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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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} | 4 | [
"Cu",
"Ir",
"Si"
] | 3 | {
"Cu": 1,
"Si": 1,
"Ir": 2
} | {
"Cu": 1,
"Si": 1,
"Ir": 2
} | CuSiIr2 | ABC2 | Cu-Ir-Si | 54.100336 | 14.612208 | 13.525084 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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[
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0,
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"dipoles": [
[
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{
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"build_date": "2025-03-20 14:40:50.330521+00:00",
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} | 10 | [
"O",
"Rb",
"Se"
] | 3 | {
"Rb": 2,
"Se": 2,
"O": 6
} | {
"Rb": 1,
"Se": 1,
"O": 3
} | RbSeO3 | ABC3 | O-Rb-Se | 214.299116 | 3.29205 | 21.429912 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -48.596091 | [
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[
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[
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1.06248... | [
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] | matpes-20240214_725554_11 | 1.7997 | PBE | null | -3.742385 | [
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 72,
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} | [
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{
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} | 4 | [
"Al",
"Co",
"Fe",
"Mn"
] | 4 | {
"Mn": 1,
"Al": 1,
"Fe": 1,
"Co": 1
} | {
"Mn": 1,
"Al": 1,
"Fe": 1,
"Co": 1
} | MnAlFeCo | ABCD | Al-Co-Fe-Mn | 47.690137 | 6.848887 | 11.922534 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -28.642554 | [
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[
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] | [
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65.79244145,
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] | matpes-20240214_1221633_3 | 0 | PBE | null | -4.57698 | [
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] | [
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} | [
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"dipoles": [
[
-0.0284,
-0.063853,
0.008515... |
{
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} | 4 | [
"Ba",
"Cd",
"Ga"
] | 3 | {
"Ba": 2,
"Cd": 1,
"Ga": 1
} | {
"Ba": 2,
"Cd": 1,
"Ga": 1
} | Ba2CdGa | ABC2 | Ba-Cd-Ga | 171.143052 | 4.432049 | 42.785763 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -10.764571 | [
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] | [
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2.4079819,
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] | matpes-20240214_1096555_1 | 0 | PBE | null | -1.958178 | [
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] | [
9.07091,
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12.851818,
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0.00039
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"md_pressure": 1,
"md_step": 189,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
-0.001375,
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... |
{
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} | 5 | [
"Be",
"Ca",
"P"
] | 3 | {
"Ca": 1,
"Be": 2,
"P": 2
} | {
"Ca": 1,
"Be": 2,
"P": 2
} | Ca(BeP)2 | AB2C2 | Be-Ca-P | 77.086659 | 2.586019 | 15.417332 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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-1.2238335726,
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... | -23.079131 | [
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] | [
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] | matpes-20240214_1017548_1 | 0 | PBE | null | -3.838706 | [
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} | [
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[
-... |
{
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} | 5 | [
"La",
"Mg",
"Si"
] | 3 | {
"La": 1,
"Mg": 2,
"Si": 2
} | {
"La": 1,
"Mg": 2,
"Si": 2
} | La(MgSi)2 | AB2C2 | La-Mg-Si | 121.099296 | 3.34148 | 24.219859 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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4.3114199084
... | -19.598651 | [
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] | [
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] | matpes-20240214_1206521_0 | 0 | PBE | null | -3.45983 | [
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} | [
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[
-0.0... |
{
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"build_date": "2025-03-20 14:41:12.200594+00:00",
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} | 7 | [
"H",
"Na",
"Pt"
] | 3 | {
"Na": 2,
"H": 4,
"Pt": 1
} | {
"Na": 2,
"H": 4,
"Pt": 1
} | Na2H4Pt | AB2C4 | H-Na-Pt | 112.129816 | 3.629635 | 16.018545 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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[
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... | -22.91056 | [
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[
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-0.516016... | [
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3.54335261,
-22.08448434,
14.83591125
] | matpes-20240214_697096_5 | 0.3114 | PBE | null | -2.497432 | [
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} | [
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-0.147333,
-0.458862,
-0.458862
],
"bond_order_sums": [
2.565051,
5.114915,
5.114915,
6.042279,
6.042279
],
"spin_moments": [
-0.000061,
0.000023,
0.000023,
-0.000016,
-0.000016
],
"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 14:40:41.068112+00:00",
"license": null
} | 2 | [
"Ta",
"Tc"
] | 2 | {
"Ta": 1,
"Tc": 1
} | {
"Ta": 1,
"Tc": 1
} | TaTc | AB | Ta-Tc | 34.341638 | 13.488112 | 17.170819 | {
"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": [
[
3.031843868,
0,
0
],
[
-0.7437360845,
2.5300871089,
0
],
[
-0.1689197637,
-0.6312486244,
4.4769134074
... | -21.508132 | [
[
-0.60301648,
-0.07211748,
0.29681529
],
[
0.60301648,
0.07211748,
-0.29681529
]
] | [
-5.23698157,
-27.66484873,
-19.97086255,
-38.91408405,
49.619248,
-129.15426364
] | matpes-20240214_11572_1 | 0 | PBE | null | -7.269652 | [
0.6759653264,
0.6759653264
] | [
10.447383,
13.552617
] | [
-0.000114,
0.000029
] | {
"original_mp_id": "mp-11572",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 101,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.029676,
0.029676
] | {
"partial_charges": [
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-0.196106
],
"bond_order_sums": [
5.365753,
5.027555
],
"spin_moments": [
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],
"dipoles": [
[
-0.013241,
-0.010027,
0.006926
],
[
0.00788,
0.014244,
-0.011056
]
],
"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 14:41:14.121006+00:00",
"license": null
} | 8 | [
"Ac",
"Np"
] | 2 | {
"Ac": 6,
"Np": 2
} | {
"Ac": 3,
"Np": 1
} | Ac3Np | AB3 | Ac-Np | 317.462616 | 9.603492 | 39.682827 | {
"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": [
[
3.8288064169,
0,
0
],
[
0.8934335547,
3.6942691164,
0
],
[
0.5097559716,
-0.7091684239,
22.4440202504
... | -46.466663 | [
[
-0.13582489,
0.19529457,
0.51465472
],
[
-0.19555951,
0.03423293,
0.10932425
],
[
0.25537168,
0.0222908,
0.08557871
],
[
0.38206831,
-0.30441066,
-0.8949853
],
[
0.27242952,
0.04801633,
0.0461166
],
[
-0.47331034,
-0.00306689,... | [
-22.48008515,
-25.83229937,
-2.23292654,
11.8542037,
-4.62182578,
11.44901024
] | matpes-20240214_1183280_4 | 0 | PBE | null | -3.801073 | [
0.5669725308,
0.2266433478,
0.2702504215,
1.0196277412,
0.2804463444,
0.4896161023,
0.9299262945,
0.8748054915
] | [
10.665127,
10.998362,
11.012841,
10.659675,
11.000275,
11.027608,
15.325524,
15.310587
] | [
-0.014617,
-0.00016,
0.000424,
-0.015226,
0.001087,
0.003419,
0.222749,
0.21563
] | {
"original_mp_id": "mp-1183280",
"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"
} | [
0.12827,
-0.004599,
0.003144,
0.124619,
-0.000867,
-0.000641,
-0.128327,
-0.121597
] | {
"partial_charges": [
0.154807,
0.001605,
-0.032123,
0.154515,
0.003662,
-0.032239,
-0.131393,
-0.118834
],
"bond_order_sums": [
3.303942,
3.401276,
3.363807,
3.388888,
3.447371,
3.530526,
7.286402,
7.245775
],
"spin_moments": [
-0.015447,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:13.572022+00:00",
"license": null
} | 19 | [
"C",
"K",
"N",
"O"
] | 4 | {
"K": 3,
"C": 6,
"N": 9,
"O": 1
} | {
"K": 3,
"C": 6,
"N": 9,
"O": 1
} | K3C6N9O | AB3C6D9 | C-K-N-O | 298.850713 | 1.841501 | 15.728985 | {
"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": [
[
3.856129,
0,
0
],
[
-0.375141,
8.123561,
0
],
[
-1.787933,
-3.144952,
9.540174
]
],
"pbc"... | -142.509362 | [
[
-0.00426192,
-0.02648317,
0.02857224
],
[
-0.02829951,
0.01671363,
-0.00187715
],
[
-0.03377118,
-0.03100961,
-0.04861409
],
[
0.01479495,
0.00400369,
-0.01047723
],
[
0.01729109,
0.00450335,
-0.01195092
],
[
0.01088773,
-0.00... | [
-1.74690667,
-2.10153496,
-2.43163434,
0.74400361,
0.62313059,
0.37602785
] | mp-1190105 | 2.6849 | PBE | -0.208182 | -5.511617 | [
0.0391904983,
0.0329200757,
0.0668237851,
0.0185658942,
0.021496196,
0.0237169227,
0.0997948871,
0.0257602457,
0.1447186966,
0.028690541,
0.0374826038,
0.0697182334,
0.0422881575,
0.0537369405,
0.056758366,
0.0389126891,
0.0442292265,
0.0392148977,
0.034551503
] | [
8.123356,
8.116537,
8.129739,
2.540223,
2.475709,
2.511866,
2.542798,
2.485354,
2.531442,
6.31938,
6.357257,
6.319399,
6.237065,
6.239124,
5.626549,
6.222378,
6.286838,
6.25966,
6.675326
] | [
0,
-0.000001,
0.000001,
0.000001,
0,
0.000001,
0,
-0.000001,
0,
0,
0,
0,
-0.000001,
-0.000001,
0,
0,
0,
-0.000001,
0.000001
] | {
"original_mp_id": "mp-1190105",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.804085,
0.717385,
0.813598,
0.337569,
0.332823,
0.341836,
0.286514,
0.266076,
0.273655,
-0.481665,
-0.61751,
-0.548856,
-0.389092,
-0.386307,
-0.147655,
-0.416474,
-0.365764,
-0.447693,
-0.372527
] | {
"partial_charges": [
0.854374,
0.831281,
0.850471,
0.450181,
0.549431,
0.458564,
0.461417,
0.452359,
0.44591,
-0.662199,
-0.736961,
-0.67618,
-0.588321,
-0.570647,
0.081852,
-0.5401,
-0.509495,
-0.54775,
-0.604186
],
"bond_order_sums": ... |
{
"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 14:41:35.501798+00:00",
"license": null
} | 4 | [
"Ge",
"Ta",
"Tc"
] | 3 | {
"Ta": 1,
"Tc": 2,
"Ge": 1
} | {
"Ta": 1,
"Tc": 2,
"Ge": 1
} | TaTc2Ge | ABC2 | Ge-Ta-Tc | 771.234188 | 0.968005 | 192.808547 | {
"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": [
[
-4.629463,
5.428267,
7.672457
],
[
4.629463,
-5.428267,
7.672457
],
[
4.629463,
5.428267,
-7.672457
... | -23.047927 | [
[
0,
0,
0
],
[
-0.07422685,
0,
0
],
[
0.07422685,
0,
0
],
[
0,
0,
0
]
] | [
8.44690984,
-0.06543703,
-0.06918995,
0,
0,
0
] | mp-1097213 | 0 | PBE | 3.490376 | -2.974239 | [
0,
0.07422685,
0.07422685,
0
] | [
10.664961,
13.149084,
13.149076,
14.03688
] | [
-1.519245,
2.302072,
2.302073,
-0.633748
] | {
"original_mp_id": "mp-1097213",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.003082,
0.087711,
0.087711,
-0.17234
] | {
"partial_charges": [
0.028707,
-0.020881,
-0.020882,
0.013056
],
"bond_order_sums": [
4.593608,
3.676142,
3.676142,
2.759694
],
"spin_moments": [
-1.78738,
2.329082,
2.329082,
-0.419556
],
"dipoles": [
[
0,
0,
0
],
[
-0.... |
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