builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:39.005404+00:00",
"license": null
} | 8 | [
"Mo",
"Si",
"Tc"
] | 3 | {
"Si": 2,
"Tc": 4,
"Mo": 2
} | {
"Si": 1,
"Tc": 2,
"Mo": 1
} | SiTc2Mo | ABC2 | Mo-Si-Tc | 430.228447 | 2.470385 | 53.778556 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.1034548691,
0,
0
],
[
-3.9538984149,
6.8278930512,
0
],
[
-2.7778845399,
2.3823717106,
7.7757483154
... | -52.795768 | [
[
0.43239998,
0.33012907,
0.5085001
],
[
1.27894457,
-0.99796787,
-1.08741963
],
[
-1.56395159,
1.01033565,
1.53489107
],
[
-0.4994073,
0.93382325,
0.73453785
],
[
0.67556524,
-0.09863101,
-1.76461743
],
[
-0.92004833,
-1.402456... | [
-9.54964571,
-34.38295858,
-36.02130849,
-2.20305426,
-4.57413435,
8.69368115
] | matpes-20240214_1093599_6 | 0 | PBE | null | -3.541031 | [
0.7446658964,
1.9529773512,
2.4130091791,
1.2887898846,
1.8920864525,
2.0549414715,
0.9619149034,
1.2126395237
] | [
3.84154,
3.617204,
13.59584,
13.286675,
13.140194,
13.192785,
11.725281,
11.600481
] | [
-0.04812,
0.030049,
-1.005537,
1.953337,
-2.247619,
1.052683,
1.835713,
-1.191343
] | {
"original_mp_id": "mp-1093599",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.54155,
-0.534221,
0.261499,
0.150684,
0.068056,
0.158258,
0.182885,
0.254388
] | {
"partial_charges": [
-0.256632,
-0.087807,
-0.054046,
0.022542,
-0.073837,
0.079792,
0.17476,
0.195229
],
"bond_order_sums": [
4.198907,
4.263136,
4.831208,
3.558559,
3.66009,
3.462208,
4.213917,
4.48289
],
"spin_moments": [
-0.036402,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:00.157327+00:00",
"license": null
} | 5 | [
"Al",
"N",
"Pr"
] | 3 | {
"Pr": 3,
"Al": 1,
"N": 1
} | {
"Pr": 3,
"Al": 1,
"N": 1
} | Pr3AlN | ABC3 | Al-N-Pr | 173.575414 | 4.436173 | 34.715083 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5054419564,
0,
0
],
[
-0.8734590521,
19.4699780895,
0
],
[
0.9206805783,
1.7977439319,
2.5431967825
... | -28.711569 | [
[
-0.19752677,
0.18134982,
0.1919076
],
[
-0.10379215,
0.57502593,
-0.49774479
],
[
0.03790346,
-0.09400737,
0.07226843
],
[
-0.35808274,
-0.19752443,
-0.22846388
],
[
0.6214982,
-0.46484396,
0.46203264
]
] | [
-20.08296734,
-26.83866092,
-25.38335059,
35.72295964,
-13.38766285,
3.83192844
] | matpes-20240214_1094072_11 | 0 | PBE | null | -3.797616 | [
0.3297470379,
0.7675789904,
0.124486079,
0.4684387832,
0.903224269
] | [
11.721967,
12.721724,
13.107408,
2.617907,
6.830994
] | [
-2.320473,
-3.402047,
-3.811096,
-0.034387,
0.031112
] | {
"original_mp_id": "mp-1094072",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 711,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.037449,
0.056339,
-0.005529,
0.045371,
-1.13363
] | {
"partial_charges": [
1.014347,
0.051265,
-0.089926,
0.171202,
-1.146888
],
"bond_order_sums": [
3.338214,
3.31565,
3.485676,
2.67212,
3.101349
],
"spin_moments": [
-2.793395,
-3.351109,
-3.482093,
0.016926,
0.072782
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.479789+00:00",
"license": null
} | 2 | [
"Er",
"U"
] | 2 | {
"Er": 1,
"U": 1
} | {
"Er": 1,
"U": 1
} | ErU | AB | Er-U | 50.201362 | 13.405939 | 25.100681 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9912203235,
0,
0
],
[
-0.4351864784,
2.9117247893,
0
],
[
0.4333928416,
0.7859670041,
5.7639045042
... | -14.658447 | [
[
-0.41962533,
0.0279497,
0.10160041
],
[
0.41962533,
-0.0279497,
-0.10160041
]
] | [
28.16169674,
19.0640201,
12.57520957,
27.75649845,
-0.39470095,
-37.6756177
] | matpes-20240214_1184350_23 | 0 | PBE | null | -3.487665 | [
0.432653726,
0.432653726
] | [
21.66648,
14.33352
] | [
-2.499898,
2.733563
] | {
"original_mp_id": "mp-1184350",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 789,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.048253,
-0.048253
] | {
"partial_charges": [
0.183565,
-0.183565
],
"bond_order_sums": [
3.748845,
5.863543
],
"spin_moments": [
-2.533857,
2.767522
],
"dipoles": [
[
0.015082,
0.002873,
-0.003236
],
[
-0.017773,
-0.000529,
0.027057
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:13.198725+00:00",
"license": null
} | 4 | [
"Ac",
"Rb"
] | 2 | {
"Rb": 3,
"Ac": 1
} | {
"Rb": 3,
"Ac": 1
} | Rb3Ac | AB3 | Ac-Rb | 470.945898 | 1.704464 | 117.736475 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.1392934059,
0,
0
],
[
1.546961797,
9.863933602,
0
],
[
-2.8944076098,
3.4534205156,
4.7088319121
... | -3.626495 | [
[
0.11009394,
0.21886174,
-0.25972517
],
[
-0.16920253,
-0.11275885,
0.22530655
],
[
0.15095852,
-0.08061495,
0.04570111
],
[
-0.09184993,
-0.02548794,
-0.01128249
]
] | [
-0.69769975,
-0.76505437,
-0.00986416,
-1.93695294,
-2.06900714,
1.03375758
] | matpes-20240214_975055_27 | 0 | PBE | null | -0.724643 | [
0.3570410352,
0.3034915088,
0.1771322567,
0.0959861412
] | [
8.644013,
8.682584,
8.702692,
11.970711
] | [
0.174677,
0.171163,
0.039757,
1.553545
] | {
"original_mp_id": "mp-975055",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 94,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.056412,
0.05334,
0.072096,
-0.181848
] | {
"partial_charges": [
0.211795,
0.231585,
0.122212,
-0.565592
],
"bond_order_sums": [
1.236843,
1.274352,
1.063469,
2.386451
],
"spin_moments": [
0.26792,
0.250213,
0.07981,
1.341199
],
"dipoles": [
[
0.028223,
-0.085601,
0.107768
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:11.369444+00:00",
"license": null
} | 16 | [
"Ca",
"Mg",
"W"
] | 3 | {
"Ca": 2,
"Mg": 12,
"W": 2
} | {
"Ca": 1,
"Mg": 6,
"W": 1
} | CaMg6W | ABC6 | Ca-Mg-W | 356.309969 | 3.446331 | 22.269373 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.073954,
0,
0
],
[
0,
6.342705,
0
],
[
0,
0,
11.071512
]
],
"pbc": [
true,
t... | -42.145251 | [
[
0,
0,
0.0582991
],
[
0,
0,
0.0582991
],
[
0,
0.08017624,
-0.00515768
],
[
0,
-0.08017624,
-0.00515768
],
[
0,
0,
-0.03448752
],
[
0,
0.04048238,
0.04625728
],
[
0,
-0.04048238,
0.04625728
],
[
0,
... | [
-3.52328929,
-2.09141487,
-2.35674279,
0,
0,
0
] | mp-1023156 | 0 | PBE | 0.362504 | -2.051997 | [
0.0582991,
0.0582991,
0.0803419637,
0.0803419637,
0.03448752,
0.0614699849,
0.0614699849,
0.02978615,
0.0803419637,
0.0803419637,
0.03448752,
0.0614699849,
0.0614699849,
0.02978615,
0.07622464,
0.07622464
] | [
8.997997,
8.997997,
7.23473,
7.249658,
8.477219,
7.24051,
7.240476,
6.955761,
7.23473,
7.249658,
8.477219,
7.24051,
7.240476,
6.955761,
18.603649,
18.603649
] | [
0.023982,
0.023982,
-0.003313,
-0.002903,
-0.011932,
-0.015068,
-0.015068,
-0.007365,
-0.003313,
-0.002903,
-0.011932,
-0.015068,
-0.015068,
-0.007365,
0.486069,
0.486069
] | {
"original_mp_id": "mp-1023156",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.165726,
-0.165726,
0.011258,
0.011259,
0.067229,
0.01642,
0.01642,
0.033557,
0.011257,
0.011258,
0.067229,
0.01642,
0.01642,
0.033557,
0.009584,
0.009584
] | {
"partial_charges": [
0.400199,
0.400199,
0.214376,
0.214377,
-0.014999,
0.156826,
0.156825,
0.216623,
0.214375,
0.214377,
-0.015,
0.156826,
0.156825,
0.216623,
-1.344226,
-1.344226
],
"bond_order_sums": [
2.321686,
2.321686,
2.114595,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:17.747759+00:00",
"license": null
} | 22 | [
"Co",
"Li",
"Ni",
"O"
] | 4 | {
"Li": 4,
"Co": 2,
"Ni": 4,
"O": 12
} | {
"Li": 2,
"Co": 1,
"Ni": 2,
"O": 6
} | Li2Co(NiO3)2 | AB2C2D6 | Co-Li-Ni-O | 204.092773 | 4.657133 | 9.276944 | {
"crystal_system": "Orthorhombic",
"symbol": "Aea2",
"number": 41,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.48009,
-4.167925,
0
],
[
2.48009,
4.167925,
0
],
[
0,
0,
9.872117
]
],
"pbc": [
t... | -129.87811 | [
[
-0.00909117,
0.00004948,
-0.05892062
],
[
0.00909033,
0.0000477,
0.05891681
],
[
-0.00908017,
0.00004079,
0.05895522
],
[
0.00908155,
0.00004097,
-0.05895538
],
[
5.4e-7,
-0.12526658,
0.00000115
],
[
-0.00000118,
-0.12525048,
... | [
55.79972466,
51.48065679,
27.44427524,
0.00002211,
0.00089243,
-0.00003196
] | mp-757774 | 0.3109 | PBE | -1.219847 | -4.802592 | [
0.0596178772,
0.0596139822,
0.0596503907,
0.0596507591,
0.12526658,
0.12525048,
0.07354669,
0.0734264019,
0.2182752304,
0.2180522101,
0.3301109997,
0.3303800369,
0.330382513,
0.4261115898,
0.3301145907,
0.4259243479,
0.4259196046,
0.4261086606,
0.3488094527,
0.3488113709,
0.3... | [
2.104089,
2.104089,
2.104089,
2.104089,
7.659709,
7.659714,
14.729934,
14.729937,
14.629798,
14.629826,
6.872299,
6.8723,
6.8723,
7.020167,
6.872299,
7.020179,
7.020178,
7.020167,
6.993709,
6.993709,
6.993707,
6.993706
] | [
-0.00209,
-0.00209,
-0.00209,
-0.00209,
0.039876,
0.039874,
-0.733097,
-0.733106,
-0.037612,
-0.037619,
0.004792,
0.004791,
0.004791,
-0.11951,
0.004792,
-0.119514,
-0.119515,
-0.11951,
-0.017908,
-0.017908,
-0.017907,
-0.017907
] | {
"original_mp_id": "mp-757774",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.452605,
0.452605,
0.452605,
0.452605,
0.729806,
0.729805,
0.728848,
0.728844,
0.807698,
0.807697,
-0.43178,
-0.43178,
-0.43178,
-0.595697,
-0.43178,
-0.595694,
-0.595695,
-0.595697,
-0.558305,
-0.558305,
-0.558303,
-0.558303
] | {
"partial_charges": [
0.849348,
0.849348,
0.849349,
0.849349,
1.172336,
1.172321,
1.026747,
1.026734,
1.190777,
1.190778,
-0.723163,
-0.723168,
-0.723168,
-0.933139,
-0.723164,
-0.933133,
-0.933133,
-0.933138,
-0.887974,
-0.887974,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.597215+00:00",
"license": null
} | 4 | [
"Ga",
"Ni",
"V"
] | 3 | {
"V": 1,
"Ga": 1,
"Ni": 2
} | {
"V": 1,
"Ga": 1,
"Ni": 2
} | VGaNi2 | ABC2 | Ga-Ni-V | 52.334733 | 7.553177 | 13.083683 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.029538253,
0,
0
],
[
-0.5874001053,
3.8200646181,
0
],
[
0.1932453447,
0.3845974539,
3.3998833585
... | -22.817469 | [
[
0.37980668,
0.81573556,
-1.02258862
],
[
-0.91101419,
0.26050403,
0.08393954
],
[
0.24760747,
-0.58876145,
0.0908697
],
[
0.28360004,
-0.48747814,
0.84777939
]
] | [
-25.00163362,
-11.17713809,
15.60687305,
-69.31430259,
-44.34910306,
33.0308875
] | matpes-20240214_30658_11 | 0 | PBE | null | -4.609587 | [
1.3621178744,
0.9512386927,
0.6451409199,
1.0182307272
] | [
10.122058,
13.025358,
16.454295,
16.398289
] | [
0.854937,
0.026378,
0.149308,
0.203479
] | {
"original_mp_id": "mp-30658",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.427908,
-0.532564,
0.024116,
0.08054
] | {
"partial_charges": [
0.63991,
-0.076173,
-0.378798,
-0.184939
],
"bond_order_sums": [
3.542378,
3.808997,
3.740654,
3.468314
],
"spin_moments": [
0.880186,
0.023557,
0.139693,
0.190667
],
"dipoles": [
[
-0.018272,
0.026515,
-0.012323
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:28.502954+00:00",
"license": null
} | 5 | [
"Co",
"Mn",
"N"
] | 3 | {
"Mn": 1,
"Co": 2,
"N": 2
} | {
"Mn": 1,
"Co": 2,
"N": 2
} | Mn(CoN)2 | AB2C2 | Co-Mn-N | 50.787308 | 6.565929 | 10.157462 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8164399804,
0,
0
],
[
-0.7532638582,
2.5939442437,
0
],
[
0.9455798715,
-0.4189034912,
6.951748573
... | -38.390103 | [
[
0.40071296,
-0.38614704,
-0.35699985
],
[
-0.67442751,
1.07861672,
0.39640655
],
[
-0.91085714,
-1.00417272,
0.64369624
],
[
0.18264264,
1.10967121,
0.20941702
],
[
1.00192905,
-0.79796818,
-0.89251997
]
] | [
-65.70969553,
40.39464202,
-38.19120365,
-70.07424379,
-48.39955393,
-65.91753046
] | matpes-20240214_1245597_8 | 0 | PBE | null | -4.732154 | [
0.6611575498,
1.3324431124,
1.5007892692,
1.1439335717,
1.5611556407
] | [
11.881278,
8.422681,
8.411772,
6.129268,
6.155002
] | [
2.648389,
0.01699,
-0.004456,
0.001902,
-0.002421
] | {
"original_mp_id": "mp-1245597",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 59,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.582572,
0.464422,
0.521829,
-0.814897,
-0.753925
] | {
"partial_charges": [
0.72056,
0.346234,
0.388594,
-0.737783,
-0.717605
],
"bond_order_sums": [
3.539769,
3.528558,
3.695295,
3.722787,
3.504463
],
"spin_moments": [
2.632666,
0.026843,
-0.014011,
0.008962,
0.005945
],
"dipoles": [
[
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:25.858891+00:00",
"license": null
} | 4 | [
"P",
"Tl"
] | 2 | {
"Tl": 2,
"P": 2
} | {
"Tl": 1,
"P": 1
} | TlP | AB | P-Tl | 114.486634 | 6.82734 | 28.621658 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3mc",
"number": 186,
"point_group": "6mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.159479,
-3.740327,
0
],
[
2.159479,
3.740327,
0
],
[
0,
0,
7.087062
]
],
"pbc": [
... | -14.332688 | [
[
0,
0,
-0.00039535
],
[
0,
0,
-0.00039535
],
[
0,
0,
0.00039535
],
[
0,
0,
0.00039535
]
] | [
-0.41872434,
-0.41872426,
0.27059479,
0,
0,
0
] | mp-1187503 | 0 | PBE | 0.230335 | -2.549874 | [
0.00039535,
0.00039535,
0.00039535,
0.00039535
] | [
12.482039,
12.482225,
5.517775,
5.517961
] | [
0.000005,
0.000005,
-0.000005,
-0.000005
] | {
"original_mp_id": "mp-1187503",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.293349,
0.293348,
-0.293349,
-0.293348
] | {
"partial_charges": [
0.477585,
0.477584,
-0.477584,
-0.477585
],
"bond_order_sums": [
3.109934,
3.109934,
3.091543,
3.091543
],
"spin_moments": [
-0.000002,
-0.000002,
0.000002,
0.000002
],
"dipoles": [
[
0,
-0.000032,
0.002726
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:14.051862+00:00",
"license": null
} | 20 | [
"Ir",
"O",
"V",
"Zn"
] | 4 | {
"V": 2,
"Zn": 4,
"Ir": 2,
"O": 12
} | {
"V": 1,
"Zn": 2,
"Ir": 1,
"O": 6
} | VZn2IrO6 | ABC2D6 | Ir-O-V-Zn | 255.4999 | 6.108874 | 12.774995 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.6110825668,
0,
0
],
[
-0.7376189124,
4.9321916003,
0
],
[
-2.4750583159,
0.0840509256,
9.2321772805
... | -119.98094 | [
[
-0.19007556,
1.29515881,
-0.61982251
],
[
-0.86640172,
1.48774901,
-1.28941957
],
[
-0.66778125,
0.07557193,
-0.71440937
],
[
-0.95304648,
0.59272055,
-0.88798841
],
[
0.00813575,
-0.00939029,
0.27969785
],
[
-0.26491811,
0.16... | [
-29.01742963,
-28.76809848,
-1.68827755,
13.16810481,
11.51558118,
-63.10411872
] | matpes-20240214_1047088_0 | 0 | PBE | null | -4.564679 | [
1.4483594186,
2.1509653379,
0.9808280494,
1.4311319505,
0.2799736689,
1.0698472209,
0.4669370452,
0.3268831033,
1.8791743698,
1.0413079368,
1.3043400665,
0.8850614157,
0.7263099891,
0.7917526452,
1.2675878732,
0.71918486,
0.8677806644,
0.6732729447,
2.251309704,
2.2347037307
] | [
8.991448,
9.023409,
10.744993,
10.738473,
10.765909,
10.696407,
7.645717,
7.592307,
7.042819,
7.074593,
7.079809,
7.109438,
7.02292,
6.826986,
6.956075,
6.955301,
6.874708,
6.862316,
6.938877,
7.057495
] | [
0.714483,
-0.062419,
0.00773,
0.002588,
0.003027,
0.005348,
0.562711,
0.225328,
-0.00284,
0.006713,
-0.003362,
0.013315,
0.12562,
-0.062104,
-0.006395,
0.013087,
0.007827,
0.229689,
0.02127,
0.025856
] | {
"original_mp_id": "mp-1047088",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 304,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.178655,
1.223931,
0.599309,
0.596717,
0.641796,
0.664767,
0.773378,
0.803055,
-0.525822,
-0.575487,
-0.591719,
-0.588283,
-0.52336,
-0.520491,
-0.509362,
-0.588666,
-0.512954,
-0.439323,
-0.55276,
-0.553379
] | {
"partial_charges": [
1.757035,
1.757949,
0.923555,
0.954046,
0.971203,
1.059423,
1.06771,
1.135495,
-0.854219,
-0.892404,
-0.877579,
-0.903617,
-0.81351,
-0.669508,
-0.76362,
-0.806387,
-0.703536,
-0.665126,
-0.771271,
-0.90564
],
"... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:24.175965+00:00",
"license": null
} | 4 | [
"Ga",
"Tl"
] | 2 | {
"Tl": 3,
"Ga": 1
} | {
"Tl": 3,
"Ga": 1
} | Tl3Ga | AB3 | Ga-Tl | 119.163971 | 9.515772 | 29.790993 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.8520601963,
0,
0
],
[
-4.3508606896,
10.6057126293,
0
],
[
-3.8261106571,
4.3610561986,
0.6667332455... | -8.826965 | [
[
-0.05678099,
0.39693531,
-0.34533986
],
[
0.7480054,
0.04688086,
0.12514827
],
[
-0.43954657,
-0.27708127,
0.46771452
],
[
-0.25167784,
-0.1667349,
-0.24752293
]
] | [
25.21666639,
11.0600516,
17.21515039,
3.54986923,
7.9773813,
-25.54074687
] | matpes-20240214_1187539_2 | 0 | PBE | null | -2.022555 | [
0.5291893235,
0.759849974,
0.6990937631,
0.390397058
] | [
13.011289,
13.024215,
13.022879,
12.941616
] | [
0.000013,
0.000011,
0.00004,
0.000062
] | {
"original_mp_id": "mp-1187539",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 204,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.021457,
0.052068,
0.068881,
-0.142406
] | {
"partial_charges": [
0.007962,
0.03945,
0.080061,
-0.127473
],
"bond_order_sums": [
2.284479,
2.399247,
2.299831,
2.540657
],
"spin_moments": [
0.000035,
0.000034,
0.000061,
-0.000006
],
"dipoles": [
[
0.050527,
0.119572,
0.002992
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:14.888159+00:00",
"license": null
} | 4 | [
"H",
"Re"
] | 2 | {
"Re": 3,
"H": 1
} | {
"Re": 3,
"H": 1
} | Re3H | AB3 | H-Re | 64.014988 | 14.51669 | 16.003747 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6777989546,
0,
0
],
[
-0.5366139511,
5.7701909275,
0
],
[
0.270315094,
0.2586154374,
4.1429865
... | -36.714185 | [
[
0.4222654,
-0.51557837,
-0.39908619
],
[
0.07820409,
0.56593721,
0.18554233
],
[
-0.33258996,
0.02095236,
0.44894926
],
[
-0.16787954,
-0.0713112,
-0.2354054
]
] | [
-69.81342518,
-161.52336055,
-143.28572212,
19.64977722,
10.28061066,
-36.09729794
] | matpes-20240214_1186895_14 | 0 | PBE | null | -5.423462 | [
0.7767875583,
0.6006885729,
0.5591158386,
0.2977994788
] | [
13.012297,
12.938217,
12.803804,
1.245682
] | [
-0.000474,
-0.000241,
0.005453,
-0.00005
] | {
"original_mp_id": "mp-1186895",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 179,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.012021,
0.009945,
0.025544,
-0.023468
] | {
"partial_charges": [
-0.024489,
0.024136,
-0.015354,
0.015707
],
"bond_order_sums": [
5.592783,
5.578819,
5.150224,
1.196703
],
"spin_moments": [
-0.000538,
-0.000251,
0.005486,
-0.000008
],
"dipoles": [
[
-0.025356,
0.016445,
0.07960... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:30.069314+00:00",
"license": null
} | 5 | [
"Hf",
"O",
"Sr"
] | 3 | {
"Sr": 1,
"Hf": 1,
"O": 3
} | {
"Sr": 1,
"Hf": 1,
"O": 3
} | SrHfO3 | ABC3 | Hf-O-Sr | 87.878051 | 5.935372 | 17.57561 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0435571336,
0,
0
],
[
-0.5562479018,
3.8452568865,
0
],
[
-1.6198946794,
0.8898155552,
5.6518610309
... | -41.817006 | [
[
-0.76433196,
-0.55265066,
-0.7105587
],
[
0.25880643,
-0.91930226,
1.85071893
],
[
-0.13672497,
0.63862046,
-0.43960022
],
[
-0.18916828,
1.10792525,
-0.33329347
],
[
0.83141877,
-0.27459279,
-0.36726655
]
] | [
-23.5112461,
-45.53835936,
21.22499295,
-40.04873034,
-11.3188552,
89.49551347
] | matpes-20240214_4551_5 | 2.209 | PBE | null | -6.731026 | [
1.1808978632,
2.0826084537,
0.787259908,
1.1723342249,
0.9494962297
] | [
8.43273,
7.570126,
7.326679,
7.342986,
7.327478
] | [
0.000012,
0.00001,
-0.000001,
-0.000004,
0.000009
] | {
"original_mp_id": "mp-4551",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 252,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.947253,
1.370916,
-0.806932,
-0.771872,
-0.739365
] | {
"partial_charges": [
1.435309,
2.019785,
-1.162913,
-1.150755,
-1.141426
],
"bond_order_sums": [
1.671909,
3.674299,
1.849263,
1.963028,
1.985166
],
"spin_moments": [
0.000001,
0.000018,
0.000001,
-0.000001,
0.000008
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.743095+00:00",
"license": null
} | 8 | [
"Mn",
"P",
"V"
] | 3 | {
"Mn": 3,
"V": 1,
"P": 4
} | {
"Mn": 3,
"V": 1,
"P": 4
} | Mn3VP4 | AB3C4 | Mn-P-V | 91.554319 | 6.160313 | 11.44429 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.817561618,
0,
0
],
[
-0.0123269776,
3.7782389239,
0
],
[
-0.4138755555,
-0.5235250441,
8.6003474678
... | -58.331936 | [
[
-0.46994777,
-1.24895805,
-0.41011702
],
[
0.24712531,
-0.5800791,
-1.35747859
],
[
0.52727566,
1.15873202,
0.6449362
],
[
-0.74507319,
2.05441289,
-1.46932188
],
[
0.61595235,
0.11297801,
-1.59487635
],
[
0.43393406,
-0.12911... | [
155.3953636,
201.38106786,
103.45215877,
-105.95255892,
36.22290001,
28.72111169
] | matpes-20240214_1221742_1 | 0 | PBE | null | -3.96663 | [
1.3960455176,
1.4967667832,
1.4271027356,
2.6333729641,
1.7134152737,
3.4430639179,
0.9289547561,
0.9607987575
] | [
12.480457,
12.489564,
12.499742,
10.052075,
5.613926,
5.65092,
5.509735,
5.703582
] | [
1.464728,
1.159747,
0.790101,
0.11327,
-0.051826,
-0.023147,
-0.045442,
-0.016812
] | {
"original_mp_id": "mp-1221742",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 225,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.460519,
0.471098,
0.470053,
1.157292,
-0.612432,
-0.667173,
-0.519566,
-0.759789
] | {
"partial_charges": [
0.296892,
0.295229,
0.290727,
0.880145,
-0.426926,
-0.435283,
-0.266053,
-0.634731
],
"bond_order_sums": [
4.108052,
4.085768,
3.997531,
3.891415,
4.721777,
4.751293,
4.587618,
4.880479
],
"spin_moments": [
1.435332,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:13.333939+00:00",
"license": null
} | 2 | [
"Sb",
"U"
] | 2 | {
"U": 1,
"Sb": 1
} | {
"U": 1,
"Sb": 1
} | USb | AB | Sb-U | 51.809514 | 11.531541 | 25.904757 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.3505132878,
0,
0
],
[
0.2095920637,
3.3008116493,
0
],
[
-0.0001413271,
-0.513995775,
2.9335488756
... | -14.618897 | [
[
0.48018657,
0.47895584,
0.02314508
],
[
-0.48018657,
-0.47895584,
-0.02314508
]
] | [
79.88159053,
-25.14171181,
54.16066873,
-56.64946297,
6.10466138,
21.40430109
] | matpes-20240214_177_41 | 0 | PBE | null | -4.27219 | [
0.6786114746,
0.6786114746
] | [
13.488246,
5.511754
] | [
2.680058,
-0.008511
] | {
"original_mp_id": "mp-177",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 619,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.234321,
-0.234321
] | {
"partial_charges": [
0.207001,
-0.207001
],
"bond_order_sums": [
5.088778,
4.018713
],
"spin_moments": [
2.727207,
-0.05566
],
"dipoles": [
[
0.024918,
0.037357,
-0.009644
],
[
-0.018682,
-0.004739,
0.01011
]
],
"rsquared_mo... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.502541+00:00",
"license": null
} | 4 | [
"H",
"O",
"Si"
] | 3 | {
"Si": 1,
"H": 2,
"O": 1
} | {
"Si": 1,
"H": 2,
"O": 1
} | SiH2O | ABC2 | H-O-Si | 161.914712 | 0.472793 | 40.478678 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5430527953,
0,
0
],
[
-0.3269636938,
3.2557193089,
0
],
[
-0.7976054655,
-1.0416143835,
19.5561779172... | -17.261931 | [
[
-1.84877526,
-0.98910566,
-1.04640844
],
[
1.0029738,
0.05393261,
0.36236629
],
[
-0.69205991,
0.32335399,
0.49674362
],
[
1.53786138,
0.61181906,
0.18729853
]
] | [
-17.88732445,
-18.66144304,
1.79152806,
5.90391015,
53.60431336,
-1.95780421
] | matpes-20240214_675098_39 | 0.6258 | PBE | null | -3.163682 | [
2.3433460248,
1.0677895383,
0.9111854619,
1.6656593066
] | [
2.762312,
0.364105,
1.484972,
7.38861
] | [
-0.000551,
0.00001,
-0.000407,
0.00013
] | {
"original_mp_id": "mp-675098",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 447,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.06783,
0.319113,
0.024169,
-0.411112
] | {
"partial_charges": [
0.257882,
0.431313,
-0.093477,
-0.595717
],
"bond_order_sums": [
3.777452,
0.871545,
0.958296,
2.141848
],
"spin_moments": [
-0.000826,
0.000055,
-0.000226,
0.00018
],
"dipoles": [
[
-0.066944,
0.149648,
0.142335
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.334669+00:00",
"license": null
} | 8 | [
"Co",
"Mn",
"Re"
] | 3 | {
"Mn": 4,
"Co": 2,
"Re": 2
} | {
"Mn": 2,
"Co": 1,
"Re": 1
} | Mn2CoRe | ABC2 | Co-Mn-Re | 389.650959 | 3.025879 | 48.70637 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.1758058943,
0,
0
],
[
2.9798586912,
6.7138221066,
0
],
[
-3.055592481,
3.4871067284,
7.0986432025
... | -52.946616 | [
[
-0.84759966,
0.52264448,
-0.25024188
],
[
-0.23996512,
0.4373696,
1.10534675
],
[
-0.28549053,
-0.39174378,
-0.023092
],
[
0.58633514,
0.414334,
0.34666755
],
[
-0.14823853,
-0.09749186,
-0.36810153
],
[
0.47672755,
-0.2195498... | [
-12.28658388,
-31.21463802,
-30.16280413,
5.13932086,
16.6058365,
11.47244395
] | matpes-20240214_1097237_10 | 0 | PBE | null | -2.470235 | [
1.026744094,
1.212710544,
0.4852847333,
0.7972703119,
0.408629491,
0.5249685017,
1.96549923,
2.4302036689
] | [
12.643519,
12.681743,
12.780343,
12.755445,
9.256803,
9.225359,
13.362671,
13.294117
] | [
4.031443,
4.07311,
3.67646,
3.750652,
-1.426853,
-1.495483,
-0.754192,
-1.323056
] | {
"original_mp_id": "mp-1097237",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.003911,
-0.006429,
0.003223,
-0.00011,
0.046934,
0.048203,
-0.044671,
-0.051061
] | {
"partial_charges": [
0.076028,
0.0794,
0.09408,
0.106095,
-0.015091,
-0.019327,
-0.139267,
-0.181918
],
"bond_order_sums": [
3.068762,
3.065034,
3.123119,
3.13067,
2.200528,
2.250929,
4.605265,
4.458485
],
"spin_moments": [
4.051748,
4.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:34.270452+00:00",
"license": null
} | 35 | [
"O",
"Pr",
"Si",
"V"
] | 4 | {
"Pr": 4,
"V": 5,
"Si": 4,
"O": 22
} | {
"Pr": 4,
"V": 5,
"Si": 4,
"O": 22
} | Pr4V5(Si2O11)2 | A4B4C5D22 | O-Pr-Si-V | 426.270958 | 4.996631 | 12.17917 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.855391,
6.78683,
0
],
[
-2.855391,
6.78683,
0
],
[
0,
2.030786,
10.99824
]
],
"pbc": [
... | -296.491633 | [
[
0,
-0.06661981,
-0.01047533
],
[
0,
0.06661981,
0.01047533
],
[
0,
0.39194972,
0.11441028
],
[
0,
-0.39194972,
-0.11441028
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,... | [
-50.21096114,
-35.08104317,
-42.63798955,
0.05997051,
0,
0
] | mp-17712 | 0 | PBE | -2.833999 | -6.645326 | [
0.0674383542,
0.0674383542,
0.4083066191,
0.4083066191,
0,
0,
0,
0,
0,
0.2223798255,
0.2223798255,
0.3145529283,
0.3145529283,
0.1035047228,
0.1035047228,
0.1243208151,
0.1243208151,
0.1243208151,
0.1243208151,
0.2864763421,
0.2864763421,
0.3917472463,
0.3917472463,
0.5... | [
10.912847,
10.912847,
10.890366,
10.890366,
9.10513,
9.123522,
9.130172,
9.062291,
9.123522,
0.852506,
0.852502,
0.82897,
0.82897,
7.633322,
7.633319,
7.479405,
7.479405,
7.479405,
7.479405,
7.507831,
7.507833,
7.462265,
7.462265,
7.468892,
7.468892,
7.468892,
7.1... | [
-2.091503,
-2.091503,
-2.106106,
-2.106106,
-1.872663,
-1.683726,
-1.587232,
-1.355852,
-1.683726,
-0.002063,
-0.002063,
-0.003452,
-0.003452,
-0.001207,
-0.001207,
-0.020944,
-0.020944,
-0.020944,
-0.020944,
0.005377,
0.005377,
-0.017653,
-0.017653,
-0.023053,
-0.023... | {
"original_mp_id": "mp-17712",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.393246,
1.393246,
1.369532,
1.369532,
1.209517,
1.177881,
1.118949,
1.19964,
1.177881,
0.330695,
0.330695,
0.303953,
0.303953,
-0.268869,
-0.268869,
-0.513957,
-0.513957,
-0.513957,
-0.513957,
-0.531905,
-0.531905,
-0.461274,
-0.461274,
-0.563784,
-0.563784,
-0.56... | {
"partial_charges": [
2.034451,
2.034451,
2.097293,
2.097293,
1.823473,
1.757045,
1.733221,
1.871685,
1.757046,
1.711084,
1.711084,
1.727445,
1.727445,
-0.903941,
-0.903941,
-1.132096,
-1.132096,
-1.132096,
-1.132096,
-1.067338,
-1.0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:01.278487+00:00",
"license": null
} | 12 | [
"F",
"Mn",
"O"
] | 3 | {
"Mn": 4,
"O": 4,
"F": 4
} | {
"Mn": 1,
"O": 1,
"F": 1
} | MnOF | ABC | F-Mn-O | 139.605289 | 4.278978 | 11.633774 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmmm",
"number": 65,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.823048,
-0.144224,
3.040481
],
[
-0.660477,
4.779784,
3.040463
],
[
0.660492,
-4.77979,
3.040476
... | -87.204418 | [
[
0.00060513,
0.00067389,
0
],
[
-0.00009262,
-0.00010337,
0.05789603
],
[
-0.00009291,
-0.00010325,
-0.05789603
],
[
0.00014638,
0.00016301,
0
],
[
0.06500845,
0.07239599,
-0.09016984
],
[
0.0650089,
0.07239582,
0.09017
]... | [
-31.28862905,
-37.02819833,
-57.01676152,
0.00003194,
-0.00018675,
-26.61213973
] | mp-755209 | 0.194 | PBE | -2.024741 | -4.890108 | [
0.0009057097,
0.0578961964,
0.0578961966,
0.0002190876,
0.1326569937,
0.1326572302,
0.1329407004,
0.1329404743,
0.0066680842,
0.0342383045,
0.0066680838,
0.0342382992
] | [
11.27222,
11.18404,
11.183542,
11.258345,
7.037792,
7.037026,
7.037063,
7.037872,
7.7379,
7.73793,
7.737868,
7.738405
] | [
-3.5516,
3.655886,
3.65584,
3.657324,
0.035862,
0.036193,
0.036203,
0.035854,
0.144307,
0.074903,
0.144303,
0.074926
] | {
"original_mp_id": "mp-755209",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.750386,
0.756845,
0.756849,
0.765545,
-0.503779,
-0.5038,
-0.503769,
-0.503769,
-0.254191,
-0.253068,
-0.254186,
-0.253065
] | {
"partial_charges": [
1.362016,
1.35595,
1.355982,
1.387468,
-0.859182,
-0.859217,
-0.859185,
-0.859223,
-0.506921,
-0.505384,
-0.506926,
-0.505378
],
"bond_order_sums": [
2.64553,
2.743988,
2.743934,
2.618754,
2.048719,
2.048726,
2.0486... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:01.977350+00:00",
"license": null
} | 4 | [
"Cr",
"Si",
"Tc"
] | 3 | {
"Cr": 1,
"Si": 2,
"Tc": 1
} | {
"Cr": 1,
"Si": 2,
"Tc": 1
} | CrSi2Tc | ABC2 | Cr-Si-Tc | 52.521599 | 6.518243 | 13.1304 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.4879663773,
0,
0
],
[
3.0764128056,
4.1339125582,
0
],
[
-1.9534539452,
2.095593601,
2.315075776
... | -30.860986 | [
[
0.53561658,
0.62259154,
0.15889352
],
[
-0.80021492,
-0.61475101,
0.60937887
],
[
0.07319048,
0.64889354,
0.30846182
],
[
0.19140787,
-0.65673407,
-1.07673421
]
] | [
164.24171325,
-7.32304959,
-2.26284541,
40.68512198,
-30.36002505,
-109.14415603
] | matpes-20240214_1093862_60 | 0 | PBE | null | -5.090055 | [
0.8365121022,
1.1788152229,
0.7221969032,
1.2756540167
] | [
11.504113,
3.861183,
4.194398,
13.440306
] | [
1.523659,
-0.018515,
-0.03723,
0.004644
] | {
"original_mp_id": "mp-1093862",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 68,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.711073,
-0.681145,
-0.651795,
0.621867
] | {
"partial_charges": [
0.548093,
-0.188314,
-0.412018,
0.05224
],
"bond_order_sums": [
3.638449,
4.900816,
4.792289,
5.283719
],
"spin_moments": [
1.491527,
-0.012915,
-0.016514,
0.010461
],
"dipoles": [
[
0.022339,
0.016583,
-0.007802
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:25.054006+00:00",
"license": null
} | 24 | [
"Gd",
"O",
"Sb"
] | 3 | {
"Gd": 4,
"Sb": 4,
"O": 16
} | {
"Gd": 1,
"Sb": 1,
"O": 4
} | GdSbO4 | ABC4 | Gd-O-Sb | 324.544834 | 7.020016 | 13.522701 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.367608,
-0.457123,
-0.013501
],
[
-0.196711,
7.400171,
0.930534
],
[
-0.227424,
-0.410708,
8.135503
... | -196.76782 | [
[
-0.00962735,
0.02239219,
0.0305471
],
[
0.00536087,
-0.0216421,
-0.02912279
],
[
-0.02191909,
0.00421627,
0.01718753
],
[
0.02471076,
-0.00096174,
-0.02340481
],
[
0.01412757,
-0.05614762,
-0.13463183
],
[
-0.01214328,
0.06343... | [
-6.91763918,
-6.8629593,
-3.70867509,
0.05401513,
-0.35361491,
-0.70542359
] | mp-1213602 | 1.6406 | PBE | -2.256225 | -5.576453 | [
0.0390796796,
0.036677736,
0.0281715216,
0.0340489608,
0.1465533115,
0.1513821034,
0.1567613093,
0.1670327183,
0.0697404076,
0.0615994131,
0.0824745133,
0.0927585941,
0.0567683031,
0.0618218803,
0.0627039949,
0.0620380946,
0.0169788628,
0.0186264921,
0.0835002575,
0.0816716649,... | [
15.867732,
15.867579,
15.858973,
15.859124,
2.374372,
2.373955,
2.319214,
2.318574,
7.151908,
7.15179,
7.201523,
7.201709,
7.13529,
7.135539,
7.169259,
7.169338,
7.252322,
7.252413,
7.217013,
7.217153,
7.190133,
7.190136,
7.262482,
7.26247
] | [
-6.952891,
-6.953868,
-6.956399,
6.954053,
-0.001783,
-0.002035,
-0.00383,
-0.000906,
-0.004602,
-0.006871,
-0.00671,
-0.00582,
-0.004941,
-0.003485,
-0.004329,
0.001083,
0.00011,
-0.005169,
-0.015415,
0.000188,
-0.00945,
-0.000205,
-0.012693,
-0.004031
] | {
"original_mp_id": "mp-1213602",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.38432,
1.384463,
1.358955,
1.358774,
0.915203,
0.915119,
0.900136,
0.900191,
-0.493609,
-0.493759,
-0.494179,
-0.494205,
-0.469254,
-0.469243,
-0.491215,
-0.491217,
-0.651321,
-0.651209,
-0.674892,
-0.674911,
-0.610075,
-0.610146,
-0.673952,
-0.673975
] | {
"partial_charges": [
2.046662,
2.04677,
2.058741,
2.058458,
1.994673,
1.995513,
2.010681,
2.010926,
-0.907118,
-0.90684,
-0.94428,
-0.944266,
-0.899736,
-0.899923,
-0.932041,
-0.932154,
-1.142229,
-1.142319,
-1.08726,
-1.087107,
-1.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:41.091856+00:00",
"license": null
} | 5 | [
"Ni",
"O",
"Zr"
] | 3 | {
"Zr": 1,
"Ni": 1,
"O": 3
} | {
"Zr": 1,
"Ni": 1,
"O": 3
} | ZrNiO3 | ABC3 | Ni-O-Zr | 56.384003 | 5.82872 | 11.276801 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2064016408,
0,
0
],
[
0.718388403,
3.2703028628,
0
],
[
-0.3183380724,
1.2419121343,
4.0988043709
... | -36.534038 | [
[
-0.83284692,
-0.98247652,
0.25329488
],
[
-0.4949584,
0.60824279,
-0.85069728
],
[
1.60492922,
0.13655767,
-0.32173406
],
[
-0.20822969,
0.19969226,
0.51660924
],
[
-0.0688942,
0.03798381,
0.40252723
]
] | [
59.40551862,
23.07162747,
-16.50532172,
-143.2357256,
117.31724013,
115.00804691
] | matpes-20240214_1188025_29 | 0 | PBE | null | -5.874352 | [
1.3126509059,
1.1569913446,
1.642546378,
0.5917108325,
0.4101430866
] | [
9.603625,
15.095497,
7.147898,
7.044579,
7.108401
] | [
-0.009975,
0.741878,
0.081399,
0.126475,
0.032833
] | {
"original_mp_id": "mp-1188025",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 517,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.341553,
0.517574,
-0.633976,
-0.606323,
-0.618827
] | {
"partial_charges": [
2.011774,
0.718368,
-0.989029,
-0.850218,
-0.890894
],
"bond_order_sums": [
3.058814,
2.786341,
2.338761,
2.370266,
2.196973
],
"spin_moments": [
-0.011946,
0.776665,
0.070042,
0.108613,
0.029236
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:34.905517+00:00",
"license": null
} | 38 | [
"B",
"Li",
"O",
"Sn"
] | 4 | {
"Li": 6,
"Sn": 2,
"B": 10,
"O": 20
} | {
"Li": 3,
"Sn": 1,
"B": 5,
"O": 10
} | Li3Sn(BO2)5 | AB3C5D10 | B-Li-O-Sn | 441.09982 | 2.662149 | 11.60789 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.842871,
0,
0
],
[
2.214138,
6.89078,
0
],
[
2.258215,
0.317474,
9.354706
]
],
"pbc": [
... | -271.166005 | [
[
-0.15799595,
0.01451362,
-0.00870924
],
[
0.03207018,
0.02387111,
0.00381174
],
[
0.13074214,
0.05852849,
0.06896767
],
[
-0.13074214,
-0.05852849,
-0.06896767
],
[
-0.03207018,
-0.02387111,
-0.00381174
],
[
0.15799595,
-0.014... | [
-3.14255614,
-2.2017192,
-4.2160491,
0.73633462,
-0.58862026,
-3.4899103
] | mp-768284 | 3.8113 | PBE | -2.262019 | -6.162441 | [
0.1589000196,
0.0401603747,
0.1589831149,
0.1589831149,
0.0401603747,
0.1589000196,
0.0705700034,
0.0705700034,
0.2304935518,
0.0119984811,
0.0663516879,
0.2534153704,
0.3209547609,
0.3209547609,
0.2534153704,
0.0663516879,
0.0119984811,
0.2304935518,
0.2324295608,
0.1073578876... | [
2.089859,
2.087516,
2.100278,
2.100278,
2.087516,
2.089859,
12.572288,
12.572286,
0.693987,
0.648112,
0.68447,
0.689613,
0.699229,
0.699229,
0.689613,
0.68447,
0.648112,
0.693987,
7.515029,
7.605274,
7.601229,
7.52283,
7.501176,
7.604967,
7.603005,
7.59675,
7.5847... | [
0,
0,
-0.000001,
-0.000001,
0,
0,
0,
0,
-0.000002,
-0.000001,
0,
0,
0.000001,
0.000001,
0,
0,
-0.000001,
-0.000002,
0.000001,
0.000002,
0,
0,
-0.000001,
-0.000001,
0.000001,
0,
-0.000002,
0.000002,
0.000002,
-0.000002,
0,
0.000001,
-0.000001,
-0.0000... | {
"original_mp_id": "mp-768284",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.543154,
0.563069,
0.624274,
0.624272,
0.563068,
0.543149,
0.654148,
0.65415,
0.084982,
0.075442,
0.111635,
0.120958,
0.080226,
0.080225,
0.120959,
0.111633,
0.07544,
0.084982,
-0.330857,
-0.268284,
-0.223887,
-0.371839,
-0.344899,
-0.242095,
-0.520557,
-0.223606,
... | {
"partial_charges": [
0.861932,
0.856435,
0.842805,
0.842802,
0.856435,
0.861926,
1.023414,
1.023416,
0.96701,
1.072016,
1.018468,
1.021458,
0.996221,
0.996219,
1.021459,
1.018465,
1.072013,
0.96701,
-0.870583,
-0.864324,
-0.845198,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:21.925171+00:00",
"license": null
} | 4 | [
"N"
] | 1 | {
"N": 4
} | {
"N": 2
} | N2 | A | N | 22.069378 | 4.215556 | 5.517344 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7247067951,
0,
0
],
[
-0.1499427008,
3.6155568352,
0
],
[
0.3219744287,
0.7723156323,
2.2402429591
... | -21.346796 | [
[
-2.9243525,
3.7715372,
1.49728318
],
[
-0.44819403,
-1.80094977,
-2.62331632
],
[
3.30271623,
-2.52403144,
-1.48872886
],
[
0.06983029,
0.55344401,
2.614762
]
] | [
895.68094148,
544.86603046,
1413.30318176,
41.54122105,
106.11961363,
853.51834952
] | matpes-20240214_999498_49 | 0 | PBE | null | -2.211143 | [
5.001818401,
3.21342286,
4.4153123134,
2.6736037212
] | [
5.055949,
4.934402,
5.063012,
4.946637
] | [
-0.000137,
0.000004,
-0.000087,
-0.000036
] | {
"original_mp_id": "mp-999498",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 201,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.03248,
-0.022639,
0.018374,
-0.028214
] | {
"partial_charges": [
0.056914,
-0.037324,
0.033141,
-0.05273
],
"bond_order_sums": [
4.17203,
4.004991,
4.108411,
3.93324
],
"spin_moments": [
-0.000137,
-0.000002,
-0.000087,
-0.00003
],
"dipoles": [
[
0.011834,
0.014818,
0.010083
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.067709+00:00",
"license": null
} | 3 | [
"B",
"Ba",
"Ta"
] | 3 | {
"Ba": 1,
"Ta": 1,
"B": 1
} | {
"Ba": 1,
"Ta": 1,
"B": 1
} | BaTaB | ABC | B-Ba-Ta | 62.552467 | 8.736026 | 20.850822 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.4777519469,
0,
0
],
[
-1.4964754321,
8.1123816367,
0
],
[
1.6198127949,
2.0198578453,
1.7220114498
... | -19.12183 | [
[
0.47568668,
-0.69965476,
0.0926449
],
[
0.06765607,
0.28627146,
0.11056926
],
[
-0.54334275,
0.4133833,
-0.20321416
]
] | [
41.09121863,
10.93593311,
41.55868876,
-113.37993564,
47.71564901,
67.51270064
] | matpes-20240214_631570_51 | 0 | PBE | null | -4.634981 | [
0.8511037999,
0.3142518956,
0.7123223228
] | [
9.281534,
10.469259,
4.249207
] | [
0.002704,
0.013133,
-0.000306
] | {
"original_mp_id": "mp-631570",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 790,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.387474,
0.539151,
-0.926626
] | {
"partial_charges": [
0.636475,
0.204816,
-0.841292
],
"bond_order_sums": [
3.177265,
5.068258,
3.830958
],
"spin_moments": [
0.002726,
0.013543,
-0.000739
],
"dipoles": [
[
0.081219,
0.019123,
-0.039576
],
[
0.047918,
0.058705... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:10.386115+00:00",
"license": null
} | 4 | [
"N"
] | 1 | {
"N": 4
} | {
"N": 2
} | N2 | A | N | 28.42337 | 3.273176 | 7.105843 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2423943635,
0,
0
],
[
-1.2536419963,
3.2486962638,
0
],
[
-0.9949666072,
-1.8799534352,
2.6983645782
... | -26.029317 | [
[
0.49319055,
-3.74208992,
-0.27738225
],
[
2.19492517,
2.20215147,
-2.2786152
],
[
-4.62050468,
-0.61200286,
0.87824195
],
[
1.93238896,
2.15194131,
1.67775551
]
] | [
41.74861432,
-195.96162053,
107.6649393,
35.74589833,
-27.69864578,
83.53360403
] | matpes-20240214_999498_6 | 2.4551 | PBE | null | -3.381773 | [
3.7846287533,
3.8547703989,
4.7428809727,
3.3436270793
] | [
4.974285,
5.075629,
4.988468,
4.961618
] | [
-0.000018,
-0.000066,
-0.00004,
-0.000022
] | {
"original_mp_id": "mp-999498",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.016507,
-0.023873,
-0.003398,
0.010763
] | {
"partial_charges": [
0.035292,
-0.066532,
0.008135,
0.023105
],
"bond_order_sums": [
3.224956,
3.551973,
3.466415,
3.289704
],
"spin_moments": [
-0.000023,
-0.000061,
-0.000038,
-0.000024
],
"dipoles": [
[
-0.064808,
-0.08473,
-0.1476... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:35.347976+00:00",
"license": null
} | 4 | [
"Ce",
"Cu"
] | 2 | {
"Ce": 3,
"Cu": 1
} | {
"Ce": 3,
"Cu": 1
} | Ce3Cu | AB3 | Ce-Cu | 88.803667 | 9.04833 | 22.200917 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9493321021,
0,
0
],
[
0.2389832549,
5.7197775224,
0
],
[
0.7872062718,
-0.426751637,
5.2641479176
... | -20.512424 | [
[
-0.0593057,
-0.57058439,
-0.08722043
],
[
-0.00657947,
0.15125725,
0.47745578
],
[
-0.21261453,
0.35498861,
-0.26458674
],
[
0.2784997,
0.06433853,
-0.12564861
]
] | [
8.35695129,
57.18702782,
-5.065199,
13.28633679,
-33.98803313,
-5.13278515
] | matpes-20240214_1006330_1 | 0 | PBE | null | -3.991421 | [
0.5802509074,
0.5008852832,
0.4911496662,
0.3122324495
] | [
11.864498,
11.727815,
11.724134,
17.683553
] | [
0.043641,
0.13015,
0.044769,
0.003141
] | {
"original_mp_id": "mp-1006330",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 27,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.10958,
-0.034806,
-0.051779,
0.196166
] | {
"partial_charges": [
0.079719,
0.177645,
0.1885,
-0.445864
],
"bond_order_sums": [
4.992046,
4.47698,
4.642843,
2.533015
],
"spin_moments": [
0.048114,
0.126915,
0.045927,
0.000745
],
"dipoles": [
[
-0.001218,
0.107587,
0.054418
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.309169+00:00",
"license": null
} | 12 | [
"F",
"O",
"Se",
"Y"
] | 4 | {
"Y": 2,
"Se": 2,
"O": 6,
"F": 2
} | {
"Y": 1,
"Se": 1,
"O": 3,
"F": 1
} | YSeO3F | ABCD3 | F-O-Se-Y | 199.979679 | 3.900379 | 16.664973 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.00453225,
0,
0
],
[
0,
4.38371485,
0.00467637
],
[
0,
0.70502502,
6.51350245
]
],
"pbc"... | -82.248263 | [
[
0,
0.00509563,
-0.00015247
],
[
0,
-0.00509563,
0.00015247
],
[
0,
0.76679151,
-0.33177301
],
[
0,
-0.76679151,
0.33177301
],
[
0,
0.52844611,
0.41797739
],
[
0,
-0.52844611,
-0.41797739
],
[
-0.42965435,
-0.11... | [
34.52249091,
26.69028374,
38.86513986,
5.55307865,
0,
0
] | mp-1101793 | 4.0663 | PBE | -2.418638 | -5.500868 | [
0.0050979106,
0.0050979106,
0.8354894075,
0.8354894075,
0.6737658271,
0.6737658271,
0.5704867638,
0.5704867638,
0.5704867638,
0.5704867638,
0.0226451513,
0.0226451513
] | [
8.709165,
8.709165,
4.049515,
4.049515,
7.097523,
7.097523,
7.169934,
7.169934,
7.16996,
7.16996,
7.803903,
7.803903
] | [
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0,
0,
0.000001,
0.000001
] | {
"original_mp_id": "mp-1101793",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.262117,
1.262116,
0.715742,
0.715743,
-0.478027,
-0.478027,
-0.52859,
-0.52859,
-0.52859,
-0.52859,
-0.442652,
-0.442652
] | {
"partial_charges": [
1.88584,
1.885839,
1.301428,
1.301429,
-0.834986,
-0.834986,
-0.85774,
-0.85774,
-0.85774,
-0.85774,
-0.636802,
-0.636802
],
"bond_order_sums": [
2.53632,
2.536321,
4.011003,
4.011003,
2.178574,
2.178574,
2.17549,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.881515+00:00",
"license": null
} | 4 | [
"Li",
"Sb",
"Tl"
] | 3 | {
"Li": 2,
"Tl": 1,
"Sb": 1
} | {
"Li": 2,
"Tl": 1,
"Sb": 1
} | Li2TlSb | ABC2 | Li-Sb-Tl | 110.779959 | 5.096818 | 27.69499 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0906387567,
0,
0
],
[
1.4119686564,
21.1538739951,
0
],
[
-0.3645799891,
8.781890924,
1.0287243222
... | -11.122162 | [
[
0.05612085,
-0.15309283,
-0.20008292
],
[
0.05660298,
0.07923608,
-0.15209894
],
[
0.4207622,
0.39249877,
0.29930822
],
[
-0.53348602,
-0.31864202,
0.05287363
]
] | [
-23.58530135,
-10.6865,
-9.13273893,
11.95933545,
13.90239442,
12.57883246
] | matpes-20240214_1097580_11 | 0 | PBE | null | -2.229464 | [
0.2581087741,
0.1805999481,
0.6485996639,
0.6236470887
] | [
2.150014,
2.148954,
13.250392,
6.45064
] | [
-0.000019,
-0.000018,
0.000087,
-0.000066
] | {
"original_mp_id": "mp-1097580",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 939,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.127207,
0.127288,
0.048142,
-0.302637
] | {
"partial_charges": [
0.673828,
0.680853,
-0.101936,
-1.252745
],
"bond_order_sums": [
0.644886,
0.639146,
2.23944,
2.826493
],
"spin_moments": [
-0.000005,
-0.000002,
0.000007,
-0.000016
],
"dipoles": [
[
0.00732,
-0.004977,
0.004247
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:25.119699+00:00",
"license": null
} | 6 | [
"Mn",
"Pr",
"Tb"
] | 3 | {
"Tb": 1,
"Pr": 1,
"Mn": 4
} | {
"Tb": 1,
"Pr": 1,
"Mn": 4
} | TbPrMn4 | ABC4 | Mn-Pr-Tb | 121.072229 | 7.126254 | 20.178705 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2906275391,
0,
0
],
[
-0.5282930276,
3.9935602742,
0
],
[
0.9701067849,
-1.0409257108,
9.2130953718
... | -48.567187 | [
[
-0.03573439,
-0.05930032,
-0.25241706
],
[
-0.29325796,
-0.07211667,
0.25081612
],
[
0.1735485,
-0.00439974,
-0.38349753
],
[
0.50892098,
0.16649789,
-0.15602442
],
[
-0.4304653,
-0.39767528,
0.31344268
],
[
0.07698817,
0.3669... | [
-13.99049214,
-6.72592253,
-23.33085419,
11.30697872,
2.03839446,
-1.59587807
] | matpes-20240214_1217499_25 | 0 | PBE | null | -3.233258 | [
0.2617400366,
0.392568174,
0.4209617501,
0.5577326697,
0.6645993654,
0.4386913955
] | [
18.241554,
12.418125,
13.592626,
13.170545,
13.115424,
13.461726
] | [
5.725698,
-2.580232,
2.174795,
-1.865719,
-1.9931,
2.271591
] | {
"original_mp_id": "mp-1217499",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 211,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.237876,
0.145954,
-0.136629,
-0.067868,
-0.054644,
-0.124689
] | {
"partial_charges": [
0.422397,
0.320908,
-0.417857,
-0.01086,
0.029205,
-0.343793
],
"bond_order_sums": [
3.166634,
3.380122,
4.254123,
4.297273,
4.236326,
4.175002
],
"spin_moments": [
7.556992,
-4.207555,
1.285675,
-1.097112,
-1.167146,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:56.113053+00:00",
"license": null
} | 4 | [
"H",
"Mg",
"Ni"
] | 3 | {
"Mg": 1,
"Ni": 1,
"H": 2
} | {
"Mg": 1,
"Ni": 1,
"H": 2
} | MgNiH2 | ABC2 | H-Mg-Ni | 38.195741 | 3.69595 | 9.548935 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3031624707,
0,
0
],
[
0.0645288874,
3.0354057218,
0
],
[
-0.223374405,
0.0503398868,
3.8095024387
... | -13.931082 | [
[
-0.11119436,
-0.50103046,
0.53001034
],
[
-0.8847321,
1.41746483,
-0.77326037
],
[
1.06294279,
-0.2281219,
-0.01266707
],
[
-0.06701633,
-0.68831248,
0.2559171
]
] | [
-31.99720425,
111.05500729,
-45.68937619,
-20.54253319,
-17.88513226,
2.42930229
] | matpes-20240214_1017509_8 | 0 | PBE | null | -2.850637 | [
0.7377714199,
1.8411651292,
1.0872200471,
0.7374000411
] | [
6.485128,
16.556415,
1.503614,
1.454844
] | [
0.000321,
0.000051,
0.000054,
0.000026
] | {
"original_mp_id": "mp-1017509",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 32,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.183383,
-0.01219,
-0.075221,
-0.095972
] | {
"partial_charges": [
0.962145,
-0.491471,
-0.245512,
-0.225162
],
"bond_order_sums": [
1.596586,
3.930662,
1.467466,
1.648433
],
"spin_moments": [
0.000252,
0.00012,
0.000052,
0.000027
],
"dipoles": [
[
-0.031681,
-0.042728,
0.003936
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.100412+00:00",
"license": null
} | 3 | [
"Fe",
"O"
] | 2 | {
"Fe": 1,
"O": 2
} | {
"Fe": 1,
"O": 2
} | FeO2 | AB2 | Fe-O | 115.131472 | 1.266969 | 38.377157 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
35.1927419069,
0,
0
],
[
-0.8235321618,
2.6853224928,
0
],
[
-2.9321482489,
-0.8812426381,
1.2182726692... | -20.070418 | [
[
0.82140585,
0.70142327,
-0.24473318
],
[
0.01985032,
-0.4552642,
1.09081076
],
[
-0.84125617,
-0.24615908,
-0.84607759
]
] | [
-14.29781436,
-58.99221182,
-32.11367492,
4.12830567,
-11.93943025,
17.89997693
] | matpes-20240214_1431292_49 | 0.3072 | PBE | null | -4.556923 | [
1.107518173,
1.1821707327,
1.2182583981
] | [
12.444088,
6.755268,
6.800644
] | [
3.161362,
0.424033,
0.41457
] | {
"original_mp_id": "mp-1431292",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 894,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.798772,
-0.397402,
-0.401371
] | {
"partial_charges": [
1.10083,
-0.530813,
-0.570017
],
"bond_order_sums": [
3.056967,
1.606357,
1.566262
],
"spin_moments": [
3.33006,
0.338551,
0.331354
],
"dipoles": [
[
-0.015253,
0.023644,
0.02529
],
[
-0.054681,
-0.038102,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:41.844383+00:00",
"license": null
} | 6 | [
"B",
"O"
] | 2 | {
"B": 4,
"O": 2
} | {
"B": 2,
"O": 1
} | B2O | AB2 | B-O | 47.643873 | 2.622449 | 7.940646 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7429028882,
0,
0
],
[
1.018812225,
2.4077360289,
0
],
[
0.5844654624,
1.207061819,
7.2141930131
... | -37.896003 | [
[
-0.75395155,
1.83296497,
3.34988268
],
[
0.52369266,
-2.15650661,
0.43594564
],
[
0.82913468,
0.80140013,
-3.92051785
],
[
-1.19250679,
0.4394831,
2.81347782
],
[
1.60412559,
-0.55556955,
-5.13388614
],
[
-1.01049459,
-0.36177... | [
87.79661502,
47.83194229,
93.25003573,
-53.22923086,
-59.63752093,
44.0525959
] | matpes-20240214_614006_45 | 0 | PBE | null | -5.606251 | [
3.8922894922,
2.2615975244,
4.0865837442,
3.0872115708,
5.4072787363,
2.6794558736
] | [
1.527462,
2.830123,
1.434412,
3.020646,
7.669926,
7.517432
] | [
0.000015,
0.000001,
-0.000028,
0.000005,
0.000028,
-0.000028
] | {
"original_mp_id": "mp-614006",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 588,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.138381,
-0.141854,
0.165219,
-0.073839,
-0.004397,
-0.083509
] | {
"partial_charges": [
0.672046,
-0.465815,
0.718123,
-0.00872,
-0.399131,
-0.516504
],
"bond_order_sums": [
3.169133,
3.814128,
2.837663,
3.84734,
2.75429,
2.391541
],
"spin_moments": [
0.000028,
0.000001,
-0.00004,
0.000009,
0.000009,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:38.766629+00:00",
"license": null
} | 5 | [
"Hg",
"O",
"Sn"
] | 3 | {
"Sn": 1,
"Hg": 1,
"O": 3
} | {
"Sn": 1,
"Hg": 1,
"O": 3
} | SnHgO3 | ABC3 | Hg-O-Sn | 70.442268 | 8.658339 | 14.088454 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.977211582,
0,
0
],
[
1.6682221289,
3.8287184105,
0
],
[
1.5333441762,
-0.953709267,
6.1797400387
... | -21.420333 | [
[
-0.14949926,
-0.78419384,
1.44995854
],
[
0.01273648,
-1.22903095,
-1.75226366
],
[
0.42597383,
0.75520283,
0.78832553
],
[
-0.16042851,
1.29153643,
-0.51274454
],
[
-0.12878254,
-0.03351447,
0.02672413
]
] | [
66.65198943,
-25.02202868,
19.16737181,
68.04627059,
-6.15618802,
-52.69018433
] | matpes-20240214_1016837_12 | 0 | PBE | null | -3.217891 | [
1.6552008262,
2.1403521271,
1.1718541545,
1.3988247282,
0.1357289263
] | [
11.740952,
11.126754,
7.010875,
7.019253,
7.102166
] | [
0.002597,
0.004449,
-0.011531,
-0.018884,
-0.060576
] | {
"original_mp_id": "mp-1016837",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 216,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.657078,
0.586952,
-0.414789,
-0.404371,
-0.42487
] | {
"partial_charges": [
1.651197,
0.748517,
-0.749267,
-0.784143,
-0.866304
],
"bond_order_sums": [
3.546915,
2.411777,
2.116138,
1.902208,
1.953843
],
"spin_moments": [
0.002095,
0.000721,
-0.011331,
-0.018216,
-0.057216
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:01.971460+00:00",
"license": null
} | 4 | [
"C",
"O",
"Sc"
] | 3 | {
"Sc": 2,
"C": 1,
"O": 1
} | {
"Sc": 2,
"C": 1,
"O": 1
} | Sc2CO | ABC2 | C-O-Sc | 54.470425 | 3.594868 | 13.617606 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2315776662,
0,
0
],
[
1.7645656096,
3.019936776,
0
],
[
-1.6984716861,
0.2848487687,
5.5814663799
... | -33.086366 | [
[
-0.03684677,
-0.44223493,
0.23381879
],
[
0.09598786,
0.41901028,
1.30626373
],
[
0.36184473,
-0.07231392,
-0.76532692
],
[
-0.42098581,
0.09553857,
-0.7747556
]
] | [
54.79089845,
-27.78727889,
66.42060092,
26.82141271,
11.04513718,
-47.49157465
] | matpes-20240214_1219429_20 | 0.7904 | PBE | null | -6.504326 | [
0.5015980904,
1.3751757038,
0.8496388681,
0.8869063707
] | [
9.38699,
9.215163,
6.00739,
7.390457
] | [
-0.000012,
0.000037,
-0.000029,
0.000007
] | {
"original_mp_id": "mp-1219429",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 183,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.646065,
0.804877,
-0.712368,
-0.738575
] | {
"partial_charges": [
1.438861,
1.507811,
-1.872041,
-1.074631
],
"bond_order_sums": [
2.880348,
2.421073,
3.534259,
2.010187
],
"spin_moments": [
-0.000009,
0.000045,
-0.00003,
-0.000004
],
"dipoles": [
[
0.015996,
-0.020469,
-0.03359... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:44.316069+00:00",
"license": null
} | 4 | [
"Al",
"Co",
"Si"
] | 3 | {
"Al": 1,
"Co": 2,
"Si": 1
} | {
"Al": 1,
"Co": 2,
"Si": 1
} | AlCo2Si | ABC2 | Al-Co-Si | 49.002976 | 5.860108 | 12.250744 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9867430327,
0,
0
],
[
-0.7707783566,
22.151152185,
0
],
[
0.440060459,
8.6111804427,
0.5548912733
... | -22.486147 | [
[
-0.27637059,
0.48115178,
0.40638185
],
[
0.07351495,
0.10858026,
0.16163972
],
[
0.77588658,
-0.70904671,
-0.76691083
],
[
-0.57303094,
0.11931468,
0.19888925
]
] | [
59.52556223,
204.65874866,
63.08944875,
282.07866248,
-13.59742467,
-179.66273446
] | matpes-20240214_1015811_8 | 0 | PBE | null | -4.527824 | [
0.6877746335,
0.2081382229,
1.3011146925,
0.6181887938
] | [
1.183289,
10.024523,
9.339303,
4.452885
] | [
-0.014683,
0.580322,
0.782995,
-0.037136
] | {
"original_mp_id": "mp-1015811",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 748,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.346898,
0.407388,
0.3775,
-0.43799
] | {
"partial_charges": [
0.723728,
-0.359424,
-0.105116,
-0.259188
],
"bond_order_sums": [
3.286877,
4.188058,
3.848944,
4.659059
],
"spin_moments": [
-0.027961,
0.589214,
0.780811,
-0.030564
],
"dipoles": [
[
-0.010944,
0.008741,
-0.0099... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.273948+00:00",
"license": null
} | 3 | [
"Pt",
"Sn",
"Th"
] | 3 | {
"Th": 1,
"Sn": 1,
"Pt": 1
} | {
"Th": 1,
"Sn": 1,
"Pt": 1
} | ThSnPt | ABC | Pt-Sn-Th | 77.549401 | 11.687717 | 25.8498 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5342327248,
0,
0
],
[
0.0295430614,
3.4494720603,
0
],
[
-1.8602541038,
0.5547605287,
6.3610772867
... | -18.954548 | [
[
-0.04515856,
-0.17742527,
-0.11805578
],
[
0.29152867,
0.61190996,
-0.8452271
],
[
-0.24637011,
-0.43448469,
0.96328288
]
] | [
9.00808353,
21.16970878,
-22.92148503,
-15.57376272,
0.93799089,
6.89416665
] | matpes-20240214_19886_7 | 0 | PBE | null | -5.576092 | [
0.217844415,
1.0834350996,
1.085075612
] | [
10.723755,
13.947684,
11.328562
] | [
0.001307,
-0.000065,
-0.000083
] | {
"original_mp_id": "mp-19886",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 321,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.097422,
-0.216955,
0.119532
] | {
"partial_charges": [
0.569095,
-0.007077,
-0.562018
],
"bond_order_sums": [
4.341666,
3.523528,
4.170565
],
"spin_moments": [
0.001417,
-0.000058,
-0.0002
],
"dipoles": [
[
-0.003241,
-0.017758,
-0.132194
],
[
-0.002178,
-0.00... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.040655+00:00",
"license": null
} | 4 | [
"Ag",
"In",
"Se"
] | 3 | {
"In": 1,
"Ag": 1,
"Se": 2
} | {
"In": 1,
"Ag": 1,
"Se": 2
} | InAgSe2 | ABC2 | Ag-In-Se | 119.11001 | 5.306115 | 29.777502 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1534951599,
0,
0
],
[
0.4440779305,
4.1144372196,
0
],
[
0.3831307985,
1.5184751342,
6.9698609157
... | -13.436288 | [
[
0.0185542,
-0.21529978,
0.69600597
],
[
0.2599332,
-0.22146612,
0.19444029
],
[
-0.06608328,
-0.11490328,
-0.53064074
],
[
-0.21240411,
0.55166919,
-0.35980551
]
] | [
27.70945469,
-12.98905879,
-0.48256019,
1.86818657,
1.09834025,
-0.45672167
] | matpes-20240214_1223807_7 | 0 | PBE | null | -2.86856 | [
0.7287815612,
0.3929625137,
0.5469454805,
0.6920364197
] | [
11.986098,
10.694442,
6.666184,
6.653276
] | [
-0.000046,
-0.000044,
-0.000033,
-0.000051
] | {
"original_mp_id": "mp-1223807",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 276,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.253439,
0.25065,
-0.239816,
-0.264273
] | {
"partial_charges": [
0.778806,
0.379469,
-0.565019,
-0.593256
],
"bond_order_sums": [
3.077422,
2.214437,
2.670228,
2.886307
],
"spin_moments": [
-0.000051,
-0.00004,
-0.00003,
-0.000053
],
"dipoles": [
[
-0.00771,
0.01391,
-0.016951
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.967139+00:00",
"license": null
} | 3 | [
"Br",
"Cu",
"Ir"
] | 3 | {
"Cu": 1,
"Ir": 1,
"Br": 1
} | {
"Cu": 1,
"Ir": 1,
"Br": 1
} | CuIrBr | ABC | Br-Cu-Ir | 59.399143 | 9.383775 | 19.799714 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.5995716347,
0,
0
],
[
0.9209953824,
4.4169501837,
0
],
[
-3.0261536002,
-0.7436303513,
1.4008957635
... | -11.043448 | [
[
0.52700121,
0.45866992,
0.72051851
],
[
-0.15218885,
-0.65229318,
-0.8601089
],
[
-0.37481236,
0.19362326,
0.1395904
]
] | [
31.26662867,
92.87670787,
73.26999968,
91.86684265,
4.71693812,
-70.04175869
] | matpes-20240214_631427_72 | 0 | PBE | null | -3.050394 | [
1.0036210909,
1.0901537316,
0.4443644358
] | [
16.68987,
9.133008,
7.177122
] | [
0.000317,
0.000981,
0.000175
] | {
"original_mp_id": "mp-631427",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 600,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.09909,
-0.013743,
-0.085347
] | {
"partial_charges": [
0.14014,
-0.287352,
0.147212
],
"bond_order_sums": [
2.956461,
4.546972,
3.298665
],
"spin_moments": [
0.000183,
0.001197,
0.000093
],
"dipoles": [
[
0.013625,
-0.007923,
0.021099
],
[
-0.011556,
-0.067501... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:03.746895+00:00",
"license": null
} | 30 | [
"Ca",
"La",
"Mn",
"O"
] | 4 | {
"Ca": 2,
"La": 4,
"Mn": 6,
"O": 18
} | {
"Ca": 1,
"La": 2,
"Mn": 3,
"O": 9
} | CaLa2Mn3O9 | AB2C3D9 | Ca-La-Mn-O | 358.475253 | 5.806013 | 11.949175 | {
"crystal_system": "Trigonal",
"symbol": "P-3c1",
"number": 165,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.781055,
-4.816929,
0
],
[
2.781055,
4.816929,
0
],
[
0,
0,
13.379792
]
],
"pbc": [
... | -243.268754 | [
[
0,
0,
-0.00037583
],
[
0,
0,
0.00035326
],
[
0,
0,
0.03612386
],
[
0,
0,
-0.03549766
],
[
0,
0,
0.03384001
],
[
0,
0,
-0.03437129
],
[
0,
0,
0.00103685
],
[
0,
0,
-0.00041056
],
[
0,... | [
-42.82668645,
-42.8266943,
-39.25243131,
0,
0,
6e-8
] | mp-1227187 | 0 | PBE | -2.569115 | -6.066172 | [
0.00037583,
0.00035326,
0.03612386,
0.03549766,
0.03384001,
0.03437129,
0.00103685,
0.00041056,
0.00083558,
0.00049882,
0.00090098,
0.00099695,
0.0819805152,
0.0827607585,
0.0166577054,
0.0819805152,
0.082760761,
0.0166577063,
0.0819805108,
0.0827607639,
0.0166577043,
0.081... | [
8.408937,
8.408991,
8.908741,
8.908744,
8.908742,
8.908738,
11.282997,
11.276781,
11.283046,
11.283017,
11.276965,
11.283011,
7.212287,
7.212271,
7.215541,
7.213377,
7.2135,
7.218421,
7.213573,
7.213375,
7.218332,
7.213372,
7.218369,
7.213495,
7.213555,
7.218369,
... | [
0.011955,
0.012001,
0.030072,
0.030365,
0.030323,
0.030042,
3.375281,
3.348928,
3.37524,
3.375284,
3.349628,
3.375382,
0.089027,
0.08922,
0.096344,
0.08919,
0.089287,
0.096469,
0.089102,
0.089384,
0.09646,
0.089179,
0.096436,
0.089301,
0.089091,
0.096436,
0.089398... | {
"original_mp_id": "mp-1227187",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.759539,
0.759529,
1.272453,
1.272409,
1.272411,
1.27245,
0.758482,
0.765679,
0.758429,
0.75837,
0.765665,
0.758451,
-0.626319,
-0.626306,
-0.609687,
-0.626305,
-0.626308,
-0.609688,
-0.626321,
-0.626292,
-0.609688,
-0.626293,
-0.609726,
-0.626295,
-0.626309,
-0.60... | {
"partial_charges": [
1.459417,
1.459396,
1.842211,
1.84217,
1.842172,
1.8422,
1.35557,
1.360478,
1.355558,
1.355479,
1.360491,
1.355543,
-1.019903,
-1.019914,
-1.031961,
-1.019906,
-1.01991,
-1.031962,
-1.019899,
-1.019917,
-1.03196... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:05.447997+00:00",
"license": null
} | 16 | [
"O",
"Te"
] | 2 | {
"Te": 4,
"O": 12
} | {
"Te": 1,
"O": 3
} | TeO3 | AB3 | O-Te | 207.001447 | 5.634505 | 12.93759 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9459639645,
0,
0
],
[
-1.2207186354,
6.2337803627,
0
],
[
0.131125171,
3.2236698108,
6.7138392271
... | -74.048214 | [
[
-2.42482853,
0.57488306,
0.32285607
],
[
0.19203551,
-0.35861099,
0.19677078
],
[
-0.33821754,
1.06509004,
0.21142152
],
[
1.57251271,
-0.47359983,
1.31631171
],
[
1.502669,
-1.91449277,
-1.25509698
],
[
0.08964666,
1.5774456,... | [
63.71566854,
38.80724839,
122.01442382,
-39.24802307,
44.76102397,
63.63024566
] | matpes-20240214_754658_7 | 0.0734 | PBE | null | -3.303505 | [
2.5128708631,
0.4518829706,
1.137324473,
2.1047017698,
2.7383508028,
1.8156278746,
2.2992765039,
0.6171723615,
2.1179014899,
2.7411734503,
0.863694467,
0.6176700606,
2.7948658076,
2.4275743483,
1.1466380342,
2.0295458709
] | [
3.914892,
3.113137,
3.841981,
3.161487,
6.937173,
6.974258,
6.255555,
6.992211,
6.145209,
7.001996,
7.041062,
6.908583,
6.963792,
6.992984,
6.807677,
6.948003
] | [
0.009394,
0.005665,
-0.00207,
-0.010431,
0.030417,
0.003406,
-0.223911,
0.016593,
-0.185052,
0.032074,
-0.001336,
0.032942,
0.021023,
0.00708,
0.260991,
0.000699
] | {
"original_mp_id": "mp-754658",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 417,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.872533,
1.033416,
0.917613,
1.030395,
-0.36666,
-0.365002,
-0.066932,
-0.364267,
-0.040088,
-0.395711,
-0.370107,
-0.371687,
-0.374606,
-0.399783,
-0.363734,
-0.375381
] | {
"partial_charges": [
1.482839,
1.817448,
1.563028,
1.785153,
-0.622292,
-0.667989,
-0.12124,
-0.667581,
-0.036265,
-0.667377,
-0.65158,
-0.639705,
-0.679854,
-0.676922,
-0.588984,
-0.628682
],
"bond_order_sums": [
3.510637,
5.110014,
3.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.334578+00:00",
"license": null
} | 4 | [
"Al",
"Hf",
"Re"
] | 3 | {
"Hf": 2,
"Al": 1,
"Re": 1
} | {
"Hf": 2,
"Al": 1,
"Re": 1
} | Hf2AlRe | ABC2 | Al-Hf-Re | 75.394485 | 12.557777 | 18.848621 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3422611967,
0,
0
],
[
-0.0641417314,
9.5002952679,
0
],
[
-0.0499795223,
-2.4964620218,
2.374444847
... | -36.576788 | [
[
-0.23336001,
1.28907664,
1.51638459
],
[
-0.08796704,
-0.86373674,
-0.54847953
],
[
0.17094589,
0.03865774,
-0.35581101
],
[
0.15038116,
-0.46399764,
-0.61209405
]
] | [
-11.10869941,
-23.83564744,
-27.44592506,
21.87206417,
21.92660751,
6.42889315
] | matpes-20240214_1097097_10 | 0 | PBE | null | -6.184961 | [
2.0038956317,
1.0269416493,
0.3966338274,
0.7826668699
] | [
9.093,
9.599739,
2.208117,
15.099144
] | [
0.000863,
0.001035,
0.000014,
0.000382
] | {
"original_mp_id": "mp-1097097",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 205,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.159957,
0.342726,
-0.64888,
0.146197
] | {
"partial_charges": [
0.452797,
-0.075911,
0.529042,
-0.905927
],
"bond_order_sums": [
4.338771,
4.125293,
3.202407,
5.44585
],
"spin_moments": [
0.001017,
0.001053,
-0.000025,
0.000251
],
"dipoles": [
[
-0.001954,
-0.125512,
-0.132751... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:31.789695+00:00",
"license": null
} | 18 | [
"Al",
"C",
"N",
"Si"
] | 4 | {
"Al": 9,
"Si": 1,
"C": 7,
"N": 1
} | {
"Al": 9,
"Si": 1,
"C": 7,
"N": 1
} | Al9SiC7N | ABC7D9 | Al-C-N-Si | 222.391942 | 2.755228 | 12.355108 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1285842707,
0,
0
],
[
-0.0799514927,
3.0574723265,
0
],
[
-0.3462607767,
-1.3017320966,
23.2492343796... | -106.026837 | [
[
-0.05102587,
1.08115444,
-0.69830447
],
[
-0.19345949,
0.62268792,
-0.50750395
],
[
0.57064814,
0.53043791,
-0.5245479
],
[
0.15417083,
-0.00436715,
-0.17193689
],
[
-0.16164479,
0.12231037,
-0.67758446
],
[
0.03124649,
0.1419... | [
-17.1702933,
-70.72967814,
-45.12185274,
14.61847678,
9.20955776,
-7.6798723
] | matpes-20240214_1228997_1 | 0 | PBE | null | -5.071398 | [
1.2880713083,
0.8262730053,
0.9392306295,
0.230976213,
0.7072549506,
0.1858041577,
1.8190582093,
1.6401397477,
0.8448046787,
0.5792595175,
1.5611663821,
0.3365273744,
1.3233500794,
1.3916686671,
2.369484687,
1.482403036,
0.927205388,
2.3463821324
] | [
0.698215,
0.9241,
0.873582,
1.008659,
0.776506,
0.970147,
0.918135,
0.911789,
0.776384,
2.111562,
6.652031,
6.674126,
6.803368,
6.570809,
6.360081,
6.779149,
6.906241,
7.285115
] | [
-0.000082,
-0.000212,
-0.000137,
-0.000282,
-0.000002,
0.000068,
0.000214,
0.000088,
0.000127,
0.000445,
-0.001547,
-0.000373,
-0.000144,
0.000205,
0.000594,
0.000257,
-0.000119,
-0.000041
] | {
"original_mp_id": "mp-1228997",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 563,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.304689,
0.140014,
0.179499,
0.209306,
0.176221,
0.213044,
0.335708,
0.166558,
0.170285,
0.080435,
-0.211571,
-0.238594,
-0.202238,
-0.219699,
-0.152668,
-0.19742,
-0.259438,
-0.49413
] | {
"partial_charges": [
1.462996,
1.148536,
1.151007,
1.141595,
1.341085,
1.178457,
1.219666,
1.177364,
1.327177,
0.570142,
-1.570877,
-1.488585,
-1.617738,
-1.299253,
-1.045566,
-1.596651,
-1.707558,
-1.391796
],
"bond_order_sums": [
2.90... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:58.898256+00:00",
"license": null
} | 4 | [
"Au",
"Hg",
"Nd"
] | 3 | {
"Nd": 1,
"Hg": 1,
"Au": 2
} | {
"Nd": 1,
"Hg": 1,
"Au": 2
} | NdHgAu2 | ABC2 | Au-Hg-Nd | 97.85936 | 12.535831 | 24.46484 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3673571954,
0,
0
],
[
1.7208346791,
5.5840099559,
0
],
[
-1.4110476714,
0.0668525463,
5.2043560398
... | -14.366031 | [
[
-0.232531,
-0.29070855,
-0.41505743
],
[
0.12172883,
-0.06262655,
0.72201632
],
[
0.16234907,
0.1750914,
-0.61622956
],
[
-0.0515469,
0.1782437,
0.30927067
]
] | [
29.43192135,
-5.71497158,
1.98404644,
13.82977625,
-0.47413975,
-14.01009814
] | matpes-20240214_1186308_0 | 0 | PBE | null | -2.586736 | [
0.5575435384,
0.734879282,
0.6608729753,
0.3606608474
] | [
12.711931,
12.05171,
11.602931,
11.633428
] | [
3.651254,
0.011878,
0.058567,
0.060653
] | {
"original_mp_id": "mp-1186308",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 156,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.017487,
0.094544,
-0.033726,
-0.04333
] | {
"partial_charges": [
0.874674,
0.015407,
-0.430194,
-0.459887
],
"bond_order_sums": [
2.936717,
2.95487,
3.133761,
3.036912
],
"spin_moments": [
3.78207,
0.000242,
-0.000907,
0.000947
],
"dipoles": [
[
-0.014238,
0.053767,
0.034316
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:42.969173+00:00",
"license": null
} | 8 | [
"Hg",
"Y"
] | 2 | {
"Y": 2,
"Hg": 6
} | {
"Y": 1,
"Hg": 3
} | YHg3 | AB3 | Hg-Y | 187.98807 | 12.201777 | 23.498509 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.61992348,
-1e-8,
0
],
[
-3.30996225,
5.73302189,
0
],
[
0,
0,
4.95328959
]
],
"pbc": [
... | -16.834944 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02910916,
-0.01680618,
0
],
[
0.02910916,
0.01680618,
0
],
[
-0.02910916,
0.01680618,
0
],
[
0,
0.03361236,
0
],
[
0.02910916,
-0.01680618,
0
],
[
0,
-0.03361236,
... | [
15.37618653,
15.37618643,
23.29078555,
0,
0,
-0.00000139
] | mp-30726 | 0 | PBE | -0.358002 | -1.532278 | [
0,
0,
0.033612362,
0.033612362,
0.033612362,
0.03361236,
0.033612362,
0.03361236
] | [
9.366149,
9.366148,
12.552848,
12.542346,
12.539761,
12.546356,
12.53704,
12.549352
] | [
0.000002,
0.000002,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-30726",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.012919,
-0.012918,
0.004305,
0.004305,
0.004309,
0.004305,
0.004308,
0.004305
] | {
"partial_charges": [
1.054198,
1.054197,
-0.351403,
-0.351406,
-0.351391,
-0.351402,
-0.351388,
-0.351405
],
"bond_order_sums": [
2.617249,
2.617251,
2.930901,
2.930906,
2.930874,
2.930902,
2.930868,
2.930908
],
"spin_moments": [
0.000004,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:13.001882+00:00",
"license": null
} | 18 | [
"Na",
"O",
"V"
] | 3 | {
"Na": 8,
"V": 2,
"O": 8
} | {
"Na": 4,
"V": 1,
"O": 4
} | Na4VO4 | AB4C4 | Na-O-V | 242.627749 | 2.832013 | 13.479319 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.702026,
-0.01690894,
0.05566246
],
[
2.08478207,
5.31963891,
0.04195092
],
[
2.89779459,
0.46893973,
... | -101.703383 | [
[
-0.02650348,
0.03892906,
0.04180073
],
[
0.02389784,
-0.05820171,
0.04229751
],
[
0.02650348,
-0.03892906,
-0.04180073
],
[
-0.02389784,
0.05820171,
-0.04229751
],
[
0.03609819,
0.02494392,
-0.05907446
],
[
0.02469825,
-0.0172... | [
31.27235311,
30.44543543,
29.27714287,
0.55809931,
1.30090494,
0.24401829
] | mp-754829 | 0 | PBE | -1.867517 | -4.459711 | [
0.0629698912,
0.0758130936,
0.0629698912,
0.0758130936,
0.0735871612,
0.035149874,
0.035149874,
0.0735871612,
0.1124951957,
0.1124951957,
0.0499657144,
0.0477331641,
0.0477331641,
0.0499657144,
0.0659722445,
0.0202199012,
0.0659722445,
0.0202199012
] | [
6.161534,
6.165115,
6.161539,
6.165115,
6.163875,
6.162467,
6.162467,
6.163875,
9.151588,
9.151588,
7.298768,
7.297021,
7.297027,
7.298767,
7.295877,
7.303757,
7.295868,
7.303753
] | [
0.00643,
0.0081,
0.006431,
0.0081,
0.008786,
0.005484,
0.005484,
0.008786,
0.822179,
0.822179,
0.040024,
0.033955,
0.033955,
0.040024,
0.036231,
0.030331,
0.036231,
0.030332
] | {
"original_mp_id": "mp-754829",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.660947,
0.664841,
0.660946,
0.664841,
0.637133,
0.651816,
0.651816,
0.637133,
1.08955,
1.08955,
-0.952006,
-0.910872,
-0.910872,
-0.952006,
-0.970641,
-0.870768,
-0.970641,
-0.870768
] | {
"partial_charges": [
0.867195,
0.82756,
0.867194,
0.82756,
0.848672,
0.856169,
0.856169,
0.848672,
1.740014,
1.740014,
-1.290514,
-1.27318,
-1.27318,
-1.290514,
-1.2992,
-1.276716,
-1.2992,
-1.276716
],
"bond_order_sums": [
0.680692,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:33.695525+00:00",
"license": null
} | 36 | [
"F",
"H",
"O",
"S"
] | 4 | {
"H": 12,
"S": 4,
"O": 16,
"F": 4
} | {
"H": 3,
"S": 1,
"O": 4,
"F": 1
} | H3SO4F | ABC3D4 | F-H-O-S | 412.955586 | 1.899327 | 11.470989 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.539087,
0,
0
],
[
0,
7.697721,
0
],
[
0,
0,
8.20397
]
],
"pbc": [
true,
tru... | -189.287796 | [
[
0,
-0.00520902,
-0.00753783
],
[
0,
0.00520902,
0.00753783
],
[
0,
-0.00520902,
0.00753783
],
[
0,
0.00520902,
-0.00753783
],
[
0.01546416,
0.00275053,
-0.03006901
],
[
0.01546416,
-0.00275053,
0.03006901
],
[
-0.0... | [
-1.66750543,
-0.60182777,
-0.86684211,
0,
0,
0
] | mp-24463 | 5.5067 | PBE | -1.263854 | -4.050418 | [
0.0091625744,
0.0091625744,
0.0091625744,
0.0091625744,
0.0339241952,
0.0339241952,
0.0339241952,
0.0339241952,
0.0339241952,
0.0339241952,
0.0339241952,
0.0339241952,
0.0120078026,
0.0120078026,
0.0120078026,
0.0120078026,
0.0229334622,
0.0229334622,
0.0229334622,
0.0229334622... | [
0.313331,
0.313331,
0.313331,
0.313331,
0.310379,
0.310379,
0.310379,
0.310379,
0.310379,
0.310379,
0.310379,
0.310379,
2.179115,
2.179115,
2.179115,
2.179115,
7.317367,
7.317367,
7.317363,
7.317363,
7.325713,
7.325713,
7.325713,
7.325713,
7.251819,
7.251819,
7.25... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-24463",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.335868,
0.335868,
0.335868,
0.335868,
0.325137,
0.325137,
0.325137,
0.325137,
0.325138,
0.325138,
0.325138,
0.325138,
0.610631,
0.610631,
0.610631,
0.610631,
-0.32084,
-0.32084,
-0.32084,
-0.32084,
-0.320637,
-0.320637,
-0.320637,
-0.320636,
-0.523883,
-0.523883,
... | {
"partial_charges": [
0.45023,
0.450231,
0.45023,
0.450231,
0.43461,
0.43461,
0.43461,
0.43461,
0.434611,
0.434611,
0.434611,
0.434611,
1.400138,
1.400138,
1.400138,
1.400138,
-0.6043,
-0.6043,
-0.6043,
-0.6043,
-0.619327,
-0.619... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:04.250033+00:00",
"license": null
} | 2 | [
"C",
"Tc"
] | 2 | {
"Tc": 1,
"C": 1
} | {
"Tc": 1,
"C": 1
} | TcC | AB | C-Tc | 24.425362 | 7.478991 | 12.212681 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9784093143,
0,
0
],
[
-1.1607588512,
2.103994206,
0
],
[
-0.6533563332,
-0.1012168438,
2.9180115928
... | -16.699601 | [
[
0.15430569,
-0.10116668,
-0.25923289
],
[
-0.15430569,
0.10116668,
0.25923289
]
] | [
169.12528889,
22.59718995,
-53.85572995,
32.07728595,
33.95727844,
-291.56143347
] | matpes-20240214_1009848_73 | 0 | PBE | null | -6.016943 | [
0.3181927629,
0.3181927629
] | [
12.274086,
4.725914
] | [
-0.000025,
-0.000101
] | {
"original_mp_id": "mp-1009848",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 708,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.357267,
-0.357267
] | {
"partial_charges": [
0.410176,
-0.410176
],
"bond_order_sums": [
5.153285,
3.497387
],
"spin_moments": [
-0.000035,
-0.000091
],
"dipoles": [
[
0.006874,
0.011814,
0.019296
],
[
0.002053,
-0.004033,
-0.029318
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:47.971778+00:00",
"license": null
} | 8 | [
"Cl",
"N",
"O"
] | 3 | {
"N": 2,
"Cl": 2,
"O": 4
} | {
"N": 1,
"Cl": 1,
"O": 2
} | NClO2 | ABC2 | Cl-N-O | 11,282.617796 | 0.023978 | 1,410.327225 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5390238688,
0,
0
],
[
0.6925908825,
11.3182163793,
0
],
[
-1.2522771973,
-1.9315743786,
219.618751100... | -29.659861 | [
[
0.30483011,
-0.73824643,
2.62143006
],
[
0.48680027,
0.53391296,
-0.26180886
],
[
-0.30942366,
-2.38808678,
-2.59349297
],
[
-1.1932212,
2.12209455,
-2.08303521
],
[
-0.36591612,
-0.50630885,
0.46971202
],
[
0.26970997,
0.4887... | [
0.26747089,
-0.459447,
0.2589174,
-0.41111412,
0.05967026,
0.26111913
] | matpes-20240214_722193_11 | 1.9379 | PBE | null | -2.088068 | [
2.7404059456,
0.7684929609,
3.5390545709,
3.204075186,
0.7815834186,
1.1023881454,
0.971397335,
1.7408451365
] | [
5.464157,
5.438897,
5.023326,
4.866749,
6.852348,
6.827643,
6.802873,
6.724008
] | [
0.000019,
0.000013,
0.000001,
0.000001,
0.000046,
0.000005,
0.00004,
0.000003
] | {
"original_mp_id": "mp-722193",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 344,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.339948,
-0.333383,
0.75256,
0.757114,
-0.214739,
-0.21735,
-0.187065,
-0.217189
] | {
"partial_charges": [
-0.473791,
-0.474454,
1.07829,
1.095955,
-0.299167,
-0.328998,
-0.26724,
-0.330595
],
"bond_order_sums": [
2.407227,
2.154794,
5.629475,
5.855171,
2.030534,
2.124814,
2.051696,
2.072832
],
"spin_moments": [
0.000014,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:49.947309+00:00",
"license": null
} | 20 | [
"Hf",
"N",
"O"
] | 3 | {
"Hf": 8,
"N": 8,
"O": 4
} | {
"Hf": 2,
"N": 2,
"O": 1
} | Hf2N2O | AB2C2 | Hf-N-O | 252.647416 | 10.542189 | 12.632371 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.436634,
0,
0
],
[
2.687903,
4.770822,
0
],
[
2.635654,
1.443891,
9.740731
]
],
"pbc": [... | -209.625899 | [
[
0.05361633,
-0.00088755,
-0.00799312
],
[
-0.00617832,
-0.02369718,
-0.01111469
],
[
0.04337682,
0.01988359,
0.00179957
],
[
0.00877537,
0.02024194,
-0.00668508
],
[
0.02753293,
0.01881148,
-0.00009023
],
[
-0.0243263,
0.01039... | [
-3.93150826,
-3.01169443,
-2.90527749,
-0.48517399,
0.03225792,
-0.18114941
] | mp-754837 | 2.2729 | PBE | -2.185971 | -7.524521 | [
0.0542161282,
0.0268935738,
0.0477508546,
0.0230528425,
0.0333457967,
0.0302457222,
0.0146420298,
0.0428779287,
0.0524947155,
0.0366399673,
0.0279428382,
0.0223006985,
0.0291670901,
0.0102559887,
0.0489886222,
0.0486127469,
0.0551739739,
0.0909645066,
0.1282933358,
0.0808612994... | [
7.649001,
7.629306,
7.636862,
7.662689,
7.643489,
7.622635,
7.656921,
7.637046,
6.683936,
6.690576,
6.68249,
6.684897,
6.690952,
6.690108,
6.678111,
6.67653,
7.353255,
7.341272,
7.340228,
7.349696
] | [
0.000001,
0.000001,
0.000001,
0,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
-0.000001,
-0.000001,
0,
0,
-0.000001,
-0.000001,
0,
0
] | {
"original_mp_id": "mp-754837",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.431827,
1.419,
1.428619,
1.427555,
1.427993,
1.4216,
1.423135,
1.428944,
-1.094487,
-1.073919,
-1.096603,
-1.093302,
-1.084955,
-1.08242,
-1.084504,
-1.101411,
-0.671371,
-0.67951,
-0.675086,
-0.671106
] | {
"partial_charges": [
1.943695,
1.948234,
1.94862,
1.927141,
1.943429,
1.955156,
1.92957,
1.947806,
-1.436777,
-1.436464,
-1.438159,
-1.436518,
-1.441885,
-1.439193,
-1.427707,
-1.428077,
-1.019202,
-1.012761,
-1.007865,
-1.019043
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.874686+00:00",
"license": null
} | 5 | [
"Ca",
"P",
"Ru"
] | 3 | {
"Ca": 1,
"P": 2,
"Ru": 2
} | {
"Ca": 1,
"P": 2,
"Ru": 2
} | Ca(PRu)2 | AB2C2 | Ca-P-Ru | 92.733716 | 5.446549 | 18.546743 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1197444242,
0,
0
],
[
1.3427207666,
3.8478780352,
0
],
[
-1.6052089537,
-1.6676149708,
7.7249797427
... | -32.080056 | [
[
0.24733027,
0.02851806,
0.30700316
],
[
1.67422097,
0.40081703,
-0.3966435
],
[
-0.92583763,
-1.54914402,
0.0102906
],
[
0.11536336,
2.53006679,
-0.38188121
],
[
-1.11107696,
-1.41025786,
0.46123095
]
] | [
40.43018336,
32.29789422,
-54.7719843,
61.87258971,
13.56109044,
-71.94773044
] | matpes-20240214_5157_2 | 0 | PBE | null | -4.980403 | [
0.3952676087,
1.7666341483,
1.8047516196,
2.5613238618,
1.8536594164
] | [
8.75837,
5.466053,
5.404923,
14.194683,
14.175971
] | [
0.000541,
0.000329,
0.000387,
0.001712,
0.001511
] | {
"original_mp_id": "mp-5157",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 143,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.323115,
-0.621646,
-0.602481,
0.44614,
0.454872
] | {
"partial_charges": [
0.761216,
-0.434066,
-0.378771,
0.007805,
0.043816
],
"bond_order_sums": [
1.9588,
4.834835,
4.801677,
5.034076,
5.008697
],
"spin_moments": [
0.000586,
0.000213,
0.00028,
0.001805,
0.001595
],
"dipoles": [
[
0.01... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.163270+00:00",
"license": null
} | 3 | [
"Ga",
"Pu"
] | 2 | {
"Pu": 1,
"Ga": 2
} | {
"Pu": 1,
"Ga": 2
} | PuGa2 | AB2 | Ga-Pu | 88.01727 | 7.234115 | 29.33909 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6939188785,
0,
0
],
[
-1.2084151301,
6.0103982352,
0
],
[
-0.8368919269,
1.3137142851,
3.964398394
... | -18.708589 | [
[
-0.02080349,
-0.01773188,
0.05357879
],
[
0.71314561,
0.75531,
-0.60867425
],
[
-0.69234212,
-0.73757812,
0.55509546
]
] | [
-51.3443123,
-39.72204719,
-10.60323119,
1.12423675,
-23.248604,
36.65704777
] | matpes-20240214_21200_152 | 0 | PBE | null | -2.639686 | [
0.0601489111,
1.2039743352,
1.1539021033
] | [
15.163153,
13.403727,
13.43312
] | [
5.629423,
0.150992,
0.155728
] | {
"original_mp_id": "mp-21200",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 946,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.444375,
-0.211852,
-0.232524
] | {
"partial_charges": [
0.680252,
-0.32496,
-0.355292
],
"bond_order_sums": [
3.659937,
2.768144,
2.832201
],
"spin_moments": [
5.855168,
0.039618,
0.041357
],
"dipoles": [
[
-0.007279,
-0.013016,
0.007782
],
[
0.048694,
0.251674... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:03.714134+00:00",
"license": null
} | 2 | [
"Mo",
"Pd"
] | 2 | {
"Mo": 1,
"Pd": 1
} | {
"Mo": 1,
"Pd": 1
} | MoPd | AB | Mo-Pd | 31.024426 | 10.831036 | 15.512213 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6680979782,
0,
0
],
[
-0.7626309437,
2.5909202506,
0
],
[
-0.244652061,
0.727683129,
4.4879492288
... | -15.768448 | [
[
0.07771764,
-0.05656995,
-0.01598977
],
[
-0.07771764,
0.05656995,
0.01598977
]
] | [
40.13210064,
-23.98756715,
13.33200682,
-73.43355131,
-59.76231843,
1.77149458
] | matpes-20240214_1221413_19 | 0 | PBE | null | -4.845552 | [
0.0974467216,
0.0974467216
] | [
11.559821,
10.440179
] | [
0.000194,
-0.000191
] | {
"original_mp_id": "mp-1221413",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 55,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.086989,
0.086989
] | {
"partial_charges": [
0.003684,
-0.003684
],
"bond_order_sums": [
5.053852,
3.747941
],
"spin_moments": [
0.000161,
-0.000158
],
"dipoles": [
[
0.001077,
0.010131,
0.000459
],
[
-0.001507,
-0.004525,
-0.000338
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:06.069839+00:00",
"license": null
} | 13 | [
"Ga",
"Mn",
"Sn",
"Zr"
] | 4 | {
"Zr": 1,
"Mn": 6,
"Ga": 2,
"Sn": 4
} | {
"Zr": 1,
"Mn": 6,
"Ga": 2,
"Sn": 4
} | ZrMn6(GaSn2)2 | AB2C4D6 | Ga-Mn-Sn-Zr | 219.599388 | 7.827379 | 16.892261 | {
"crystal_system": "Hexagonal",
"symbol": "P6/mmm",
"number": 191,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.655938,
-4.600219,
0
],
[
2.655938,
4.600219,
0
],
[
0,
0,
8.986792
]
],
"pbc": [
... | -84.623814 | [
[
0,
0,
0
],
[
0,
0,
-0.049639
],
[
0,
0,
-0.04962854
],
[
0,
0,
-0.0494386
],
[
0,
0,
0.049639
],
[
0,
0,
0.04962854
],
[
0,
0,
0.0494386
],
[
0,
0,
-0.18292841
],
[
0,
0,
0.1... | [
-10.00861495,
-9.9918947,
-6.43689045,
0,
0,
-0.02035271
] | mp-1215332 | 0 | PBE | -0.100421 | -3.722708 | [
0,
0.049639,
0.04962854,
0.0494386,
0.049639,
0.04962854,
0.0494386,
0.18292841,
0.18292841,
0.0001737713,
0.0001737713,
0.0001996767,
0.0001996767
] | [
10.781901,
12.921093,
12.952331,
12.907953,
12.921093,
12.952331,
12.907953,
13.266006,
13.253677,
14.029782,
14.053746,
14.511657,
14.540478
] | [
-0.362814,
2.438447,
2.438064,
2.438189,
2.438447,
2.438064,
2.438189,
-0.144075,
-0.145077,
-0.151555,
-0.152673,
-0.161265,
-0.161851
] | {
"original_mp_id": "mp-1215332",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:05.400824+00:00",
"license": null
} | 32 | [
"F",
"Li",
"O",
"V"
] | 4 | {
"Li": 12,
"V": 4,
"O": 8,
"F": 8
} | {
"Li": 3,
"V": 1,
"O": 2,
"F": 2
} | Li3V(OF)2 | AB2C2D3 | F-Li-O-V | 294.137565 | 3.201199 | 9.191799 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmmm",
"number": 65,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.25595,
-2.080168,
2.080005
],
[
-4.25591,
-8.316983,
4.163601
],
[
0.000053,
-4.153294,
-4.153119
... | -192.242417 | [
[
-0.0005134,
0.00162488,
-0.00292996
],
[
-0.00086247,
0.000851,
-0.00264512
],
[
0.00209106,
-0.00109981,
-0.00106412
],
[
-0.00382546,
0.00307771,
-0.00417566
],
[
-0.00274566,
0.00555554,
0.00612312
],
[
-0.00246499,
-0.0062... | [
-26.26443498,
-43.63639739,
-43.57017701,
-6.71142408,
0.03616355,
-0.10527153
] | mp-753080 | 0 | PBE | -2.476906 | -4.948315 | [
0.0033894661,
0.0029094184,
0.0025912285,
0.0064453533,
0.0087117893,
0.0083793675,
0.0075959776,
0.0073463463,
0.007784704,
0.0077282599,
0.0008824276,
0.0014399217,
0.0133482197,
0.0105783494,
0.0110005673,
0.0140539742,
0.2714285866,
0.270090834,
0.2705598672,
0.2713609006,
... | [
2.098037,
2.09826,
2.098178,
2.098125,
2.099366,
2.099475,
2.099349,
2.099447,
2.099772,
2.099918,
2.099927,
2.099923,
9.225468,
9.225223,
9.226449,
9.226402,
7.37407,
7.374135,
7.374273,
7.374072,
7.372634,
7.372689,
7.372723,
7.372369,
7.865315,
7.86482,
7.86521... | [
0.000086,
-0.000093,
-0.000006,
-0.000004,
-0.000009,
-0.000008,
-0.000006,
-0.000005,
-0.000011,
-0.000006,
-0.000003,
-0.000005,
-1.764154,
-1.764517,
1.766813,
1.766478,
0.000108,
0.000455,
0.000058,
0.000398,
0.000404,
0.000054,
0.000101,
0.000451,
0.025201,
-0.... | {
"original_mp_id": "mp-753080",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.417277,
0.417562,
0.417386,
0.417375,
0.416439,
0.41645,
0.416465,
0.416466,
0.416405,
0.416388,
0.416379,
0.416398,
1.098318,
1.098152,
1.097239,
1.097499,
-0.759166,
-0.759249,
-0.75924,
-0.75927,
-0.759714,
-0.759737,
-0.75969,
-0.759624,
-0.41511,
-0.414031,
... | {
"partial_charges": [
0.880628,
0.880545,
0.880667,
0.880589,
0.848226,
0.848143,
0.848268,
0.848107,
0.847674,
0.84755,
0.847607,
0.847599,
1.604966,
1.604748,
1.602678,
1.602912,
-1.328105,
-1.328292,
-1.328212,
-1.328323,
-1.32778... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.067745+00:00",
"license": null
} | 8 | [
"Ga",
"Ni",
"Ta"
] | 3 | {
"Ta": 1,
"Ga": 1,
"Ni": 6
} | {
"Ta": 1,
"Ga": 1,
"Ni": 6
} | TaGaNi6 | ABC6 | Ga-Ni-Ta | 97.593644 | 10.257071 | 12.199205 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9476175733,
0,
0
],
[
0.1968962897,
4.2809180441,
0
],
[
1.2849208406,
0.2323332243,
4.6077456273
... | -48.694257 | [
[
-0.75555753,
-0.42761508,
0.17262632
],
[
0.4446043,
-0.08491719,
-0.33717763
],
[
0.27401342,
-0.145175,
0.82161478
],
[
0.01817712,
0.3091478,
0.03458101
],
[
-0.11045412,
0.26584256,
-0.903286
],
[
0.4472444,
0.21157612,
... | [
27.78556413,
32.06533675,
47.78216226,
7.84561262,
29.89245091,
-24.61512233
] | matpes-20240214_1217921_3 | 0 | PBE | null | -5.40313 | [
0.8851676023,
0.5644224189,
0.8781856191,
0.3116065086,
0.9480495647,
0.6299063245,
0.5451721816,
0.4320858697
] | [
9.831357,
12.613766,
16.248476,
16.130328,
16.211999,
16.336406,
16.327454,
16.300213
] | [
-0.00008,
-0.000038,
-0.000012,
0.001471,
0.000151,
0.000041,
-0.000133,
-0.000037
] | {
"original_mp_id": "mp-1217921",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 326,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.081766,
-0.41591,
0.028382,
0.077046,
0.076222,
0.048796,
0.071265,
0.032433
] | {
"partial_charges": [
0.513078,
0.226698,
-0.112241,
-0.074762,
-0.113528,
-0.14449,
-0.142662,
-0.152093
],
"bond_order_sums": [
5.176415,
3.684538,
3.614223,
3.472362,
3.678261,
3.649186,
3.558628,
3.799031
],
"spin_moments": [
-0.000119,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:47.613475+00:00",
"license": null
} | 4 | [
"Hg",
"K",
"Rb"
] | 3 | {
"K": 1,
"Rb": 1,
"Hg": 2
} | {
"K": 1,
"Rb": 1,
"Hg": 2
} | KRbHg2 | ABC2 | Hg-K-Rb | 1,822.569263 | 0.479006 | 455.642316 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-6.580816,
7.442841,
9.302626
],
[
6.580816,
-7.442841,
9.302626
],
[
6.580816,
7.442841,
-9.302626
... | -1.260155 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.02328312,
0
],
[
0,
0.02328312,
0
]
] | [
-0.00397383,
-0.34940875,
-0.00683719,
0,
0,
0
] | mp-1096164 | 0.4416 | PBE | 0.276687 | -0.224725 | [
0,
0,
0.02328312,
0.02328312
] | [
8.553028,
8.539857,
12.453557,
12.453559
] | [
0.000023,
-0.00002,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1096164",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.119908,
0.168927,
-0.144417,
-0.144417
] | {
"partial_charges": [
0.304518,
0.351433,
-0.327975,
-0.327975
],
"bond_order_sums": [
0.675646,
0.654925,
0.665259,
0.665259
],
"spin_moments": [
0.00002,
-0.000031,
0.000002,
0.000002
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:31.985355+00:00",
"license": null
} | 3 | [
"Si",
"Yb"
] | 2 | {
"Yb": 1,
"Si": 2
} | {
"Yb": 1,
"Si": 2
} | YbSi2 | AB2 | Si-Yb | 74.860104 | 5.084335 | 24.953368 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8372376897,
0,
0
],
[
-0.9108405689,
3.6191218805,
0
],
[
-0.4517136847,
0.7417599472,
5.3904933942
... | -14.434403 | [
[
0.18294972,
-0.49891645,
-0.79917419
],
[
0.12654203,
-0.09667713,
0.4427823
],
[
-0.30949175,
0.59559358,
0.35639189
]
] | [
-58.84089551,
-32.97501575,
-53.74308013,
45.7396943,
-34.88485463,
-29.92133273
] | matpes-20240214_1671_80 | 0 | PBE | null | -3.647444 | [
0.9597226735,
0.4705481038,
0.7599552849
] | [
22.777746,
4.626155,
4.596099
] | [
0.000217,
0.000003,
0.000001
] | {
"original_mp_id": "mp-1671",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 946,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.558869,
-0.330333,
-0.228537
] | {
"partial_charges": [
0.754231,
-0.406406,
-0.347824
],
"bond_order_sums": [
2.431602,
3.96368,
3.76062
],
"spin_moments": [
0.000222,
0.000001,
-0.000001
],
"dipoles": [
[
0.003777,
0.01737,
0.009929
],
[
-0.067835,
0.043323,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:53.417702+00:00",
"license": null
} | 13 | [
"B",
"Sc"
] | 2 | {
"Sc": 1,
"B": 12
} | {
"Sc": 1,
"B": 12
} | ScB12 | AB12 | B-Sc | 102.791634 | 2.821982 | 7.907049 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9346214755,
0,
0
],
[
1.8851962419,
4.3263784471,
0
],
[
-0.8904769738,
1.4307206371,
4.8148129193
... | -79.542025 | [
[
0.24193306,
0.78229867,
0.40054797
],
[
-1.30494545,
-2.94712511,
-0.7651675
],
[
0.35933604,
0.77320887,
1.03671113
],
[
-2.17228006,
1.63662134,
1.95055842
],
[
-2.46006905,
-1.36304276,
-0.43069877
],
[
0.77648299,
-0.99195... | [
36.14156199,
-21.65060306,
102.2109978,
-0.88584943,
107.31508222,
-57.88425723
] | matpes-20240214_8772_9 | 0 | PBE | null | -5.686023 | [
0.9115708919,
3.3126892919,
1.3422906963,
3.3469401279,
2.8452287653,
1.3072013719,
1.0935908908,
1.1707470803,
2.7405401697,
1.5643798492,
2.2583787157,
1.7453905006,
1.8503674875
] | [
9.485537,
2.991189,
3.07738,
3.262834,
3.111847,
2.926295,
3.13747,
3.41881,
3.39298,
3.289036,
2.776176,
3.123816,
3.006631
] | [
0.000038,
-0.000032,
-0.00001,
-0.000022,
-0.000024,
-0.000025,
-0.000018,
-0.000015,
-0.000009,
-0.000019,
-0.000019,
-0.000033,
-0.000027
] | {
"original_mp_id": "mp-8772",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 294,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:03.833414+00:00",
"license": null
} | 2 | [
"Li",
"O"
] | 2 | {
"Li": 1,
"O": 1
} | {
"Li": 2,
"O": 2
} | Li2O2 | AB | Li-O | 17.114488 | 2.2258 | 8.557244 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5394097293,
0,
0
],
[
0.150545282,
2.6179127899,
0
],
[
-0.3991615488,
0.1461993796,
2.5743995703
... | -8.908031 | [
[
0.02126346,
0.01150495,
0.02263498
],
[
-0.02126346,
-0.01150495,
-0.02263498
]
] | [
-3.59059705,
-58.28189372,
-35.87859819,
-2.59582241,
-1.97996178,
-3.57128333
] | matpes-20240214_1180619_57 | 0 | PBE | null | -3.531887 | [
0.0331185888,
0.0331185888
] | [
2.11219,
6.88781
] | [
-0.006877,
1.007004
] | {
"original_mp_id": "mp-1180619",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 72,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.450067,
-0.450067
] | {
"partial_charges": [
0.839744,
-0.839744
],
"bond_order_sums": [
0.459853,
1.29083
],
"spin_moments": [
-0.005556,
1.005683
],
"dipoles": [
[
-0.000069,
0.000141,
0.000234
],
[
-0.000304,
-0.004742,
-0.004912
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:26.617553+00:00",
"license": null
} | 4 | [
"Cu",
"Ir",
"Yb"
] | 3 | {
"Yb": 2,
"Cu": 1,
"Ir": 1
} | {
"Yb": 2,
"Cu": 1,
"Ir": 1
} | Yb2CuIr | ABC2 | Cu-Ir-Yb | 77.225859 | 12.941051 | 19.306465 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.379955,
3.379955
],
[
3.379955,
0,
3.379955
],
[
3.379955,
3.379955,
0
]
],
"pbc": [... | -21.322683 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
20.57405536,
20.57405536,
20.57405536,
0,
0,
0
] | mp-865845 | 0 | PBE | -0.411813 | -3.994119 | [
0,
0,
0,
0
] | [
22.808097,
22.808097,
17.631033,
10.75277
] | [
-0.000516,
-0.000516,
0.000097,
0.000038
] | {
"original_mp_id": "mp-865845",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.061714,
0.061717,
0.072819,
-0.196251
] | {
"partial_charges": [
1.043595,
1.043599,
-0.54079,
-1.546405
],
"bond_order_sums": [
2.897374,
2.897373,
2.600674,
4.233723
],
"spin_moments": [
-0.000503,
-0.000503,
0.000101,
0.000007
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.416407+00:00",
"license": null
} | 2 | [
"Ag",
"Ce"
] | 2 | {
"Ce": 1,
"Ag": 1
} | {
"Ce": 1,
"Ag": 1
} | CeAg | AB | Ag-Ce | 62.018415 | 6.639761 | 31.009208 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0039287034,
0,
0
],
[
-0.8791612701,
2.6663211981,
0
],
[
-1.4827303428,
-0.6677878572,
4.6483314328
... | -7.692558 | [
[
0.61486144,
-0.08230861,
-0.19750454
],
[
-0.61486144,
0.08230861,
0.19750454
]
] | [
7.67931081,
19.69701278,
-4.20511117,
-14.01600445,
-9.95677582,
-30.76928762
] | matpes-20240214_2756_22 | 0 | PBE | null | -3.028862 | [
0.6510279111,
0.6510279111
] | null | null | {
"original_mp_id": "mp-2756",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 281,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:08.523429+00:00",
"license": null
} | 37 | [
"Ca",
"Mn",
"O"
] | 3 | {
"Ca": 8,
"Mn": 8,
"O": 21
} | {
"Ca": 8,
"Mn": 8,
"O": 21
} | Ca8Mn8O21 | A8B8C21 | Ca-Mn-O | 458.326139 | 3.971284 | 12.387193 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.724515,
0,
0.203356
],
[
0,
7.764345,
0
],
[
0.201311,
0,
7.647151
]
],
"pbc": [
... | -272.279027 | [
[
0.03334391,
0.08788364,
-0.02466145
],
[
0.0560056,
0.00490733,
-0.01773503
],
[
0.03334391,
-0.08788364,
-0.02466145
],
[
0.0560056,
-0.00490733,
-0.01773503
],
[
-0.05631285,
-0.01535323,
0.00632696
],
[
-0.10204049,
0.07358... | [
-45.81987986,
-47.177258,
-37.11538513,
0,
-4.21690129,
0
] | mp-1247659 | 0 | PBE | -2.1979 | -5.362672 | [
0.0971778659,
0.0589511697,
0.0971778659,
0.0589511697,
0.0587102135,
0.130466109,
0.0587102135,
0.130466109,
0.1043433603,
0.822322002,
0.0788155,
0.2486892631,
0.2390316312,
0.2829472875,
0.2709741461,
0.3165009011,
0.7092449242,
0.2191281589,
0.1984385527,
0.4083340833,
0.... | [
8.432465,
8.427167,
8.432465,
8.427167,
8.436862,
8.405918,
8.436862,
8.405918,
11.526254,
11.503428,
11.300795,
11.263496,
11.397081,
11.30494,
11.385838,
11.45298,
7.217898,
7.153948,
7.216033,
7.144752,
7.263087,
7.17783,
7.26214,
7.213965,
7.20276,
7.252357,
7... | [
0.014,
0.014076,
0.014,
0.014076,
0.016553,
0.012613,
0.016553,
0.012613,
3.575333,
0.092255,
3.410745,
3.128209,
3.549536,
3.305472,
3.207625,
3.385397,
0.098382,
0.151798,
0.154311,
0.078741,
0.116304,
0.106858,
0.197204,
0.058484,
0.107095,
0.100983,
-0.045097,... | {
"original_mp_id": "mp-1247659",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.775097,
0.765,
0.775097,
0.765,
0.784984,
0.753544,
0.784984,
0.753544,
0.753868,
0.720501,
0.779657,
0.817298,
0.73816,
0.780559,
0.794792,
0.774306,
-0.633219,
-0.615168,
-0.551579,
-0.586375,
-0.547398,
-0.578529,
-0.647209,
-0.573146,
-0.586386,
-0.644312,
-... | {
"partial_charges": [
1.421981,
1.431741,
1.421981,
1.431741,
1.406206,
1.459223,
1.406206,
1.459223,
1.09383,
1.112777,
1.398607,
1.431026,
1.230054,
1.394766,
1.272619,
1.196186,
-1.021082,
-0.999693,
-1.064245,
-0.950176,
-1.07884... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:13.355308+00:00",
"license": null
} | 2 | [
"Zr"
] | 1 | {
"Zr": 2
} | {
"Zr": 1
} | Zr | A | Zr | 48.170497 | 6.289369 | 24.085249 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1021774696,
0,
0
],
[
-0.6131960388,
2.9552720999,
0
],
[
-0.1057679366,
-1.8037158786,
5.2543260382
... | -16.509105 | [
[
-0.27437062,
-0.25345418,
-0.28924999
],
[
0.27437062,
0.25345418,
0.28924999
]
] | [
-19.10196254,
-24.20512487,
-39.54814956,
44.15862107,
54.97947772,
-24.52806527
] | matpes-20240214_131_2 | 0 | PBE | null | -6.017123 | [
0.4724233432,
0.4724233432
] | [
11.999704,
12.000296
] | [
-0.000085,
-0.000085
] | {
"original_mp_id": "mp-131",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 132,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000239,
-0.000239
] | {
"partial_charges": [
-0.000903,
0.000903
],
"bond_order_sums": [
4.095718,
4.094268
],
"spin_moments": [
-0.000085,
-0.000085
],
"dipoles": [
[
0.006818,
0.002846,
-0.032977
],
[
-0.006318,
-0.003834,
0.032328
]
],
"rsquared... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.882256+00:00",
"license": null
} | 2 | [
"Fe",
"V"
] | 2 | {
"V": 1,
"Fe": 1
} | {
"V": 1,
"Fe": 1
} | VFe | AB | Fe-V | 26.409241 | 6.714436 | 13.204621 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.557206359,
0,
0
],
[
0.3216781143,
2.3832335625,
0
],
[
0.3853034935,
0.1979325394,
4.3333477819
... | -16.569685 | [
[
-0.06316133,
-0.74684035,
0.01953897
],
[
0.06316133,
0.74684035,
-0.01953897
]
] | [
-39.08109329,
-41.9470502,
-54.40480636,
23.35550788,
-17.49311224,
79.79035369
] | matpes-20240214_1216347_61 | 0 | PBE | null | -4.825762 | [
0.7497610508,
0.7497610508
] | [
10.633666,
14.366334
] | [
-0.197339,
2.005807
] | {
"original_mp_id": "mp-1216347",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 81,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.108205,
-0.108205
] | {
"partial_charges": [
0.20185,
-0.20185
],
"bond_order_sums": [
4.086804,
4.03041
],
"spin_moments": [
-0.195374,
2.003843
],
"dipoles": [
[
-0.010009,
-0.015787,
0.000503
],
[
0.008031,
0.006344,
0.003368
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:29.331743+00:00",
"license": null
} | 21 | [
"Ca",
"Co",
"O",
"P"
] | 4 | {
"Ca": 1,
"Co": 2,
"P": 4,
"O": 14
} | {
"Ca": 1,
"Co": 2,
"P": 4,
"O": 14
} | CaCo2(P2O7)2 | AB2C4D14 | Ca-Co-O-P | 253.40203 | 3.314702 | 12.066763 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-6.422437,
0,
0
],
[
0.802544,
6.439561,
0
],
[
-0.329267,
-2.723413,
-6.127086
]
],
"pbc... | -147.683534 | [
[
0.00899394,
0.02044366,
0.06698485
],
[
0.05623564,
-0.04801145,
0.02126938
],
[
-0.00164027,
0.0940836,
0.01282233
],
[
0.1511156,
-0.27918997,
0.07759518
],
[
-0.05605934,
0.14361474,
0.07390619
],
[
0.06914232,
0.14370597,
... | [
4.42044086,
11.58183062,
5.12329647,
1.66153373,
0.62261468,
1.09026707
] | mp-1376041 | 0.1315 | PBE | -1.940644 | -5.481895 | [
0.0706102282,
0.0769411013,
0.0949675019,
0.3268087757,
0.1709677398,
0.186761083,
0.1187816595,
0.0843290268,
0.1955444056,
0.0629766566,
0.0818111967,
0.1147033711,
0.0367537766,
0.1741994967,
0.2443050366,
0.0939300432,
0.1316986527,
0.1301258511,
0.1636256396,
0.1102702701,... | [
8.35983,
7.400085,
7.425247,
1.304535,
1.31807,
1.304825,
1.31591,
7.542942,
7.53327,
7.394509,
7.341706,
7.291531,
7.400933,
7.385102,
7.362443,
7.40477,
7.452973,
7.332755,
7.401236,
7.323504,
7.403826
] | [
0.00194,
2.99412,
2.965241,
0.005039,
0.004893,
0.013145,
0.007838,
0.025296,
0.032678,
0.146575,
0.208369,
0.274232,
0.152095,
0.158551,
0.168217,
0.090146,
0.018867,
0.22388,
0.129053,
0.225542,
0.156145
] | {
"original_mp_id": "mp-1376041",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.971314,
0.885871,
0.862795,
0.442165,
0.457936,
0.50082,
0.459129,
-0.183683,
-0.17584,
-0.399435,
-0.315068,
-0.312643,
-0.385725,
-0.328811,
-0.321,
-0.400393,
-0.431269,
-0.328187,
-0.340036,
-0.305844,
-0.352098
] | {
"partial_charges": [
1.492741,
1.446765,
1.40676,
1.569209,
1.553149,
1.607077,
1.566266,
-0.626663,
-0.632746,
-0.831686,
-0.738859,
-0.706665,
-0.868082,
-0.784957,
-0.745769,
-0.74293,
-0.778501,
-0.783868,
-0.795904,
-0.709218,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:09.601183+00:00",
"license": null
} | 3 | [
"Fe",
"O"
] | 2 | {
"Fe": 1,
"O": 2
} | {
"Fe": 1,
"O": 2
} | FeO2 | AB2 | Fe-O | 39.85438 | 3.660026 | 13.284793 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1615140374,
0,
0
],
[
-0.9556913469,
2.6439151186,
0
],
[
-1.8325203105,
-1.1444876027,
4.7679690964
... | -20.634973 | [
[
0.36913628,
0.13642261,
-0.1133383
],
[
0.16947087,
-0.37480432,
0.17844025
],
[
-0.53860715,
0.23838171,
-0.06510195
]
] | [
-39.87831416,
-80.893829,
0.04054987,
21.14338707,
-32.24038077,
-34.04783308
] | matpes-20240214_1062652_32 | 0 | PBE | null | -4.745108 | [
0.4095342379,
0.4483743714,
0.592589036
] | [
12.385685,
6.857036,
6.757279
] | [
2.649015,
0.221241,
0.314191
] | {
"original_mp_id": "mp-1062652",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.840162,
-0.429139,
-0.411024
] | {
"partial_charges": [
1.214388,
-0.647942,
-0.566446
],
"bond_order_sums": [
3.197463,
1.873733,
1.772305
],
"spin_moments": [
2.744006,
0.184574,
0.255868
],
"dipoles": [
[
0.012682,
0.022014,
-0.027447
],
[
0.021281,
-0.01616... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.776051+00:00",
"license": null
} | 4 | [
"Ca",
"Li",
"Sr"
] | 3 | {
"Sr": 1,
"Li": 2,
"Ca": 1
} | {
"Sr": 1,
"Li": 2,
"Ca": 1
} | SrLi2Ca | ABC2 | Ca-Li-Sr | 1,493.116922 | 0.157455 | 373.279231 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.2653604096,
0,
0
],
[
5.7671644743,
11.825472713,
0
],
[
5.6846721473,
3.8329529592,
11.2080540504
... | -2.51429 | [
[
0.06532972,
0.06028187,
0.263592
],
[
0.32141907,
-0.15909549,
-0.07043923
],
[
-0.34991431,
0.12054337,
-0.1939682
],
[
-0.03683447,
-0.02172975,
0.00081542
]
] | [
0.57319383,
0.38144062,
0.37745563,
-0.05086525,
0.39659712,
-1.01200529
] | matpes-20240214_1097486_19 | 0.5755 | PBE | null | -0.466349 | [
0.2781773151,
0.3654904631,
0.4178449366,
0.0427741175
] | [
10.597318,
2.379966,
2.362619,
10.660097
] | [
0.301727,
0.019138,
0.016589,
-0.337454
] | {
"original_mp_id": "mp-1097486",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.094709,
-0.062587,
-0.065316,
0.033194
] | {
"partial_charges": [
0.090071,
-0.013346,
-0.003032,
-0.073693
],
"bond_order_sums": [
1.427826,
1.166874,
1.202872,
1.174939
],
"spin_moments": [
0.005094,
0.046496,
0.041994,
-0.092813
],
"dipoles": [
[
0.023314,
0.119752,
0.386661
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:13.846522+00:00",
"license": null
} | 4 | [
"Hf",
"Ru",
"Tc"
] | 3 | {
"Hf": 2,
"Tc": 1,
"Ru": 1
} | {
"Hf": 2,
"Tc": 1,
"Ru": 1
} | Hf2TcRu | ABC2 | Hf-Ru-Tc | 69.979514 | 13.194472 | 17.494879 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6791185469,
0,
0
],
[
-0.5654995732,
3.1713971246,
0
],
[
0.3389514019,
0.9992772748,
4.715809429
... | -40.731657 | [
[
0.08672152,
-0.15020189,
-0.19085606
],
[
-0.20355021,
-0.26666506,
0.36029349
],
[
-0.01690323,
0.15493039,
-0.17823084
],
[
0.13373191,
0.26193656,
0.00879342
]
] | [
17.28039013,
42.50467789,
23.43114314,
-113.02317552,
-18.43686127,
104.52321532
] | matpes-20240214_867327_3 | 0 | PBE | null | -7.163517 | [
0.2578900258,
0.4922949737,
0.2367601682,
0.2942317275
] | [
8.734412,
8.750457,
14.154002,
15.361129
] | [
-0.000202,
-0.000214,
0.000163,
-0.000738
] | {
"original_mp_id": "mp-867327",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 320,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.029063,
0.02531,
-0.059201,
0.004829
] | {
"partial_charges": [
0.752919,
0.747565,
-0.756114,
-0.74437
],
"bond_order_sums": [
4.554428,
4.57864,
5.061472,
4.750674
],
"spin_moments": [
-0.000071,
-0.000079,
-0.000051,
-0.00079
],
"dipoles": [
[
0.015006,
-0.003132,
-0.028805... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:32.224679+00:00",
"license": null
} | 6 | [
"Be",
"O",
"P"
] | 3 | {
"Be": 1,
"P": 1,
"O": 4
} | {
"Be": 1,
"P": 1,
"O": 4
} | BePO4 | ABC4 | Be-O-P | 61.359267 | 2.814061 | 10.226545 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6614356905,
0,
0
],
[
-1.2732472706,
8.7757970397,
0
],
[
-1.4991994506,
-2.9199742795,
1.4999400401
... | -37.863052 | [
[
-0.74346888,
0.11609856,
0.25867253
],
[
0.79072203,
-1.40268948,
3.19848423
],
[
-0.41316377,
-0.04256727,
-0.27580018
],
[
1.07552256,
0.0218221,
0.30799332
],
[
-0.53927045,
1.15328452,
-1.69839989
],
[
-0.17034149,
0.15405... | [
117.91759673,
84.52119533,
70.92972946,
25.25385937,
67.05932463,
-77.41045968
] | matpes-20240214_760410_8 | 0.1502 | PBE | null | -4.9576 | [
0.795698642,
3.5809329058,
0.4985799962,
1.1189659808,
2.1226021739,
1.8056162515
] | [
2.258331,
1.489805,
7.469079,
7.132693,
7.467036,
7.183057
] | [
0.000904,
-0.0097,
0.020142,
0.534344,
0.025453,
0.428866
] | {
"original_mp_id": "mp-760410",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 87,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.77219,
0.443441,
-0.356701,
-0.23513,
-0.347785,
-0.276016
] | {
"partial_charges": [
1.093359,
1.558841,
-0.795557,
-0.520316,
-0.773177,
-0.563149
],
"bond_order_sums": [
1.658635,
4.979974,
2.313467,
1.985124,
2.245777,
2.074502
],
"spin_moments": [
0.004711,
-0.010984,
0.020145,
0.531211,
0.025493,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:46.493152+00:00",
"license": null
} | 38 | [
"Li",
"Mo",
"O"
] | 3 | {
"Li": 2,
"Mo": 16,
"O": 20
} | {
"Li": 1,
"Mo": 8,
"O": 10
} | Li(Mo4O5)2 | AB8C10 | Li-Mo-O | 516.043593 | 6.013829 | 13.580095 | {
"crystal_system": "Tetragonal",
"symbol": "I4_1md",
"number": 109,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.176948,
3.176948,
12.782217
],
[
3.176948,
-3.176948,
12.782217
],
[
3.176948,
3.176948,
-12.782217
... | -326.986116 | [
[
0.00012061,
-0.00033266,
0.02492182
],
[
-0.00022795,
-0.00006342,
0.02495036
],
[
0.34933913,
-0.00038626,
3.21388205
],
[
-0.00060867,
0.34883956,
3.21412724
],
[
0.00089997,
-0.35112932,
3.21499468
],
[
-0.35165538,
0.00111... | [
-265.62357939,
-265.62500954,
-196.17527769,
-0.01130168,
-0.0090119,
-0.02550356
] | mp-29324 | 0 | PBE | -1.298759 | -5.837346 | [
0.0249243319,
0.0249514819,
3.2328123682,
3.2330022153,
3.2341124597,
3.2345592611,
3.408857547,
3.4087179406,
3.4075386249,
3.4076967619,
2.044765753,
2.0455024988,
2.0453199399,
2.0463335937,
2.5836769158,
2.5835271528,
2.583003675,
2.5827594305,
0.3979351972,
0.3980817553,
... | [
2.093146,
2.093146,
10.528351,
10.528508,
10.528101,
10.528143,
10.532602,
10.532549,
10.532834,
10.532751,
10.81071,
10.81501,
10.811167,
10.815419,
10.842049,
10.841722,
10.841921,
10.841668,
7.136663,
7.136785,
7.135774,
7.135846,
7.154857,
7.154896,
7.155103,
7.... | [
0.000771,
0.000802,
0.10823,
0.105038,
0.096278,
0.095494,
0.176733,
0.177326,
0.17781,
0.175345,
-0.008542,
-0.008459,
-0.008316,
-0.008416,
-0.045518,
-0.045397,
-0.04555,
-0.045632,
0.010799,
0.010957,
0.010953,
0.010789,
0.011087,
0.010897,
0.010956,
0.011154,
... | {
"original_mp_id": "mp-29324",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.380291,
0.380296,
0.776354,
0.776375,
0.776234,
0.776279,
0.774082,
0.774096,
0.774122,
0.774105,
0.616896,
0.616991,
0.616913,
0.61697,
0.605451,
0.605442,
0.605482,
0.605436,
-0.58127,
-0.581293,
-0.581283,
-0.581272,
-0.591492,
-0.591507,
-0.591506,
-0.5915,
... | {
"partial_charges": [
0.871972,
0.871984,
0.958845,
0.958817,
0.958802,
0.95883,
0.949321,
0.9494,
0.949418,
0.949414,
0.452661,
0.452698,
0.452683,
0.452676,
0.392945,
0.392968,
0.392972,
0.392925,
-0.622799,
-0.622845,
-0.622833,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:57.548904+00:00",
"license": null
} | 3 | [
"Ce",
"H"
] | 2 | {
"Ce": 1,
"H": 2
} | {
"Ce": 1,
"H": 2
} | CeH2 | AB2 | Ce-H | 45.21218 | 5.220176 | 15.070727 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8968596129,
0,
0
],
[
2.3131203354,
4.357036955,
0
],
[
-1.1710774388,
0.7348661442,
2.6628668229
... | -12.088076 | [
[
-2.48936412,
0.73994869,
0.94114378
],
[
2.90352067,
0.07343828,
-0.62575509
],
[
-0.41415655,
-0.81338697,
-0.3153887
]
] | [
135.73831617,
2.58458846,
142.06994162,
57.79154225,
-100.77291445,
5.09314864
] | matpes-20240214_505569_2 | 0 | PBE | null | -2.805728 | [
2.7622833671,
2.9710932154,
0.9657090882
] | null | null | {
"original_mp_id": "mp-505569",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 192,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:51.187718+00:00",
"license": null
} | 4 | [
"Al",
"Hf",
"Mo"
] | 3 | {
"Hf": 2,
"Al": 1,
"Mo": 1
} | {
"Hf": 2,
"Al": 1,
"Mo": 1
} | Hf2AlMo | ABC2 | Al-Hf-Mo | 76.561391 | 10.408579 | 19.140348 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.9212167087,
0,
0
],
[
0.1798965418,
8.0774965422,
0
],
[
2.546099284,
1.5894003295,
1.1965783462
... | -34.656262 | [
[
-0.4508745,
-1.08877217,
0.60507667
],
[
0.54713205,
0.52052749,
0.5846147
],
[
-0.03692771,
0.25655412,
-0.16988134
],
[
-0.05932984,
0.31169056,
-1.01981004
]
] | [
11.2009789,
-37.80842549,
38.74724404,
-46.19084005,
34.29907263,
9.8564267
] | matpes-20240214_1097449_4 | 0 | PBE | null | -5.712888 | [
1.3247001281,
0.9550270653,
0.3099086026,
1.0680278802
] | [
9.127658,
9.196645,
3.513503,
13.162195
] | [
-0.000313,
0.00109,
-0.000381,
0.01053
] | {
"original_mp_id": "mp-1097449",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 116,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.243506,
0.295921,
-0.686057,
0.146629
] | {
"partial_charges": [
0.328479,
0.275756,
-0.009483,
-0.594752
],
"bond_order_sums": [
4.413459,
4.267893,
3.35762,
5.063939
],
"spin_moments": [
0.000024,
0.001626,
-0.000555,
0.009831
],
"dipoles": [
[
0.004757,
-0.013914,
0.009411
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:38.841470+00:00",
"license": null
} | 5 | [
"Fe",
"K",
"S"
] | 3 | {
"K": 1,
"Fe": 2,
"S": 2
} | {
"K": 1,
"Fe": 2,
"S": 2
} | K(FeS)2 | AB2C2 | Fe-K-S | 90.358858 | 3.949588 | 18.071772 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4917011587,
0,
0
],
[
-0.3459078257,
3.3203377777,
0
],
[
-1.8795308428,
1.2409328928,
7.7938384646
... | -27.38118 | [
[
0.1486433,
-0.30168548,
0.30803838
],
[
-0.36598466,
0.05570073,
-1.13896446
],
[
-0.83239303,
1.00572368,
1.16064274
],
[
0.38808912,
-0.01032719,
0.63016618
],
[
0.66164525,
-0.74941174,
-0.95988283
]
] | [
54.20890064,
54.57949047,
23.65256793,
10.68676634,
-5.89027102,
-33.96811876
] | matpes-20240214_1070151_24 | 0 | PBE | null | -3.761881 | [
0.4560664459,
1.1976173779,
1.7468399603,
0.7401548692,
1.3859175445
] | [
8.241278,
13.466534,
13.444535,
6.953393,
6.894261
] | [
0.017151,
2.009003,
2.075136,
0.05404,
0.059301
] | {
"original_mp_id": "mp-1070151",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 243,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.564413,
0.249324,
0.27078,
-0.596236,
-0.488281
] | {
"partial_charges": [
0.758316,
0.289789,
0.337763,
-0.735724,
-0.650144
],
"bond_order_sums": [
0.9633,
3.852354,
3.753793,
3.51332,
3.39181
],
"spin_moments": [
0.015009,
2.007219,
2.075071,
0.057621,
0.059711
],
"dipoles": [
[
-0.00... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.466487+00:00",
"license": null
} | 2 | [
"Pu"
] | 1 | {
"Pu": 2
} | {
"Pu": 1
} | Pu | A | Pu | 38.636943 | 20.973271 | 19.318472 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.3717886546,
0,
0
],
[
-1.6088774809,
62.1217327422,
0
],
[
0.5250417206,
3.0738879071,
0.2622305048
... | -26.844886 | [
[
-0.1095928,
-0.11497287,
0.84301536
],
[
0.1095928,
0.11497287,
-0.84301536
]
] | [
-160.98171892,
-66.25159524,
-78.15336318,
-2.30857415,
-18.5054501,
35.88948556
] | matpes-20240214_571261_106 | 0 | PBE | null | -3.029997 | [
0.8578486113,
0.8578486113
] | null | null | {
"original_mp_id": "mp-571261",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 574,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:20.374935+00:00",
"license": null
} | 36 | [
"Cs",
"O",
"P",
"Zr"
] | 4 | {
"Cs": 2,
"Zr": 4,
"P": 6,
"O": 24
} | {
"Cs": 1,
"Zr": 2,
"P": 3,
"O": 12
} | CsZr2(PO4)3 | AB2C3D12 | Cs-O-P-Zr | 558.006366 | 3.572603 | 15.500177 | {
"crystal_system": "Trigonal",
"symbol": "R-3c",
"number": 167,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.759676,
-4.382685,
0
],
[
8.759676,
4.382685,
0
],
[
6.566909,
0,
7.26743
]
],
"pbc": [... | -286.552312 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02325987,
0,
0.00701809
],
[
0.02325987,
0,
0.00701809
],
[
-0.02325987,
0,
-0.00701809
],
[
-0.02325987,
0,
-0.00701809
],
[
0,
-0.00414417,
0
],
[
-0.00103672,
0.00... | [
-13.25671835,
-12.59882655,
-12.65871548,
0,
-0.19850235,
0
] | mp-560091 | 4.3941 | PBE | -2.763491 | -6.357905 | [
0,
0,
0.0242955786,
0.0242955786,
0.0242955786,
0.0242955786,
0.00414417,
0.0041441726,
0.0041441726,
0.0041441726,
0.00414417,
0.0041441726,
0.2175136086,
0.2175136086,
0.2150617128,
0.2175136118,
0.2150617265,
0.2175135924,
0.2150617331,
0.2175136118,
0.2150617128,
0.2175... | [
8.100688,
8.100688,
9.283849,
9.283849,
9.283847,
9.283847,
1.276596,
1.276596,
1.276596,
1.276596,
1.276596,
1.276596,
7.464412,
7.464413,
7.452491,
7.464413,
7.452491,
7.464412,
7.452629,
7.464413,
7.452627,
7.464412,
7.452627,
7.464413,
7.464412,
7.452627,
7.45... | [
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-560091",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.204694,
1.204695,
1.70177,
1.70177,
1.701772,
1.701772,
0.398163,
0.398163,
0.398164,
0.398163,
0.398163,
0.398164,
-0.513623,
-0.513623,
-0.453498,
-0.513623,
-0.453498,
-0.513623,
-0.453498,
-0.513623,
-0.453498,
-0.513623,
-0.453498,
-0.513623,
-0.513623,
-0.45... | {
"partial_charges": [
0.94853,
0.948531,
2.483995,
2.483995,
2.483998,
2.483998,
1.719347,
1.719348,
1.719349,
1.719348,
1.719347,
1.719349,
-0.933606,
-0.933606,
-0.912155,
-0.933606,
-0.912156,
-0.933606,
-0.912155,
-0.933606,
-0.9... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.906170+00:00",
"license": null
} | 12 | [
"B",
"Mn",
"Re"
] | 3 | {
"Mn": 2,
"Re": 6,
"B": 4
} | {
"Mn": 1,
"Re": 3,
"B": 2
} | MnRe3B2 | AB2C3 | B-Mn-Re | 136.815683 | 15.418451 | 11.401307 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8995393085,
0,
0
],
[
0.4385248233,
5.0015318276,
0
],
[
1.7775393701,
0.0021507214,
9.4341732286
... | -118.969993 | [
[
-0.09341728,
0.34462221,
-0.69903634
],
[
0.38281577,
1.10715385,
-0.41467624
],
[
1.06837006,
0.24987719,
0.59339895
],
[
-0.14416913,
0.15265077,
0.79513846
],
[
-0.22600139,
-0.00543706,
1.107991
],
[
0.01623096,
0.03061928... | [
56.51695507,
59.68277948,
65.82294681,
1.8937847,
5.26782359,
-7.21486152
] | matpes-20240214_1221607_3 | 0 | PBE | null | -6.642271 | [
0.7849478075,
1.2426962402,
1.2473874735,
0.8223941672,
1.1308183966,
0.7894048566,
0.7837547382,
0.5948058697,
0.9826766626,
0.7143904132,
0.7263643808,
0.5786288406
] | [
12.474919,
12.575006,
12.891924,
12.736953,
12.746024,
12.736061,
12.951546,
12.976274,
3.468008,
3.474049,
3.535303,
3.433932
] | [
-2.068322,
-0.760553,
0.026142,
-0.003196,
0.00714,
-0.03202,
0.064987,
0.059624,
0.016536,
0.027688,
-0.00233,
0.011981
] | {
"original_mp_id": "mp-1221607",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 440,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.285827,
0.459795,
0.351825,
0.631543,
0.405539,
0.408884,
0.484895,
0.327249,
-0.777044,
-0.826126,
-0.933906,
-0.818482
] | {
"partial_charges": [
0.286739,
0.206985,
0.057594,
0.20158,
0.124626,
0.103379,
-0.012412,
-0.000787,
-0.191274,
-0.247694,
-0.270308,
-0.25843
],
"bond_order_sums": [
4.035171,
4.302781,
5.876756,
5.761341,
5.731077,
5.721083,
6.003228... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:24.301640+00:00",
"license": null
} | 5 | [
"Cs",
"H",
"Tm"
] | 3 | {
"Cs": 1,
"Tm": 1,
"H": 3
} | {
"Cs": 1,
"Tm": 1,
"H": 3
} | CsTmH3 | ABC3 | Cs-H-Tm | 119.195744 | 4.247112 | 23.839149 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6944554408,
0,
0
],
[
0.5025722738,
4.3802612182,
0
],
[
0.773900891,
-0.4100826454,
7.3656369208
... | -15.343488 | [
[
-0.07405227,
0.21337548,
-0.13769666
],
[
-0.16588239,
-0.30905396,
0.00223533
],
[
0.11331333,
-0.54479041,
0.24851253
],
[
0.08270726,
0.63837097,
0.43314814
],
[
0.04391406,
0.00209793,
-0.54619934
]
] | [
52.90822417,
14.56420576,
1.06313383,
0.04017902,
-2.04826712,
-10.91557213
] | matpes-20240214_1207081_21 | 0 | PBE | null | -1.950425 | [
0.2645244872,
0.3507653264,
0.6094218401,
0.7758706705,
0.5479658429
] | [
8.298137,
21.542436,
1.713354,
1.71087,
1.735202
] | [
-0.067588,
1.173704,
-0.032634,
-0.022843,
-0.037606
] | {
"original_mp_id": "mp-1207081",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 58,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.342532,
0.322336,
-0.207055,
-0.220058,
-0.237756
] | {
"partial_charges": [
0.660576,
1.338576,
-0.649565,
-0.643719,
-0.705868
],
"bond_order_sums": [
1.106001,
2.471726,
1.229566,
0.998303,
1.051839
],
"spin_moments": [
-0.081032,
1.153963,
-0.019982,
-0.010163,
-0.029752
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:26.261140+00:00",
"license": null
} | 32 | [
"Mo",
"N",
"O"
] | 3 | {
"Mo": 6,
"N": 4,
"O": 22
} | {
"Mo": 3,
"N": 2,
"O": 11
} | Mo3N2O11 | A2B3C11 | Mo-N-O | 571.876652 | 2.856202 | 17.871145 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.2481442077,
0,
0
],
[
0.7885010048,
18.0463886548,
0
],
[
-2.8998183013,
-4.09596381,
3.8419863221
... | -233.779603 | [
[
0.98569131,
-2.06556921,
-1.40043567
],
[
1.22967627,
0.66823159,
-1.90799645
],
[
-2.59563849,
-0.20958134,
1.30512193
],
[
1.02162175,
2.48087956,
0.56798887
],
[
-1.10552096,
0.48035471,
-1.42231364
],
[
0.28184636,
1.06109... | [
-22.12940115,
13.84728788,
5.09062123,
-18.64106424,
-6.4904556,
32.91543024
] | matpes-20240214_1238416_3 | 0.0384 | PBE | null | -4.988519 | [
2.6831667085,
2.3662391342,
2.9128348324,
2.7424597987,
1.8643747829,
1.7391226158,
1.8597139123,
3.8865586512,
1.3514681222,
1.1985406183,
1.4231834195,
1.2021992375,
1.5597445309,
4.046826346,
1.2004963676,
0.7590230889,
2.0536042581,
2.7476864366,
0.5658269067,
0.8018623113,... | [
9.644136,
9.514732,
9.559552,
9.808241,
9.668189,
9.764472,
5.195969,
5.348427,
5.014065,
4.922405,
6.383582,
6.374215,
6.365216,
6.519078,
6.758765,
6.8541,
6.746313,
6.762649,
6.84974,
6.923315,
6.821861,
6.862835,
6.941288,
6.709219,
7.016706,
6.751766,
6.07423... | [
0.066657,
0.009642,
0.004139,
0.016297,
0.048395,
0.084306,
0.042939,
0.014215,
0.384642,
0.377379,
0.342319,
0.359468,
0.046024,
0.027245,
0.007979,
0.009122,
0.007141,
0.018818,
0.107147,
0.005089,
0.008038,
0.022365,
0.003371,
0.0056,
0.036472,
0.025117,
0.8903... | {
"original_mp_id": "mp-1238416",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 177,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.493055,
1.520899,
1.514832,
1.424567,
1.456202,
1.468398,
-0.431148,
-0.519034,
-0.335759,
-0.263072,
0.003106,
0.032828,
-0.039219,
-0.15291,
-0.503239,
-0.512688,
-0.482518,
-0.465185,
-0.52149,
-0.539846,
-0.483648,
-0.522387,
-0.570717,
-0.473986,
-0.560575,
-... | {
"partial_charges": [
1.897783,
2.09911,
2.089165,
1.73663,
1.88739,
1.753605,
-0.434146,
-0.556851,
-0.285334,
-0.20458,
0.028064,
0.037933,
-0.027789,
-0.191561,
-0.595567,
-0.712332,
-0.607135,
-0.628102,
-0.70226,
-0.781609,
-0.6... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.851480+00:00",
"license": null
} | 8 | [
"Cu",
"Hg",
"S",
"Sn"
] | 4 | {
"Cu": 2,
"Sn": 1,
"Hg": 1,
"S": 4
} | {
"Cu": 2,
"Sn": 1,
"Hg": 1,
"S": 4
} | Cu2SnHgS4 | ABC2D4 | Cu-Hg-S-Sn | 174.864527 | 5.456979 | 21.858066 | {
"crystal_system": "Tetragonal",
"symbol": "I-42m",
"number": 121,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.809066,
2.809066,
5.540103
],
[
2.809066,
-2.809066,
5.540103
],
[
2.809066,
2.809066,
-5.540103
... | -30.348986 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0095569,
-0.0095569,
0.04862865
],
[
-0.0095569,
0.0095569,
0.04862865
],
[
-0.0095569,
-0.0095569,
-0.04862865
],
[
0.0095569,
0.0095569,
... | [
2.33069945,
2.33069945,
1.04071144,
0,
0,
0
] | mp-1025467 | 0 | PBE | -0.294169 | -3.202531 | [
0,
0,
0,
0,
0.0504719157,
0.0504719157,
0.0504719157,
0.0504719157
] | [
16.507111,
16.507111,
12.642318,
11.506272,
6.71048,
6.71048,
6.707425,
6.708802
] | [
0.000002,
0.000002,
0.000001,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1025467",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.310196,
0.310196,
0.34749,
0.378759,
-0.336684,
-0.336684,
-0.336636,
-0.336636
] | {
"partial_charges": [
0.411786,
0.411786,
0.917646,
0.488162,
-0.557355,
-0.557355,
-0.557336,
-0.557336
],
"bond_order_sums": [
2.772577,
2.772577,
3.578872,
2.830128,
3.108723,
3.108723,
3.108713,
3.108713
],
"spin_moments": [
-0.000002,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:31.502818+00:00",
"license": null
} | 12 | [
"Au",
"Ce"
] | 2 | {
"Ce": 8,
"Au": 4
} | {
"Ce": 2,
"Au": 1
} | Ce2Au | AB2 | Au-Ce | 336.419418 | 9.421654 | 28.034951 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
-5.002252,
0
],
[
-7.28195,
0,
0
],
[
0,
0,
-9.235657
]
],
"pbc": [
true,
... | -64.502108 | [
[
-0.13751046,
0,
-0.14777044
],
[
-0.13751046,
0,
0.14777044
],
[
0.13751046,
0,
0.14777044
],
[
0.13751046,
0,
-0.14777044
],
[
-0.01556095,
0,
-0.08922549
],
[
-0.01556095,
0,
0.08922549
],
[
0.01556095,
0,
... | [
-5.84410314,
-6.50106824,
-5.99548269,
0,
0,
0
] | mp-1102362 | 0 | PBE | -0.349999 | -4.355959 | [
0.2018544762,
0.2018544762,
0.2018544762,
0.2018544762,
0.0905722432,
0.0905722432,
0.0905722432,
0.0905722432,
0.1502636894,
0.1502636894,
0.1502636894,
0.1502636894
] | [
11.060361,
11.060361,
11.060361,
11.060361,
11.038503,
11.038503,
11.038503,
11.038503,
12.901136,
12.901136,
12.901136,
12.901136
] | [
0.934571,
0.934571,
0.934571,
0.934571,
1.057263,
1.057263,
1.057263,
1.057263,
0.07796,
0.07796,
0.07796,
0.07796
] | {
"original_mp_id": "mp-1102362",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.000188,
-0.000188,
-0.000189,
-0.000189,
0.042753,
0.042754,
0.042752,
0.042754,
-0.042564,
-0.042564,
-0.042564,
-0.042564
] | {
"partial_charges": [
0.740345,
0.740345,
0.740345,
0.740345,
0.611774,
0.611775,
0.611773,
0.611775,
-1.352119,
-1.352119,
-1.352119,
-1.352119
],
"bond_order_sums": [
3.458136,
3.458136,
3.458136,
3.458136,
3.088002,
3.088002,
3.088003... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.639994+00:00",
"license": null
} | 3 | [
"C",
"H",
"N"
] | 3 | {
"H": 1,
"C": 1,
"N": 1
} | {
"H": 1,
"C": 1,
"N": 1
} | HCN | ABC | C-H-N | 47.188093 | 0.951016 | 15.729364 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.97554338,
0,
0
],
[
-0.3180875503,
3.3971704173,
0
],
[
-2.2771162033,
0.2071712964,
3.4939654015
... | -19.183876 | [
[
-0.84534551,
0.27075471,
3.00028964
],
[
2.34056012,
1.22063048,
-5.19084857
],
[
-1.49521461,
-1.49138519,
2.19055893
]
] | [
-14.81848561,
8.84344302,
30.87635231,
70.37755505,
20.14624543,
-29.37830676
] | matpes-20240214_644385_13 | 4.3552 | PBE | null | -4.559423 | [
3.1288424486,
5.8234928798,
3.0427692881
] | [
0.76646,
3.146294,
6.087246
] | [
0.000018,
-0.000023,
0.000014
] | {
"original_mp_id": "mp-644385",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 873,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.164553,
0.092689,
-0.257242
] | {
"partial_charges": [
0.202653,
0.042216,
-0.244869
],
"bond_order_sums": [
1.060223,
3.574718,
2.743028
],
"spin_moments": [
0.00002,
-0.00002,
0.000009
],
"dipoles": [
[
0.007072,
0.041216,
0.037957
],
[
-0.041774,
-0.0723,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:16.703778+00:00",
"license": null
} | 10 | [
"Br",
"In",
"K",
"Sc"
] | 4 | {
"K": 2,
"Sc": 1,
"In": 1,
"Br": 6
} | {
"K": 2,
"Sc": 1,
"In": 1,
"Br": 6
} | K2ScInBr6 | ABC2D6 | Br-In-K-Sc | 388.032902 | 3.070002 | 38.80329 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
5.789124,
5.789124
],
[
5.789124,
0,
5.789124
],
[
5.789124,
5.789124,
0
]
],
"pbc": [... | -35.663897 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00725229,
0,
0
],
[
0,
0,
-0.00725229
],
[
0.00725229,
0,
0
],
[
0,
-0.00725229,
0
],
[
0,
0.00725229,
0
],
[
0... | [
-0.36081467,
-0.36081467,
-0.36081467,
0,
0,
0
] | mp-1112015 | 2.261 | PBE | -1.490721 | -3.161971 | [
0,
0,
0,
0,
0.00725229,
0.00725229,
0.00725229,
0.00725229,
0.00725229,
0.00725229
] | [
8.082779,
8.082779,
9.214,
12.27633,
7.724016,
7.724016,
7.724016,
7.724022,
7.724016,
7.724028
] | [
0.000001,
0.000001,
0.000004,
-0.000003,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1112015",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.404116,
0.404116,
0.50386,
0.188592,
-0.250113,
-0.250114,
-0.250114,
-0.250114,
-0.250114,
-0.250114
] | {
"partial_charges": [
0.899774,
0.899774,
1.388172,
0.682799,
-0.645086,
-0.645086,
-0.645086,
-0.645087,
-0.645087,
-0.645087
],
"bond_order_sums": [
0.293006,
0.293006,
2.546369,
1.797691,
1.276273,
1.276273,
1.276273,
1.276273,
1.2762... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:00.244722+00:00",
"license": null
} | 4 | [
"Hf",
"Se"
] | 2 | {
"Hf": 3,
"Se": 1
} | {
"Hf": 3,
"Se": 1
} | Hf3Se | AB3 | Hf-Se | 84.377481 | 12.091911 | 21.09437 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1501973915,
0,
0
],
[
0.955117854,
5.092929536,
0
],
[
-0.3325682739,
0.5088974908,
5.2592173825
... | -32.456282 | [
[
-0.27631433,
0.11762696,
0.07880444
],
[
1.1854147,
-1.61618934,
0.21170812
],
[
-0.66961245,
0.26463367,
0.57623641
],
[
-0.23948792,
1.23392872,
-0.86674897
]
] | [
41.70447924,
98.21967856,
33.77045242,
-120.62487988,
23.81957125,
18.49224159
] | matpes-20240214_1184547_5 | 0 | PBE | null | -5.298513 | [
0.3104768114,
2.0154642943,
0.9222039973,
1.526822952
] | null | null | {
"original_mp_id": "mp-1184547",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 20,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:17.008968+00:00",
"license": null
} | 5 | [
"Hf",
"O",
"Zn"
] | 3 | {
"Hf": 1,
"Zn": 1,
"O": 3
} | {
"Hf": 1,
"Zn": 1,
"O": 3
} | HfZnO3 | ABC3 | Hf-O-Zn | 63.645624 | 7.615711 | 12.729125 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2673172918,
0,
0
],
[
-0.055547226,
66.357607699,
0
],
[
-0.3778618879,
3.1855344629,
0.2935529974
... | -37.557648 | [
[
1.20659105,
-0.47992433,
0.12158212
],
[
-0.62571848,
0.22075306,
0.22235297
],
[
-0.22952707,
0.02295617,
-0.28049614
],
[
-0.4313647,
0.09923577,
-0.42717353
],
[
0.08001921,
0.13697934,
0.36373458
]
] | [
-25.24328334,
-4.70844699,
86.20375696,
-2.03600392,
-28.36753517,
15.75531826
] | matpes-20240214_1016819_19 | 0.9954 | PBE | null | -5.882603 | [
1.304212995,
0.69978309,
0.3631635254,
0.6151426397,
0.3968239638
] | [
7.539834,
10.709684,
7.227277,
7.306151,
7.217055
] | [
-0.000043,
-0.000024,
-0.000008,
-0.000032,
-0.000003
] | {
"original_mp_id": "mp-1016819",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 843,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.330701,
0.644592,
-0.656764,
-0.657477,
-0.661052
] | {
"partial_charges": [
1.971038,
1.082736,
-1.023198,
-1.0196,
-1.010976
],
"bond_order_sums": [
3.70368,
2.388654,
2.220828,
2.025236,
2.249605
],
"spin_moments": [
-0.000116,
-0.000006,
0.000008,
-0.000009,
0.000012
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:04.944869+00:00",
"license": null
} | 4 | [
"Hf",
"Rh",
"Zn"
] | 3 | {
"Hf": 2,
"Zn": 1,
"Rh": 1
} | {
"Hf": 2,
"Zn": 1,
"Rh": 1
} | Hf2ZnRh | ABC2 | Hf-Rh-Zn | 360.052908 | 2.422622 | 90.013227 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.1086899546,
0,
0
],
[
-5.0675135561,
8.4611016291,
0
],
[
-0.2185080076,
-2.4256831556,
4.6717919285
... | -18.903977 | [
[
-0.451229,
0.65421246,
0.5445142
],
[
0.82716881,
-1.03522203,
-0.23041751
],
[
-0.08964821,
0.20091608,
0.076044
],
[
-0.28629161,
0.18009348,
-0.39014069
]
] | [
-13.06123795,
-21.6328116,
-22.12796899,
-1.8141193,
7.23892185,
14.32793918
] | matpes-20240214_1096292_18 | 0 | PBE | null | -2.616746 | [
0.96337805,
1.3449851748,
0.2327805033,
0.5163393317
] | null | null | {
"original_mp_id": "mp-1096292",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:18.712486+00:00",
"license": null
} | 4 | [
"Cr",
"Cu",
"S"
] | 3 | {
"Cr": 1,
"Cu": 1,
"S": 2
} | {
"Cr": 1,
"Cu": 1,
"S": 2
} | CrCuS2 | ABC2 | Cr-Cu-S | 73.54659 | 4.056647 | 18.386647 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7766723847,
0,
0
],
[
-0.5729017227,
4.1599432771,
0
],
[
-1.7253590664,
1.1198894872,
2.6089072604
... | -22.50458 | [
[
-0.4080862,
0.04885588,
0.52676107
],
[
-0.13096913,
0.35136388,
-0.4390059
],
[
0.6633024,
-0.07335101,
-0.04557486
],
[
-0.12424707,
-0.32686876,
-0.04218031
]
] | [
2.55095552,
-25.42535351,
46.01463663,
22.6656285,
3.90705844,
-8.07577891
] | matpes-20240214_555345_22 | 0 | PBE | null | -3.759771 | [
0.6681305774,
0.5773522923,
0.668900226,
0.3522210942
] | [
10.804365,
16.490424,
6.874191,
6.831021
] | [
3.03969,
-0.028537,
-0.003893,
-0.005945
] | {
"original_mp_id": "mp-555345",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 57,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.574267,
0.374702,
-0.449037,
-0.499932
] | {
"partial_charges": [
1.096341,
0.539734,
-0.83524,
-0.800835
],
"bond_order_sums": [
2.80972,
2.700937,
3.200242,
3.40127
],
"spin_moments": [
3.069916,
-0.055607,
-0.003917,
-0.009076
],
"dipoles": [
[
-0.029609,
-0.030592,
0.002165
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.328538+00:00",
"license": null
} | 12 | [
"Co",
"Li",
"N"
] | 3 | {
"Li": 2,
"Co": 4,
"N": 6
} | {
"Li": 1,
"Co": 2,
"N": 3
} | LiCo2N3 | AB2C3 | Co-Li-N | 132.073798 | 4.194981 | 11.00615 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5298200242,
0,
0
],
[
1.0112327187,
4.9548424235,
0
],
[
-1.4853137523,
-2.0274436618,
4.8203194611
... | -78.455552 | [
[
0.61928189,
-0.29305515,
0.47871662
],
[
0.05890204,
0.08899302,
0.05196278
],
[
-0.82861217,
0.32520823,
1.0116353
],
[
-0.34964289,
0.58383196,
-0.21571064
],
[
-1.0299516,
-1.69269305,
0.59648093
],
[
0.20680358,
0.13422661... | [
-69.49020063,
-61.59652945,
-16.63216871,
57.28935113,
41.7259938,
-17.15909784
] | matpes-20240214_1246372_8 | 0 | PBE | null | -4.370244 | [
0.8357996067,
0.1186985191,
1.3475030617,
0.7138914401,
2.0692509659,
0.5490396856,
0.8434185984,
0.9782170137,
0.9032894174,
1.0369208255,
1.4506612602,
1.6011768564
] | [
2.139807,
2.123129,
8.249062,
8.037051,
8.13841,
8.147119,
5.490171,
5.434323,
6.121824,
5.97575,
6.086146,
6.057208
] | [
0.000406,
0.000069,
0.245079,
-0.130931,
0.991539,
0.169785,
-0.010001,
0.006068,
0.02389,
0.043004,
0.054556,
0.056461
] | {
"original_mp_id": "mp-1246372",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 53,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.562694,
0.46087,
0.564569,
0.785819,
0.680947,
0.623354,
-0.379555,
-0.43616,
-0.733778,
-0.664563,
-0.735533,
-0.728664
] | {
"partial_charges": [
0.751279,
0.797505,
0.501507,
0.817257,
0.624368,
0.569041,
-0.210368,
-0.377728,
-0.927116,
-0.809432,
-0.874264,
-0.862049
],
"bond_order_sums": [
0.677814,
0.543925,
3.541275,
3.784914,
3.565796,
3.355487,
3.6857... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:01.342114+00:00",
"license": null
} | 26 | [
"Ba",
"Co",
"O",
"Tl",
"Y"
] | 5 | {
"Ba": 4,
"Y": 2,
"Tl": 2,
"Co": 4,
"O": 14
} | {
"Ba": 2,
"Y": 1,
"Tl": 1,
"Co": 2,
"O": 7
} | Ba2YTlCo2O7 | ABC2D2E7 | Ba-Co-O-Tl-Y | 394.959209 | 6.708475 | 15.190739 | {
"crystal_system": "Orthorhombic",
"symbol": "Ima2",
"number": 46,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.97373,
3.968323,
0.005407
],
[
-3.971759,
-3.965562,
-0.004712
],
[
0.006306,
-3.957494,
12.525664
... | -175.667227 | [
[
0.01092875,
-0.00787665,
-0.3408784
],
[
0.01533579,
-0.03076741,
-0.22390242
],
[
0.01986066,
0.00784315,
0.30742167
],
[
-0.00567948,
0.02920512,
0.16970571
],
[
0.00166856,
0.01302446,
0.00331487
],
[
-0.0313804,
-0.0042811... | [
-76.79418407,
-74.99227803,
-33.15990965,
-0.65307694,
0.20405406,
0.61730829
] | mp-1311233 | 0 | PBE | -1.844347 | -5.270554 | [
0.3411444896,
0.2265261876,
0.3081623663,
0.1722940032,
0.0135428584,
0.0420619097,
0.0452715576,
0.0603290273,
0.622542806,
0.7793985093,
0.1833883366,
0.1434512391,
0.0986723543,
0.0477585229,
0.4578162198,
0.529955938,
0.5189295928,
0.463464769,
0.3781293169,
0.4456240113,
... | [
8.485825,
8.476836,
8.48357,
8.478372,
8.827,
8.828349,
11.803607,
11.807055,
8.045774,
8.028099,
7.916916,
7.928232,
7.172547,
7.17236,
7.176004,
7.187742,
7.184826,
7.184814,
7.230201,
7.217248,
7.23215,
7.227035,
7.228599,
7.229322,
7.223631,
7.223888
] | [
-0.005154,
-0.00487,
-0.003606,
-0.003676,
-0.001023,
0.001348,
-0.021812,
-0.023077,
-0.304529,
-0.253581,
2.241873,
2.254316,
-0.009661,
-0.00924,
-0.010576,
0.014222,
0.016141,
-0.010249,
0.074396,
0.092127,
0.100362,
0.105356,
0.099729,
0.098639,
0.097877,
0.088... | {
"original_mp_id": "mp-1311233",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.799407,
0.802661,
0.797289,
0.800945,
1.018248,
1.030702,
0.585429,
0.583183,
0.537978,
0.545456,
0.61897,
0.622668,
-0.616009,
-0.616173,
-0.623451,
-0.630489,
-0.628477,
-0.626177,
-0.628559,
-0.621826,
-0.627268,
-0.623636,
-0.624355,
-0.627495,
-0.624863,
-0.6... | {
"partial_charges": [
1.370156,
1.374938,
1.368709,
1.371894,
1.822148,
1.839124,
1.082412,
1.07921,
0.75409,
0.768752,
0.887071,
0.888838,
-1.040393,
-1.040933,
-1.03986,
-1.057476,
-1.054084,
-1.044597,
-1.044343,
-1.037269,
-1.041... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:30.906273+00:00",
"license": null
} | 6 | [
"Ir",
"Pt",
"U"
] | 3 | {
"U": 1,
"Ir": 1,
"Pt": 4
} | {
"U": 1,
"Ir": 1,
"Pt": 4
} | UIrPt4 | ABC4 | Ir-Pt-U | 99.203572 | 20.26357 | 16.533929 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9552928263,
0,
0
],
[
-0.0153321732,
7.0257325059,
0
],
[
1.725544238,
-2.3428028281,
2.8494850159
... | -46.866825 | [
[
0.80306547,
0.27483932,
-0.02084938
],
[
0.11563656,
-0.0476484,
-0.28175606
],
[
-1.49879326,
-0.60114619,
0.04995882
],
[
1.00509312,
0.77791875,
-0.23863077
],
[
-0.26346626,
0.08494869,
-0.21248419
],
[
-0.16153563,
-0.488... | [
69.33874059,
43.63323041,
73.41958735,
-15.71951067,
-16.18845893,
-4.42902639
] | matpes-20240214_1076992_2 | 0 | PBE | null | -6.464133 | [
0.8490497615,
0.3082671915,
1.6156280084,
1.2931799588,
0.3489703155,
0.8720144729
] | [
12.398904,
9.294176,
10.370087,
10.315008,
10.304583,
10.317242
] | [
0.00031,
-0.000067,
-0.000017,
-0.000015,
-0.000017,
-0.000012
] | {
"original_mp_id": "mp-1076992",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 545,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.038946,
-0.16054,
0.025125,
0.02552,
0.046839,
0.024111
] | {
"partial_charges": [
1.114442,
-0.557662,
-0.262775,
-0.133541,
-0.067927,
-0.092536
],
"bond_order_sums": [
5.339051,
5.038095,
4.521119,
4.326743,
4.282696,
4.16813
],
"spin_moments": [
0.00033,
-0.00007,
-0.000023,
-0.000018,
-0.000021,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:25.398655+00:00",
"license": null
} | 24 | [
"Fe",
"Na",
"O"
] | 3 | {
"Na": 8,
"Fe": 4,
"O": 12
} | {
"Na": 2,
"Fe": 1,
"O": 3
} | Na2FeO3 | AB2C3 | Fe-Na-O | 257.05501 | 3.871335 | 10.710625 | {
"crystal_system": "Orthorhombic",
"symbol": "Fdd2",
"number": 43,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.00020079,
3.14069754,
4.68082131
],
[
-8.7428604,
3.13980465,
-0.00023699
],
[
-0.0000609,
-3.14042063,
... | -137.273895 | [
[
0.05552855,
0.00419789,
-0.01374904
],
[
-0.00338922,
0.0136673,
-0.00265841
],
[
0.0069853,
0.04800487,
0.00027862
],
[
-0.0337769,
-0.03445868,
-0.01065432
],
[
0.05479704,
0.00262406,
0.02472907
],
[
-0.00348599,
0.01316191... | [
56.38972925,
57.88225865,
54.59206369,
0.00120692,
0.01366182,
0.12933037
] | mp-779908 | 0.3944 | PBE | -1.427547 | -4.319125 | [
0.0573592037,
0.0143300051,
0.0485112316,
0.0494145134,
0.0601758106,
0.014142421,
0.0484997442,
0.0568677356,
0.0488546816,
0.0507778064,
0.0522361561,
0.0569073044,
0.1473691136,
0.1255985818,
0.1199867291,
0.1399109849,
0.1439483244,
0.1674201097,
0.1270337467,
0.147575336,
... | [
6.157369,
6.163643,
6.163296,
6.157929,
6.157196,
6.164599,
6.163946,
6.157776,
12.337989,
12.338456,
12.33636,
12.338669,
7.143467,
7.070712,
7.070929,
7.142669,
7.139448,
7.113716,
7.070398,
7.142847,
7.143382,
7.071445,
7.113893,
7.139869
] | [
0.00754,
0.010341,
0.010344,
0.007553,
0.007524,
0.010397,
0.010375,
0.00755,
3.148871,
3.149,
3.148713,
3.149364,
0.326859,
0.35717,
0.357625,
0.325408,
0.1141,
0.185366,
0.357143,
0.32678,
0.325423,
0.357313,
0.18536,
0.113897
] | {
"original_mp_id": "mp-779908",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.758449,
0.758861,
0.759042,
0.757769,
0.758575,
0.759016,
0.759017,
0.757914,
0.801395,
0.800752,
0.80195,
0.80106,
-0.782814,
-0.783073,
-0.780419,
-0.787012,
-0.738923,
-0.764406,
-0.783081,
-0.782995,
-0.78671,
-0.780811,
-0.764467,
-0.739089
] | {
"partial_charges": [
0.870414,
0.860801,
0.860504,
0.870439,
0.870429,
0.860892,
0.860682,
0.870247,
1.406888,
1.404462,
1.407823,
1.405421,
-1.070719,
-1.020855,
-1.020185,
-1.073047,
-1.048773,
-1.040034,
-1.021485,
-1.071149,
-1.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:27.731027+00:00",
"license": null
} | 2 | [
"Pd",
"Ru"
] | 2 | {
"Pd": 1,
"Ru": 1
} | {
"Pd": 1,
"Ru": 1
} | PdRu | AB | Pd-Ru | 31.732757 | 10.857716 | 15.866379 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5974457161,
0,
0
],
[
-0.2480480597,
2.5404889843,
0
],
[
0.7291774772,
0.2815603546,
4.8088807794
... | -13.143562 | [
[
0.26000662,
0.37715342,
0.05268978
],
[
-0.26000662,
-0.37715342,
-0.05268978
]
] | [
-12.24761466,
20.10561486,
-85.36488953,
29.55031434,
21.05299922,
-5.6445034
] | matpes-20240214_1186459_3 | 0 | PBE | null | -4.989754 | [
0.4611120879,
0.4611120879
] | [
10.11206,
13.88794
] | [
0.000867,
0.007261
] | {
"original_mp_id": "mp-1186459",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 16,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.116401,
-0.116401
] | {
"partial_charges": [
0.077352,
-0.077352
],
"bond_order_sums": [
3.651124,
4.691578
],
"spin_moments": [
0.001395,
0.006732
],
"dipoles": [
[
0.013477,
0.025851,
0.000045
],
[
-0.012183,
-0.029696,
-0.018318
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:34.861143+00:00",
"license": null
} | 4 | [
"Dy",
"Ru"
] | 2 | {
"Dy": 1,
"Ru": 3
} | {
"Dy": 1,
"Ru": 3
} | DyRu3 | AB3 | Dy-Ru | 69.462704 | 11.13302 | 17.365676 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9494486256,
0,
0
],
[
0.221085864,
5.1043301942,
0
],
[
0.2155987919,
-1.1033523216,
4.6139415772
... | -33.900881 | [
[
0.21180555,
0.02893353,
0.03965034
],
[
0.55444134,
-1.38753641,
0.85929382
],
[
0.41135032,
1.62032394,
0.47014118
],
[
-1.17759721,
-0.26172106,
-1.36908534
]
] | [
-10.9564021,
20.59013443,
21.64299418,
-2.38693776,
68.51322168,
38.78006039
] | matpes-20240214_1183778_43 | 0 | PBE | null | -5.829488 | [
0.2174186966,
1.7236729265,
1.7365746415,
1.824726766
] | [
18.821376,
14.228501,
14.518759,
14.431364
] | [
4.774715,
-0.15536,
0.040604,
0.048351
] | {
"original_mp_id": "mp-1183778",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 95,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.041926,
0.051865,
-0.06447,
-0.029321
] | {
"partial_charges": [
0.899927,
-0.13129,
-0.441311,
-0.327326
],
"bond_order_sums": [
3.580072,
4.528294,
4.949412,
4.919103
],
"spin_moments": [
4.822783,
-0.162434,
0.022084,
0.025878
],
"dipoles": [
[
0.002987,
-0.041526,
0.009822
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:20.089903+00:00",
"license": null
} | 16 | [
"Ge",
"Hf",
"O"
] | 3 | {
"Hf": 4,
"Ge": 4,
"O": 8
} | {
"Hf": 1,
"Ge": 1,
"O": 2
} | HfGeO2 | ABC2 | Ge-Hf-O | 367.508764 | 5.117118 | 22.969298 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.8960277551,
0,
0
],
[
1.7618085888,
8.1698799691,
0
],
[
0.1991053071,
0.4662504403,
7.6294372365
... | -128.898817 | [
[
-0.33441072,
-0.37768233,
0.39795001
],
[
0.46595376,
-0.93883724,
-0.09614489
],
[
0.00164707,
1.4164975,
-0.64622952
],
[
0.46162743,
-1.20853525,
0.50704029
],
[
-0.25019657,
-0.74125079,
-0.63369239
],
[
0.45933481,
1.1458... | [
22.80442841,
53.13771607,
54.11540096,
-3.68600116,
1.12011531,
-3.59093505
] | matpes-20240214_1212426_8 | 0 | PBE | null | -6.21468 | [
0.6425252388,
1.0525075342,
1.5569458799,
1.3895132926,
1.0067855295,
1.4774335629,
0.3736982808,
0.9786630424,
0.5709000466,
0.4439027747,
0.8604122391,
1.7257529571,
0.3500803114,
0.683950762,
0.8827550607,
1.0351213034
] | [
7.79959,
7.585235,
7.548691,
7.550137,
13.595113,
13.921894,
14.296801,
13.991423,
7.21521,
7.244669,
7.208973,
7.192805,
7.241895,
7.227633,
7.202323,
7.177606
] | [
0.001924,
0.000899,
0.000079,
0.00034,
0.003703,
0.003906,
0.003773,
0.006178,
-0.00005,
0.000677,
0.000128,
0.000009,
0.000791,
0.000971,
0.000527,
0.00083
] | {
"original_mp_id": "mp-1212426",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.196405,
1.383355,
1.469348,
1.506062,
0.140369,
0.055105,
-0.099523,
0.012355,
-0.715461,
-0.714392,
-0.754386,
-0.793268,
-0.689221,
-0.731383,
-0.538337,
-0.727029
] | {
"partial_charges": [
1.640279,
2.019406,
2.052057,
2.061872,
0.154895,
0.009255,
-0.417175,
-0.137252,
-0.962455,
-1.004982,
-0.986301,
-0.99274,
-0.921759,
-0.959674,
-0.669375,
-0.886051
],
"bond_order_sums": [
3.913951,
3.785891,
3.6... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:34.918167+00:00",
"license": null
} | 3 | [
"C",
"Yb"
] | 2 | {
"Yb": 2,
"C": 1
} | {
"Yb": 2,
"C": 1
} | Yb2C | AB2 | C-Yb | 61.115107 | 9.729568 | 20.371702 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.6002972953,
0,
0
],
[
-0.7615621277,
3.06905254,
0
],
[
-0.9823278789,
-0.12878489,
3.0170378502
... | -15.345419 | [
[
0.71577806,
0.21220173,
0.42971112
],
[
-0.78140141,
-0.09838924,
-0.33406116
],
[
0.06562335,
-0.11381249,
-0.09564996
]
] | [
-58.16898892,
-44.39800246,
-45.34056249,
1.63530358,
-6.83156624,
-15.4674985
] | matpes-20240214_1215848_23 | 0 | PBE | null | -3.467262 | [
0.8614055096,
0.8554913586,
0.1625072977
] | [
23.092865,
23.149714,
5.75742
] | [
-0.000049,
-0.000044,
-0.000031
] | {
"original_mp_id": "mp-1215848",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.302507,
0.293041,
-0.595548
] | {
"partial_charges": [
0.66536,
0.619881,
-1.285241
],
"bond_order_sums": [
2.938092,
2.965688,
2.935119
],
"spin_moments": [
-0.000042,
-0.000059,
-0.000023
],
"dipoles": [
[
0.667992,
0.171729,
0.207816
],
[
-0.669412,
-0.1886... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:54.811069+00:00",
"license": null
} | 5 | [
"Al",
"Fe",
"O"
] | 3 | {
"Al": 1,
"Fe": 3,
"O": 1
} | {
"Al": 1,
"Fe": 3,
"O": 1
} | AlFe3O | ABC3 | Al-Fe-O | 109.471137 | 3.193261 | 21.894227 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7379732649,
0,
0
],
[
-1.3631657725,
39.0415794627,
0
],
[
0.4467995046,
-11.8858494705,
1.0241016055... | -33.411099 | [
[
0.17576299,
-0.4774151,
0.40340963
],
[
0.25480665,
0.71804412,
-0.99291515
],
[
0.19510181,
-0.24013673,
0.25582568
],
[
-0.57996458,
0.11493355,
-0.13943997
],
[
-0.04570687,
-0.11542584,
0.47311983
]
] | [
-21.77508906,
-70.11597157,
-81.93936336,
-22.46499567,
7.36057378,
-1.30604316
] | matpes-20240214_1206753_45 | 0 | PBE | null | -4.345992 | [
0.6492743149,
1.2515567435,
0.4014687334,
0.6074636946,
0.4891366026
] | [
1.310785,
13.909848,
13.988534,
14.160318,
7.630515
] | [
-0.045852,
2.917393,
2.96668,
2.823082,
0.003621
] | {
"original_mp_id": "mp-1206753",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 375,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.292617,
0.029778,
0.061339,
0.015143,
-0.398876
] | {
"partial_charges": [
1.038006,
-0.087593,
0.190473,
-0.288115,
-0.852771
],
"bond_order_sums": [
2.8814,
3.219745,
2.980365,
3.640452,
2.076381
],
"spin_moments": [
-0.058109,
2.908624,
2.988186,
2.819426,
0.006796
],
"dipoles": [
[
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:48.367189+00:00",
"license": null
} | 26 | [
"B",
"Be",
"K",
"O"
] | 4 | {
"K": 2,
"Be": 4,
"B": 6,
"O": 14
} | {
"K": 1,
"Be": 2,
"B": 3,
"O": 7
} | KBe2B3O7 | AB2C3D7 | B-Be-K-O | 287.876716 | 2.32519 | 11.072181 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.531405,
5.245392,
0
],
[
-4.531405,
5.245392,
0
],
[
0,
2.760347,
6.055719
]
],
"pbc": ... | -192.591331 | [
[
-0.0287542,
0,
0
],
[
0.0287542,
0,
0
],
[
0.02660153,
0.00641717,
0.05685189
],
[
0.02660153,
-0.00641717,
-0.05685189
],
[
-0.02660153,
-0.00641717,
-0.05685189
],
[
-0.02660153,
0.00641717,
0.05685189
],
[
0.018... | [
-1.42248005,
0.6158774,
1.78184621,
1.2349148,
0,
0
] | mp-1193116 | 5.5138 | PBE | -2.533214 | -6.486945 | [
0.0287542,
0.0287542,
0.0630948402,
0.0630948402,
0.0630948402,
0.0630948402,
0.01853218,
0.01853218,
0.1303032132,
0.1303032132,
0.1303032132,
0.1303032132,
0.14357397,
0.14357397,
0.0854363755,
0.0854363755,
0.0854363755,
0.0854363755,
0.0277037667,
0.0277037667,
0.02770376... | [
8.124847,
8.124847,
2.269923,
2.269923,
2.269923,
2.269923,
0.675392,
0.675392,
0.679108,
0.679108,
0.679108,
0.679108,
7.638166,
7.638166,
7.644688,
7.644688,
7.644541,
7.644541,
7.584383,
7.584389,
7.584389,
7.584383,
7.602767,
7.602763,
7.602763,
7.602768
] | [
-0.000002,
-0.000002,
-0.000004,
-0.000004,
-0.000004,
-0.000004,
0,
0,
0,
0,
0,
0,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002,
0,
0,
0,
0,
0.000002,
0.000002,
0.000002,
0.000002
] | {
"original_mp_id": "mp-1193116",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.997097,
0.997098,
0.754522,
0.754521,
0.754521,
0.754521,
0.107162,
0.107163,
0.040643,
0.040643,
0.040643,
0.040643,
-0.390587,
-0.390587,
-0.467698,
-0.467698,
-0.467698,
-0.467698,
-0.201788,
-0.201788,
-0.201788,
-0.201788,
-0.482514,
-0.482514,
-0.482514,
-0.... | {
"partial_charges": [
0.916141,
0.916143,
1.135634,
1.135633,
1.135633,
1.135632,
1.035072,
1.035072,
1.065664,
1.065664,
1.065664,
1.065664,
-0.918073,
-0.918073,
-0.994975,
-0.994975,
-0.994975,
-0.994975,
-0.752867,
-0.752867,
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:28.041707+00:00",
"license": null
} | 10 | [
"Li",
"N",
"O"
] | 3 | {
"Li": 2,
"N": 2,
"O": 6
} | {
"Li": 1,
"N": 1,
"O": 3
} | LiNO3 | ABC3 | Li-N-O | 166.116902 | 1.378395 | 16.61169 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.5666833389,
0,
0
],
[
-1.8652685401,
19.0305886021,
0
],
[
2.2978696103,
1.4408484914,
1.0189406475
... | -53.037943 | [
[
-0.19099198,
-0.02338324,
-0.03441322
],
[
0.26212042,
0.46473694,
0.21936211
],
[
-1.25193897,
-1.01726706,
0.60265638
],
[
0.27342221,
0.57846697,
-0.26758211
],
[
-1.04860287,
1.49346899,
0.57547599
],
[
1.28453744,
0.76723... | [
-18.87238906,
20.85380777,
-0.93403333,
11.71423084,
12.43285877,
-8.28229494
] | matpes-20240214_696822_3 | 0 | PBE | null | -3.691069 | [
0.1954711796,
0.5768945079,
1.7220273425,
0.6935300469,
1.9134236902,
1.5650020277,
1.3264929072,
2.2383644556,
0.6118862059,
1.3627844608
] | [
2.095026,
2.10069,
4.681709,
4.584943,
6.645849,
6.467544,
6.227338,
6.690272,
6.427872,
6.078757
] | [
0.002986,
0.000949,
0.461724,
0.296766,
0.071077,
0.326384,
0.758636,
0.072639,
0.252858,
0.903696
] | {
"original_mp_id": "mp-696822",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 220,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.538754,
0.603369,
-0.044815,
-0.031723,
-0.479703,
0.027838,
-0.107971,
-0.518378,
0.032721,
-0.020092
] | {
"partial_charges": [
0.838038,
0.855419,
-0.032908,
0.007946,
-0.622082,
-0.104378,
-0.226295,
-0.662101,
-0.008294,
-0.045344
],
"bond_order_sums": [
0.447401,
0.435732,
2.716416,
2.793761,
2.103109,
2.34322,
1.997854,
2.10424,
2.36363... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.576188+00:00",
"license": null
} | 4 | [
"As",
"B",
"P"
] | 3 | {
"B": 2,
"As": 1,
"P": 1
} | {
"B": 2,
"As": 1,
"P": 1
} | B2AsP | ABC2 | As-B-P | 66.418012 | 3.188104 | 16.604503 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2665770132,
0,
0
],
[
0.8013857127,
4.1076127621,
0
],
[
-0.1927342707,
-0.8360431321,
4.9499803778
... | -20.274145 | [
[
-0.1312138,
0.45510344,
-0.43454626
],
[
-0.38983319,
0.26334517,
1.1977614
],
[
-0.14757256,
1.16711604,
-0.59585469
],
[
0.66861955,
-1.88556466,
-0.16736045
]
] | [
-52.91118442,
60.76090531,
57.52654121,
-6.65655561,
-6.60712396,
-21.97288556
] | matpes-20240214_1008528_10 | 0 | PBE | null | -4.02581 | [
0.6427804092,
1.2868383604,
1.3187040316,
2.0075895272
] | [
2.842644,
3.015421,
4.937389,
5.204546
] | [
-0.000086,
-0.000127,
-0.000128,
-0.000195
] | {
"original_mp_id": "mp-1008528",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 184,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.211543,
-0.193804,
0.235889,
0.169459
] | {
"partial_charges": [
-0.101494,
-0.063772,
0.09217,
0.073095
],
"bond_order_sums": [
3.684418,
3.607971,
3.204877,
3.938782
],
"spin_moments": [
-0.000089,
-0.000119,
-0.000161,
-0.000167
],
"dipoles": [
[
-0.016185,
-0.031281,
-0.010... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:07.605779+00:00",
"license": null
} | 3 | [
"Cu",
"Mg",
"Sb"
] | 3 | {
"Mg": 1,
"Cu": 1,
"Sb": 1
} | {
"Mg": 1,
"Cu": 1,
"Sb": 1
} | MgCuSb | ABC | Cu-Mg-Sb | 67.120784 | 5.185685 | 22.373595 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6831726318,
0,
0
],
[
2.3614665967,
4.9538002358,
0
],
[
-0.9161962185,
0.0525115882,
2.8931993882
... | -8.945833 | [
[
-0.12368116,
-0.02359389,
-0.10213988
],
[
0.00890348,
-0.10418151,
0.16149633
],
[
0.11477768,
0.1277754,
-0.05935645
]
] | [
-44.41998152,
-29.96726562,
3.52191736,
-9.55181493,
-23.98020315,
-6.30956295
] | matpes-20240214_3522_25 | 0 | PBE | null | -2.422742 | [
0.1621303675,
0.1923905496,
0.1817241229
] | [
6.848078,
17.382146,
5.769776
] | [
0.000131,
0.000039,
0
] | {
"original_mp_id": "mp-3522",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.142099,
0.084558,
-0.226657
] | {
"partial_charges": [
0.621597,
-0.241643,
-0.379954
],
"bond_order_sums": [
1.815597,
2.533141,
3.758921
],
"spin_moments": [
0.000145,
0.000042,
-0.000018
],
"dipoles": [
[
-0.005583,
0.034592,
0.002561
],
[
0.005575,
-0.1848... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.