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 14:42:40.692446+00:00",
"license": null
} | 28 | [
"Cs",
"I",
"Zr"
] | 3 | {
"Cs": 6,
"Zr": 4,
"I": 18
} | {
"Cs": 3,
"Zr": 2,
"I": 9
} | Cs3Zr2I9 | A2B3C9 | Cs-I-Zr | 1,253.286106 | 4.566578 | 44.760218 | {
"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": [
[
4.22274291,
-7.31370443,
-0.00010172
],
[
4.22265901,
7.31365574,
0.00014085
],
[
0.00008921,
0.00034335,
... | -101.152769 | [
[
0.00011074,
0.00027104,
-0.0196604
],
[
-0.00003566,
-0.00030407,
-0.01840127
],
[
0.00002796,
-0.00030608,
0.01849371
],
[
-0.0000334,
0.00001032,
0.02011949
],
[
0.00005093,
-0.00019399,
0.00015286
],
[
0.00010378,
0.0001452... | [
3.46738156,
3.43422003,
4.13892802,
0.00941505,
-0.00820087,
0.00490659
] | mp-540822 | 0.3834 | PBE | -1.232356 | -3.142906 | [
0.01966258,
0.0184038167,
0.0184962638,
0.0201195204,
0.0002521749,
0.0004080491,
0.0698460305,
0.0858380333,
0.0775455462,
0.0725406979,
0.0326978107,
0.040988996,
0.0369237037,
0.0340873361,
0.0309196727,
0.0324745699,
0.0364533029,
0.0361917046,
0.0334369582,
0.034872393,
... | [
8.157531,
8.157647,
8.157579,
8.157528,
8.16537,
8.165683,
10.445029,
10.445408,
10.41626,
10.416397,
7.63799,
7.640777,
7.640716,
7.641601,
7.639628,
7.638187,
7.640564,
7.63724,
7.640689,
7.641613,
7.637729,
7.639847,
7.608657,
7.605523,
7.604292,
7.603961,
7.60... | [
-0.000001,
0.000001,
-0.000001,
0.000001,
0,
0,
-0.000002,
0,
0,
0,
-0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
0,
-0.000001,
0.000001,
-0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-540822",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.324126,
0.32412,
0.324155,
0.324096,
0.312717,
0.31273,
0.481521,
0.481237,
0.481287,
0.481511,
-0.241742,
-0.241732,
-0.241791,
-0.241789,
-0.241695,
-0.241716,
-0.241723,
-0.241831,
-0.24168,
-0.241759,
-0.241683,
-0.241787,
-0.157871,
-0.157693,
-0.15764,
-0.15... | {
"partial_charges": [
0.818922,
0.818842,
0.818813,
0.818867,
0.803891,
0.804,
0.862433,
0.861562,
0.861386,
0.862211,
-0.488697,
-0.488583,
-0.488674,
-0.488758,
-0.488608,
-0.488515,
-0.488601,
-0.488737,
-0.488554,
-0.488632,
-0.4... |
{
"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 14:41:54.406197+00:00",
"license": null
} | 36 | [
"F",
"Fe",
"O"
] | 3 | {
"Fe": 12,
"O": 12,
"F": 12
} | {
"Fe": 1,
"O": 1,
"F": 1
} | FeOF | ABC | F-Fe-O | 429.288375 | 4.216691 | 11.924677 | {
"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": [
[
3.129611,
0,
0
],
[
0,
9.585883,
0
],
[
0,
0.013774,
14.309572
]
],
"pbc": [
true,
... | -234.102193 | [
[
0,
-0.07707184,
-0.02086242
],
[
0,
-0.11547301,
-0.04317983
],
[
0,
-0.39795413,
0.53645228
],
[
0,
-0.08443434,
-0.1842484
],
[
0,
-0.01378585,
-0.22307666
],
[
0,
0.08231766,
0.28222235
],
[
0,
0.01377523,
... | [
-74.05924477,
-48.16856281,
-48.95821579,
-0.92987287,
0,
0
] | mp-759478 | 0 | PBE | -1.488691 | -4.739276 | [
0.0798455327,
0.1232822524,
0.6679435143,
0.2026737049,
0.2235022279,
0.2939824008,
0.0170921979,
0.2050866954,
0.1364468272,
0.1076158306,
0.2590286873,
0.4699956604,
0.1008749076,
0.1717574956,
0.2564409643,
1.5551383099,
0.2045254111,
0.0348116264,
0.137878775,
0.1313131097,... | [
12.280322,
12.226507,
12.46265,
12.236028,
12.233861,
12.270789,
12.209924,
12.192792,
12.215147,
12.253073,
12.227272,
12.213343,
7.029069,
6.948486,
7.013947,
6.997919,
7.032436,
7.057846,
7.047666,
7.056486,
7.045244,
7.048293,
7.0373,
6.959662,
7.68714,
7.733915... | [
3.429833,
3.981024,
0.86392,
4.001236,
4.046086,
3.848596,
4.109134,
4.117273,
4.117148,
3.957434,
4.069422,
4.093819,
0.552601,
0.267713,
0.56087,
0.361153,
0.551982,
0.598238,
0.628639,
0.605894,
0.608794,
0.609394,
0.536106,
0.283394,
0.044692,
0.187925,
0.1816... | {
"original_mp_id": "mp-759478",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.789694,
0.830268,
0.640968,
0.82233,
0.818409,
0.804019,
0.82497,
0.825226,
0.819459,
0.811926,
0.818911,
0.827697,
-0.504468,
-0.458975,
-0.503065,
-0.50127,
-0.516933,
-0.518829,
-0.52263,
-0.5173,
-0.517289,
-0.521209,
-0.512978,
-0.462217,
-0.272023,
-0.306161... | {
"partial_charges": [
1.417055,
1.490557,
1.107372,
1.460814,
1.461994,
1.421227,
1.486326,
1.481677,
1.48037,
1.444608,
1.463542,
1.481234,
-0.900688,
-0.804359,
-0.872682,
-0.860175,
-0.901649,
-0.92981,
-0.933068,
-0.92643,
-0.913... |
{
"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 14:40:55.911807+00:00",
"license": null
} | 9 | [
"F",
"N",
"V"
] | 3 | {
"V": 1,
"N": 2,
"F": 6
} | {
"V": 1,
"N": 2,
"F": 6
} | V(NF3)2 | AB2C6 | F-N-V | 140.553511 | 2.279511 | 15.617057 | {
"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": [
[
5.4591269799,
0,
0
],
[
3.2119932221,
5.3537498877,
0
],
[
2.9786074183,
1.0372069447,
4.8090625354
... | -42.463188 | [
[
1.48407943,
-0.77243905,
1.95536168
],
[
-1.4674643,
0.06555428,
-3.86951679
],
[
-0.03046694,
-0.28829782,
-0.03533216
],
[
0.86052438,
-0.36506768,
-0.18505345
],
[
-0.40265289,
-0.23732834,
0.03413637
],
[
-1.36966016,
0.41... | [
13.59295124,
11.65754524,
-71.78606731,
-0.08315825,
-1.30770989,
1.96848195
] | matpes-20240214_1207847_21 | 0.6805 | PBE | null | -3.330231 | [
2.573439943,
4.1389502321,
0.2920483333,
0.9529015683,
0.4686356608,
1.6515047281,
3.6281009974,
0.7740704742,
1.0419319318
] | [
8.64372,
4.75167,
4.958223,
7.48207,
7.457001,
7.435291,
7.320991,
7.461961,
7.489073
] | [
0.085132,
1.685937,
2.803898,
0.184918,
0.023162,
0.028628,
0.108056,
0.012655,
0.067973
] | {
"original_mp_id": "mp-1207847",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.435881,
0.092576,
0.036161,
-0.277359,
-0.294963,
-0.26918,
-0.11953,
-0.303306,
-0.300281
] | {
"partial_charges": [
2.064636,
0.168409,
0.041314,
-0.413932,
-0.404328,
-0.380936,
-0.224933,
-0.417257,
-0.432972
],
"bond_order_sums": [
2.907712,
1.186804,
0.51204,
1.032201,
1.03278,
0.948131,
0.895287,
1.017821,
0.957565
],
"spin_... |
{
"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 14:40:28.297571+00:00",
"license": null
} | 5 | [
"Ge",
"Mn",
"Np"
] | 3 | {
"Np": 1,
"Mn": 2,
"Ge": 2
} | {
"Np": 1,
"Mn": 2,
"Ge": 2
} | Np(MnGe)2 | AB2C2 | Ge-Mn-Np | 87.783663 | 9.309755 | 17.556733 | {
"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": [
[
2.8136470447,
0,
0
],
[
0.6990818018,
32.9252290095,
0
],
[
-0.2814942607,
10.0865188568,
0.9475786703
... | -37.267294 | [
[
0.77983003,
-0.59946314,
-0.28455496
],
[
-0.62340399,
0.97501922,
-0.21835525
],
[
-0.31124021,
-0.03832788,
0.57457778
],
[
-0.20389053,
-0.72354923,
-0.04035939
],
[
0.3587047,
0.38632104,
-0.03130818
]
] | [
-37.4253159,
-67.32814206,
-10.48600027,
-70.49399275,
30.83195109,
24.86597149
] | matpes-20240214_21133_66 | 0 | PBE | null | -3.622843 | [
1.0239445577,
1.1776986157,
0.6545831651,
0.7528105451,
0.5281034083
] | [
14.593794,
12.975175,
13.097077,
14.161044,
14.172909
] | [
-0.000594,
-0.002098,
0.000388,
0.000099,
-0.000132
] | {
"original_mp_id": "mp-21133",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 831,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.267728,
0.235373,
-0.145316,
-0.340834,
-0.016951
] | {
"partial_charges": [
0.470668,
-0.100369,
-0.362215,
0.132977,
-0.141061
],
"bond_order_sums": [
5.784577,
4.244933,
4.715479,
4.198897,
2.90199
],
"spin_moments": [
-0.001231,
-0.001586,
0.000469,
0.000066,
-0.000056
],
"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 14:41:40.831711+00:00",
"license": null
} | 22 | [
"Cr",
"O",
"S"
] | 3 | {
"Cr": 2,
"S": 2,
"O": 18
} | {
"Cr": 1,
"S": 1,
"O": 9
} | CrSO9 | ABC9 | Cr-O-S | 514.656321 | 1.471644 | 23.393469 | {
"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": [
[
6.4576726507,
0,
0
],
[
1.6311802367,
6.521802683,
0
],
[
1.3530849392,
3.5581410339,
12.2200681988
... | -131.772954 | [
[
-1.55063961,
-0.27619554,
-0.12422384
],
[
1.44887865,
0.80522514,
1.13857808
],
[
-1.77874538,
0.72523658,
-0.58713075
],
[
0.37915529,
-0.17038376,
0.20776641
],
[
0.48647979,
-1.07474549,
0.5539549
],
[
0.01782544,
0.292550... | [
-22.21962756,
-48.31315989,
-11.74073778,
13.7895193,
-1.11421694,
10.51445325
] | matpes-20240214_1190795_4 | 0.1198 | PBE | null | -4.147926 | [
1.5799363085,
2.0109691476,
2.0086377825,
0.4647109217,
1.3033059831,
0.3535340758,
1.5150255658,
0.5871166608,
0.6566478693,
0.7885239539,
0.4964991743,
0.3685751096,
1.2123380048,
2.2593807071,
6.2250186886,
3.8183328466,
2.7328916247,
1.6471351153,
1.7891840495,
3.3300664264... | [
10.110696,
10.044565,
2.346429,
2.173124,
7.098337,
7.018449,
7.074903,
7.024439,
7.233095,
7.117994,
7.229675,
6.937059,
6.599126,
6.609899,
6.064035,
6.107831,
6.233601,
6.557828,
6.553191,
5.94472,
5.976926,
5.944078
] | [
-0.837102,
-0.100653,
-0.004513,
-0.04075,
0.002839,
0.450601,
0.020646,
0.46711,
0.00874,
0.311404,
0.008499,
0.547077,
0.088892,
0.100543,
0.917848,
0.794408,
0.372558,
0.038997,
0.034815,
0.829524,
0.995751,
0.981553
] | {
"original_mp_id": "mp-1190795",
"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"
} | [
1.188278,
1.27962,
0.622365,
0.590577,
-0.357748,
-0.205936,
-0.346888,
-0.201429,
-0.26995,
-0.240325,
-0.285897,
-0.179866,
-0.423875,
-0.414113,
-0.005344,
-0.022614,
-0.094858,
-0.379548,
-0.379021,
0.046611,
0.028479,
0.051481
] | {
"partial_charges": [
1.562117,
1.583674,
1.392477,
1.216068,
-0.60367,
-0.373959,
-0.588163,
-0.363315,
-0.498587,
-0.410597,
-0.515075,
-0.346309,
-0.506501,
-0.533775,
-0.066985,
-0.101725,
-0.177731,
-0.466785,
-0.456225,
0.102064,
... |
{
"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 14:41:41.322899+00:00",
"license": null
} | 32 | [
"F",
"Li",
"O",
"V"
] | 4 | {
"Li": 8,
"V": 4,
"O": 4,
"F": 16
} | {
"Li": 2,
"V": 1,
"O": 1,
"F": 4
} | Li2VOF4 | ABC2D4 | F-Li-O-V | 370.496748 | 2.81136 | 11.578023 | {
"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": [
[
3.735259,
0,
0
],
[
0,
6.744492,
0
],
[
0,
0.205187,
14.706673
]
],
"pbc": [
true,
... | -187.479842 | [
[
0,
0.09095325,
0.10900238
],
[
0,
-0.02724159,
0.08848168
],
[
0,
0.02884874,
0.02317279
],
[
0,
-0.00637942,
0.12083779
],
[
0,
0.03801124,
-0.07465595
],
[
0,
-0.01027161,
0.00399442
],
[
0,
0.03288719,
-... | [
-32.54980073,
-34.53154089,
-23.70417123,
5.21097162,
0,
0
] | mp-759716 | 0 | PBE | -2.727759 | -4.920531 | [
0.1419648285,
0.0925802999,
0.0370030809,
0.121006068,
0.083775684,
0.0110209511,
0.108458635,
0.1306832237,
1.0047747705,
0.3891476624,
0.3039610311,
0.9924890381,
1.0053378166,
0.3347109572,
0.0858403935,
1.2313035542,
0.0203391725,
0.0809277944,
0.1991913801,
0.3103264409,
... | [
2.076907,
2.081123,
2.080879,
2.079105,
2.075331,
2.08175,
2.079666,
2.076156,
8.843459,
8.829416,
8.841177,
8.946886,
7.031825,
7.011229,
7.028721,
6.779828,
7.893439,
7.80239,
7.642383,
7.655964,
7.714258,
7.635233,
7.7451,
7.896109,
7.893696,
7.71383,
7.743195,... | [
0.000048,
0.000164,
0.000176,
-0.000247,
-0.000339,
0.000337,
0.000088,
-0.000023,
0.204932,
0.984303,
1.017017,
1.008897,
0.027683,
-0.032338,
-0.026801,
-0.117218,
-0.000913,
-0.000472,
0.00302,
0.023098,
0.018307,
-0.032748,
0.013033,
-0.000716,
-0.001216,
0.0123... | {
"original_mp_id": "mp-759716",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.403384,
0.405474,
0.412834,
0.407208,
0.397458,
0.418238,
0.409427,
0.407411,
1.351518,
1.39507,
1.388836,
1.312509,
-0.63675,
-0.668985,
-0.668113,
-0.499948,
-0.518489,
-0.406653,
-0.313888,
-0.308073,
-0.336566,
-0.312948,
-0.366886,
-0.532435,
-0.517314,
-0.34... | {
"partial_charges": [
0.867266,
0.863282,
0.86598,
0.871579,
0.871124,
0.866764,
0.86799,
0.869567,
2.018941,
2.052966,
2.046527,
1.86408,
-1.110018,
-1.088171,
-1.099127,
-0.737518,
-0.841659,
-0.712166,
-0.544187,
-0.599209,
-0.657... |
{
"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 14:41:46.145307+00:00",
"license": null
} | 3 | [
"B",
"Cr",
"Cu"
] | 3 | {
"Cr": 1,
"Cu": 1,
"B": 1
} | {
"Cr": 1,
"Cu": 1,
"B": 1
} | CrCuB | ABC | B-Cr-Cu | 32.705505 | 6.415258 | 10.901835 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
2.538226,
2.538226
],
[
2.538226,
0,
2.538226
],
[
2.538226,
2.538226,
0
]
],
"pbc": [... | -19.427422 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-11.93587053,
-11.93587053,
-11.93587053,
0,
0,
0
] | mp-1100441 | 0 | PBE | 0.162356 | -4.484196 | [
0,
0,
0
] | [
11.132038,
17.037487,
3.830476
] | [
2.152733,
0.008065,
-0.160678
] | {
"original_mp_id": "mp-1100441",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.602578,
0.419051,
-1.021628
] | {
"partial_charges": [
0.867673,
0.15309,
-1.020763
],
"bond_order_sums": [
3.469495,
3.559142,
4.236515
],
"spin_moments": [
2.091092,
0.026179,
-0.11715
],
"dipoles": [
[
0,
0,
0
],
[
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 14:40:51.985500+00:00",
"license": null
} | 5 | [
"La",
"Mo",
"N"
] | 3 | {
"La": 1,
"Mo": 1,
"N": 3
} | {
"La": 1,
"Mo": 1,
"N": 3
} | LaMoN3 | ABC3 | La-Mo-N | 70.724145 | 6.500554 | 14.144829 | {
"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": [
[
4.0612377687,
0,
0
],
[
-1.1443631723,
2.8898571969,
0
],
[
0.0101866665,
-1.7863338396,
6.026052431
... | -41.720877 | [
[
-0.01299178,
0.06010575,
0.21428952
],
[
-2.43489254,
-0.21450787,
0.11822577
],
[
0.62986579,
-0.21959114,
-2.55585526
],
[
1.45568092,
0.46362867,
2.91391345
],
[
0.36233761,
-0.08963541,
-0.69057349
]
] | [
-139.14560871,
104.28745295,
183.39099381,
-11.66625722,
2.40367417,
-114.8922569
] | matpes-20240214_989515_14 | 0 | PBE | null | -5.422826 | [
0.2229383007,
2.4471805492,
2.6414668827,
3.2901139917,
0.7849935003
] | [
9.139671,
10.096988,
6.301991,
6.272458,
6.188892
] | [
0.000091,
-0.000129,
0.000759,
0.000792,
0.001033
] | {
"original_mp_id": "mp-989515",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 654,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.354861,
1.469691,
-1.11411,
-1.039197,
-0.671245
] | {
"partial_charges": [
1.685082,
1.679195,
-1.210937,
-1.137621,
-1.015719
],
"bond_order_sums": [
3.04492,
4.911594,
3.025365,
2.947352,
2.609776
],
"spin_moments": [
0.000288,
-0.000131,
0.000704,
0.000733,
0.000952
],
"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 14:42:03.391604+00:00",
"license": null
} | 28 | [
"Fe",
"O"
] | 2 | {
"Fe": 12,
"O": 16
} | {
"Fe": 3,
"O": 4
} | Fe3O4 | A3B4 | Fe-O | 319.433618 | 4.814383 | 11.408343 | {
"crystal_system": "Monoclinic",
"symbol": "P2/m",
"number": 10,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.06571,
0,
0
],
[
0,
6.063353,
0
],
[
0,
0.031827,
8.685326
]
],
"pbc": [
true,
... | -208.531422 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.34023539,
0.24019052
],
[
0,
-0.34023539,
-0.24019052
],
[
0,
0.06244943,
-0.13491861
],
[
0,
-0.06244943,
0.13491861
],
[
-0... | [
-52.65331836,
-64.48385001,
-60.19759522,
-10.1102279,
0,
0
] | mp-1181657 | 0 | PBE | -1.077829 | -5.146818 | [
0,
0,
0,
0,
0.4164752172,
0.4164752172,
0.1486706515,
0.1486706515,
0.5205777636,
0.5205777636,
0.5205777636,
0.5205777636,
1.2761264458,
1.1393468837,
1.1393468837,
1.2761264458,
1.1888632727,
1.1888632727,
1.1888632727,
1.1888632727,
1.4094498428,
1.4094498428,
1.409449... | [
12.528377,
12.453114,
12.375859,
12.489176,
12.408933,
12.408922,
12.502947,
12.502947,
12.374288,
12.374288,
12.374288,
12.374288,
7.146778,
7.211019,
7.211019,
7.146778,
7.132643,
7.132643,
7.132643,
7.132643,
7.203528,
7.203528,
7.203528,
7.203528,
7.19867,
7.187... | [
1.523226,
3.921286,
3.997304,
3.897495,
3.950796,
3.950793,
3.928006,
3.928006,
3.978745,
3.978745,
3.978745,
3.978745,
0.339027,
0.465252,
0.465252,
0.339027,
0.34862,
0.34862,
0.34862,
0.34862,
0.454663,
0.454663,
0.454663,
0.454663,
0.469991,
0.500531,
0.469991... | {
"original_mp_id": "mp-1181657",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.607607,
0.676379,
0.734499,
0.656729,
0.775113,
0.775113,
0.711382,
0.711382,
0.731113,
0.731113,
0.731112,
0.731112,
-0.519144,
-0.548865,
-0.548865,
-0.519144,
-0.515306,
-0.515306,
-0.515306,
-0.515306,
-0.551308,
-0.551308,
-0.551308,
-0.551308,
-0.542565,
-0.... | {
"partial_charges": [
1.061835,
1.162732,
1.331107,
1.141569,
1.36233,
1.362331,
1.254652,
1.254651,
1.313978,
1.313978,
1.313977,
1.313977,
-0.905494,
-0.980938,
-0.980938,
-0.905494,
-0.896148,
-0.896148,
-0.896148,
-0.896148,
-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 14:40:28.713903+00:00",
"license": null
} | 5 | [
"Co",
"Ge"
] | 2 | {
"Co": 4,
"Ge": 1
} | {
"Co": 4,
"Ge": 1
} | Co4Ge | AB4 | Co-Ge | 58.221927 | 8.795055 | 11.644385 | {
"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": [
[
8.1567304091,
0,
0
],
[
-0.3002941115,
2.5352071627,
0
],
[
-3.0184732808,
-0.2464421809,
2.8155095962
... | -32.025944 | [
[
-0.2721947,
0.28539167,
-0.32539103
],
[
-0.25768329,
-0.15703795,
0.09098268
],
[
0.32885558,
0.05023405,
0.11432492
],
[
0.12365803,
-0.21799549,
0.57708077
],
[
0.07736437,
0.03940773,
-0.45699735
]
] | [
30.72005007,
14.51739869,
-9.26482685,
1.44934858,
-6.39407786,
-23.86669351
] | matpes-20240214_1226010_7 | 0 | PBE | null | -4.916423 | [
0.5112902135,
0.3151816044,
0.3517664561,
0.6291546369,
0.4651717885
] | [
9.002829,
8.967544,
9.02036,
9.030537,
13.978732
] | [
1.332807,
1.566703,
1.465772,
1.447402,
-0.081041
] | {
"original_mp_id": "mp-1226010",
"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"
} | [
0.118415,
0.074214,
0.083592,
0.099719,
-0.37594
] | {
"partial_charges": [
-0.017684,
-0.009026,
-0.03085,
-0.034718,
0.092279
],
"bond_order_sums": [
3.688563,
3.662627,
3.880877,
3.730955,
4.271872
],
"spin_moments": [
1.321457,
1.557212,
1.462126,
1.442706,
-0.051856
],
"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 14:41:13.309665+00:00",
"license": null
} | 4 | [
"Ba",
"Ca",
"Li"
] | 3 | {
"Ba": 1,
"Li": 2,
"Ca": 1
} | {
"Ba": 1,
"Li": 2,
"Ca": 1
} | BaLi2Ca | ABC2 | Ba-Ca-Li | 1,925.075445 | 0.165001 | 481.268861 | {
"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": [
[
-12.61344627,
0,
-7.28237678
],
[
-12.22560882,
-0.0069837,
6.61062265
],
[
-8.27639253,
11.1630857,
-0... | -3.959345 | [
[
0,
0,
0
],
[
-0.01134207,
0,
-0.00654835
],
[
0.01134207,
0,
0.00654835
],
[
0,
0,
0
]
] | [
-0.2318348,
-0.05936417,
-0.11741836,
-0.00103608,
-0.09908756,
0.00059818
] | mp-1097520 | 0.3392 | PBE | 1.255383 | -0.494725 | [
0,
0.0130966958,
0.0130966958,
0
] | [
10.480857,
2.39408,
2.39408,
10.730983
] | [
0.000342,
0.000056,
0.000056,
-0.000453
] | {
"original_mp_id": "mp-1097520",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.210011,
-0.141457,
-0.141457,
0.072902
] | {
"partial_charges": [
0.29909,
-0.21699,
-0.21699,
0.134891
],
"bond_order_sums": [
1.118063,
1.205506,
1.205506,
1.296093
],
"spin_moments": [
-0.000241,
0.000168,
0.000168,
-0.000095
],
"dipoles": [
[
0,
0,
0
],
[
0.000... |
{
"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 14:41:47.417923+00:00",
"license": null
} | 20 | [
"Ce",
"Cr",
"Sb"
] | 3 | {
"Ce": 4,
"Cr": 4,
"Sb": 12
} | {
"Ce": 1,
"Cr": 1,
"Sb": 3
} | CeCrSb3 | ABC3 | Ce-Cr-Sb | 565.17327 | 6.550709 | 28.258663 | {
"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": [
[
5.0280819929,
0,
0
],
[
0.0390998186,
5.4285243741,
0
],
[
0.4828871324,
-2.8927241119,
20.7060600966
... | -111.473722 | [
[
0.21521149,
-0.03950433,
0.13642435
],
[
0.27173391,
0.26789174,
-0.54280024
],
[
0.10525076,
-0.39290014,
-0.25616415
],
[
-0.03460265,
0.15896975,
-0.19539701
],
[
0.23128324,
-0.04174193,
0.20580483
],
[
-0.46504017,
0.1583... | [
8.29388662,
11.5923016,
21.18607331,
11.0396026,
-5.32111506,
-12.45479859
] | matpes-20240214_1213967_5 | 0 | PBE | null | -3.339035 | [
0.2578530217,
0.663503883,
0.4806956566,
0.2542611184,
0.3123939082,
0.5404369671,
0.4138379785,
0.4166116499,
0.5652757205,
0.5606567754,
0.8617605382,
0.5301026327,
0.6281760992,
0.9068136913,
0.5073956249,
1.2324754253,
0.2881943582,
0.7275289158,
0.5909728846,
0.7794435326
... | [
10.579598,
10.684531,
10.677071,
10.719518,
11.470029,
11.576769,
11.55382,
11.443231,
5.75897,
5.548776,
5.850538,
5.698541,
5.655857,
5.531333,
5.66392,
5.397385,
5.456982,
5.622532,
5.534966,
5.575634
] | [
0.983697,
0.77166,
0.800242,
0.650929,
3.354985,
3.423916,
3.242895,
3.295482,
-0.064394,
0.013047,
-0.068507,
-0.016221,
-0.086931,
-0.046737,
-0.055508,
-0.082254,
-0.0531,
0.026855,
-0.08084,
-0.028718
] | {
"original_mp_id": "mp-1213967",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 83,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.375477,
0.362259,
0.374606,
0.38481,
0.343643,
0.320539,
0.296064,
0.330458,
-0.327349,
-0.151396,
-0.315495,
-0.176397,
-0.326051,
-0.193607,
-0.323812,
-0.214522,
-0.178045,
-0.164499,
-0.26824,
-0.148441
] | {
"partial_charges": [
1.10738,
0.983885,
1.09099,
1.062704,
0.461875,
0.254551,
0.232757,
0.424868,
-0.614091,
-0.426196,
-0.708604,
-0.557245,
-0.565672,
-0.381884,
-0.53855,
-0.228952,
-0.30298,
-0.472234,
-0.394744,
-0.427857
],
"... |
{
"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 14:40:44.441389+00:00",
"license": null
} | 4 | [
"Al",
"Co",
"Tc"
] | 3 | {
"Al": 2,
"Co": 1,
"Tc": 1
} | {
"Al": 2,
"Co": 1,
"Tc": 1
} | Al2CoTc | ABC2 | Al-Co-Tc | 112.044263 | 3.125564 | 28.011066 | {
"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": [
[
5.3529350841,
0,
0
],
[
-2.7281764685,
4.8612805235,
0
],
[
2.7134959123,
1.2747560535,
4.3057316962
... | -18.286842 | [
[
0.14722876,
0.21189122,
-2.16754847
],
[
0.06701305,
-1.0722079,
1.66652871
],
[
-0.26330436,
-0.48487735,
1.63124355
],
[
0.04906255,
1.34519403,
-1.13022378
]
] | [
-18.22664818,
28.99612395,
12.63123991,
0.1276372,
-9.69171734,
-41.83348256
] | matpes-20240214_1093958_6 | 0 | PBE | null | -3.196086 | [
2.1828514761,
1.9827855333,
1.7220309956,
1.757657505
] | [
2.04364,
2.165221,
9.940962,
13.850176
] | [
-0.021389,
-0.010505,
0.802921,
1.576478
] | {
"original_mp_id": "mp-1093958",
"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"
} | [
-0.193708,
-0.206951,
0.13225,
0.268409
] | {
"partial_charges": [
0.201515,
0.17564,
-0.243712,
-0.133442
],
"bond_order_sums": [
3.330306,
3.383725,
3.983665,
4.504106
],
"spin_moments": [
-0.019709,
-0.006674,
0.992773,
1.381116
],
"dipoles": [
[
-0.028631,
-0.051231,
-0.06782... |
{
"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 14:41:09.756593+00:00",
"license": null
} | 4 | [
"Cu",
"Nb",
"Re"
] | 3 | {
"Nb": 2,
"Cu": 1,
"Re": 1
} | {
"Nb": 2,
"Cu": 1,
"Re": 1
} | Nb2CuRe | ABC2 | Cu-Nb-Re | 73.562151 | 9.832148 | 18.390538 | {
"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": [
[
6.7205325029,
0,
0
],
[
0.5411052199,
3.8533420639,
0
],
[
-0.030031118,
0.9730626583,
2.8406201828
... | -32.086665 | [
[
-0.54330187,
-0.83973193,
0.6633113
],
[
-1.3776858,
-0.36069078,
0.60509529
],
[
1.41452498,
0.44467379,
-0.06843019
],
[
0.50646269,
0.75574891,
-1.1999764
]
] | [
84.3956632,
-27.79193509,
11.30633311,
-80.04067235,
-32.38236594,
45.21351711
] | matpes-20240214_1095726_11 | 0 | PBE | null | -5.536301 | [
1.2001285418,
1.5473384608,
1.4843511678,
1.5058566439
] | null | null | {
"original_mp_id": "mp-1095726",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 637,
"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 14:40:05.182515+00:00",
"license": null
} | 2 | [
"Si",
"Ti"
] | 2 | {
"Ti": 1,
"Si": 1
} | {
"Ti": 1,
"Si": 1
} | TiSi | AB | Si-Ti | 28.943963 | 4.357458 | 14.471981 | {
"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": [
[
2.6099557509,
0,
0
],
[
0.2625872391,
2.598735705,
0
],
[
-0.9529202508,
-0.1690785581,
4.2673939092
... | -13.788495 | [
[
-0.04465814,
-0.22517071,
-0.18412813
],
[
0.04465814,
0.22517071,
0.18412813
]
] | [
112.91507204,
105.58036005,
-9.52548273,
2.84237701,
90.78544219,
17.56281463
] | matpes-20240214_1065146_20 | 0 | PBE | null | -5.27867 | [
0.2942777028,
0.2942777028
] | [
9.201221,
4.798779
] | [
-0.000005,
0.000141
] | {
"original_mp_id": "mp-1065146",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 210,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.5688,
-0.5688
] | {
"partial_charges": [
0.407752,
-0.407752
],
"bond_order_sums": [
3.611093,
4.198779
],
"spin_moments": [
0.00004,
0.000096
],
"dipoles": [
[
-0.01505,
-0.010821,
0.009329
],
[
0.008066,
0.011551,
-0.062665
]
],
"rsquared_mom... |
{
"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 14:41:20.496393+00:00",
"license": null
} | 9 | [
"H",
"Os",
"Sr"
] | 3 | {
"Sr": 2,
"H": 6,
"Os": 1
} | {
"Sr": 2,
"H": 6,
"Os": 1
} | Sr2H6Os | AB2C6 | H-Os-Sr | 135.013438 | 4.56932 | 15.001493 | {
"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": [
[
5.7604681696,
0,
0
],
[
-1.3516233506,
14.5025548543,
0
],
[
0.1988096793,
-5.2456070378,
1.6161240735
... | -36.081726 | [
[
-0.97630762,
0.29383197,
0.71649462
],
[
-0.13829679,
0.96882918,
-1.26148227
],
[
0.34966803,
-0.31476182,
0.03035004
],
[
0.20869642,
0.52430754,
0.07870769
],
[
-0.10724924,
-0.13657974,
0.3103715
],
[
-0.10413902,
-0.38643... | [
22.98465271,
11.26006427,
15.88969502,
-22.25079254,
-37.78301082,
-15.40633861
] | matpes-20240214_1078677_2 | 0.3579 | PBE | null | -2.937673 | [
1.2461453912,
1.5965880808,
0.4714486817,
0.5697784593,
0.3556499583,
0.6254331234,
0.2901098275,
0.5867582426,
1.6389957166
] | [
8.675876,
8.635284,
1.499506,
1.370582,
1.367208,
1.423735,
1.406106,
1.428198,
14.193506
] | [
0.000001,
0.000008,
-0.000003,
-0.000002,
0,
0.000002,
-0.000005,
0,
-0.000032
] | {
"original_mp_id": "mp-1078677",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 367,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.336744,
0.323059,
-0.089019,
-0.066269,
-0.073019,
-0.074032,
-0.077437,
-0.083184,
-0.196843
] | {
"partial_charges": [
1.127183,
1.217783,
-0.30483,
-0.222261,
-0.151308,
-0.227302,
-0.246996,
-0.258666,
-0.933603
],
"bond_order_sums": [
1.669543,
1.616097,
1.289745,
1.345431,
1.269257,
1.308402,
1.368157,
1.420488,
7.007337
],
"spi... |
{
"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 14:41:33.840718+00:00",
"license": null
} | 24 | [
"Ca",
"O",
"Te"
] | 3 | {
"Ca": 4,
"Te": 4,
"O": 16
} | {
"Ca": 1,
"Te": 1,
"O": 4
} | CaTeO4 | ABC4 | Ca-O-Te | 332.547282 | 4.627389 | 13.856137 | {
"crystal_system": "Orthorhombic",
"symbol": "Pbcn",
"number": 60,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.99969311,
0,
0
],
[
0,
5.24117144,
0
],
[
0,
0,
12.69058637
]
],
"pbc": [
true,
... | -142.75257 | [
[
0,
0,
0.01059418
],
[
0,
0,
-0.01059418
],
[
0,
0,
-0.01059418
],
[
0,
0,
0.01059418
],
[
0,
0,
0.21180181
],
[
0,
0,
-0.21180181
],
[
0,
0,
-0.21180181
],
[
0,
0,
0.21180181
],
[
-0... | [
56.96195174,
57.74448446,
60.08126051,
0,
0,
0
] | mp-12221 | 2.6384 | PBE | -1.802569 | -4.802873 | [
0.01059418,
0.01059418,
0.01059418,
0.01059418,
0.21180181,
0.21180181,
0.21180181,
0.21180181,
0.7018676521,
0.7018676521,
0.7018676521,
0.7018676521,
0.7018676521,
0.7018676521,
0.7018676521,
0.7018676521,
0.619442558,
0.619442558,
0.619442558,
0.619442558,
0.619442558,
0... | [
8.368753,
8.368753,
8.368753,
8.368753,
2.922618,
2.922618,
2.922618,
2.922618,
7.199378,
7.199175,
7.199378,
7.199175,
7.199175,
7.199175,
7.199378,
7.199378,
7.155011,
7.155011,
7.155066,
7.155066,
7.155066,
7.155066,
7.155011,
7.155011
] | [
0.000004,
0.000004,
0.000004,
0.000004,
-0.000005,
-0.000005,
-0.000005,
-0.000005,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002,
0.000002
] | {
"original_mp_id": "mp-12221",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.865389,
0.865389,
0.865389,
0.86539,
1.108717,
1.108717,
1.108716,
1.108716,
-0.552864,
-0.552864,
-0.552864,
-0.552864,
-0.552864,
-0.552864,
-0.552864,
-0.552864,
-0.434189,
-0.434189,
-0.434189,
-0.434189,
-0.434189,
-0.434189,
-0.434189,
-0.434189
] | {
"partial_charges": [
1.469437,
1.469439,
1.469438,
1.469439,
1.962579,
1.962579,
1.962578,
1.962578,
-0.925456,
-0.925456,
-0.925456,
-0.925456,
-0.925456,
-0.925456,
-0.925456,
-0.925456,
-0.790552,
-0.790552,
-0.790552,
-0.790552,
... |
{
"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 14:40:35.536371+00:00",
"license": null
} | 4 | [
"N",
"Tc"
] | 2 | {
"Tc": 2,
"N": 2
} | {
"Tc": 1,
"N": 1
} | TcN | AB | N-Tc | 47.607302 | 7.81357 | 11.901826 | {
"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": [
[
2.8279673753,
0,
0
],
[
0.5444090628,
3.0907156065,
0
],
[
-0.4392358734,
-2.1399115399,
5.4467837131
... | -34.734454 | [
[
0.98843046,
0.72514382,
2.70846128
],
[
-2.31503219,
-0.66040404,
-2.90182724
],
[
0.55349118,
1.28264675,
-0.11372103
],
[
0.77311055,
-1.34738652,
0.30708699
]
] | [
148.06002981,
325.76371578,
135.52947481,
154.88879832,
70.20232038,
-42.59680509
] | matpes-20240214_999117_16 | 0 | PBE | null | -5.419387 | [
2.972976764,
3.7704255552,
1.401594679,
1.583493851
] | [
11.94377,
11.958965,
6.036116,
6.061149
] | [
0.000229,
0.000318,
0.000066,
0.00007
] | {
"original_mp_id": "mp-999117",
"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"
} | [
0.787482,
0.760542,
-0.776941,
-0.771082
] | {
"partial_charges": [
0.646036,
0.623692,
-0.634443,
-0.635285
],
"bond_order_sums": [
5.01272,
4.930373,
3.242906,
3.210466
],
"spin_moments": [
0.000271,
0.000347,
0.000025,
0.00004
],
"dipoles": [
[
-0.055073,
0.010603,
0.2977
]... |
{
"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 14:41:48.472043+00:00",
"license": null
} | 12 | [
"Br",
"N",
"O"
] | 3 | {
"Br": 4,
"N": 4,
"O": 4
} | {
"Br": 1,
"N": 1,
"O": 1
} | BrNO | ABC | Br-N-O | 266.393494 | 2.740458 | 22.199458 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.261619,
0,
0
],
[
0,
6.492868,
0
],
[
0,
-1.982942,
6.5524
]
],
"pbc": [
true,
... | -58.475384 | [
[
-0.00782357,
0.03951919,
0.03941911
],
[
-0.00782357,
-0.03951919,
-0.03941911
],
[
0.00782357,
-0.03951919,
-0.03941911
],
[
0.00782357,
0.03951919,
0.03941911
],
[
-0.0686241,
0.01800489,
-0.056056
],
[
-0.0686241,
-0.018004... | [
13.00120598,
6.08593362,
10.27854823,
0.57960203,
0,
0
] | mp-1102937 | 1.3154 | PBE | 0.104961 | -3.239836 | [
0.056363471,
0.056363471,
0.056363471,
0.056363471,
0.0904196787,
0.0904196787,
0.0904196787,
0.0904196787,
0.088884735,
0.088884735,
0.088884735,
0.088884735
] | [
7.197419,
7.197419,
7.197453,
7.197453,
4.35964,
4.35964,
4.35964,
4.35964,
6.442925,
6.442925,
6.442922,
6.442922
] | [
-0.000002,
-0.000002,
-0.000002,
-0.000002,
0.000004,
0.000004,
0.000004,
0.000004,
-0.000002,
-0.000002,
-0.000002,
-0.000002
] | {
"original_mp_id": "mp-1102937",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.141204,
-0.141206,
-0.141205,
-0.141207,
0.04556,
0.04556,
0.04556,
0.04556,
0.095645,
0.095645,
0.095645,
0.095645
] | {
"partial_charges": [
-0.265356,
-0.265358,
-0.265358,
-0.265359,
0.207153,
0.207153,
0.207153,
0.207153,
0.058205,
0.058205,
0.058205,
0.058205
],
"bond_order_sums": [
1.196142,
1.196142,
1.196142,
1.196142,
2.854889,
2.854889,
2.854889... |
{
"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 14:40:29.575967+00:00",
"license": null
} | 3 | [
"N",
"W"
] | 2 | {
"W": 1,
"N": 2
} | {
"W": 1,
"N": 2
} | WN2 | AB2 | N-W | 32.577454 | 10.798598 | 10.859151 | {
"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": [
[
4.7171619085,
0,
0
],
[
-0.7685304481,
3.2582599985,
0
],
[
-1.8420591932,
0.7606052293,
2.1195839628
... | -27.532032 | [
[
-0.0382797,
-0.48777756,
-2.25727766
],
[
-0.50883697,
0.03147163,
1.12655711
],
[
0.54711668,
0.45630594,
1.13072055
]
] | [
-10.16714951,
-9.90972661,
-88.04158661,
-106.99949865,
-13.64854982,
-132.43322274
] | matpes-20240214_999549_87 | 0 | PBE | null | -5.569969 | [
2.3096958063,
1.2365421334,
1.3364433151
] | [
12.392668,
5.773715,
5.833617
] | [
-0.000015,
-0.000028,
-0.000029
] | {
"original_mp_id": "mp-999549",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 608,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.221494,
-0.575466,
-0.646029
] | {
"partial_charges": [
0.88744,
-0.420528,
-0.466913
],
"bond_order_sums": [
4.805054,
3.505013,
3.798557
],
"spin_moments": [
-0.000084,
0.000003,
0.000009
],
"dipoles": [
[
0.022334,
-0.110398,
0.118608
],
[
0.091334,
0.142949... |
{
"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 14:41:18.211802+00:00",
"license": null
} | 5 | [
"Mn",
"N",
"Ni"
] | 3 | {
"Mn": 2,
"Ni": 1,
"N": 2
} | {
"Mn": 2,
"Ni": 1,
"N": 2
} | Mn2NiN2 | AB2C2 | Mn-N-Ni | 49.855514 | 6.547592 | 9.971103 | {
"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": [
[
3.0480640274,
0,
0
],
[
-0.8831782244,
2.6574231899,
0
],
[
0.6855589186,
-1.7394300772,
6.1550048
... | -39.992902 | [
[
0.27268218,
0.26489897,
0.80250764
],
[
0.07757368,
1.51534506,
-0.16782204
],
[
-0.40488979,
-0.09068937,
-0.51138154
],
[
0.42792846,
-1.22428847,
0.04015248
],
[
-0.37329454,
-0.46526619,
-0.16345654
]
] | [
-42.95077619,
112.37324728,
35.10620361,
6.60368276,
-7.95692004,
-24.05336604
] | matpes-20240214_1245477_4 | 0 | PBE | null | -4.633162 | [
0.8880008715,
1.5265819873,
0.658537306,
1.2975427724,
0.618497762
] | [
11.907314,
12.100862,
15.561099,
6.290546,
6.140179
] | [
1.908865,
1.329609,
0.001641,
-0.042093,
-0.06232
] | {
"original_mp_id": "mp-1245477",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 48,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.629695,
0.636913,
0.440942,
-0.98941,
-0.718139
] | {
"partial_charges": [
0.640695,
0.574519,
0.280666,
-0.79528,
-0.700601
],
"bond_order_sums": [
3.88761,
4.103296,
3.138236,
4.002758,
3.273521
],
"spin_moments": [
1.900348,
1.321138,
0.004281,
-0.034847,
-0.055216
],
"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 14:40:48.361338+00:00",
"license": null
} | 7 | [
"B",
"Pu"
] | 2 | {
"Pu": 1,
"B": 6
} | {
"Pu": 1,
"B": 6
} | PuB6 | AB6 | B-Pu | 63.880538 | 8.0288 | 9.125791 | {
"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": [
[
3.5063375059,
0,
0
],
[
0.1248451737,
4.4351483727,
0
],
[
-1.7059097208,
-0.7173490272,
4.1077754381
... | -49.548901 | [
[
-0.14498004,
0.34878939,
-1.84576673
],
[
-0.30778089,
-0.54790628,
0.04767024
],
[
-0.31585161,
0.65584323,
0.6550975
],
[
0.44316861,
-0.29618643,
-0.20815563
],
[
-0.13969342,
-1.11629508,
-0.69843882
],
[
0.57277236,
0.341... | [
-133.02996127,
372.71017667,
266.51164903,
95.13657548,
3.57634259,
-20.73301912
] | matpes-20240214_505534_74 | 0 | PBE | null | -5.344204 | [
1.8840191273,
0.6302402873,
0.979308591,
0.5722356023,
1.3241773833,
1.5071964192,
0.9357975295
] | [
14.854259,
3.179321,
3.276444,
3.227935,
3.230863,
3.081251,
3.149928
] | [
4.726844,
0.006132,
0.025594,
0.043148,
0.03376,
0.009453,
0.036332
] | {
"original_mp_id": "mp-505534",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 985,
"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 14:40:57.769276+00:00",
"license": null
} | 4 | [
"Al",
"Np"
] | 2 | {
"Np": 3,
"Al": 1
} | {
"Np": 3,
"Al": 1
} | Np3Al | AB3 | Al-Np | 79.027348 | 15.506622 | 19.756837 | {
"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": [
[
3.1856291594,
0,
0
],
[
0.6329563528,
2.4846525627,
0
],
[
0.3706780424,
0.4674517567,
9.9842746447
... | -40.154198 | [
[
-0.19756351,
0.3676613,
-0.16986645
],
[
0.97205935,
-0.17454229,
-2.26278805
],
[
-0.74214197,
-0.20315313,
2.4302638
],
[
-0.03235387,
0.01003412,
0.00239071
]
] | [
-37.65787991,
133.33094175,
25.43254127,
10.49318799,
-40.67732411,
49.75768266
] | matpes-20240214_31434_18 | 0 | PBE | null | -4.507316 | [
0.4506226613,
2.4689216574,
2.5491622223,
0.0339583857
] | [
14.933683,
14.987036,
14.940301,
3.138981
] | [
2.202873,
-0.398133,
2.136598,
0.010663
] | {
"original_mp_id": "mp-31434",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 477,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.121025,
-0.042175,
0.115889,
-0.194739
] | {
"partial_charges": [
0.014425,
0.001069,
0.022088,
-0.037582
],
"bond_order_sums": [
6.777757,
7.712544,
6.890583,
3.060797
],
"spin_moments": [
2.214792,
-0.421273,
2.155821,
0.002661
],
"dipoles": [
[
-0.042967,
0.02563,
-0.137469
... |
{
"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 14:40:44.078880+00:00",
"license": null
} | 4 | [
"V",
"Yb"
] | 2 | {
"Yb": 3,
"V": 1
} | {
"Yb": 3,
"V": 1
} | Yb3V | AB3 | V-Yb | 122.950884 | 7.699086 | 30.737721 | {
"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": [
[
5.581474,
0,
0
],
[
2.790737,
4.833698,
0
],
[
2.790737,
1.611233,
4.557254
]
],
"pbc": [... | -18.107526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-53.13733775,
-53.13733171,
-53.13732755,
-0.00000389,
0,
0
] | matpes-20240214_979942_0 | 0 | PBE | null | -2.243494 | [
0,
0,
0,
0
] | [
23.49355,
23.493528,
23.744082,
12.268843
] | [
-0.026388,
-0.026387,
-0.078885,
3.400943
] | {
"original_mp_id": "mp-979942",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.019245,
-0.019163,
-0.007436,
0.045844
] | {
"partial_charges": [
0.199784,
0.199869,
0.189301,
-0.588954
],
"bond_order_sums": [
2.524998,
2.524973,
2.478402,
2.583021
],
"spin_moments": [
-0.030926,
-0.030927,
-0.03562,
3.366754
],
"dipoles": [
[
0.00006,
-0.000023,
-0.000132
... |
{
"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 14:40:07.238373+00:00",
"license": null
} | 3 | [
"C",
"Mo"
] | 2 | {
"Mo": 2,
"C": 1
} | {
"Mo": 2,
"C": 1
} | Mo2C | AB2 | C-Mo | 37.792904 | 8.95852 | 12.597635 | {
"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": [
[
2.9768414332,
0,
0
],
[
1.760234593,
2.6583857346,
0
],
[
-0.2987861579,
-0.3643900812,
4.7756948442
... | -30.910539 | [
[
-0.09118748,
0.49342365,
0.01357849
],
[
0.24444704,
0.19072668,
0.64065726
],
[
-0.15325957,
-0.68415032,
-0.65423575
]
] | [
79.61844871,
-40.70760189,
-32.39549877,
81.97880481,
46.00816012,
-150.25843727
] | matpes-20240214_571589_0 | 0 | PBE | null | -6.814485 | [
0.5019625786,
0.7117392406,
0.9589445097
] | null | null | {
"original_mp_id": "mp-571589",
"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"
} | 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 14:40:47.038505+00:00",
"license": null
} | 3 | [
"Ce",
"Li",
"Sn"
] | 3 | {
"Li": 1,
"Ce": 1,
"Sn": 1
} | {
"Li": 1,
"Ce": 1,
"Sn": 1
} | LiCeSn | ABC | Ce-Li-Sn | 80.491664 | 5.48276 | 26.830555 | {
"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": [
[
5.5255235973,
0,
0
],
[
0.4654165823,
5.0899915305,
0
],
[
0.6739010577,
-0.5050021603,
2.8619392477
... | -11.17486 | [
[
0.00896723,
-0.1114114,
-0.50731934
],
[
0.27405731,
0.09201797,
0.29460299
],
[
-0.28302454,
0.01939343,
0.21271635
]
] | [
16.60536041,
-12.37531623,
36.78202703,
-35.78931956,
30.39059184,
82.52302745
] | matpes-20240214_11830_10 | 0 | PBE | null | -2.920483 | [
0.5194861153,
0.4127537252,
0.354580373
] | [
2.197979,
11.617719,
15.184302
] | [
0.024169,
1.769358,
0.011185
] | {
"original_mp_id": "mp-11830",
"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"
} | [
0.104737,
0.13819,
-0.242927
] | {
"partial_charges": [
0.471534,
0.253237,
-0.724771
],
"bond_order_sums": [
0.984432,
3.767259,
3.81452
],
"spin_moments": [
0.022808,
1.818721,
-0.036817
],
"dipoles": [
[
0.044312,
0.011241,
0.014161
],
[
-0.237243,
-0.198438... |
{
"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 14:41:40.828258+00:00",
"license": null
} | 4 | [
"Al",
"Pa",
"Tc"
] | 3 | {
"Pa": 1,
"Al": 1,
"Tc": 2
} | {
"Pa": 1,
"Al": 1,
"Tc": 2
} | PaAlTc2 | ABC2 | Al-Pa-Tc | 68.103644 | 11.070093 | 17.025911 | {
"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,
3.24125688,
3.24125688
],
[
3.24125688,
0,
3.24125688
],
[
3.24125688,
3.24125688,
0
]
],
... | -35.217035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
23.34518922,
23.34518922,
23.34518922,
0,
0,
0
] | mp-865148 | 0 | PBE | -0.344228 | -6.54053 | [
0,
0,
0,
0
] | [
12.20736,
1.804661,
13.995179,
13.992801
] | [
0.00001,
0,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-865148",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.408695,
-0.637767,
0.114542,
0.11453
] | {
"partial_charges": [
0.977319,
0.621721,
-0.799474,
-0.799567
],
"bond_order_sums": [
5.855937,
2.956218,
5.020851,
5.02094
],
"spin_moments": [
0.000011,
0,
-0.000004,
-0.000004
],
"dipoles": [
[
0.000006,
0.000006,
0.000006
],
... |
{
"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 14:41:14.285084+00:00",
"license": null
} | 4 | [
"Fe",
"Se",
"Tl"
] | 3 | {
"Tl": 1,
"Fe": 1,
"Se": 2
} | {
"Tl": 1,
"Fe": 1,
"Se": 2
} | TlFeSe2 | ABC2 | Fe-Se-Tl | 131.227825 | 5.291192 | 32.806956 | {
"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": [
[
6.7332561275,
0,
0
],
[
0.4957352767,
6.455043075,
0
],
[
-1.1689978539,
-2.7184926579,
3.0192679134
... | -16.942658 | [
[
-0.00482607,
0.0347786,
0.12338696
],
[
0.12277739,
0.4675641,
-0.83013155
],
[
0.780439,
-0.61748266,
0.44639805
],
[
-0.89839031,
0.11513996,
0.26034655
]
] | [
8.5920742,
-26.29452935,
-42.9971457,
29.13332243,
14.11099281,
-16.10729861
] | matpes-20240214_998918_9 | 0 | PBE | null | -2.972626 | [
0.128285556,
0.9606294111,
1.0907066916,
0.9424132244
] | [
12.488302,
13.341903,
6.575392,
6.594403
] | [
-0.040811,
2.682729,
-0.011531,
-0.048743
] | {
"original_mp_id": "mp-998918",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 401,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.203846,
0.223522,
-0.213118,
-0.21425
] | {
"partial_charges": [
0.428469,
0.343299,
-0.372216,
-0.399551
],
"bond_order_sums": [
1.451946,
2.912021,
2.758269,
2.718825
],
"spin_moments": [
-0.031624,
2.67084,
-0.011773,
-0.045798
],
"dipoles": [
[
0.018336,
0.000293,
-0.030038... |
{
"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 14:41:16.184993+00:00",
"license": null
} | 4 | [
"La",
"Np"
] | 2 | {
"La": 1,
"Np": 3
} | {
"La": 1,
"Np": 3
} | LaNp3 | AB3 | La-Np | 111.898862 | 12.612293 | 27.974715 | {
"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": [
[
3.2953934076,
0,
0
],
[
0.2879087058,
8.1436515903,
0
],
[
-0.7248167082,
-1.5445674337,
4.1696462803
... | -39.739975 | [
[
0.00169167,
-0.143342,
-0.09869914
],
[
0.37444587,
0.37931489,
0.41744696
],
[
0.05249247,
0.14664676,
-0.77615622
],
[
-0.42863001,
-0.38261964,
0.45740841
]
] | [
-17.30067189,
-6.11426989,
-30.85736466,
8.96099563,
-14.50252968,
-5.76277685
] | matpes-20240214_981435_4 | 0 | PBE | null | -4.300956 | [
0.1740439914,
0.6770165875,
0.791630728,
0.7344003867
] | [
10.579324,
15.049565,
15.275519,
15.095592
] | [
0.024079,
0.825929,
1.208714,
1.665681
] | {
"original_mp_id": "mp-981435",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 135,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.112144,
0.002718,
-0.058713,
-0.056149
] | {
"partial_charges": [
0.166637,
0.011288,
-0.139939,
-0.037986
],
"bond_order_sums": [
3.742458,
6.83429,
6.921404,
7.03958
],
"spin_moments": [
0.005857,
0.834963,
1.202713,
1.680869
],
"dipoles": [
[
0.002754,
-0.097686,
-0.019752
... |
{
"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 14:41:40.888130+00:00",
"license": null
} | 30 | [
"Br",
"Nb",
"Se"
] | 3 | {
"Nb": 6,
"Se": 10,
"Br": 14
} | {
"Nb": 3,
"Se": 5,
"Br": 7
} | Nb3Se5Br7 | A3B5C7 | Br-Nb-Se | 878.493874 | 4.660683 | 29.283129 | {
"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": [
[
13.18251145,
0,
0
],
[
0,
8.11002611,
-0.15073471
],
[
0,
2.67841139,
8.16731384
]
],
"pb... | -141.942144 | [
[
-0.27455216,
0.02364163,
-0.09478245
],
[
0.27455216,
-0.02364163,
0.09478245
],
[
-0.27455216,
-0.02364163,
0.09478245
],
[
0.27455216,
0.02364163,
-0.09478245
],
[
0,
0.0209288,
0.30415468
],
[
0,
-0.0209288,
-0.30415468... | [
7.4772694,
8.78241667,
12.86357641,
0.82860579,
0,
0
] | mp-1210250 | 0.9318 | PBE | -0.778273 | -3.857413 | [
0.2914129854,
0.2914129854,
0.2914129854,
0.2914129854,
0.3048738822,
0.3048738822,
0.2771848126,
0.2771848126,
0.345024507,
0.345024507,
0.345024507,
0.345024507,
0.3487274239,
0.3487274239,
0.3487274239,
0.3487274239,
0.0566278366,
0.0566278366,
0.0566278366,
0.0566278366,
... | [
9.529515,
9.528543,
9.529515,
9.528543,
9.281402,
9.281402,
6.423843,
6.423843,
6.200905,
6.200903,
6.200903,
6.200905,
6.23689,
6.23689,
6.23689,
6.23689,
7.492562,
7.492559,
7.492562,
7.492559,
7.442264,
7.442296,
7.442264,
7.442296,
7.520787,
7.520787,
7.496325... | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000002,
0.000002,
-0.000002,
-0.000002,
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-1210250",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.608635,
0.608635,
0.608635,
0.608635,
0.747497,
0.747497,
-0.278389,
-0.278389,
-0.09684,
-0.096839,
-0.09684,
-0.096839,
-0.10241,
-0.10241,
-0.10241,
-0.10241,
-0.181226,
-0.181225,
-0.181226,
-0.181226,
-0.201064,
-0.201064,
-0.201065,
-0.201065,
-0.163484,
-0.... | {
"partial_charges": [
0.704631,
0.70463,
0.704631,
0.70463,
1.127785,
1.127785,
-0.331856,
-0.331856,
-0.080703,
-0.080702,
-0.080703,
-0.080702,
-0.04959,
-0.04959,
-0.04959,
-0.04959,
-0.294817,
-0.294816,
-0.294817,
-0.294817,
-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 14:40:26.125224+00:00",
"license": null
} | 4 | [
"Rb",
"Y"
] | 2 | {
"Rb": 3,
"Y": 1
} | {
"Rb": 3,
"Y": 1
} | Rb3Y | AB3 | Rb-Y | 431.285969 | 1.329511 | 107.821492 | {
"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": [
[
8.5953897054,
0,
0
],
[
0.7088721587,
20.3329087673,
0
],
[
-4.7689706191,
5.0147629622,
2.4677448007
... | -5.746808 | [
[
-0.18465017,
-0.14216282,
0.22631335
],
[
0.0943874,
-0.03524322,
0.12156176
],
[
0.00144267,
0.02507545,
-0.20997867
],
[
0.0888201,
0.15233059,
-0.13789644
]
] | [
2.01511203,
-3.09475056,
-0.9877597,
-1.28186972,
0.33160382,
1.53245037
] | matpes-20240214_1186883_8 | 0 | PBE | null | -0.751048 | [
0.3248440935,
0.1578870714,
0.2114755337,
0.2238505014
] | [
8.70785,
8.656011,
8.584931,
12.051209
] | [
0.137635,
0.062577,
0.100002,
1.535559
] | {
"original_mp_id": "mp-1186883",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 47,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.077337,
0.04429,
-0.003582,
-0.118045
] | {
"partial_charges": [
0.238041,
0.014421,
0.141161,
-0.393623
],
"bond_order_sums": [
1.205589,
1.057901,
1.072739,
1.690602
],
"spin_moments": [
0.186572,
0.108021,
0.169557,
1.368071
],
"dipoles": [
[
0.056098,
0.244632,
0.018335
... |
{
"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 14:42:20.429206+00:00",
"license": null
} | 36 | [
"C",
"Co",
"N"
] | 3 | {
"Co": 16,
"C": 4,
"N": 16
} | {
"Co": 4,
"C": 1,
"N": 4
} | Co4CN4 | AB4C4 | C-Co-N | 306.479294 | 6.583445 | 8.513314 | {
"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": [
[
9.675526,
0,
0
],
[
0,
2.763239,
0
],
[
0,
0,
11.463259
]
],
"pbc": [
true,
t... | -270.629265 | [
[
0.03075379,
0,
0.00668439
],
[
0.03075379,
0,
-0.00668439
],
[
-0.03075379,
0,
-0.00668439
],
[
-0.03075379,
0,
0.00668439
],
[
-0.0216903,
0,
-0.01079188
],
[
-0.0216903,
0,
0.01079188
],
[
0.0216903,
0,
0... | [
-6.30244927,
-12.21995066,
-8.89328181,
0,
0,
0
] | mp-1246094 | 0 | PBE | 0.339811 | -5.247521 | [
0.0314718393,
0.0314718393,
0.0314718393,
0.0314718393,
0.0242267164,
0.0242267164,
0.0242267164,
0.0242267164,
0.0511814226,
0.0511814226,
0.0511814226,
0.0511814226,
0.0795764179,
0.0795764179,
0.0795764179,
0.0795764179,
0.1109581766,
0.1109581766,
0.1109581766,
0.1109581766... | [
8.191399,
8.191399,
8.191399,
8.191399,
8.068507,
8.068507,
8.068487,
8.068487,
8.097393,
8.097393,
8.097393,
8.097393,
8.195398,
8.195398,
8.195398,
8.195398,
3.082298,
3.082298,
3.082298,
3.082298,
6.031078,
6.031078,
6.031078,
6.031078,
6.06208,
6.06208,
6.0620... | [
-0.007429,
-0.007429,
-0.007429,
-0.007429,
0.00594,
0.00594,
0.005939,
0.005939,
0.000598,
0.000598,
0.000598,
0.000598,
0.00714,
0.00714,
0.00714,
0.00714,
0.000327,
0.000327,
0.000327,
0.000327,
0.000042,
0.000042,
0.000042,
0.000042,
0.00058,
0.00058,
0.00058,... | {
"original_mp_id": "mp-1246094",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.604658,
0.604658,
0.604658,
0.604658,
0.67255,
0.67255,
0.67255,
0.67255,
0.598417,
0.598417,
0.598417,
0.598417,
0.580835,
0.580835,
0.580835,
0.580835,
0.098207,
0.098207,
0.098207,
0.098207,
-0.754331,
-0.754331,
-0.754331,
-0.754331,
-0.737447,
-0.737447,
-0... | {
"partial_charges": [
0.529824,
0.529824,
0.529824,
0.529824,
0.71534,
0.71534,
0.715341,
0.715341,
0.597234,
0.597234,
0.597234,
0.597234,
0.526443,
0.526443,
0.526443,
0.526443,
0.211154,
0.211154,
0.211154,
0.211154,
-0.764698,
... |
{
"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 14:41:34.862396+00:00",
"license": null
} | 10 | [
"Cl",
"Li",
"O",
"Pu",
"Rb"
] | 5 | {
"Rb": 2,
"Li": 1,
"Pu": 1,
"Cl": 4,
"O": 2
} | {
"Rb": 2,
"Li": 1,
"Pu": 1,
"Cl": 4,
"O": 2
} | Rb2LiPu(Cl2O)2 | ABC2D2E4 | Cl-Li-O-Pu-Rb | 273.159308 | 3.621192 | 27.315931 | {
"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": [
[
0.816225,
0,
6.077848
],
[
-5.975617,
3.792831,
-0.378501
],
[
-5.975617,
-3.792831,
-0.378501
]
... | -56.375068 | [
[
0.04200266,
0,
0.00535535
],
[
-0.00230889,
0,
-0.02105084
],
[
0.02877311,
0,
0.11168096
],
[
-0.0094163,
0,
-0.01866501
],
[
-0.00322381,
-0.03869457,
0.02577911
],
[
-0.00322381,
0.03869457,
0.02577911
],
[
-0.0... | [
-0.98024012,
-0.95311194,
-2.28227,
0,
-0.09210124,
0
] | mp-1232995 | 0.6849 | PBE | -2.135576 | -4.123443 | [
0.0423426879,
0.0211770828,
0.1153279181,
0.0209057242,
0.0466071369,
0.0466071369,
0.0174558608,
0.0174558608,
0.0671289467,
0.0586036288
] | [
8.121592,
8.116584,
2.101052,
13.749252,
7.781583,
7.779458,
7.738855,
7.74432,
6.851605,
7.015699
] | [
0.000702,
0.000442,
-0.00084,
3.241552,
0.004474,
0.004483,
-0.000772,
-0.000801,
-0.139768,
-0.109473
] | {
"original_mp_id": "mp-1232995",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.548557,
0.567748,
0.342423,
1.460526,
-0.323312,
-0.323313,
-0.333209,
-0.333211,
-0.772424,
-0.833786
] | {
"partial_charges": [
0.872397,
0.880098,
0.824303,
1.93424,
-0.734371,
-0.734371,
-0.704403,
-0.704405,
-0.730884,
-0.902604
],
"bond_order_sums": [
0.615697,
0.599374,
0.476063,
4.673218,
1.039118,
1.039118,
1.080319,
1.08032,
1.880483... |
{
"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 14:42:46.458437+00:00",
"license": null
} | 36 | [
"Mo",
"Nd",
"O"
] | 3 | {
"Nd": 8,
"Mo": 4,
"O": 24
} | {
"Nd": 2,
"Mo": 1,
"O": 6
} | Nd2MoO6 | AB2C6 | Mo-Nd-O | 526.966586 | 6.055464 | 14.637961 | {
"crystal_system": "Tetragonal",
"symbol": "I4_1/acd",
"number": 142,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.869023,
2.869023,
16.004976
],
[
2.869023,
-2.869023,
16.004976
],
[
2.869023,
2.869023,
-16.004976
... | -311.355424 | [
[
0,
0,
-0.03127493
],
[
0,
0,
-0.03127493
],
[
0,
0,
0.03127493
],
[
0,
0,
0.03127493
],
[
0,
0,
0.03127493
],
[
0,
0,
0.03127493
],
[
0,
0,
-0.03127493
],
[
0,
0,
-0.03127493
],
[
0,... | [
-51.95932334,
-51.95932334,
-53.09479335,
0,
0,
0
] | mp-18494 | 0.0498 | PBE | -2.699842 | -6.29748 | [
0.03127493,
0.03127493,
0.03127493,
0.03127493,
0.03127493,
0.03127493,
0.03127493,
0.03127493,
0,
0,
0,
0,
0.03976213,
0.03976213,
0.03976213,
0.03976213,
0.03976213,
0.03976213,
0.03976213,
0.03976213,
0.6740814142,
0.6740814142,
0.6740814142,
0.6740814142,
0.674081... | [
11.933506,
11.933458,
11.933458,
11.933506,
11.933506,
11.933458,
11.933458,
11.933506,
9.449496,
9.449496,
9.449496,
9.449496,
7.253502,
7.253502,
7.253315,
7.253315,
7.253502,
7.253502,
7.253315,
7.253315,
7.044641,
7.043291,
7.044461,
7.044412,
7.043291,
7.044412... | [
1.019196,
1.019199,
1.019199,
1.019196,
1.019196,
1.019199,
1.019199,
1.019196,
0.01157,
0.01157,
0.01157,
0.01157,
-0.028048,
-0.028048,
-0.028052,
-0.028052,
-0.028048,
-0.028048,
-0.028052,
-0.028052,
0.001467,
0.001455,
0.001467,
0.001444,
0.001455,
0.001444,
... | {
"original_mp_id": "mp-18494",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.297759,
1.297723,
1.297722,
1.297758,
1.297759,
1.297723,
1.297723,
1.297758,
1.574851,
1.574851,
1.574851,
1.574851,
-0.907249,
-0.907249,
-0.907249,
-0.907249,
-0.907249,
-0.907249,
-0.907249,
-0.907249,
-0.58969,
-0.589689,
-0.58969,
-0.588237,
-0.589689,
-0.58... | {
"partial_charges": [
2.041243,
2.041251,
2.04125,
2.041242,
2.041243,
2.041251,
2.04125,
2.041242,
2.261045,
2.261045,
2.261045,
2.261045,
-1.243178,
-1.243178,
-1.243187,
-1.243187,
-1.243178,
-1.243178,
-1.243187,
-1.243187,
-0.96... |
{
"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 14:40:24.606676+00:00",
"license": null
} | 4 | [
"As",
"Cr",
"Se"
] | 3 | {
"Cr": 2,
"As": 1,
"Se": 1
} | {
"Cr": 2,
"As": 1,
"Se": 1
} | Cr2AsSe | ABC2 | As-Cr-Se | 69.147235 | 6.192721 | 17.286809 | {
"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": [
[
3.3765561573,
0,
0
],
[
-0.7990899381,
3.3278277586,
0
],
[
-1.2254786891,
-0.4607317564,
6.1537521623
... | -26.33713 | [
[
-1.10871227,
-0.80441951,
0.12235326
],
[
-1.05031224,
-0.00209324,
0.06734994
],
[
0.93326002,
0.08076642,
-0.08246771
],
[
1.22576448,
0.72574634,
-0.10723549
]
] | [
76.33320616,
120.5697721,
134.49208345,
-110.71825301,
-9.25731798,
75.23568046
] | matpes-20240214_676270_0 | 0 | PBE | null | -3.239974 | [
1.3752468745,
1.0524714711,
0.9403714174,
1.42853273
] | [
11.154369,
11.132227,
5.835286,
6.878118
] | [
3.359818,
3.536554,
-0.071677,
0.111111
] | {
"original_mp_id": "mp-676270",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1000,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.460978,
0.440519,
-0.533218,
-0.368279
] | {
"partial_charges": [
0.830488,
0.805428,
-0.893041,
-0.742874
],
"bond_order_sums": [
2.955698,
2.957028,
4.076922,
3.559812
],
"spin_moments": [
3.341062,
3.519271,
-0.042925,
0.118399
],
"dipoles": [
[
-0.018924,
-0.011697,
0.010812... |
{
"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 14:40:22.219762+00:00",
"license": null
} | 4 | [
"S",
"W"
] | 2 | {
"W": 2,
"S": 2
} | {
"W": 1,
"S": 1
} | WS | AB | S-W | 68.169961 | 10.518377 | 17.04249 | {
"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": [
[
3.16809489,
0,
0
],
[
-0.6367269301,
2.6579919057,
0
],
[
1.7001032472,
-1.44335864,
8.095454027
... | -31.619763 | [
[
-0.64659991,
-0.18897509,
-1.95348354
],
[
-0.20957091,
-0.31900704,
0.73297455
],
[
0.41191026,
0.99527561,
0.89134088
],
[
0.44426056,
-0.48729348,
0.32916811
]
] | [
-87.71791065,
193.23330085,
31.63593077,
24.45468752,
-9.84662985,
-135.53761283
] | matpes-20240214_1004526_31 | 0 | PBE | null | -5.173977 | [
2.0663738697,
0.8264001143,
1.3981173651,
0.7370034094
] | [
12.999185,
13.403529,
6.881384,
6.715901
] | [
-0.000295,
0.001592,
0.000247,
0.000142
] | {
"original_mp_id": "mp-1004526",
"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"
} | [
0.602209,
0.369548,
-0.568808,
-0.402948
] | {
"partial_charges": [
0.429703,
0.207616,
-0.331658,
-0.305662
],
"bond_order_sums": [
5.324433,
4.916881,
4.63123,
3.47068
],
"spin_moments": [
-0.000357,
0.0017,
0.000173,
0.000171
],
"dipoles": [
[
0.035003,
-0.036182,
0.013602
... |
{
"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 14:41:20.610297+00:00",
"license": null
} | 9 | [
"La",
"O",
"Te",
"Ti"
] | 4 | {
"La": 1,
"Ti": 1,
"Te": 1,
"O": 6
} | {
"La": 1,
"Ti": 1,
"Te": 1,
"O": 6
} | LaTiTeO6 | ABCD6 | La-O-Te-Ti | 154.623307 | 4.407056 | 17.180367 | {
"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": [
[
8.9240946308,
0,
0
],
[
-2.6583822737,
2.9298249335,
0
],
[
-4.112446175,
0.7335334472,
5.9138338731
... | -64.317557 | [
[
0.10598783,
-0.84634957,
0.52594096
],
[
3.12270286,
1.09980484,
1.26079346
],
[
-0.39635788,
-1.11236468,
-0.5065038
],
[
0.29538894,
1.06364411,
-0.84391893
],
[
-0.90943489,
-0.55177561,
2.0801395
],
[
-2.35156585,
-1.09842... | [
31.33424609,
40.97893345,
38.77373605,
-2.72956814,
14.0951884,
2.28334623
] | matpes-20240214_1211288_26 | 0 | PBE | null | -5.705059 | [
1.0020753006,
3.5426605802,
1.284912779,
1.3895296251,
2.336345112,
2.9456822247,
1.9048012539,
1.0276715266,
0.8246856664
] | [
8.838983,
7.889075,
3.441001,
7.162273,
7.095469,
7.079473,
7.157698,
7.141594,
7.194435
] | [
0.000006,
-0.000018,
0.000017,
0.000015,
0.000034,
0.000005,
0.000021,
0.00003,
0.000019
] | {
"original_mp_id": "mp-1211288",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 643,
"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 14:40:44.251960+00:00",
"license": null
} | 9 | [
"Fe",
"Mg",
"O",
"Tl"
] | 4 | {
"Mg": 1,
"Tl": 2,
"Fe": 2,
"O": 4
} | {
"Mg": 1,
"Tl": 2,
"Fe": 2,
"O": 4
} | MgTl2(FeO2)2 | AB2C2D4 | Fe-Mg-O-Tl | 165.843382 | 6.09532 | 18.427042 | {
"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": [
[
7.1226079541,
0,
0
],
[
2.5854266657,
4.841496387,
0
],
[
-1.9750990994,
2.2074818609,
4.8092737046
... | -49.933153 | [
[
-0.19638533,
-0.51998181,
-0.18998861
],
[
0.18348862,
-0.25490419,
0.03318039
],
[
0.59796597,
0.24428802,
0.96037952
],
[
0.85668244,
-0.36025991,
0.76652748
],
[
0.20727873,
-0.32268888,
-1.23631334
],
[
0.74835239,
0.65014... | [
10.21840271,
-22.87264524,
25.1636217,
-12.08032099,
13.61890577,
37.33691661
] | matpes-20240214_2223690_0 | 0 | PBE | null | -4.085012 | [
0.5874044199,
0.3158245684,
1.1573974082,
1.2046810297,
1.2944354985,
1.0377799347,
0.8452412389,
0.6226876737,
1.5504371435
] | [
6.304182,
12.544154,
12.393947,
13.004268,
12.816703,
7.210856,
7.276036,
7.2234,
7.226451
] | [
0.013985,
-0.018232,
0.062717,
3.24522,
3.22971,
0.223594,
0.215322,
0.323075,
0.177578
] | {
"original_mp_id": "mp-2223690",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 23,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.680891,
0.244116,
0.313964,
0.484215,
0.531255,
-0.564323,
-0.578715,
-0.558399,
-0.553004
] | {
"partial_charges": [
1.389188,
0.35795,
0.545585,
0.618116,
0.797296,
-0.924095,
-0.975077,
-0.930675,
-0.878289
],
"bond_order_sums": [
1.283313,
2.078157,
1.952617,
3.04295,
3.354355,
1.889958,
2.031484,
2.108486,
2.243184
],
"spin_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 14:41:31.026277+00:00",
"license": null
} | 120 | [
"N"
] | 1 | {
"N": 120
} | {
"N": 2
} | N2 | A | N | 639.686677 | 4.363137 | 5.330722 | {
"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": [
[
6.6683801843,
0,
0
],
[
-3.3006937316,
7.82267508,
0
],
[
1.3043004512,
1.5302641603,
12.2628569349
... | -597.106204 | [
[
0.35088231,
-0.22934542,
-0.7997749
],
[
-0.02988163,
0.83603749,
-2.92801463
],
[
0.15690081,
-0.3764664,
-0.79861696
],
[
-2.64205675,
-3.32739388,
-3.58588654
],
[
4.30906199,
-3.16752129,
-2.80609554
],
[
0.01788732,
1.139... | [
1180.55554788,
1304.1894667,
1563.76558972,
-167.25979747,
117.27925573,
389.93932985
] | matpes-20240214_754514_27 | 0 | PBE | null | -1.850329 | [
0.9029715432,
3.0451800062,
0.8967351132,
5.5597298658,
6.0394849562,
3.0762380178,
2.217936694,
2.8988046267,
6.9106792992,
2.2275887353,
2.2865614886,
4.5679661789,
4.9514949539,
3.3043379021,
1.4255588524,
2.7875282616,
4.4019637595,
2.6854954404,
4.2707297678,
2.7084018605,... | [
5.096889,
4.965008,
5.070785,
5.049244,
5.066756,
5.027111,
4.927293,
4.947229,
5.007155,
5.001875,
4.907956,
5.083012,
4.827647,
5.035825,
5.17191,
4.913996,
5.010774,
5.067934,
5.035275,
4.882493,
5.033216,
5.171078,
5.09885,
4.981662,
5.062237,
4.972562,
4.9450... | [
-0.000116,
0.000156,
0.000162,
0.000091,
-0.000007,
-0.00001,
0.000309,
0.00009,
0.000232,
0.000197,
-0.000228,
-0.000095,
0.000188,
-0.000154,
0.000337,
-0.000261,
-0.000092,
0.000093,
-0.00015,
-0.000176,
-0.000199,
0.000153,
0.000245,
-0.000214,
-0.000129,
0.0001... | {
"original_mp_id": "mp-754514",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 111,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.025997,
-0.014706,
0.016187,
-0.025785,
0.000694,
0.00165,
0.005019,
0.022155,
0.003493,
-0.001923,
0.027333,
-0.030794,
0.043545,
-0.049671,
-0.0305,
0.002971,
0.026987,
-0.016926,
-0.015708,
0.011137,
0.004873,
0.00432,
-0.063253,
0.02177,
0.01303,
-0.014213,
... | {
"partial_charges": [
-0.077862,
-0.043071,
0.047629,
-0.091756,
-0.00521,
0.029059,
-0.01482,
0.013344,
0.032587,
0.030561,
0.026997,
-0.081387,
0.058229,
-0.077271,
-0.050988,
-0.006641,
0.05717,
-0.025773,
-0.008832,
0.012387,
-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 14:41:30.765394+00:00",
"license": null
} | 16 | [
"C",
"N",
"O",
"Pu"
] | 4 | {
"Pu": 2,
"C": 2,
"N": 2,
"O": 10
} | {
"Pu": 1,
"C": 1,
"N": 1,
"O": 5
} | PuCNO5 | ABCD5 | C-N-O-Pu | 241.464557 | 4.814061 | 15.091535 | {
"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": [
[
5.0848472675,
0,
0
],
[
-2.6121445012,
4.4225324945,
0
],
[
-0.2113330267,
0.1190881297,
10.7375313927
... | -128.719569 | [
[
0.86242283,
-1.09231804,
-3.88135378
],
[
-3.08677317,
-0.68947355,
1.61596446
],
[
-0.37851499,
0.37404938,
-0.98182587
],
[
0.44518345,
-0.74215836,
-0.53250254
],
[
2.45768133,
-0.90781383,
-0.73715631
],
[
3.44798967,
-1.2... | [
-61.26164837,
5.41728981,
-43.65238594,
-0.06095564,
-9.22035817,
45.39464308
] | matpes-20240214_1189912_1 | 0.1576 | PBE | null | -5.230553 | [
4.1233286315,
3.5517437288,
1.1167670193,
1.0161428495,
2.7217132279,
6.7666283278,
1.1132269812,
1.5786750615,
1.2250178803,
1.5654270149,
3.4389833874,
1.5605257859,
1.3464121191,
6.5175139569,
0.9393337216,
1.1950258199
] | [
13.409381,
13.558829,
1.846264,
1.963115,
5.334724,
4.91682,
7.157154,
7.073856,
7.140394,
7.055933,
7.055153,
7.03022,
6.700655,
6.495308,
6.610655,
6.651538
] | [
2.348123,
0.443345,
0.002205,
-0.005269,
-0.321009,
-0.074083,
-0.039901,
-0.024659,
0.001844,
-0.040002,
-0.01383,
0.020518,
-0.088535,
-0.033041,
-0.037419,
-0.136676
] | {
"original_mp_id": "mp-1189912",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
2.037622,
2.029014,
0.23859,
0.283375,
-0.379891,
0.031373,
-0.351996,
-0.320392,
-0.346983,
-0.311907,
-0.411014,
-0.331931,
-0.692289,
-0.271325,
-0.571149,
-0.631097
] | {
"partial_charges": [
2.29697,
2.15043,
0.731846,
0.749214,
-0.337045,
0.04529,
-0.672198,
-0.630426,
-0.665056,
-0.563757,
-0.64732,
-0.553223,
-0.589273,
-0.347187,
-0.482517,
-0.485748
],
"bond_order_sums": [
4.188583,
4.050059,
4.494... |
{
"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 14:42:08.353321+00:00",
"license": null
} | 38 | [
"Li",
"Ni",
"O",
"Si"
] | 4 | {
"Li": 4,
"Si": 8,
"Ni": 4,
"O": 22
} | {
"Li": 2,
"Si": 4,
"Ni": 2,
"O": 11
} | Li2Si4Ni2O11 | A2B2C4D11 | Li-Ni-O-Si | 415.177358 | 3.356489 | 10.92572 | {
"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": [
[
6.943892,
0,
0
],
[
-1.929348,
7.190482,
0
],
[
-1.693705,
-1.897757,
8.3152
]
],
"pbc": ... | -266.641294 | [
[
-0.01793167,
0.14002029,
-0.03571998
],
[
0.01410998,
0.10340801,
-0.02383791
],
[
-0.01410998,
-0.10340801,
0.02383791
],
[
0.01793167,
-0.14002029,
0.03571998
],
[
-0.00245694,
0.15279921,
-0.11501778
],
[
0.00474822,
0.0905... | [
-8.88710492,
-7.49716646,
-7.47004505,
1.50872724,
-0.69836235,
0.40769305
] | mp-757344 | 1.2044 | PBE | -2.230386 | -5.886231 | [
0.1456129918,
0.1070539771,
0.1070539771,
0.1456129918,
0.19126611,
0.1200472498,
0.0737661775,
0.2641640169,
0.2641640169,
0.0737661775,
0.1200472498,
0.19126611,
0.1039708229,
0.0248857372,
0.0248857372,
0.1039708229,
0.1329421011,
0.030914233,
0.1989658732,
0.0521951188,
0... | [
2.08872,
2.102858,
2.102858,
2.08872,
0.858132,
0.835134,
0.835753,
0.857943,
0.857938,
0.835753,
0.835134,
0.858132,
14.751237,
14.775109,
14.775109,
14.751237,
7.525005,
7.623184,
7.527819,
7.634511,
7.605517,
7.62694,
7.470949,
7.408497,
7.451187,
7.619734,
7.4... | [
-0.000274,
-0.000244,
-0.000244,
-0.000274,
0.006071,
0.004405,
0.003923,
0.008221,
0.008221,
0.003923,
0.004405,
0.006071,
1.650613,
1.640474,
1.640474,
1.650613,
0.047476,
0.005381,
0.053233,
0.00522,
0.005035,
0.007705,
0.113924,
0.150279,
0.12383,
0.010003,
0.... | {
"original_mp_id": "mp-757344",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.498107,
0.586484,
0.586483,
0.498108,
0.339684,
0.463448,
0.466792,
0.35836,
0.358362,
0.466791,
0.46345,
0.339686,
0.701974,
0.690289,
0.690288,
0.701974,
-0.460589,
-0.297818,
-0.535908,
-0.32972,
-0.262963,
-0.299714,
-0.452731,
-0.389153,
-0.416672,
-0.271516,... | {
"partial_charges": [
0.876017,
0.849681,
0.84968,
0.876018,
1.674893,
1.753503,
1.751809,
1.664108,
1.664111,
1.751808,
1.753507,
1.674897,
1.154243,
1.111089,
1.111088,
1.154242,
-1.083995,
-0.913567,
-1.118978,
-0.939074,
-0.87690... |
{
"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 14:42:26.650928+00:00",
"license": null
} | 16 | [
"Co",
"Li",
"O"
] | 3 | {
"Li": 5,
"Co": 3,
"O": 8
} | {
"Li": 5,
"Co": 3,
"O": 8
} | Li5Co3O8 | A3B5C8 | Co-Li-O | 137.152552 | 4.110406 | 8.572035 | {
"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": [
[
2.879998,
5.00941,
0
],
[
-2.879998,
5.00941,
0
],
[
0,
1.672855,
4.753299
]
],
"pbc": [
... | -94.522698 | [
[
-0.15043546,
0.00001302,
0.0000547
],
[
0.00002029,
-0.05175602,
-0.16635446
],
[
-0.00002029,
0.05175602,
0.16635446
],
[
0.15043546,
-0.00001302,
-0.0000547
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[... | [
-89.68837029,
-106.80842907,
-107.68699113,
2.45043246,
-0.00712314,
-0.00100961
] | mp-1174012 | 0 | PBE | -1.517683 | -4.728891 | [
0.1504354705,
0.174219667,
0.174219667,
0.1504354705,
0,
0,
0,
0,
0.8906638788,
1.6559452613,
0.9282192987,
0.8906064023,
0.8906064023,
0.9282192987,
1.6559452613,
0.8906638788
] | [
2.102404,
2.106966,
2.106966,
2.102404,
2.113099,
7.680421,
7.680434,
7.611604,
7.071245,
7.008832,
7.094418,
7.073406,
7.073434,
7.094083,
7.009011,
7.071273
] | [
-0.000001,
-0.000003,
-0.000003,
-0.000001,
0.000003,
-0.000931,
-0.000414,
-0.00214,
-0.000332,
-0.000032,
-0.000191,
0.000525,
0.000525,
-0.000191,
-0.000032,
-0.000332
] | {
"original_mp_id": "mp-1174012",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.455458,
0.448387,
0.448387,
0.455459,
0.469107,
0.743051,
0.743037,
0.802248,
-0.586481,
-0.511511,
-0.598088,
-0.586488,
-0.586488,
-0.598088,
-0.511511,
-0.586481
] | {
"partial_charges": [
0.872189,
0.855,
0.855,
0.872189,
0.845804,
1.141874,
1.141846,
1.276848,
-1.001315,
-0.898449,
-1.029282,
-1.001328,
-1.001328,
-1.029282,
-0.898449,
-1.001315
],
"bond_order_sums": [
0.437167,
0.471839,
0.471839,
... |
{
"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 14:40:13.316980+00:00",
"license": null
} | 4 | [
"Sc",
"Tc",
"U"
] | 3 | {
"Sc": 1,
"U": 1,
"Tc": 2
} | {
"Sc": 1,
"U": 1,
"Tc": 2
} | ScUTc2 | ABC2 | Sc-Tc-U | 74.695718 | 10.648174 | 18.67393 | {
"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": [
[
3.5135741455,
0,
0
],
[
0.5569356358,
3.1232532567,
0
],
[
-0.2701771095,
-1.4782888005,
6.8067434622
... | -38.244091 | [
[
-0.02863628,
-0.078897,
-0.17945918
],
[
0.62141932,
0.14829852,
0.32857157
],
[
-0.50324845,
0.97350458,
0.42648226
],
[
-0.08953458,
-1.0429061,
-0.57559465
]
] | [
-9.64451849,
46.39383726,
-34.01541837,
38.79916303,
8.58407269,
-44.99517304
] | matpes-20240214_867858_3 | 0 | PBE | null | -6.166079 | [
0.1981170624,
0.7184105365,
1.175949526,
1.194562169
] | [
9.697072,
13.291185,
13.991699,
14.020044
] | [
-0.00017,
-0.004546,
0.000323,
0.000143
] | {
"original_mp_id": "mp-867858",
"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"
} | [
0.083582,
0.165967,
-0.13923,
-0.110319
] | {
"partial_charges": [
0.941881,
0.984789,
-0.957468,
-0.969201
],
"bond_order_sums": [
2.873137,
6.051144,
5.240251,
5.035379
],
"spin_moments": [
-0.000056,
-0.004953,
0.000468,
0.00029
],
"dipoles": [
[
0.009111,
0.000759,
0.001014
... |
{
"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 14:41:14.493016+00:00",
"license": null
} | 8 | [
"N",
"Ni",
"Si"
] | 3 | {
"Si": 2,
"Ni": 2,
"N": 4
} | {
"Si": 1,
"Ni": 1,
"N": 2
} | SiNiN2 | ABC2 | N-Ni-Si | 85.967949 | 4.434609 | 10.745994 | {
"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": [
[
2.9654293925,
0,
0
],
[
-0.3902716619,
2.9037154913,
0
],
[
-1.1819018305,
-0.3798623296,
9.9837780313
... | -52.164636 | [
[
-0.46242127,
-0.86530959,
-1.06587727
],
[
-0.75909532,
0.04747452,
-0.99669394
],
[
0.73913316,
-0.53652569,
2.55126159
],
[
1.30069898,
-0.73769079,
2.4510353
],
[
-0.66982867,
0.79770101,
-0.53874553
],
[
0.49463901,
1.0555... | [
102.93650538,
33.14241247,
139.97629223,
-13.88421009,
-18.37707542,
-74.10138087
] | matpes-20240214_1246491_1 | 0 | PBE | null | -4.680312 | [
1.4486850839,
1.2537457258,
2.7098179542,
2.8711634541,
1.1727080176,
1.7283969134,
1.3563055841,
0.9466919574
] | [
1.333286,
1.335768,
15.196046,
15.193146,
6.497167,
6.988811,
6.461728,
6.994049
] | [
0.001004,
-0.00294,
0.20352,
-0.074977,
0.021396,
-0.012624,
-0.005059,
0.040528
] | {
"original_mp_id": "mp-1246491",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 180,
"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 14:41:27.458983+00:00",
"license": null
} | 8 | [
"Ce",
"Fe",
"Mg"
] | 3 | {
"Ce": 1,
"Mg": 6,
"Fe": 1
} | {
"Ce": 1,
"Mg": 6,
"Fe": 1
} | CeMg6Fe | ABC6 | Ce-Fe-Mg | 230.712624 | 2.460018 | 28.839078 | {
"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": [
[
6.5076558367,
0,
0
],
[
0.9762100517,
4.8588182742,
0
],
[
2.2219343961,
2.0731820904,
7.2965258585
... | -20.395195 | [
[
1.80363578,
-1.37581226,
0.2023135
],
[
-0.30198984,
-0.37025708,
0.56141004
],
[
-0.09919179,
0.18438535,
0.34121293
],
[
-0.23024788,
-0.29698423,
0.42441678
],
[
0.02369202,
-0.00095008,
-0.07064432
],
[
0.41383456,
0.53852... | [
-42.75879251,
-35.43831849,
-28.42594832,
-17.38997752,
-11.53052629,
25.85602768
] | matpes-20240214_1022318_0 | 0 | PBE | null | -1.949157 | [
2.2774749513,
0.7372037722,
0.4003289049,
0.5668715218,
0.074517343,
0.8252337099,
0.6950389847,
1.8946514568
] | [
11.348901,
7.603937,
7.707528,
7.787812,
7.042172,
7.456847,
8.423536,
16.629267
] | [
-0.76621,
-0.019704,
-0.006295,
-0.014743,
-0.029964,
-0.00816,
0.011665,
1.068142
] | {
"original_mp_id": "mp-1022318",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 142,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.024813,
0.012064,
0.118436,
0.045308,
0.078173,
0.03204,
0.034932,
-0.296139
] | {
"partial_charges": [
0.423545,
0.158013,
0.023395,
0.001035,
0.352318,
0.115203,
-0.122958,
-0.95055
],
"bond_order_sums": [
3.831202,
2.378806,
1.849967,
2.111896,
2.043928,
2.259594,
2.295755,
4.386017
],
"spin_moments": [
-0.914541,
... |
{
"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 14:41:06.401976+00:00",
"license": null
} | 5 | [
"Ca",
"Mn",
"Si"
] | 3 | {
"Ca": 2,
"Mn": 1,
"Si": 2
} | {
"Ca": 2,
"Mn": 1,
"Si": 2
} | Ca2MnSi2 | AB2C2 | Ca-Mn-Si | 534.412266 | 0.594303 | 106.882453 | {
"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": [
[
7.4854427137,
0,
0
],
[
-0.9930720293,
7.2890688978,
0
],
[
-0.0875884963,
0.7058614932,
9.7946037665
... | -17.028805 | [
[
0.29818446,
-0.23654605,
0.27900061
],
[
0.3057452,
0.07766309,
-0.69082401
],
[
-0.90339313,
0.48900682,
0.15839664
],
[
0.5619868,
0.31382015,
0.5046871
],
[
-0.26252332,
-0.64394401,
-0.25126034
]
] | [
1.08471792,
3.17232939,
-11.30902278,
2.27670265,
1.83025708,
-0.05008075
] | matpes-20240214_1214268_26 | 0.1892 | PBE | null | -2.035858 | [
0.4719209111,
0.7594402515,
1.0393922806,
0.817937234,
0.7394012037
] | [
9.418457,
9.162366,
13.514993,
4.331186,
4.572998
] | [
0.123932,
-0.005994,
3.455581,
-0.306574,
-0.267761
] | {
"original_mp_id": "mp-1214268",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.315158,
0.311069,
0.182953,
-0.385758,
-0.423422
] | {
"partial_charges": [
0.416618,
0.422998,
-0.005932,
-0.358218,
-0.475466
],
"bond_order_sums": [
1.520922,
1.513055,
3.138039,
2.854516,
3.076632
],
"spin_moments": [
0.118502,
-0.015645,
3.530323,
-0.329041,
-0.304959
],
"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 14:40:48.198673+00:00",
"license": null
} | 4 | [
"Fe",
"Sc",
"Tl"
] | 3 | {
"Sc": 2,
"Tl": 1,
"Fe": 1
} | {
"Sc": 2,
"Tl": 1,
"Fe": 1
} | Sc2TlFe | ABC2 | Fe-Sc-Tl | 79.513639 | 7.312222 | 19.87841 | {
"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": [
[
20.3752081371,
0,
0
],
[
7.6037264646,
5.0633835527,
0
],
[
7.2836857435,
1.384348684,
0.7707237657
... | -22.746466 | [
[
0.27643957,
0.3125661,
0.04378672
],
[
-0.38045991,
0.13786938,
-0.11427766
],
[
-0.00271456,
-0.17839949,
0.35005891
],
[
0.1067349,
-0.27203599,
-0.27956797
]
] | [
62.73429796,
17.34149826,
24.44615383,
31.15178063,
-22.80353408,
-50.71983468
] | matpes-20240214_1096161_76 | 0 | PBE | null | -3.750474 | [
0.4195636776,
0.4204962457,
0.392905825,
0.4044183089
] | [
9.800894,
9.782052,
14.002235,
15.414819
] | [
-0.002102,
-0.003065,
-0.000134,
0.012558
] | {
"original_mp_id": "mp-1096161",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 818,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.189068,
0.167421,
-0.163516,
-0.192973
] | {
"partial_charges": [
0.778116,
0.93657,
-0.58896,
-1.125727
],
"bond_order_sums": [
2.914293,
2.819893,
3.395776,
4.215773
],
"spin_moments": [
-0.002353,
-0.003323,
0.000098,
0.012834
],
"dipoles": [
[
0.037823,
-0.004099,
-0.018546
... |
{
"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 14:41:34.051110+00:00",
"license": null
} | 4 | [
"H",
"Yb"
] | 2 | {
"Yb": 1,
"H": 3
} | {
"Yb": 1,
"H": 3
} | YbH3 | AB3 | H-Yb | 96.901859 | 3.017082 | 24.225465 | {
"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": [
[
3.3103930547,
0,
0
],
[
0.3150804329,
14.5792544892,
0
],
[
-0.2821646133,
2.7453841357,
2.0077851178
... | -12.984624 | [
[
0.24804344,
-0.11538257,
0.32855153
],
[
-0.24795837,
0.10881136,
-0.33889488
],
[
-0.00460374,
0.01548119,
0.06276001
],
[
0.00451868,
-0.00890998,
-0.05241666
]
] | [
7.27463951,
4.98746172,
2.7501263,
2.51547613,
2.99781216,
3.09528361
] | matpes-20240214_634930_18 | 0 | PBE | null | -1.94813 | [
0.4275333829,
0.433789125,
0.0648049421,
0.0533602142
] | [
23.111061,
1.836489,
1.038377,
1.014073
] | [
0.401068,
0.118745,
0.010157,
0.011776
] | {
"original_mp_id": "mp-634930",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 418,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.188481,
-0.18284,
-0.007675,
0.002034
] | {
"partial_charges": [
0.704628,
-0.646957,
-0.038812,
-0.01886
],
"bond_order_sums": [
2.373383,
1.42286,
1.011853,
1.004938
],
"spin_moments": [
0.448885,
0.063439,
0.007886,
0.021536
],
"dipoles": [
[
-0.024147,
0.312699,
-0.419597
... |
{
"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 14:40:21.704665+00:00",
"license": null
} | 3 | [
"In",
"Li",
"N"
] | 3 | {
"Li": 1,
"In": 1,
"N": 1
} | {
"Li": 1,
"In": 1,
"N": 1
} | LiInN | ABC | In-Li-N | 50.011353 | 4.507861 | 16.670451 | {
"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": [
[
3.1600380269,
0,
0
],
[
-1.2467250351,
2.8110081551,
0
],
[
0.4397434435,
-0.1860551921,
5.6300750855
... | -12.2803 | [
[
0.14377575,
-0.31167309,
-0.18632132
],
[
-0.48671126,
0.22951259,
0.93980511
],
[
0.34293551,
0.08216049,
-0.75348379
]
] | [
114.21212688,
89.15239377,
15.51491065,
16.55137816,
-22.67792678,
-30.31440319
] | matpes-20240214_1245812_8 | 0 | PBE | null | -2.88689 | [
0.3905473283,
1.0829577667,
0.8319212294
] | [
2.129903,
12.208767,
6.66133
] | [
0.000076,
0.002449,
0.001937
] | {
"original_mp_id": "mp-1245812",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 129,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.472805,
0.378093,
-0.850898
] | {
"partial_charges": [
0.715856,
0.504037,
-1.219893
],
"bond_order_sums": [
0.663051,
3.711965,
2.991683
],
"spin_moments": [
0.000217,
0.002509,
0.001736
],
"dipoles": [
[
-0.001151,
0.000361,
0.088857
],
[
-0.033004,
0.001648... |
{
"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 14:41:29.773306+00:00",
"license": null
} | 30 | [
"Al",
"C",
"F",
"N"
] | 4 | {
"Al": 5,
"C": 2,
"N": 6,
"F": 17
} | {
"Al": 5,
"C": 2,
"N": 6,
"F": 17
} | Al5C2N6F17 | A2B5C6D17 | Al-C-F-N | 394.454813 | 2.38245 | 13.148494 | {
"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": [
[
3.658224,
0,
0
],
[
0,
9.611984,
0
],
[
0,
-4.805992,
11.217961
]
],
"pbc": [
true,... | -169.884509 | [
[
0,
0.03699056,
-0.02073169
],
[
0,
-0.03699056,
0.02073169
],
[
0,
-0.03699056,
-0.02073169
],
[
0,
0.03699056,
0.02073169
],
[
0,
0,
0
],
[
0,
0,
-0.0943235
],
[
0,
0,
0.0943235
],
[
0,
-0.1057... | [
-0.21252373,
-6.11086814,
-7.32833387,
0,
0,
0
] | matpes-20240214_1192890_0 | 0 | PBE | null | -4.669227 | [
0.0424040623,
0.0424040623,
0.0424040623,
0.0424040623,
0,
0.0943235,
0.0943235,
0.1088488971,
0.1088488971,
0.1088488971,
0.1088488971,
0.0145957,
0.0145957,
0.0790584458,
0.0790584458,
0.0790584458,
0.0790584458,
0.1032381766,
0.1032381766,
0.1032381766,
0.1032381766,
0.0... | [
0.459836,
0.459836,
0.454021,
0.454021,
0.461353,
2.658989,
2.658989,
5.277907,
5.276297,
5.252464,
5.251922,
5.31303,
5.313029,
7.828055,
7.828055,
7.827159,
7.827158,
7.691418,
7.691416,
7.691318,
7.691316,
7.849096,
7.849096,
7.848151,
7.848151,
7.839297,
7.839... | [
0.000904,
0.000904,
0.000892,
0.000892,
0.000076,
-0.114278,
-0.114278,
1.369353,
1.369107,
1.368806,
1.368723,
1.44064,
1.44064,
-0.026458,
-0.026458,
-0.026458,
-0.026458,
-0.000915,
-0.000915,
-0.00088,
-0.00088,
0.002395,
0.002395,
0.002397,
0.002397,
-0.018926,... | {
"original_mp_id": "mp-1192890",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.370946,
0.370954,
0.37057,
0.37057,
0.398219,
0.312028,
0.312028,
0.043481,
0.043481,
0.044023,
0.044022,
0.058836,
0.058836,
-0.137093,
-0.137092,
-0.137334,
-0.137331,
-0.232736,
-0.232743,
-0.232585,
-0.232584,
-0.147575,
-0.147575,
-0.147509,
-0.147514,
-0.136... | {
"partial_charges": [
1.79661,
1.796613,
1.795191,
1.79519,
1.823518,
0.208679,
0.208681,
0.09983,
0.099832,
0.100431,
0.100425,
0.109453,
0.109452,
-0.588462,
-0.58846,
-0.588158,
-0.588155,
-0.553965,
-0.553969,
-0.553681,
-0.55368... |
{
"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 14:41:26.130202+00:00",
"license": null
} | 12 | [
"B",
"Ni",
"Sm"
] | 3 | {
"Sm": 3,
"Ni": 7,
"B": 2
} | {
"Sm": 3,
"Ni": 7,
"B": 2
} | Sm3Ni7B2 | A2B3C7 | B-Ni-Sm | 171.472828 | 8.556335 | 14.289402 | {
"crystal_system": "Hexagonal",
"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.623354,
-4.536953,
0
],
[
-2.628849,
4.540125,
0
],
[
0,
0,
-7.193461
]
],
"pbc": [
... | -83.210885 | [
[
0.0023671,
0.00008112,
0
],
[
-0.00131423,
0.00163217,
0
],
[
0.03625142,
0.02673331,
0
],
[
-0.0544225,
0.02504818,
-0.10233504
],
[
-0.00428887,
-0.05484415,
-0.10375106
],
[
0.03929558,
0.02098402,
-0.07826459
],
[
... | [
-7.04213746,
-3.04107294,
13.04442621,
0,
0,
-1.31734974
] | mp-1219363 | 0 | PBE | -0.327387 | -4.970717 | [
0.0023684896,
0.0020955141,
0.0450425945,
0.1185819558,
0.117433205,
0.0900545265,
0.1185819558,
0.117433205,
0.0900545265,
0.0095190052,
0.0205518471,
0.013601096
] | [
14.946996,
14.696782,
15.206881,
16.319151,
16.312235,
16.324326,
16.319151,
16.312235,
16.324326,
16.57062,
3.400327,
3.266973
] | [
5.865096,
5.545575,
5.701125,
0.054558,
0.052014,
0.041806,
0.054558,
0.052014,
0.041806,
-0.052001,
-0.010302,
0.012008
] | {
"original_mp_id": "mp-1219363",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.113289,
0.448175,
0.00004,
0.226445,
0.227047,
0.227175,
0.226445,
0.227048,
0.227174,
-0.026948,
-0.904074,
-0.991816
] | {
"partial_charges": [
0.722724,
1.243583,
0.693789,
-0.226285,
-0.222719,
-0.223947,
-0.226286,
-0.222718,
-0.223948,
-0.578369,
-0.405424,
-0.3304
],
"bond_order_sums": [
2.767725,
2.757298,
3.711115,
3.734723,
3.737413,
3.733943,
3.734... |
{
"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 14:41:42.200542+00:00",
"license": null
} | 8 | [
"Al",
"N",
"Ti"
] | 3 | {
"Ti": 4,
"Al": 2,
"N": 2
} | {
"Ti": 2,
"Al": 1,
"N": 1
} | Ti2AlN | ABC2 | Al-N-Ti | 104.78272 | 4.333398 | 13.09784 | {
"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": [
[
2.9800306,
-1e-8,
0
],
[
-1.49001631,
2.58078279,
0
],
[
0,
0,
13.62440329
]
],
"pbc": [
... | -64.759166 | [
[
0,
0,
-0.05325351
],
[
0,
0,
-0.05325351
],
[
0,
0,
0.05325351
],
[
0,
0,
0.05325351
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
20.73641589,
20.73642523,
13.0986623,
0,
0,
-0.00000818
] | mp-4978 | 0 | PBE | -1.170045 | -6.056663 | [
0.05325351,
0.05325351,
0.05325351,
0.05325351,
0,
0,
0,
0
] | [
8.761197,
8.762082,
8.761978,
8.761375,
3.717354,
3.719301,
6.758498,
6.758214
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.00001,
-0.00001,
-0.00001,
-0.00001
] | {
"original_mp_id": "mp-4978",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.877935,
0.877935,
0.877935,
0.877935,
-0.486498,
-0.486499,
-1.269371,
-1.269371
] | {
"partial_charges": [
0.852725,
0.852724,
0.852724,
0.852724,
-0.41266,
-0.412661,
-1.292788,
-1.292788
],
"bond_order_sums": [
3.556841,
3.556841,
3.55684,
3.55684,
3.398753,
3.398753,
3.856505,
3.856505
],
"spin_moments": [
0.000006,
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 14:42:29.995663+00:00",
"license": null
} | 28 | [
"I",
"Nd",
"O"
] | 3 | {
"Nd": 2,
"I": 6,
"O": 20
} | {
"Nd": 1,
"I": 3,
"O": 10
} | NdI3O10 | AB3C10 | I-Nd-O | 483.896581 | 4.700944 | 17.282021 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.699549,
0,
0
],
[
0,
7.519146,
0
],
[
0,
3.495524,
9.605909
]
],
"pbc": [
true,
... | -141.699071 | [
[
-0.02051947,
0.01664977,
-0.18266074
],
[
-0.02051947,
-0.01664977,
0.18266074
],
[
-0.02258655,
-0.08475423,
-0.16938841
],
[
-0.02258655,
0.08475423,
0.16938841
],
[
-0.08592463,
-0.06521605,
0.10347856
],
[
-0.08592463,
0.0... | [
-3.31066265,
-3.63872198,
-1.35594888,
-0.63605409,
0,
0
] | mp-1193189 | 0.0758 | PBE | -0.736334 | -3.655409 | [
0.1845622102,
0.1845622102,
0.1907507934,
0.1907507934,
0.149479054,
0.149479054,
0.2331846161,
0.2331846161,
0.1646922918,
0.1646922918,
0.1724146322,
0.1724146322,
0.2398605969,
0.2398605969,
0.154488274,
0.154488274,
0.1237229979,
0.1237229979,
0.1549111388,
0.1549111388,
... | [
11.795702,
11.795702,
4.483287,
4.483287,
4.52702,
4.52702,
4.556638,
4.556638,
7.077247,
7.077247,
7.061021,
7.061021,
7.081098,
7.081098,
7.038237,
7.038237,
7.05699,
7.05699,
7.083801,
7.083801,
7.062605,
7.062605,
6.843861,
6.843861,
7.056264,
7.056264,
6.2762... | [
-2.98201,
-2.98201,
0.001528,
0.001528,
-0.003266,
-0.003266,
0.026086,
0.026086,
0.003786,
0.003786,
-0.005891,
-0.005891,
0.000591,
0.000591,
-0.019419,
-0.019419,
-0.000328,
-0.000328,
-0.000487,
-0.000487,
0.002287,
0.002287,
-0.377229,
-0.377229,
-0.000042,
-0.... | {
"original_mp_id": "mp-1193189",
"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 14:42:36.816070+00:00",
"license": null
} | 16 | [
"Nb",
"Si",
"V"
] | 3 | {
"Nb": 4,
"V": 6,
"Si": 6
} | {
"Nb": 2,
"V": 3,
"Si": 3
} | Nb2(VSi)3 | A2B3C3 | Nb-Si-V | 242.979357 | 5.780175 | 15.18621 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mcm",
"number": 193,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
-5.228494
],
[
-7.324416,
-0.001696,
0
],
[
-3.660738,
6.343979,
0
]
],
"pbc": [
... | -132.496757 | [
[
0.00735058,
-0.00424386,
0
],
[
-0.00735058,
0.00424386,
0
],
[
-0.00735058,
0.00424386,
0
],
[
0.00735058,
-0.00424386,
0
],
[
0.02211422,
0.03830295,
0
],
[
-0.03679156,
-0.01169595,
0
],
[
0.00826678,
-0.037... | [
2.23827592,
1.72707789,
-4.06874269,
0,
0,
-0.44271066
] | mp-1220775 | 0 | PBE | -0.361713 | -5.983033 | [
0.008487719,
0.008487719,
0.008487719,
0.008487719,
0.0442284377,
0.0386058821,
0.0386058793,
0.0442284377,
0.0386058821,
0.0386058793,
0.0010014825,
0.0073019737,
0.0073019764,
0.0010014825,
0.0073019737,
0.0073019764
] | [
10.349499,
10.349499,
10.349499,
10.349499,
10.217135,
10.219108,
10.219108,
10.217135,
10.219108,
10.219108,
5.211254,
5.217198,
5.217198,
5.211254,
5.217198,
5.217198
] | [
-0.003165,
-0.003165,
-0.003165,
-0.003165,
0.006491,
0.015176,
0.015176,
0.006491,
0.015176,
0.015176,
-0.000071,
-0.000019,
-0.000019,
-0.000071,
-0.000019,
-0.000019
] | {
"original_mp_id": "mp-1220775",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.660343,
0.660343,
0.660343,
0.660343,
0.586342,
0.586019,
0.586019,
0.586341,
0.586018,
0.586017,
-1.027592,
-1.025736,
-1.025736,
-1.027592,
-1.025736,
-1.025736
] | {
"partial_charges": [
0.528804,
0.528804,
0.528804,
0.528804,
0.488192,
0.488536,
0.488535,
0.488191,
0.488534,
0.488534,
-0.840997,
-0.840936,
-0.840936,
-0.840997,
-0.840936,
-0.840936
],
"bond_order_sums": [
5.000169,
5.000169,
5.0001... |
{
"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 14:42:08.091931+00:00",
"license": null
} | 14 | [
"Li",
"Mn",
"S"
] | 3 | {
"Li": 2,
"Mn": 4,
"S": 8
} | {
"Li": 1,
"Mn": 2,
"S": 4
} | Li(MnS2)2 | AB2C4 | Li-Mn-S | 251.274431 | 3.239168 | 17.948174 | {
"crystal_system": "Cubic",
"symbol": "Fd-3m",
"number": 227,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.00007006,
5.00845558,
5.0084121
],
[
5.00852211,
0.00002042,
5.00846072
],
[
5.00856343,
5.00854653,
... | -83.007029 | [
[
0.00001954,
0.00021054,
0.00103745
],
[
-0.00001954,
-0.00021054,
-0.00103745
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.29788508,
0.29815678,
0.29811417
],
[
0.29786642,
0.2978... | [
-34.20880354,
-34.20306044,
-34.193103,
0.00445698,
-0.00859675,
-0.04079923
] | mp-1045401 | 0 | PBE | -0.744712 | -3.907235 | [
0.0010587783,
0.0010587783,
0,
0,
0,
0,
0.516241266,
0.5156719692,
0.5155476281,
0.516241266,
0.5163442163,
0.5156719692,
0.5163442163,
0.5155476281
] | [
2.149928,
2.149926,
11.843028,
11.842463,
11.860099,
11.84248,
6.789434,
6.788745,
6.789487,
6.789433,
6.788371,
6.788745,
6.788371,
6.789487
] | [
0.006739,
0.006738,
3.00609,
3.006657,
3.008674,
3.006348,
-0.040467,
-0.040507,
-0.040706,
-0.040467,
-0.040487,
-0.040507,
-0.040487,
-0.040706
] | {
"original_mp_id": "mp-1045401",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.309801,
0.309796,
0.381844,
0.381905,
0.381983,
0.381922,
-0.268465,
-0.268376,
-0.268363,
-0.268466,
-0.268419,
-0.268378,
-0.268419,
-0.268365
] | {
"partial_charges": [
0.741433,
0.741425,
0.691451,
0.691631,
0.691737,
0.691609,
-0.531318,
-0.531076,
-0.531021,
-0.531321,
-0.531224,
-0.531079,
-0.531222,
-0.531025
],
"bond_order_sums": [
0.635113,
0.635117,
3.378306,
3.378108,
3.37... |
{
"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 14:42:00.995451+00:00",
"license": null
} | 19 | [
"F",
"Fe",
"Li",
"O"
] | 4 | {
"Li": 3,
"Fe": 4,
"O": 3,
"F": 9
} | {
"Li": 3,
"Fe": 4,
"O": 3,
"F": 9
} | Li3Fe4(OF3)3 | A3B3C4D9 | F-Fe-Li-O | 206.303252 | 3.7282 | 10.858066 | {
"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": [
[
5.954106,
0,
0
],
[
-0.931473,
5.936498,
0
],
[
-0.973416,
-1.201353,
5.83659
]
],
"pbc":... | -109.268642 | [
[
0.02545382,
-0.0541867,
0.06313631
],
[
0.0181232,
0.10420063,
-0.05113524
],
[
0.03220756,
0.03215376,
-0.07747341
],
[
-0.12442207,
-0.19605085,
0.19435884
],
[
-0.02728458,
0.03368641,
0.13652113
],
[
0.02694043,
0.03143599... | [
-43.12858667,
-23.31320672,
-17.94012722,
4.31074047,
-10.50464116,
4.99671103
] | mp-755687 | 0.0764 | PBE | -2.062089 | -4.55637 | [
0.087007408,
0.117477804,
0.0898516581,
0.3028071102,
0.1432384078,
0.0861316214,
0.349658722,
0.9592880499,
0.1763861442,
1.1676062378,
0.3789876673,
0.3299718015,
0.1446633595,
0.1338806252,
0.1500838914,
0.0499447529,
0.1158299001,
0.3983955144,
0.5117144216
] | [
2.083444,
2.084163,
2.082175,
12.206128,
12.201941,
12.24325,
12.252923,
7.016178,
7.09246,
6.997696,
7.746953,
7.718277,
7.76175,
7.802028,
7.745997,
7.753395,
7.747981,
7.731162,
7.7321
] | [
0.003117,
0.002896,
0.002205,
4.021784,
4.080818,
3.32845,
3.973157,
0.364879,
0.526223,
0.383874,
0.132882,
0.156746,
0.151453,
0.094058,
0.172392,
0.156104,
0.17366,
0.139314,
0.139679
] | {
"original_mp_id": "mp-755687",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.390763,
0.390453,
0.398654,
0.871293,
0.866757,
0.835766,
0.856852,
-0.492726,
-0.552966,
-0.517295,
-0.337626,
-0.309861,
-0.335509,
-0.430342,
-0.337727,
-0.361994,
-0.317912,
-0.309215,
-0.307364
] | {
"partial_charges": [
0.86179,
0.859215,
0.859823,
1.492947,
1.481828,
1.421982,
1.450623,
-0.938778,
-1.009154,
-0.936344,
-0.620774,
-0.571246,
-0.617237,
-0.71631,
-0.607933,
-0.638835,
-0.603735,
-0.582918,
-0.584945
],
"bond_order_s... |
{
"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 14:41:13.848342+00:00",
"license": null
} | 4 | [
"La",
"Pd"
] | 2 | {
"La": 1,
"Pd": 3
} | {
"La": 1,
"Pd": 3
} | LaPd3 | AB3 | La-Pd | 74.228964 | 10.249391 | 18.557241 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.20266203,
0,
0
],
[
0,
4.20266203,
0
],
[
0,
0,
4.20266203
]
],
"pbc": [
true,
... | -23.729219 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
22.79459492,
22.79459492,
22.79459492,
0,
0,
0
] | mp-674 | 0 | PBE | -0.796569 | -4.66891 | [
0,
0,
0,
0
] | [
9.656668,
10.447461,
10.448414,
10.447458
] | [
-0.00003,
0.000006,
0.000006,
0.000006
] | {
"original_mp_id": "mp-674",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.298276,
0.099423,
0.099425,
0.099428
] | {
"partial_charges": [
0.833921,
-0.277979,
-0.277974,
-0.277968
],
"bond_order_sums": [
3.892656,
3.113407,
3.113403,
3.1134
],
"spin_moments": [
-0.000019,
0.000003,
0.000003,
0.000003
],
"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 14:40:11.976503+00:00",
"license": null
} | 2 | [
"C",
"Nb"
] | 2 | {
"Nb": 1,
"C": 1
} | {
"Nb": 1,
"C": 1
} | NbC | AB | C-Nb | 22.323541 | 7.804269 | 11.16177 | {
"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": [
[
3.1302078837,
0,
0
],
[
0.8186831214,
23.9665795067,
0
],
[
0.2928519426,
3.1137848706,
0.2975663661
... | -19.611412 | [
[
0.9871137,
-0.84466474,
0.20467097
],
[
-0.9871137,
0.84466474,
-0.20467097
]
] | [
201.82919607,
149.89281824,
90.40673436,
245.31689698,
41.67275408,
-263.82648814
] | matpes-20240214_910_133 | 0 | PBE | null | -7.906888 | [
1.3151966338,
1.3151966338
] | null | null | {
"original_mp_id": "mp-910",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 714,
"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 14:40:13.065395+00:00",
"license": null
} | 4 | [
"Br",
"Rb"
] | 2 | {
"Rb": 1,
"Br": 3
} | {
"Rb": 1,
"Br": 3
} | RbBr3 | AB3 | Br-Rb | 170.416178 | 3.168559 | 42.604045 | {
"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": [
[
6.6854562141,
0,
0
],
[
-0.8409829919,
8.9297947794,
0
],
[
1.3808359089,
4.6686888052,
2.854554211
... | -7.580273 | [
[
-0.19773637,
-0.16295527,
-0.00377034
],
[
-1.29147974,
0.93230353,
0.50608108
],
[
-0.1263545,
-1.32373253,
0.34511077
],
[
1.61557061,
0.55438426,
-0.84742151
]
] | [
35.92407953,
29.51223466,
12.21664002,
-5.3594867,
-17.87125357,
-2.62056366
] | matpes-20240214_975411_16 | 0 | PBE | null | -1.684427 | [
0.2562582828,
1.6712952613,
1.3738030114,
1.9067075075
] | [
8.13639,
7.295096,
7.224969,
7.343546
] | [
0.017171,
0.642376,
0.731506,
0.571831
] | {
"original_mp_id": "mp-975411",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 573,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.408395,
-0.149698,
-0.075709,
-0.182988
] | {
"partial_charges": [
0.807838,
-0.28791,
-0.177064,
-0.342864
],
"bond_order_sums": [
0.704808,
1.403407,
1.432538,
1.352841
],
"spin_moments": [
0.02206,
0.638781,
0.73088,
0.571162
],
"dipoles": [
[
0.001735,
-0.011387,
0.004772
... |
{
"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 14:40:50.684802+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 21.560291 | 6.11647 | 10.780145 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0852507843,
0,
0
],
[
1.5795829342,
2.732490794,
0
],
[
1.4684291994,
0.9870142976,
2.5574398733
... | -7.50476 | [
[
0.2838778,
-0.03835262,
0.56856433
],
[
-0.2838778,
0.03835262,
-0.56856433
]
] | [
250.41705149,
272.02426778,
58.67049487,
11.71356968,
-1.23925922,
-10.26193241
] | matpes-20240214_999473_15 | 0 | PBE | null | -2.18411 | [
0.6366497673,
0.6366497673
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"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 14:41:24.442811+00:00",
"license": null
} | 7 | [
"La",
"Mg",
"O"
] | 3 | {
"La": 2,
"Mg": 1,
"O": 4
} | {
"La": 2,
"Mg": 1,
"O": 4
} | La2MgO4 | AB2C4 | La-Mg-O | 122.173372 | 4.976091 | 17.453339 | {
"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": [
[
5.9033829603,
0,
0
],
[
-1.8044157507,
3.4870757358,
0
],
[
2.9014486129,
-0.3916280633,
5.9349111798
... | -49.691718 | [
[
0.71886087,
0.32261309,
0.02206426
],
[
0.11042348,
-1.87669537,
0.13200994
],
[
-0.01528561,
0.7390341,
-0.98008915
],
[
0.4982615,
-0.12799348,
-0.32807091
],
[
0.18964907,
0.22678299,
0.81948221
],
[
-1.17938721,
0.68305795... | [
62.65278049,
-32.53577147,
10.64176235,
-77.62129381,
-6.51800431,
62.39548703
] | matpes-20240214_754808_0 | 1.3938 | PBE | null | -6.034036 | [
0.7882429751,
1.8845703704,
1.2275910527,
0.6101453723,
0.8711764384,
1.3695513795,
0.3808904439
] | [
9.060465,
9.00566,
6.347163,
7.280157,
7.437535,
7.417544,
7.451477
] | [
0.000037,
0.000014,
-0.000032,
0.00004,
0.000054,
0.000028,
0.000063
] | {
"original_mp_id": "mp-754808",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 264,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.261718,
1.217346,
0.783722,
-0.824942,
-0.800542,
-0.892756,
-0.744545
] | {
"partial_charges": [
1.663179,
1.792331,
1.325634,
-1.100396,
-1.203699,
-1.207629,
-1.269419
],
"bond_order_sums": [
3.118118,
2.678495,
1.406785,
1.854275,
1.827261,
2.107665,
1.811029
],
"spin_moments": [
0.000013,
-0.000021,
0.000032,
... |
{
"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 14:41:13.136127+00:00",
"license": null
} | 4 | [
"Ni",
"Th"
] | 2 | {
"Th": 3,
"Ni": 1
} | {
"Th": 3,
"Ni": 1
} | Th3Ni | AB3 | Ni-Th | 106.553962 | 11.762936 | 26.638491 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmm2",
"number": 25,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.943051,
0,
0
],
[
0,
5.468911,
0
],
[
0,
0,
3.27838
]
],
"pbc": [
true,
tru... | -26.659796 | [
[
0.2138063,
0,
0
],
[
-1.18854172,
0,
0
],
[
0.90939136,
0,
0
],
[
0.06534407,
0,
0
]
] | [
-15.92350015,
9.97482319,
56.14107773,
0,
0,
0
] | matpes-20240214_978965_0 | 0 | PBE | null | -5.810774 | [
0.2138063,
1.18854172,
0.90939136,
0.06534407
] | [
11.690347,
11.617848,
11.902726,
16.789078
] | [
-0.000075,
-0.000078,
-0.000083,
-0.000134
] | {
"original_mp_id": "mp-978965",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.022037,
0.010482,
-0.059565,
0.027045
] | {
"partial_charges": [
0.270062,
0.256554,
0.009586,
-0.536201
],
"bond_order_sums": [
4.637883,
4.656046,
4.945645,
2.449254
],
"spin_moments": [
-0.000096,
-0.000101,
-0.000135,
-0.000038
],
"dipoles": [
[
0.041838,
-0.00004,
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 14:42:19.618856+00:00",
"license": null
} | 16 | [
"Cr",
"P"
] | 2 | {
"Cr": 12,
"P": 4
} | {
"Cr": 3,
"P": 1
} | Cr3P | AB3 | Cr-P | 194.081532 | 6.398503 | 12.130096 | {
"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": [
[
4.7534900138,
0,
0
],
[
1.7633931237,
6.665543953,
0
],
[
1.7384401237,
-2.4068817725,
6.1254222021
... | -135.233168 | [
[
0.46277091,
0.14763853,
-0.67803741
],
[
0.65142424,
-0.21734607,
0.39500271
],
[
0.01397951,
-0.89240521,
-0.14495284
],
[
-0.39325821,
-0.01494269,
0.62702641
],
[
-0.22073893,
0.32426387,
0.28568083
],
[
-0.83740761,
1.9873... | [
2.35007428,
-19.41842648,
-35.34129526,
94.04815217,
-8.65083907,
1.90116428
] | matpes-20240214_7806_0 | 0 | PBE | null | -3.895619 | [
0.8340796005,
0.7922247128,
0.9042089423,
0.7402954968,
0.485269275,
2.5098311148,
0.9547131123,
0.0853806096,
1.1484530448,
1.5553386272,
0.6516594109,
2.1216997587,
0.4573682755,
1.8954731844,
0.6287663812,
1.1903819234
] | [
11.60013,
11.681758,
11.493528,
11.710921,
11.65626,
11.66849,
11.744845,
11.560429,
11.736649,
11.504527,
11.665333,
11.680516,
6.110042,
6.118907,
5.995579,
6.072086
] | [
0.063226,
0.032011,
-0.352589,
-0.048215,
0.082463,
0.082352,
-0.067013,
-0.097677,
0.171666,
0.280324,
-0.120076,
-0.034468,
0.002149,
0.00552,
0.002197,
-0.00304
] | {
"original_mp_id": "mp-7806",
"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"
} | [
0.331135,
0.228243,
0.387953,
0.240199,
0.267492,
0.291538,
0.196294,
0.327575,
0.256316,
0.358462,
0.313379,
0.341554,
-1.005101,
-0.887017,
-0.723943,
-0.924081
] | {
"partial_charges": [
0.253732,
0.100959,
0.443109,
0.085012,
0.114218,
0.178065,
0.048249,
0.255303,
0.131906,
0.391164,
0.197228,
0.206002,
-0.702317,
-0.678662,
-0.446984,
-0.576986
],
"bond_order_sums": [
3.976066,
4.244243,
3.758369... |
{
"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 14:40:35.815117+00:00",
"license": null
} | 4 | [
"Na",
"Sb",
"Se"
] | 3 | {
"Na": 1,
"Sb": 1,
"Se": 2
} | {
"Na": 1,
"Sb": 1,
"Se": 2
} | NaSbSe2 | ABC2 | Na-Sb-Se | 113.15517 | 4.441644 | 28.288792 | {
"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": [
[
4.2806575853,
0,
0
],
[
2.2003316887,
8.9280626504,
0
],
[
-1.5105964409,
0.6194315181,
2.9607836986
... | -12.72389 | [
[
-0.0344513,
-0.07458048,
-0.18697718
],
[
-1.10215349,
-0.25949325,
0.47743205
],
[
0.41285474,
0.63991734,
-0.30174381
],
[
0.72375004,
-0.3058436,
0.01128895
]
] | [
25.14295546,
13.97957129,
38.25567924,
-1.65075761,
-2.52690614,
-30.90016326
] | matpes-20240214_1220879_3 | 0 | PBE | null | -2.374546 | [
0.2042292974,
1.2288288834,
0.8191413585,
0.7858001454
] | [
6.181085,
4.263468,
6.802745,
6.752702
] | [
0.000524,
0.009122,
0.0388,
0.010398
] | {
"original_mp_id": "mp-1220879",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 803,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.345476,
0.224025,
-0.318313,
-0.251187
] | {
"partial_charges": [
0.741521,
0.539879,
-0.670599,
-0.610801
],
"bond_order_sums": [
0.683994,
3.380818,
2.355801,
2.457124
],
"spin_moments": [
0.000559,
0.011288,
0.037269,
0.009728
],
"dipoles": [
[
0.006393,
0.000651,
0.004487
... |
{
"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 14:41:46.867275+00:00",
"license": null
} | 11 | [
"Ba",
"Mg",
"S",
"Ti"
] | 4 | {
"Ba": 2,
"Mg": 1,
"Ti": 2,
"S": 6
} | {
"Ba": 2,
"Mg": 1,
"Ti": 2,
"S": 6
} | Ba2Mg(TiS3)2 | AB2C2D6 | Ba-Mg-S-Ti | 264.035407 | 3.69221 | 24.003219 | {
"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": [
[
7.42587646,
-0.26223481,
0.6532956
],
[
-3.94004023,
6.29988005,
-0.65329558
],
[
0.55018287,
-0.31764822,
... | -65.490726 | [
[
-0.01764909,
0.01018857,
-0.00870643
],
[
0.0176496,
-0.01019093,
0.00870503
],
[
8.5e-7,
-9.1e-7,
-0.00000174
],
[
0.00000291,
-0.00000142,
2.9e-7
],
[
-7.9e-7,
0.00001048,
0.00000317
],
[
-0.00490353,
0.00283054,
0.02597... | [
-4.57604059,
-1.69711371,
-2.45745945,
-1.21518644,
2.10485446,
2.49319035
] | mp-2224773 | 0 | PBE | -1.55764 | -4.782278 | [
0.0221607595,
0.0221617008,
0.0000021397,
0.0000032509,
0.0000109774,
0.0265869962,
0.0912932645,
0.0912943886,
0.0912961799,
0.0265867015,
0.0912925421
] | [
8.545889,
8.545894,
6.426876,
8.442359,
8.414185,
7.197547,
7.307441,
7.307434,
7.307414,
7.197547,
7.307414
] | [
0.012397,
0.012397,
0.017204,
0.294882,
0.140151,
0.001812,
0.023507,
0.023506,
0.023506,
0.001812,
0.023507
] | {
"original_mp_id": "mp-2224773",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.52921,
0.529209,
0.563813,
0.737497,
0.767599,
-0.486865,
-0.538399,
-0.538399,
-0.538399,
-0.486866,
-0.538399
] | {
"partial_charges": [
1.416276,
1.416276,
1.256999,
1.269454,
1.391135,
-1.060501,
-1.157284,
-1.157284,
-1.157284,
-1.060502,
-1.157284
],
"bond_order_sums": [
1.611174,
1.611174,
1.466324,
3.037772,
2.88314,
2.12986,
2.459889,
2.459889... |
{
"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 14:40:12.959276+00:00",
"license": null
} | 2 | [
"Co",
"Si"
] | 2 | {
"Co": 1,
"Si": 1
} | {
"Co": 1,
"Si": 1
} | CoSi | AB | Co-Si | 24.945449 | 5.792557 | 12.472725 | {
"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": [
[
2.8754757376,
0,
0
],
[
-1.1106102913,
3.1659730595,
0
],
[
-0.0326563252,
-0.0633252678,
2.7401504434
... | -13.106606 | [
[
0.05767308,
0.10409382,
-0.04820868
],
[
-0.05767308,
-0.10409382,
0.04820868
]
] | [
-13.63985117,
-52.73192464,
-137.03661166,
30.90406349,
12.70383909,
-6.80780048
] | matpes-20240214_22746_78 | 0 | PBE | null | -5.307314 | [
0.1283969795,
0.1283969795
] | [
9.39483,
3.60517
] | [
0.411396,
-0.015483
] | {
"original_mp_id": "mp-22746",
"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"
} | [
0.453119,
-0.453119
] | {
"partial_charges": [
-0.000616,
0.000616
],
"bond_order_sums": [
3.868568,
4.336957
],
"spin_moments": [
0.408365,
-0.012453
],
"dipoles": [
[
0.031051,
-0.02929,
-0.002363
],
[
-0.037907,
0.051849,
0.003674
]
],
"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 14:40:33.137006+00:00",
"license": null
} | 4 | [
"Li",
"Ru",
"Tm"
] | 3 | {
"Li": 1,
"Tm": 2,
"Ru": 1
} | {
"Li": 1,
"Tm": 2,
"Ru": 1
} | LiTm2Ru | ABC2 | Li-Ru-Tm | 75.999424 | 9.742182 | 18.999856 | {
"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": [
[
5.5068817523,
0,
0
],
[
-3.4603128829,
5.1499389908,
0
],
[
0.9890124616,
-1.6701176642,
2.6798005258
... | -18.062103 | [
[
0.10796567,
0.5509986,
-0.23843945
],
[
0.71550358,
0.96263859,
0.84519699
],
[
-0.29905007,
-0.43976325,
-0.51770105
],
[
-0.52441918,
-1.07387393,
-0.08905649
]
] | [
63.42466835,
99.53640987,
64.43671134,
-22.48437919,
40.4857251,
31.90400655
] | matpes-20240214_862614_13 | 0 | PBE | null | -2.966408 | [
0.6100077167,
1.467302416,
0.7421839648,
1.1983954908
] | [
2.226129,
22.292531,
22.326499,
16.15484
] | [
-0.001397,
1.364682,
-1.388533,
-0.019881
] | {
"original_mp_id": "mp-862614",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 911,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.062284,
0.119346,
0.114092,
-0.171153
] | {
"partial_charges": [
0.54675,
0.50789,
0.441114,
-1.495753
],
"bond_order_sums": [
1.055761,
3.18003,
3.301056,
4.546432
],
"spin_moments": [
-0.00122,
1.382227,
-1.414974,
-0.011163
],
"dipoles": [
[
-0.046639,
-0.053818,
-0.000462
... |
{
"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 14:41:37.409999+00:00",
"license": null
} | 25 | [
"Mg",
"O",
"V"
] | 3 | {
"Mg": 1,
"V": 8,
"O": 16
} | {
"Mg": 1,
"V": 8,
"O": 16
} | MgV8O16 | AB8C16 | Mg-O-V | 318.365197 | 3.587591 | 12.734608 | {
"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": [
[
5.202327,
0.124752,
-0.000776
],
[
0.139064,
5.898259,
-0.000997
],
[
-0.001666,
-0.001876,
10.381252
... | -208.286982 | [
[
0.15062647,
0.01416657,
-0.00131409
],
[
0.34928114,
-0.38718376,
-0.11098829
],
[
0.35105579,
-0.38176151,
0.11923939
],
[
0.03381075,
0.47273555,
0.06536252
],
[
0.0318103,
0.47631344,
-0.06682288
],
[
-0.29321063,
0.1835543... | [
-85.30844143,
-69.1802339,
-20.12798883,
-0.05434996,
-0.11727891,
-21.99173614
] | mp-1234451 | 0 | PBE | -2.23399 | -6.185116 | [
0.1512969002,
0.5331294208,
0.5321654351,
0.4784290188,
0.4820287186,
0.5148217015,
0.2570672161,
0.2624990818,
0.51611574,
0.4886411196,
0.4858216884,
0.5089492958,
0.5059062617,
0.6855005049,
0.6735053209,
0.3832080507,
0.3791039237,
0.6229917585,
0.6338682678,
0.6785576182,
... | [
6.261818,
9.021062,
9.020182,
9.010221,
9.010585,
8.989125,
9.107563,
9.107323,
8.98873,
7.058683,
7.053313,
7.042368,
7.046544,
7.03538,
7.031383,
7.195629,
7.195843,
7.030442,
7.018568,
7.167988,
7.191257,
7.190302,
7.176579,
7.015282,
7.033832
] | [
0.002313,
1.280056,
1.279951,
1.113483,
1.11692,
1.038398,
1.468954,
1.466082,
1.03799,
-0.000528,
-0.000631,
0.006247,
0.006391,
0.020138,
0.020186,
0.027427,
0.027449,
0.013504,
0.004339,
0.010337,
0.017733,
0.017558,
0.010366,
0.004111,
0.013589
] | {
"original_mp_id": "mp-1234451",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.751977,
1.224481,
1.224564,
1.245931,
1.244599,
1.265121,
1.139575,
1.138859,
1.264897,
-0.651975,
-0.651831,
-0.65203,
-0.651656,
-0.651465,
-0.651863,
-0.666929,
-0.667235,
-0.653286,
-0.648379,
-0.659567,
-0.666481,
-0.666751,
-0.65935,
-0.648199,
-0.653006
] | {
"partial_charges": [
1.555151,
1.811751,
1.81194,
1.809687,
1.808292,
1.819111,
1.626296,
1.625324,
1.819069,
-0.949768,
-0.949417,
-0.921354,
-0.9214,
-0.902371,
-0.902575,
-1.096277,
-1.096848,
-0.91636,
-0.898024,
-1.063143,
-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 14:41:39.944688+00:00",
"license": null
} | 10 | [
"Ca",
"O",
"Pd",
"W"
] | 4 | {
"Ca": 2,
"Pd": 1,
"W": 1,
"O": 6
} | {
"Ca": 2,
"Pd": 1,
"W": 1,
"O": 6
} | Ca2PdWO6 | ABC2D6 | Ca-O-Pd-W | 164.635973 | 4.704294 | 16.463597 | {
"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": [
[
5.4392169667,
0,
0
],
[
0.9181250823,
6.1133734491,
0
],
[
1.0714759856,
1.035271119,
4.9511653079
... | -72.116096 | [
[
-0.44995137,
0.47098035,
0.48199509
],
[
0.31255511,
-0.10470145,
-0.03594575
],
[
-0.50082176,
-0.15115229,
-0.63161398
],
[
-0.61844447,
-1.32894539,
-0.81644222
],
[
1.20930867,
-0.14314863,
0.31605647
],
[
-1.66781778,
-0.... | [
-9.73724839,
2.60274978,
6.14121101,
61.86921648,
-47.89850771,
-25.01369545
] | matpes-20240214_19159_2 | 0.7293 | PBE | null | -5.67365 | [
0.8103073443,
0.3315798356,
0.8201253988,
1.677840073,
1.2580980414,
1.8174989675,
1.1363734976,
1.5514126475,
1.2108964161,
0.7334530202
] | [
8.4083,
8.415303,
9.30497,
11.162506,
7.069512,
7.097016,
7.197825,
7.142269,
7.088229,
7.11407
] | [
-0.000001,
0.000004,
0.000005,
0.000007,
0.000007,
0.000012,
0.000014,
0.000009,
0.000011,
0.00001
] | {
"original_mp_id": "mp-19159",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 296,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.799768,
0.782446,
0.779067,
1.613988,
-0.605506,
-0.717039,
-0.694491,
-0.671224,
-0.621984,
-0.665026
] | {
"partial_charges": [
1.458792,
1.438165,
0.544363,
2.384073,
-0.919448,
-0.958964,
-1.041949,
-1.010345,
-0.938818,
-0.955869
],
"bond_order_sums": [
1.391656,
1.496324,
3.146403,
4.718159,
2.070874,
2.289842,
1.717456,
1.991468,
1.8020... |
{
"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 14:41:02.135478+00:00",
"license": null
} | 7 | [
"C",
"Ca"
] | 2 | {
"Ca": 1,
"C": 6
} | {
"Ca": 1,
"C": 6
} | CaC6 | AB6 | C-Ca | 133.561046 | 1.394243 | 19.080149 | {
"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": [
[
3.5180795854,
0,
0
],
[
-0.0534581971,
7.6965485891,
0
],
[
-0.177602438,
0.6817916762,
4.9326254093
... | -51.459565 | [
[
-0.22786438,
-0.95237021,
-0.13047612
],
[
-0.05244591,
0.32015277,
0.86370046
],
[
0.20882409,
0.06352895,
-0.64233706
],
[
0.83756329,
-1.04569262,
0.2703477
],
[
0.15946255,
0.03342878,
-0.52695998
],
[
0.0420444,
0.3021793... | [
-2.46822859,
7.5096826,
28.46972167,
0.10027567,
2.07913527,
6.65551634
] | matpes-20240214_1206211_9 | 0 | PBE | null | -6.265242 | [
0.9879044541,
0.9226195609,
0.6784101464,
1.3667747434,
0.5515728499,
0.3144190152,
1.606090292
] | [
8.47534,
4.622107,
4.736971,
3.903283,
4.151347,
4.248291,
3.862662
] | [
0.000108,
0.000842,
0.000886,
0.007007,
-0.001652,
0.005117,
-0.002116
] | {
"original_mp_id": "mp-1206211",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.555795,
-0.270953,
-0.309593,
0.03394,
0.021468,
-0.008975,
-0.021682
] | {
"partial_charges": [
1.150656,
-0.508935,
-0.558925,
0.054148,
0.002171,
-0.042888,
-0.096227
],
"bond_order_sums": [
1.623672,
3.578494,
3.661207,
4.069076,
4.21877,
4.266811,
4.186915
],
"spin_moments": [
0.000193,
0.000835,
0.000911,
... |
{
"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 14:41:15.109009+00:00",
"license": null
} | 5 | [
"Al",
"Pd"
] | 2 | {
"Al": 3,
"Pd": 2
} | {
"Al": 3,
"Pd": 2
} | Al3Pd2 | A2B3 | Al-Pd | 79.474904 | 6.1383 | 15.894981 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.21215347,
0.00000202,
-0.000001
],
[
-2.10607572,
3.64783265,
0.000001
],
[
-0.00000101,
0.00000101,
... | -25.479128 | [
[
0,
0,
0
],
[
1e-8,
-1e-8,
-0.0333275
],
[
-1e-8,
1e-8,
0.0333275
],
[
-1e-8,
1e-8,
0.04189667
],
[
1e-8,
-1e-8,
-0.04189667
]
] | [
29.01467933,
29.01470717,
31.86923165,
0.0000102,
-0.00001311,
0.00002199
] | mp-10901 | 0 | PBE | -0.76285 | -4.375704 | [
0,
0.0333275,
0.0333275,
0.04189667,
0.04189667
] | [
1.305764,
1.390048,
1.388923,
12.458091,
12.457174
] | [
0.000001,
0,
0,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-10901",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.540116,
-0.408333,
-0.408326,
0.678387,
0.678388
] | {
"partial_charges": [
0.416482,
0.247717,
0.247725,
-0.455963,
-0.455961
],
"bond_order_sums": [
3.237846,
3.259848,
3.259846,
4.020326,
4.020324
],
"spin_moments": [
0,
0,
0,
-0.000001,
-0.000001
],
"dipoles": [
[
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 14:41:16.594941+00:00",
"license": null
} | 10 | [
"Ge",
"O",
"Sr",
"Tb"
] | 4 | {
"Sr": 2,
"Tb": 1,
"Ge": 1,
"O": 6
} | {
"Sr": 2,
"Tb": 1,
"Ge": 1,
"O": 6
} | Sr2TbGeO6 | ABC2D6 | Ge-O-Sr-Tb | 203.122837 | 4.110429 | 20.312284 | {
"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": [
[
3.2225048629,
0,
0
],
[
-1.2453137747,
6.2029841849,
0
],
[
0.6289023202,
0.8078689482,
10.1616562238
... | -70.082194 | [
[
-0.14938021,
-0.23606859,
0.78951474
],
[
0.37892519,
0.18240586,
-1.07081322
],
[
0.23056385,
0.29274479,
-0.04411081
],
[
0.00541112,
0.36109327,
-1.0001535
],
[
0.48787529,
0.6022773,
0.79562923
],
[
0.07748942,
-0.02430529... | [
-28.63938973,
11.43372043,
1.57003264,
-11.58067875,
8.33282358,
50.3468547
] | matpes-20240214_1520630_1 | 0 | PBE | null | -5.350818 | [
0.8374821497,
1.1504334616,
0.375239876,
1.0633553749,
1.1107592522,
0.1669592708,
1.1748565459,
0.6923771857,
0.507422199,
1.6972006999
] | [
8.403518,
8.464811,
16.8648,
11.795056,
7.256456,
7.229396,
7.230684,
7.24915,
7.254208,
7.251919
] | [
-0.003402,
-0.012147,
-6.180907,
0.001969,
-0.210811,
-0.077682,
-0.273939,
-0.008476,
-0.030862,
-0.203346
] | {
"original_mp_id": "mp-1520630",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 381,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.008382,
1.027695,
1.483587,
0.609779,
-0.884245,
-0.567111,
-0.798288,
-0.440029,
-0.571989,
-0.867781
] | {
"partial_charges": [
1.505554,
1.403273,
2.13069,
1.59225,
-1.217235,
-1.00098,
-1.222249,
-0.938678,
-1.047406,
-1.205218
],
"bond_order_sums": [
1.715343,
1.88101,
2.550781,
3.723314,
1.731095,
1.878357,
1.614452,
1.933002,
1.876436,
... |
{
"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 14:40:55.120109+00:00",
"license": null
} | 2 | [
"C",
"Hf"
] | 2 | {
"Hf": 1,
"C": 1
} | {
"Hf": 1,
"C": 1
} | HfC | AB | C-Hf | 34.407203 | 9.193827 | 17.203601 | {
"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": [
[
4.0693166525,
0,
0
],
[
0.1596616942,
3.1698245048,
0
],
[
1.6712324907,
-0.6429836832,
2.6674277269
... | -17.658192 | [
[
0.88470035,
0.61064387,
1.64659497
],
[
-0.88470035,
-0.61064387,
-1.64659497
]
] | [
153.65126967,
-1.05928112,
-81.30763688,
-75.87598096,
176.24916392,
-3.48048103
] | matpes-20240214_1001918_31 | 0 | PBE | null | -6.451225 | [
1.966432211,
1.966432211
] | [
8.415593,
5.584407
] | [
-0.000137,
-0.000044
] | {
"original_mp_id": "mp-1001918",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 783,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.583496,
-0.583496
] | {
"partial_charges": [
1.152961,
-1.152961
],
"bond_order_sums": [
4.250076,
3.571628
],
"spin_moments": [
-0.000204,
0.000023
],
"dipoles": [
[
-0.029613,
0.01038,
0.015273
],
[
-0.05446,
-0.007487,
0.05679
]
],
"rsquared_mom... |
{
"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 14:41:31.467305+00:00",
"license": null
} | 5 | [
"B",
"O",
"Te"
] | 3 | {
"B": 1,
"Te": 1,
"O": 3
} | {
"B": 1,
"Te": 1,
"O": 3
} | BTeO3 | ABC3 | B-O-Te | 88.637291 | 3.492207 | 17.727458 | {
"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": [
[
4.4258362473,
0,
0
],
[
-0.3477299656,
4.6899516698,
0
],
[
-0.4921189676,
0.4858479748,
4.2702447485
... | -29.48524 | [
[
0.54552138,
1.17516604,
-0.98062337
],
[
0.06990115,
0.81159411,
-0.57785278
],
[
-0.9746729,
-1.59528522,
-0.69522542
],
[
-0.69450871,
0.4680695,
0.93580227
],
[
1.05375908,
-0.85954443,
1.3178993
]
] | [
-38.10165136,
-36.62545158,
-62.73508895,
-44.84846836,
-71.09530781,
13.86482096
] | matpes-20240214_1183194_10 | 0 | PBE | null | -4.779207 | [
1.6248787621,
0.9987417111,
1.9945577404,
1.255849232,
1.8936956965
] | [
0.815709,
4.259769,
7.255939,
7.398518,
7.270065
] | [
0.015671,
0.528363,
0.060644,
0.14706,
0.070601
] | {
"original_mp_id": "mp-1183194",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.071109,
0.848279,
-0.29458,
-0.327578,
-0.297231
] | {
"partial_charges": [
0.878744,
1.210253,
-0.661016,
-0.774596,
-0.653384
],
"bond_order_sums": [
3.200241,
3.218811,
2.222022,
2.070284,
2.299229
],
"spin_moments": [
0.029158,
0.615323,
0.033737,
0.103749,
0.04037
],
"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 14:40:30.106622+00:00",
"license": null
} | 4 | [
"Al",
"Ca",
"Cd"
] | 3 | {
"Ca": 2,
"Al": 1,
"Cd": 1
} | {
"Ca": 2,
"Al": 1,
"Cd": 1
} | Ca2AlCd | ABC2 | Al-Ca-Cd | 123.722686 | 2.946662 | 30.930672 | {
"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": [
[
3.5260068313,
0,
0
],
[
-1.9193647577,
6.7590678091,
0
],
[
-0.2363607382,
-1.6869516537,
5.1913389796
... | -6.878142 | [
[
-0.1696969,
-0.09045435,
0.52216766
],
[
0.5770911,
0.79088335,
-0.1724132
],
[
-0.51797215,
0.07060353,
-0.06983665
],
[
0.11057794,
-0.77103254,
-0.27991781
]
] | [
1.0070519,
-9.61056041,
41.15581137,
-27.32777846,
12.80954163,
12.37378343
] | matpes-20240214_1095982_13 | 0 | PBE | null | -1.648935 | [
0.5564513388,
0.9941111218,
0.5274060715,
0.8276911495
] | [
9.303611,
9.370104,
3.642471,
12.683814
] | [
0.000267,
0.000331,
-0.000086,
-0.000058
] | {
"original_mp_id": "mp-1095982",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 492,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.062636,
0.058749,
-0.32752,
0.206134
] | {
"partial_charges": [
0.382157,
0.32592,
-0.397215,
-0.310862
],
"bond_order_sums": [
2.312975,
2.045528,
2.956901,
2.765862
],
"spin_moments": [
0.000314,
0.00034,
-0.000139,
-0.000062
],
"dipoles": [
[
0.094921,
-0.242087,
-0.071104
... |
{
"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 14:41:01.035382+00:00",
"license": null
} | 6 | [
"Ho",
"Mn"
] | 2 | {
"Ho": 2,
"Mn": 4
} | {
"Ho": 1,
"Mn": 2
} | HoMn2 | AB2 | Ho-Mn | 111.86087 | 8.158828 | 18.643478 | {
"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": [
[
2.9879623158,
0,
0
],
[
1.6538461928,
3.7334778815,
0
],
[
1.2019584487,
0.9945995625,
10.0274266807
... | -45.41505 | [
[
0.17792673,
-0.11131491,
-0.41953129
],
[
0.02499922,
0.26794012,
0.5054965
],
[
-0.67324537,
0.97912899,
-0.47708848
],
[
0.58393089,
-0.77640222,
1.63585571
],
[
-0.48981276,
0.20634058,
-0.30985781
],
[
0.37620129,
-0.56569... | [
-6.65955536,
20.43434519,
72.49353932,
-4.10355299,
-13.8288178,
-20.98491711
] | matpes-20240214_2769_1 | 0 | PBE | null | -2.704852 | [
0.4691006648,
0.572663584,
1.2804555147,
1.9025770932,
0.6152274679,
1.1556496304
] | [
20.481295,
20.441592,
13.043041,
13.174097,
13.419824,
13.440151
] | [
-3.686596,
-3.538857,
-1.470572,
0.192059,
-2.242441,
1.80706
] | {
"original_mp_id": "mp-2769",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 39,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.154826,
0.153562,
-0.025141,
-0.064209,
-0.105316,
-0.113723
] | {
"partial_charges": [
0.2665,
0.284619,
0.049141,
-0.02614,
-0.288095,
-0.286024
],
"bond_order_sums": [
3.356757,
3.381861,
4.270963,
4.550622,
4.091753,
4.356341
],
"spin_moments": [
-4.336017,
-4.313461,
-0.905805,
0.171535,
-1.404806,
... |
{
"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 14:40:32.906125+00:00",
"license": null
} | 4 | [
"Cr",
"Na",
"O"
] | 3 | {
"Na": 1,
"Cr": 1,
"O": 2
} | {
"Na": 1,
"Cr": 1,
"O": 2
} | NaCrO2 | ABC2 | Cr-Na-O | 46.824143 | 3.79403 | 11.706036 | {
"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": [
[
3.1522903677,
0,
0
],
[
-0.6270471919,
2.7899519877,
0
],
[
-0.2274943064,
0.7313838084,
5.3241084456
... | -26.935528 | [
[
-0.12191533,
-0.34228015,
0.27025719
],
[
0.43607657,
-0.74344425,
0.26371663
],
[
-0.00943035,
0.7256041,
-1.08420253
],
[
-0.3047309,
0.3601203,
0.5502287
]
] | [
-18.06479771,
-31.62894594,
70.1999252,
8.68551836,
14.15211851,
-86.51037749
] | matpes-20240214_1179963_22 | 0 | PBE | null | -4.541731 | [
0.4528332999,
0.9013426589,
1.3046399379,
0.7247752577
] | [
6.159109,
10.400222,
7.184675,
7.255994
] | [
0.011109,
2.815476,
0.079843,
0.093221
] | {
"original_mp_id": "mp-1179963",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.65044,
0.844285,
-0.763419,
-0.731307
] | {
"partial_charges": [
0.844819,
1.501187,
-1.119788,
-1.226217
],
"bond_order_sums": [
0.703377,
2.808895,
2.072902,
2.147325
],
"spin_moments": [
0.004093,
2.861558,
0.052889,
0.081108
],
"dipoles": [
[
0.002281,
0.005624,
0.004388
... |
{
"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 14:40:51.144369+00:00",
"license": null
} | 2 | [
"C",
"Mo"
] | 2 | {
"Mo": 1,
"C": 1
} | {
"Mo": 1,
"C": 1
} | MoC | AB | C-Mo | 21.004048 | 8.534372 | 10.502024 | {
"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": [
[
2.9392434512,
0,
0
],
[
-1.5503607919,
2.7894673613,
0
],
[
-1.5879961142,
0.8768875071,
2.5618054876
... | -19.625295 | [
[
-0.39022647,
-0.99270515,
0.29809728
],
[
0.39022647,
0.99270515,
-0.29809728
]
] | [
153.25037952,
-84.92527943,
4.20942615,
8.14373412,
37.29422168,
34.62561294
] | matpes-20240214_2746_33 | 0 | PBE | null | -6.880172 | [
1.1075207452,
1.1075207452
] | null | null | {
"original_mp_id": "mp-2746",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 251,
"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 14:41:35.460405+00:00",
"license": null
} | 16 | [
"Al",
"Mg",
"Rb"
] | 3 | {
"Rb": 1,
"Mg": 14,
"Al": 1
} | {
"Rb": 1,
"Mg": 14,
"Al": 1
} | RbMg14Al | ABC14 | Al-Mg-Rb | 393.776567 | 1.909098 | 24.611035 | {
"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": [
[
6.52171724,
-0.05446577,
0
],
[
-3.30802736,
5.72967081,
0
],
[
0,
0,
10.58905829
]
],
"p... | -23.46567 | [
[
-0.0071707,
-0.00414001,
0
],
[
-0.05554067,
-0.03206642,
0
],
[
-0.00275793,
-0.00159229,
0
],
[
-0.00832795,
-0.00276572,
0
],
[
0.0631501,
-0.03770276,
0
],
[
-0.00655916,
-0.00582935,
0
],
[
-0.0010765,
0.0... | [
1.11778766,
2.48760987,
-8.99861037,
0,
0,
-1.18630118
] | mp-1028262 | 0 | PBE | 0.15055 | -1.434235 | [
0.0082800134,
0.0641328412,
0.0031845824,
0.0087751899,
0.0735488494,
0.0087751867,
0.0735488485,
0.0737135762,
0.0737135762,
0.0737135827,
0.0737135827,
0.031503655,
0.031503655,
0.074141266,
0.074141266,
0.0026999343
] | [
8.636756,
7.894579,
7.911459,
7.827676,
7.998291,
7.826442,
8.001546,
7.921082,
7.921082,
7.923822,
7.923822,
7.636555,
7.636555,
8.15645,
8.15645,
4.627429
] | [
0,
0,
0.000002,
0.000001,
0.000002,
0.000001,
0.000002,
0,
0,
0,
0,
0.000002,
0.000002,
0.000001,
0.000001,
-0.000004
] | {
"original_mp_id": "mp-1028262",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.385505,
0.001985,
0.002195,
0.013211,
0.001272,
0.013196,
0.001272,
0.010149,
0.010149,
0.010144,
0.010144,
0.036569,
0.036569,
-0.011956,
-0.011956,
-0.508451
] | {
"partial_charges": [
0.29423,
-0.005624,
0.006189,
0.100853,
0.004302,
0.100825,
0.004298,
0.050951,
0.050951,
0.050948,
0.050948,
0.066711,
0.066711,
-0.057912,
-0.057912,
-0.726466
],
"bond_order_sums": [
1.773592,
2.023367,
2.015835,... |
{
"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 14:41:20.517943+00:00",
"license": null
} | 4 | [
"In",
"Ir",
"Li"
] | 3 | {
"Li": 2,
"In": 1,
"Ir": 1
} | {
"Li": 2,
"In": 1,
"Ir": 1
} | Li2InIr | ABC2 | In-Ir-Li | 61.52955 | 8.660802 | 15.382387 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.83763384,
0,
2.21565845
],
[
1.27921027,
3.61815604,
2.21565845
],
[
0,
0,
4.43131791
]
],
... | -16.331424 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
20.17298489,
20.17298665,
20.17298534,
-0.00000188,
-0.00000265,
-0.00000563
] | mp-31443 | 0 | PBE | -0.280132 | -3.528016 | [
0,
0,
0,
0
] | [
2.168114,
2.169417,
12.987639,
10.67483
] | [
0,
0.000001,
0.000002,
-0.000004
] | {
"original_mp_id": "mp-31443",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.147307,
0.058941,
-0.294395,
0.088147
] | {
"partial_charges": [
0.653433,
0.655251,
0.017865,
-1.326549
],
"bond_order_sums": [
0.687522,
0.738728,
4.560838,
4.990371
],
"spin_moments": [
-0.000001,
0,
0.000002,
-0.000002
],
"dipoles": [
[
0,
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 14:41:21.639303+00:00",
"license": null
} | 2 | [
"Se",
"Tm"
] | 2 | {
"Tm": 1,
"Se": 1
} | {
"Tm": 1,
"Se": 1
} | TmSe | AB | Se-Tm | 59.448612 | 6.924266 | 29.724306 | {
"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": [
[
4.317459763,
0,
0
],
[
-0.5923867689,
3.7387757979,
0
],
[
-0.1709665304,
-0.1994849617,
3.6828497279
... | -10.058513 | [
[
0.14168833,
0.18448819,
-0.21504023
],
[
-0.14168833,
-0.18448819,
0.21504023
]
] | [
-71.29872075,
59.4931446,
10.36036593,
-32.33385851,
15.72259526,
-20.15171265
] | matpes-20240214_2822_4 | 0 | PBE | null | -3.584957 | [
0.3167866405,
0.3167866405
] | [
21.676445,
7.323554
] | [
1.202534,
-0.007786
] | {
"original_mp_id": "mp-2822",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 13,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.495474,
-0.495474
] | {
"partial_charges": [
1.140433,
-1.140433
],
"bond_order_sums": [
2.39371,
2.729351
],
"spin_moments": [
1.200538,
-0.005789
],
"dipoles": [
[
0.00954,
-0.009752,
0.005495
],
[
0.00496,
-0.045947,
0.025072
]
],
"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 14:41:23.475561+00:00",
"license": null
} | 4 | [
"Au",
"Pm",
"Pu"
] | 3 | {
"Pm": 1,
"Pu": 1,
"Au": 2
} | {
"Pm": 1,
"Pu": 1,
"Au": 2
} | PmPuAu2 | ABC2 | Au-Pm-Pu | 100.974926 | 12.875385 | 25.243731 | {
"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": [
[
5.9693870461,
0,
0
],
[
2.4192440954,
2.9778191802,
0
],
[
1.5130232232,
-0.5055099735,
5.6804858353
... | -30.001978 | [
[
0.25675168,
0.13157943,
-0.05919991
],
[
-0.10699788,
0.15469501,
-0.01357023
],
[
-0.03268265,
0.25211346,
0.40562223
],
[
-0.11707115,
-0.53838789,
-0.33285209
]
] | [
19.93888036,
33.58725571,
19.09581888,
-14.73801045,
1.97307731,
19.47815037
] | matpes-20240214_1186639_34 | 0 | PBE | null | -3.537837 | [
0.2945151964,
0.1885821932,
0.4787052807,
0.6437062126
] | [
13.75,
14.920145,
12.15723,
12.172625
] | [
-4.435975,
5.449451,
0.149605,
0.0209
] | {
"original_mp_id": "mp-1186639",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 561,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.017128,
0.078764,
-0.050951,
-0.044941
] | {
"partial_charges": [
0.8536,
0.682763,
-0.750762,
-0.785601
],
"bond_order_sums": [
2.968612,
3.494269,
3.844149,
3.757072
],
"spin_moments": [
-4.498835,
5.62234,
0.045934,
0.014541
],
"dipoles": [
[
0.042697,
-0.053643,
0.090873
... |
{
"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 14:42:07.006792+00:00",
"license": null
} | 2 | [
"Tl",
"Yb"
] | 2 | {
"Yb": 1,
"Tl": 1
} | {
"Yb": 1,
"Tl": 1
} | YbTl | AB | Tl-Yb | 62.421234 | 10.040271 | 31.210617 | {
"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": [
[
4.6697269221,
0,
0
],
[
1.0970589925,
3.5764503859,
0
],
[
-0.782200438,
-1.4466105085,
3.7375642183
... | -6.073768 | [
[
-0.58351906,
0.33063451,
0.56823097
],
[
0.58351906,
-0.33063451,
-0.56823097
]
] | [
33.15614567,
-13.81814633,
-0.91807897,
27.04601591,
-36.52326921,
-19.57303753
] | matpes-20240214_11576_16 | 0 | PBE | null | -2.02698 | [
0.8790336216,
0.8790336216
] | [
22.881209,
14.118791
] | [
0.000004,
0.000008
] | {
"original_mp_id": "mp-11576",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 272,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.267942,
-0.267942
] | {
"partial_charges": [
0.815829,
-0.815829
],
"bond_order_sums": [
2.521546,
2.984937
],
"spin_moments": [
0.000004,
0.000008
],
"dipoles": [
[
0.009297,
-0.004089,
-0.003301
],
[
0.025361,
-0.014088,
-0.024595
]
],
"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 14:41:09.655884+00:00",
"license": null
} | 3 | [
"As",
"Rh"
] | 2 | {
"As": 1,
"Rh": 2
} | {
"As": 1,
"Rh": 2
} | AsRh2 | AB2 | As-Rh | 48.842698 | 9.544261 | 16.280899 | {
"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": [
[
4.1427093099,
0,
0
],
[
2.0963718848,
3.5522126191,
0
],
[
2.0674691709,
1.1584277058,
3.3190686294
... | -20.512325 | [
[
-0.22698105,
0.10232859,
-0.1085067
],
[
0.17592726,
0.15368127,
0.15199787
],
[
0.05105379,
-0.25600987,
-0.04349117
]
] | [
-67.03490059,
-53.38676414,
-52.22009381,
12.03161149,
5.43221219,
-4.97918154
] | matpes-20240214_2302_1 | 0 | PBE | null | -5.310213 | [
0.2715975724,
0.2786964048,
0.2646488709
] | [
4.780947,
15.112306,
15.106748
] | [
-0.000044,
-0.000135,
-0.000127
] | {
"original_mp_id": "mp-2302",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.496939,
0.248382,
0.248557
] | {
"partial_charges": [
-0.069228,
0.034378,
0.034849
],
"bond_order_sums": [
4.8633,
3.972063,
3.973538
],
"spin_moments": [
-0.00004,
-0.000146,
-0.000121
],
"dipoles": [
[
-0.004642,
0.00226,
-0.002289
],
[
0.004569,
0.002029,... |
{
"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 14:41:10.163698+00:00",
"license": null
} | 2 | [
"Rb"
] | 1 | {
"Rb": 2
} | {
"Rb": 1
} | Rb | A | Rb | 190.611953 | 1.489126 | 95.305976 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.53817626,
-4.44471898,
0
],
[
2.53817626,
4.44471898,
0
],
[
0,
0,
8.4480028
]
],
"pbc"... | -1.877061 | [
[
0,
0.00401614,
0
],
[
0,
-0.00401614,
0
]
] | [
-1.08076932,
-1.20100857,
-1.21573049,
0,
0,
0
] | mp-975204 | 0 | PBE | 0.005001 | -0.77659 | [
0.00401614,
0.00401614
] | [
9.000173,
8.999827
] | [
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-975204",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.000001,
0.000001
] | {
"partial_charges": [
-0.000001,
0.000001
],
"bond_order_sums": [
0.810804,
0.810804
],
"spin_moments": [
-0.000003,
-0.000003
],
"dipoles": [
[
0,
-0.003987,
0
],
[
0,
0.003987,
0
]
],
"rsquared_moments": [
52.830854,
... |
{
"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 14:40:37.628143+00:00",
"license": null
} | 5 | [
"Na",
"O",
"Rb"
] | 3 | {
"Rb": 1,
"Na": 1,
"O": 3
} | {
"Rb": 1,
"Na": 1,
"O": 3
} | RbNaO3 | ABC3 | Na-O-Rb | 99.415301 | 2.613289 | 19.88306 | {
"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": [
[
4.2818830383,
0,
0
],
[
-1.9663334606,
4.2541410521,
0
],
[
0.9573097335,
-0.6825877402,
5.457660861
... | -18.628998 | [
[
0.12804846,
-0.51133023,
0.01320385
],
[
-0.39431575,
-0.44919494,
0.16614488
],
[
1.34033881,
-1.55599609,
1.9739729
],
[
1.86591969,
-0.73039233,
-3.37153338
],
[
-2.9399912,
3.2469136,
1.21821176
]
] | [
45.24616852,
76.94348926,
82.66457014,
52.81076755,
-56.4494826,
-57.17659502
] | matpes-20240214_975274_15 | 0.3874 | PBE | null | -2.71955 | [
0.5272848887,
0.6203749882,
2.8485436573,
3.9220360245,
4.546431136
] | [
8.184308,
6.121397,
6.266958,
6.663651,
6.763686
] | [
0.026208,
0.006307,
0.631037,
0.594726,
0.741736
] | {
"original_mp_id": "mp-975274",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 282,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.798192,
0.689949,
-0.352149,
-0.529753,
-0.606239
] | {
"partial_charges": [
0.776256,
0.854492,
-0.133376,
-0.693389,
-0.803983
],
"bond_order_sums": [
0.976284,
0.480778,
2.719715,
1.962668,
1.749614
],
"spin_moments": [
0.037011,
0.009776,
0.63292,
0.588405,
0.731902
],
"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 14:41:15.380888+00:00",
"license": null
} | 4 | [
"Al",
"Au",
"Sc"
] | 3 | {
"Sc": 2,
"Al": 1,
"Au": 1
} | {
"Sc": 2,
"Al": 1,
"Au": 1
} | Sc2AlAu | ABC2 | Al-Au-Sc | 78.687139 | 6.623404 | 19.671785 | {
"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": [
[
4.8571110181,
0,
0
],
[
0.7276792548,
6.6536871693,
0
],
[
-2.0861442356,
-0.2848208184,
2.434800298
... | -21.399866 | [
[
-0.25824882,
-0.29103165,
0.1129095
],
[
0.54670499,
0.13007524,
-0.28697534
],
[
-0.2708895,
0.29204452,
0.33139557
],
[
-0.01756667,
-0.1310881,
-0.15732974
]
] | [
31.51734095,
18.79839765,
21.71672687,
56.44499979,
-16.75633563,
-63.80014216
] | matpes-20240214_1097575_11 | 0 | PBE | null | -4.184752 | [
0.4051424805,
0.6309998098,
0.5181642082,
0.2055366754
] | [
9.646395,
9.666926,
4.022696,
12.663983
] | [
0.003102,
0.002651,
0.00145,
0.00181
] | {
"original_mp_id": "mp-1097575",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.236386,
0.247378,
-0.539311,
0.055548
] | {
"partial_charges": [
0.865871,
0.877261,
-0.690608,
-1.052524
],
"bond_order_sums": [
2.59399,
2.657115,
3.218487,
3.631545
],
"spin_moments": [
0.003418,
0.002904,
0.001037,
0.001654
],
"dipoles": [
[
-0.007818,
0.11763,
0.020079
... |
{
"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 14:41:42.951866+00:00",
"license": null
} | 8 | [
"Co",
"P"
] | 2 | {
"Co": 4,
"P": 4
} | {
"Co": 1,
"P": 1
} | CoP | AB | Co-P | 89.843214 | 6.646869 | 11.230402 | {
"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": [
[
3.24873588,
0,
0
],
[
0,
5.02574598,
0
],
[
0,
0,
5.50263036
]
],
"pbc": [
true,
... | -54.437639 | [
[
0,
0.11170375,
0.09885537
],
[
0,
-0.11170375,
-0.09885537
],
[
0,
0.11170375,
-0.09885537
],
[
0,
-0.11170375,
0.09885537
],
[
0,
-0.07662402,
-0.07963788
],
[
0,
0.07662402,
0.07963788
],
[
0,
-0.07662402,
... | [
36.98965176,
47.63768064,
46.377243,
0,
0,
0
] | mp-22270 | 0 | PBE | -0.587196 | -5.028034 | [
0.1491647141,
0.1491647141,
0.1491647141,
0.1491647141,
0.1105143989,
0.1105143989,
0.1105143989,
0.1105143989
] | [
8.834614,
8.834614,
8.834614,
8.834614,
5.165386,
5.165386,
5.165386,
5.165386
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000001,
0.000001,
0.000001,
0.000001
] | {
"original_mp_id": "mp-22270",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.476106,
0.476106,
0.476106,
0.476107,
-0.476106,
-0.476107,
-0.476106,
-0.476107
] | {
"partial_charges": [
0.159575,
0.159575,
0.159575,
0.159576,
-0.159574,
-0.159577,
-0.159574,
-0.159576
],
"bond_order_sums": [
3.987099,
3.987099,
3.987099,
3.987099,
4.451101,
4.451102,
4.451101,
4.451102
],
"spin_moments": [
-0.000001,
... |
{
"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 14:41:50.344787+00:00",
"license": null
} | 21 | [
"Ba",
"Ca",
"In",
"O"
] | 4 | {
"Ba": 1,
"Ca": 2,
"In": 6,
"O": 12
} | {
"Ba": 1,
"Ca": 2,
"In": 6,
"O": 12
} | BaCa2In6O12 | AB2C6D12 | Ba-Ca-In-O | 288.259951 | 6.327307 | 13.726664 | {
"crystal_system": "Trigonal",
"symbol": "P3",
"number": 143,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.000004,
0.000004,
-3.291551
],
[
-10.055942,
0.000048,
0.000013
],
[
-5.028013,
8.708877,
-0.000005
... | -123.079817 | [
[
2e-7,
2e-7,
-0.16265374
],
[
0,
0,
0.00297122
],
[
-1e-8,
-1e-8,
0.00477322
],
[
0.00412115,
-0.01330719,
0.01905407
],
[
-0.01358472,
0.00308457,
0.01905407
],
[
0.0094635,
0.01022255,
0.01905403
],
[
0.06015171,
... | [
-8.98016614,
-8.98047915,
-5.60201281,
0.00001867,
0.00001842,
0.00008741
] | mp-1228325 | 1.932 | PBE | -1.962257 | -4.853565 | [
0.16265374,
0.00297122,
0.00477322,
0.0236034482,
0.0236033212,
0.0236032714,
0.0686330548,
0.0686342277,
0.0686336607,
0.0305378446,
0.0305379584,
0.0305383172,
0.0206556279,
0.0206558146,
0.0206555466,
0.0640484178,
0.064047761,
0.0640477897,
0.0785822233,
0.0785812187,
0.0... | [
8.479802,
8.449428,
8.455069,
11.23767,
11.236745,
11.235614,
11.218409,
11.221822,
11.218511,
7.285351,
7.284256,
7.28284,
7.285787,
7.288813,
7.290946,
7.254538,
7.25399,
7.253462,
7.255935,
7.254751,
7.256263
] | [
-0.000002,
0,
0.000002,
0,
0,
0,
0,
0,
0,
-0.000002,
-0.000002,
-0.000002,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0,
0,
0
] | {
"original_mp_id": "mp-1228325",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.954504,
0.850167,
0.848872,
0.618114,
0.618083,
0.618186,
0.630508,
0.630396,
0.630498,
-0.560562,
-0.560418,
-0.56052,
-0.555605,
-0.555536,
-0.555696,
-0.521245,
-0.521384,
-0.521367,
-0.4957,
-0.495639,
-0.495655
] | {
"partial_charges": [
1.300835,
1.366546,
1.361919,
1.444211,
1.444073,
1.443887,
1.451372,
1.45081,
1.451076,
-1.093701,
-1.093368,
-1.093802,
-1.085358,
-1.084999,
-1.085805,
-1.022898,
-1.023336,
-1.023264,
-1.036211,
-1.035996,
-... |
{
"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 14:40:30.321496+00:00",
"license": null
} | 3 | [
"As",
"Rh",
"Ti"
] | 3 | {
"Ti": 1,
"As": 1,
"Rh": 1
} | {
"Ti": 1,
"As": 1,
"Rh": 1
} | TiAsRh | ABC | As-Rh-Ti | 49.442669 | 7.579968 | 16.48089 | {
"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": [
[
2.7886186311,
0,
0
],
[
0.879403321,
3.6411869442,
0
],
[
1.4029308636,
2.0584612384,
4.8693366589
... | -20.711265 | [
[
0.02119171,
-0.1068907,
0.07090571
],
[
0.22992944,
-0.04905968,
0.61864371
],
[
-0.25112114,
0.15595038,
-0.68954942
]
] | [
104.01573249,
-47.99263941,
-65.05588177,
-46.70797254,
27.57021691,
-21.06224262
] | matpes-20240214_961718_12 | 0 | PBE | null | -5.054806 | [
0.1300089613,
0.6618114834,
0.7502404619
] | [
8.879668,
5.404906,
15.715426
] | [
0.000587,
-0.000003,
-0.00001
] | {
"original_mp_id": "mp-961718",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.351304,
-0.42003,
0.068725
] | {
"partial_charges": [
0.620414,
-0.161858,
-0.458556
],
"bond_order_sums": [
3.182215,
4.214864,
4.61888
],
"spin_moments": [
0.000626,
-0.000019,
-0.000034
],
"dipoles": [
[
0.01019,
-0.008731,
-0.023527
],
[
-0.017247,
-0.006... |
{
"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 14:40:25.856860+00:00",
"license": null
} | 4 | [
"Na",
"O",
"Ru"
] | 3 | {
"Na": 1,
"Ru": 1,
"O": 2
} | {
"Na": 1,
"Ru": 1,
"O": 2
} | NaRuO2 | ABC2 | Na-O-Ru | 45.038539 | 5.753769 | 11.259635 | {
"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": [
[
3.1213492377,
0,
0
],
[
1.6983214268,
2.3832024047,
0
],
[
-0.4836568476,
-1.2792463553,
6.0545379108
... | -24.180278 | [
[
-0.31843292,
-0.71590671,
-0.62533434
],
[
-1.02521293,
0.84650426,
1.0670356
],
[
0.33976184,
0.32217178,
-0.8723741
],
[
1.00388401,
-0.45276934,
0.43067284
]
] | [
-25.47577361,
77.48508228,
-83.92972666,
85.98237877,
-46.65412734,
16.78367059
] | matpes-20240214_7240_15 | 0 | PBE | null | -4.792259 | [
1.0024794156,
1.70475687,
0.9900855186,
1.1824814062
] | [
6.159745,
12.709431,
7.054569,
7.076256
] | [
0.0002,
0.096152,
0.004416,
0.006684
] | {
"original_mp_id": "mp-7240",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 430,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.70145,
0.679805,
-0.64856,
-0.732694
] | {
"partial_charges": [
0.853235,
1.002987,
-0.907361,
-0.94886
],
"bond_order_sums": [
0.702739,
3.915813,
2.172943,
2.328812
],
"spin_moments": [
-0.000016,
0.099559,
0.003188,
0.004722
],
"dipoles": [
[
-0.000655,
0.000886,
0.005978
... |
{
"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 14:40:18.720287+00:00",
"license": null
} | 4 | [
"Co",
"Ge",
"Re"
] | 3 | {
"Co": 1,
"Re": 1,
"Ge": 2
} | {
"Co": 1,
"Re": 1,
"Ge": 2
} | CoReGe2 | ABC2 | Co-Ge-Re | 65.591657 | 9.884001 | 16.397914 | {
"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": [
[
8.0421303372,
0,
0
],
[
-0.6166987931,
4.3818195567,
0
],
[
-3.1245568169,
-1.5100133989,
1.8613284179
... | -25.557774 | [
[
-0.49189324,
1.42885698,
-0.16054309
],
[
0.64037461,
0.21599124,
0.00786394
],
[
0.08237002,
-0.66153626,
-0.16182777
],
[
-0.23085139,
-0.98331196,
0.31450692
]
] | [
23.98273972,
-49.29847963,
13.65059721,
-54.80550009,
-30.82440696,
69.94194817
] | matpes-20240214_631310_24 | 0 | PBE | null | -4.424692 | [
1.5196596042,
0.6758651481,
0.6860052993,
1.0578796612
] | [
9.228593,
13.001346,
13.8645,
13.905561
] | [
0.006563,
-0.026358,
0.000106,
-0.000128
] | {
"original_mp_id": "mp-631310",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 214,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.232937,
0.259603,
-0.290359,
-0.202181
] | {
"partial_charges": [
-0.086706,
-0.160527,
0.122822,
0.124411
],
"bond_order_sums": [
3.999451,
4.850517,
4.240594,
3.889649
],
"spin_moments": [
0.007107,
-0.026312,
-0.000023,
-0.00059
],
"dipoles": [
[
0.050278,
0.071829,
-0.022065... |
{
"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 14:41:32.065379+00:00",
"license": null
} | 9 | [
"Ni",
"Pd",
"Si"
] | 3 | {
"Si": 3,
"Ni": 3,
"Pd": 3
} | {
"Si": 1,
"Ni": 1,
"Pd": 1
} | SiNiPd | ABC | Ni-Pd-Si | 114.615359 | 8.397155 | 12.73504 | {
"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": [
[
5.8646718897,
0,
0
],
[
-2.6976738515,
5.185558354,
0
],
[
0.0026680913,
-0.1742683198,
3.7688041722
... | -53.030478 | [
[
-0.16097987,
-0.89718362,
-0.02245187
],
[
-0.84973708,
-0.70850451,
-0.2489308
],
[
0.2477731,
-1.07863424,
-0.12126611
],
[
-1.05872036,
0.6804471,
0.39715689
],
[
0.00403298,
0.79458298,
0.52519816
],
[
0.07322639,
0.960545... | [
77.35759811,
79.28530131,
12.55840956,
40.13227555,
-12.76626612,
-31.68810215
] | matpes-20240214_1080033_1 | 0 | PBE | null | -5.030553 | [
0.9117878333,
1.1340186458,
1.1133502603,
1.3197085481,
0.9524765007,
0.9814822478,
1.5684668648,
1.2902649276,
0.9015573811
] | [
3.394604,
3.235118,
3.431295,
16.244149,
16.325739,
16.260389,
10.465845,
10.36589,
10.276972
] | [
-0.000074,
-0.000054,
-0.000116,
-0.000247,
-0.000241,
-0.000196,
-0.000108,
-0.000107,
-0.000114
] | {
"original_mp_id": "mp-1080033",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.777179,
-0.847095,
-0.861361,
0.212143,
0.224122,
0.217923,
0.649562,
0.626506,
0.55538
] | {
"partial_charges": [
-0.21044,
-0.213933,
-0.14078,
-0.099524,
-0.085398,
-0.094703,
0.286175,
0.293751,
0.264852
],
"bond_order_sums": [
4.647266,
4.821259,
4.835899,
3.978716,
3.918567,
3.907197,
3.770741,
3.646056,
3.499064
],
"spin_... |
{
"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 14:40:11.789557+00:00",
"license": null
} | 4 | [
"Cl",
"U"
] | 2 | {
"U": 3,
"Cl": 1
} | {
"U": 3,
"Cl": 1
} | U3Cl | AB3 | Cl-U | 92.027641 | 13.524632 | 23.00691 | {
"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": [
[
8.2381584265,
0,
0
],
[
3.1010420651,
5.4171372729,
0
],
[
1.3327636661,
-2.2042396881,
2.062140776
... | -34.147743 | [
[
-0.09167059,
0.31323443,
0.5474035
],
[
-0.03181924,
-0.57999215,
0.33583526
],
[
-0.10765582,
1.00040593,
-0.26290289
],
[
0.23114565,
-0.73364821,
-0.62033588
]
] | [
-1.11020327,
35.56578961,
30.9623428,
5.63222832,
-29.32802035,
9.65529747
] | matpes-20240214_972405_44 | 0 | PBE | null | -4.989131 | [
0.6373145982,
0.6709610122,
1.0399614079,
0.9881723592
] | [
13.627595,
13.78753,
13.768258,
7.816617
] | [
0.062265,
0.283049,
0.595514,
0.017906
] | {
"original_mp_id": "mp-972405",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 287,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.118063,
0.054413,
0.035988,
-0.208464
] | {
"partial_charges": [
0.131999,
0.040374,
0.013292,
-0.185665
],
"bond_order_sums": [
6.345833,
6.862522,
6.487558,
2.576419
],
"spin_moments": [
0.044568,
0.28128,
0.629019,
0.003868
],
"dipoles": [
[
0.480486,
0.138392,
0.114439
... |
{
"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 14:42:01.307875+00:00",
"license": null
} | 12 | [
"Ir",
"Lu",
"Si"
] | 3 | {
"Lu": 4,
"Si": 4,
"Ir": 4
} | {
"Lu": 1,
"Si": 1,
"Ir": 1
} | LuSiIr | ABC | Ir-Lu-Si | 204.056179 | 12.866269 | 17.004682 | {
"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": [
[
4.14875409,
0,
0
],
[
0,
6.66960246,
0
],
[
0,
0,
7.37449199
]
],
"pbc": [
true,
... | -88.230327 | [
[
0,
0.01383726,
-0.13394962
],
[
0,
-0.01383726,
-0.13394962
],
[
0,
0.01383726,
0.13394962
],
[
0,
-0.01383726,
0.13394962
],
[
0,
0.16799954,
-0.01001898
],
[
0,
0.16799954,
0.01001898
],
[
0,
-0.16799954,
... | [
29.57262823,
27.4574476,
28.47883827,
0,
0,
0
] | mp-22440 | 0 | PBE | -1.113183 | -6.517085 | [
0.1346624315,
0.1346624315,
0.1346624315,
0.1346624315,
0.1682980255,
0.1682980255,
0.1682980255,
0.1682980255,
0.1544261672,
0.1544261672,
0.1544261672,
0.1544261672
] | [
7.468757,
7.468757,
7.468757,
7.468757,
3.82409,
3.82409,
3.82409,
3.82409,
10.707153,
10.707153,
10.707153,
10.707153
] | [
-0.000004,
-0.000004,
-0.000004,
-0.000004,
0.000002,
0.000002,
0.000002,
0.000002,
0.000001,
0.000001,
0.000001,
0.000001
] | {
"original_mp_id": "mp-22440",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.480791,
0.480791,
0.48079,
0.48079,
-0.793372,
-0.793372,
-0.793372,
-0.793372,
0.312581,
0.312581,
0.312581,
0.312581
] | {
"partial_charges": [
0.989133,
0.989133,
0.989132,
0.989132,
-0.308438,
-0.308438,
-0.308438,
-0.308438,
-0.680694,
-0.680694,
-0.680695,
-0.680695
],
"bond_order_sums": [
3.203458,
3.203458,
3.203458,
3.203458,
4.806085,
4.806085,
4.80... |
{
"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 14:41:38.811758+00:00",
"license": null
} | 8 | [
"C",
"N",
"O",
"Rb"
] | 4 | {
"Rb": 2,
"C": 2,
"N": 2,
"O": 2
} | {
"Rb": 1,
"C": 1,
"N": 1,
"O": 1
} | RbCNO | ABCD | C-N-O-Rb | 164.364036 | 2.575906 | 20.545504 | {
"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": [
[
5.7285005109,
0,
0
],
[
-2.0838529583,
6.0826450941,
0
],
[
-1.5226203267,
-2.0012232151,
4.717081313
... | -53.947856 | [
[
-0.04633011,
0.10094728,
0.03561764
],
[
-0.17590255,
0.10106893,
-0.22629851
],
[
4.54980595,
-1.02092601,
1.18936573
],
[
-0.84391351,
0.62460582,
-0.87726518
],
[
-2.44374724,
0.11462097,
-0.20936219
],
[
-0.12962777,
-0.67... | [
-10.34437794,
13.43916476,
-24.55376357,
-8.34558166,
-14.65664447,
15.6897123
] | matpes-20240214_1219568_6 | 3.9747 | PBE | null | -5.219176 | [
0.1166423967,
0.3039204688,
4.8122359606,
1.3681800462,
2.4553759521,
0.9369004366,
1.9025241458,
1.4641223705
] | [
8.123523,
8.106483,
2.366863,
2.361784,
6.266809,
6.337049,
7.247046,
7.190443
] | [
0.000048,
0.000049,
0.000023,
0.000025,
0.000044,
0.000035,
0.000028,
0.000032
] | {
"original_mp_id": "mp-1219568",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"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 14:41:53.707941+00:00",
"license": null
} | 14 | [
"K",
"O",
"Pr",
"Rb",
"V"
] | 5 | {
"K": 2,
"Rb": 1,
"Pr": 1,
"V": 2,
"O": 8
} | {
"K": 2,
"Rb": 1,
"Pr": 1,
"V": 2,
"O": 8
} | K2RbPrV2O8 | ABC2D2E8 | K-O-Pr-Rb-V | 261.917693 | 3.388376 | 18.708407 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.089976,
-5.351995,
0
],
[
3.089976,
5.351995,
0
],
[
0,
0,
7.918885
]
],
"pbc": [
... | -101.299016 | [
[
0,
0,
-0.09677372
],
[
0,
0,
0.09677372
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01846733
],
[
0,
0,
-0.01846733
],
[
0,
0,
0.36581232
],
[
0,
0,
-0.36581232
],
[
0,
-0.01394132,
... | [
-24.22945173,
-24.22944788,
-19.52606898,
0,
0,
0
] | mp-1211736 | 0.0734 | PBE | -2.51804 | -5.646682 | [
0.09677372,
0.09677372,
0,
0,
0.01846733,
0.01846733,
0.36581232,
0.36581232,
0.0197351403,
0.0197351403,
0.019735142,
0.019735142,
0.019735142,
0.019735142
] | [
8.146915,
8.146915,
8.113837,
10.887931,
8.971053,
8.971051,
6.949833,
6.949741,
7.14125,
7.14125,
7.145057,
7.145055,
7.145055,
7.145057
] | [
0.000398,
0.000398,
-0.000237,
0.107349,
-0.043749,
-0.043749,
-0.002428,
-0.002428,
-0.002584,
-0.002584,
-0.002595,
-0.002595,
-0.002595,
-0.002595
] | {
"original_mp_id": "mp-1211736",
"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 14:41:22.592277+00:00",
"license": null
} | 4 | [
"S",
"Tb"
] | 2 | {
"Tb": 1,
"S": 3
} | {
"Tb": 1,
"S": 3
} | TbS3 | AB3 | S-Tb | 313.406778 | 1.351717 | 78.351694 | {
"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": [
[
6.6363044775,
0,
0
],
[
-0.0591334725,
3.8334507622,
0
],
[
0.3574490006,
0.0935225258,
12.319474742
... | -24.445574 | [
[
0.30345276,
-0.17205171,
0.23646432
],
[
0.09121685,
0.21274726,
-0.00484499
],
[
-1.43880222,
0.04101553,
-0.08294681
],
[
1.0441326,
-0.08171108,
-0.14867253
]
] | [
9.73255497,
33.9465358,
33.146151,
1.54984741,
1.10321937,
-0.2829784
] | matpes-20240214_1208306_5 | 0 | PBE | null | -3.82899 | [
0.4214270318,
0.2315283661,
1.4417746964,
1.0578247058
] | [
17.332662,
6.594124,
6.741379,
6.331836
] | [
5.708934,
0.025166,
-0.011011,
-0.008394
] | {
"original_mp_id": "mp-1208306",
"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"
} | [
0.78536,
-0.313013,
-0.367503,
-0.104844
] | {
"partial_charges": [
1.180413,
-0.454278,
-0.633734,
-0.092401
],
"bond_order_sums": [
2.472648,
2.264653,
2.358968,
3.011548
],
"spin_moments": [
5.751485,
0.002887,
-0.022261,
-0.017428
],
"dipoles": [
[
0.074167,
0.009724,
0.007176... |
{
"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 14:41:21.642511+00:00",
"license": null
} | 4 | [
"Re",
"Ti",
"V"
] | 3 | {
"Ti": 2,
"V": 1,
"Re": 1
} | {
"Ti": 2,
"V": 1,
"Re": 1
} | Ti2VRe | ABC2 | Re-Ti-V | 66.74456 | 8.281789 | 16.68614 | {
"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": [
[
4.5467275507,
0,
0
],
[
2.5900785775,
6.2363138123,
0
],
[
-1.1866215957,
2.0641267516,
2.3539052845
... | -33.311815 | [
[
0.86865068,
0.11062768,
0.7768849
],
[
1.01663039,
-0.36487336,
0.50599293
],
[
-0.70795447,
-1.21012871,
-0.29940589
],
[
-1.17732659,
1.46437439,
-0.98347194
]
] | [
93.71407004,
46.09666914,
128.16174734,
145.72889749,
108.72093012,
-298.64002648
] | matpes-20240214_1096702_2 | 0 | PBE | null | -5.063618 | [
1.1706163485,
1.1927693674,
1.4336160272,
2.1207798826
] | [
9.253236,
9.272849,
11.033949,
14.439966
] | [
-0.000894,
0.001067,
0.019408,
0.000759
] | {
"original_mp_id": "mp-1096702",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 959,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.13375,
0.136889,
0.033958,
-0.304597
] | {
"partial_charges": [
0.684417,
0.647627,
-0.215434,
-1.11661
],
"bond_order_sums": [
4.2639,
4.074663,
4.360551,
5.980857
],
"spin_moments": [
-0.001084,
0.000938,
0.019461,
0.001025
],
"dipoles": [
[
-0.052875,
0.074361,
-0.085438
... |
{
"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 14:41:05.145774+00:00",
"license": null
} | 4 | [
"Np"
] | 1 | {
"Np": 4
} | {
"Np": 1
} | Np | A | Np | 74.287367 | 21.190562 | 18.571842 | {
"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": [
[
2.6017675131,
0,
0
],
[
-0.6194247039,
5.0538737442,
0
],
[
0.6592118929,
1.0982721551,
5.6496571214
... | -48.430068 | [
[
0.02499234,
-0.08414078,
0.03009215
],
[
-0.09981153,
-1.53919733,
1.53628716
],
[
0.15805328,
0.02287655,
-1.0637459
],
[
-0.0832341,
1.60046156,
-0.50263341
]
] | [
174.57602986,
85.04172577,
-45.72304241,
-40.4427958,
18.69124868,
41.77510017
] | matpes-20240214_7098_32 | 0 | PBE | null | -4.804782 | [
0.0927891449,
2.1769862196,
1.0756670096,
1.6795968163
] | [
14.989663,
14.972469,
15.017837,
15.02003
] | [
-0.023158,
0.053076,
0.021047,
0.014446
] | {
"original_mp_id": "mp-7098",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 371,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.002916,
0.012533,
-0.002484,
-0.007132
] | {
"partial_charges": [
0.023826,
-0.008948,
-0.014135,
-0.000743
],
"bond_order_sums": [
7.525812,
7.326033,
7.484495,
7.473205
],
"spin_moments": [
-0.023605,
0.052798,
0.022201,
0.014016
],
"dipoles": [
[
-0.059792,
-0.058141,
-0.1087... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.