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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} | 5 | [
"Cr",
"N",
"Sr"
] | 3 | {
"Sr": 1,
"Cr": 2,
"N": 2
} | {
"Sr": 1,
"Cr": 2,
"N": 2
} | Sr(CrN)2 | AB2C2 | Cr-N-Sr | 62.475844 | 5.837406 | 12.495169 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
"matrix": [
[
3.319794,
0.000007,
0.000294
],
[
-1.65989,
2.874788,
-0.000046
],
[
0.000395,
0.000123,
6.546281
... | -39.339816 | [
[
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],
[
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],
[
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[
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],
[
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]
] | [
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-4.2009083,
-8.56670092,
-0.04908812,
-0.08538555,
0.07228361
] | mp-1245923 | 0 | PBE | -0.41722 | -4.433612 | [
0.0000994776,
0.1313178388,
0.1302879707,
0.0041663093,
0.0048399941
] | [
8.888968,
11.066331,
11.072938,
6.48577,
6.485993
] | [
-0.036877,
0.296025,
0.295964,
-0.007102,
-0.007105
] | {
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"md_ensemble": null,
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} | [
0.492206,
0.758963,
0.758955,
-1.00502,
-1.005103
] | {
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0.822799,
0.817271,
0.817309,
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-1.228763
],
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3.898954,
3.898893,
3.578171,
3.578694
],
"spin_moments": [
-0.04624,
0.298744,
0.298653,
-0.005126,
-0.005126
],
"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:41:46.281393+00:00",
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} | 16 | [
"Co",
"Mg",
"W"
] | 3 | {
"Mg": 12,
"Co": 2,
"W": 2
} | {
"Mg": 6,
"Co": 1,
"W": 1
} | Mg6CoW | ABC6 | Co-Mg-W | 291.092423 | 4.43358 | 18.193276 | {
"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": {
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[
4.778814,
0,
0
],
[
0,
5.707032,
0
],
[
0,
0,
10.673343
]
],
"pbc": [
true,
t... | -52.144457 | [
[
0,
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],
[
0,
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],
[
0,
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[
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... | [
1.30140562,
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1.19835659,
0,
0,
0
] | mp-1022044 | 0 | PBE | 0.375643 | -2.471924 | [
0.023806441,
0.023806441,
0.0359852651,
0.0359852651,
0.06670476,
0.04812013,
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0.06670476,
0.04812013,
0.02654487,
0.02654487,
0.04937223,
0.04937223
] | [
6.789468,
6.789468,
6.770233,
6.770233,
7.060745,
7.510243,
6.789468,
6.789468,
6.770233,
6.770233,
7.060745,
7.510243,
11.227343,
11.227343,
18.082265,
18.082265
] | [
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0.000042,
0.000042,
0.000077,
0.000008,
0.000026,
0.000026,
0.000042,
0.000042,
0.000077,
0.000008,
-0.002064,
-0.002064,
0.000566,
0.000566
] | {
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"md_ensemble": null,
"md_temperature": null,
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} | [
0.013803,
0.013808,
0.008772,
0.00878,
0.067987,
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0.013805,
0.01381,
0.008776,
0.008783,
0.067989,
-0.009201,
-0.155267,
-0.155267,
0.051313,
0.051313
] | {
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0.339642,
0.339647,
0.400184,
0.400193,
0.335034,
0.20078,
0.339644,
0.339649,
0.400188,
0.400197,
0.335036,
0.200782,
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-0.966871,
-1.048617,
-1.048618
],
"bond_order_sums": [
2.1348,
2.134799,
2.142382,
... |
{
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"build_date": "2025-03-20 14:42:01.312586+00:00",
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} | 26 | [
"Al",
"Cr",
"O",
"Sr",
"Y"
] | 5 | {
"Sr": 4,
"Y": 2,
"Al": 2,
"Cr": 4,
"O": 14
} | {
"Sr": 2,
"Y": 1,
"Al": 1,
"Cr": 2,
"O": 7
} | Sr2YAlCr2O7 | ABC2D2E7 | Al-Cr-O-Sr-Y | 361.646702 | 4.656948 | 13.909489 | {
"crystal_system": "Orthorhombic",
"symbol": "Ima2",
"number": 46,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
"matrix": [
[
0.000007,
0.000001,
5.569997
],
[
11.316936,
2.868606,
2.785013
],
[
0,
5.737211,
0.000001
]
... | -201.324752 | [
[
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0.01083925
],
[
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],
[
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],
[
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],
[
0.00110278,
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],
[
0.00044984,
-0.00031735... | [
-5.98000178,
-42.44670927,
-44.76070743,
-0.0006204,
0.0118363,
0.0260995
] | mp-1046696 | 0.1941 | PBE | -2.58628 | -5.877817 | [
0.0383207969,
0.0385258397,
0.0384191552,
0.0387189462,
0.0028977259,
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0.009231452,
0.2726098982,
0.2728187415,
0.2728389846,
0.2726407076,
0.2343175259,
0.2344218705,... | [
8.435061,
8.436372,
8.435566,
8.434755,
8.895298,
8.895213,
0.58366,
0.583136,
10.71894,
10.71756,
10.71555,
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7.636738,
7.637101,
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7.367703,
7.366571,
7.361027,
7.360845,
7.361512,
7.361664,
7.559672,
7.558784,
7.559332,
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0.007016,
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3.456461,
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0.000011,
0.000001,
0.005448,
0.005205,
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-0.002364,
-0.002365,
0.002151,
0.002513,
-0.062046,
-0.062153,
0.062124,
0.06... | {
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"md_ensemble": null,
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} | [
0.930658,
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0.981284,
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-0.708043,
-0.707605,
-0.707962,
-0.60777,
-0.607901,
-0.608039,
-0.60... | {
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1.427527,
1.731616,
1.732036,
1.678188,
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1.11686,
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-1.181447,
-1.18092,
-1.18106,
-1.180689,
-1.184048,
-1.183965,
-1.183... |
{
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"build_date": "2025-03-20 14:41:27.246642+00:00",
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} | 4 | [
"I",
"Mn"
] | 2 | {
"Mn": 3,
"I": 1
} | {
"Mn": 3,
"I": 1
} | Mn3I | AB3 | I-Mn | 86.796244 | 5.581003 | 21.699061 | {
"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": [
[
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0,
0
],
[
1.5227838423,
10.4970756027,
0
],
[
0.4721536645,
-3.9271167678,
3.0919271877
... | -23.008955 | [
[
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],
[
0.54039508,
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0.26398682
],
[
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],
[
-0.20279129,
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]
] | [
94.77615853,
8.4536885,
-26.88730964,
28.50344859,
14.50957139,
-31.33622827
] | matpes-20240214_1185925_57 | 0 | PBE | null | -1.845648 | [
1.0992859172,
1.3108020451,
0.1801680358,
0.2339129565
] | [
13.02138,
12.9938,
12.872852,
7.111968
] | [
0.968592,
1.445628,
1.976067,
0.066336
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.070199,
-0.063276,
-0.058971,
0.192445
] | {
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-0.02794,
-0.018292,
0.081404
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"bond_order_sums": [
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1.963885,
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],
"dipoles": [
[
-0.027789,
0.217468,
0.194703
... |
{
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"build_date": "2025-03-20 14:40:25.182430+00:00",
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} | 4 | [
"Au",
"Cd",
"Th"
] | 3 | {
"Th": 1,
"Cd": 1,
"Au": 2
} | {
"Th": 1,
"Cd": 1,
"Au": 2
} | ThCdAu2 | ABC2 | Au-Cd-Th | 127.145673 | 9.643368 | 31.786418 | {
"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": {
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[
4.4382908572,
0,
0
],
[
2.4349900387,
6.6586604956,
0
],
[
1.6122954411,
-1.338367103,
4.3022827939
... | -13.905059 | [
[
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0.14079887,
0.84413506
],
[
0.12417939,
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],
[
0.24593075,
0.28135672,
-0.28209357
],
[
-0.24568279,
-0.49152426,
-0.14055514
]
] | [
-50.590018,
-18.17315694,
-2.64335352,
5.84166185,
-4.57057418,
-35.75139361
] | matpes-20240214_867353_2 | 0 | PBE | null | -3.119384 | [
0.8647950533,
0.4448407301,
0.4682096965,
0.5671965081
] | [
10.379239,
11.807845,
11.885486,
11.92743
] | [
0.000683,
0.000103,
0.000088,
0.000088
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 538,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.166074,
0.040201,
-0.099565,
-0.106711
] | {
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0.943802,
0.172969,
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],
"bond_order_sums": [
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"spin_moments": [
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0.000005,
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],
"dipoles": [
[
-0.046239,
-0.072505,
0.042842
... |
{
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"build_date": "2025-03-20 14:41:29.540157+00:00",
"license": null
} | 4 | [
"Hg",
"Mg",
"Yb"
] | 3 | {
"Yb": 1,
"Mg": 1,
"Hg": 2
} | {
"Yb": 1,
"Mg": 1,
"Hg": 2
} | YbMgHg2 | ABC2 | Hg-Mg-Yb | 94.478405 | 10.519591 | 23.619601 | {
"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",
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"charge": 0,
"lattice": {
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[
0,
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3.614938
],
[
3.614938,
0,
3.614938
],
[
3.614938,
3.614938,
0
]
],
"pbc": [... | -7.17404 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-2.44739879,
-2.44739879,
-2.44739879,
0,
0,
0
] | mp-865814 | 0 | PBE | -0.434635 | -1.325661 | [
0,
0,
0,
0
] | [
22.719526,
6.679584,
13.298369,
13.302522
] | [
-0.000002,
0,
-0.000001,
-0.000001
] | {
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} | [
0.012899,
0.04305,
-0.027974,
-0.027975
] | {
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1.050271,
0.73642,
-0.893345,
-0.893346
],
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0,
-0.000001,
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],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
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"build_date": "2025-03-20 14:40:10.635152+00:00",
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} | 4 | [
"S",
"W"
] | 2 | {
"W": 2,
"S": 2
} | {
"W": 1,
"S": 1
} | WS | AB | S-W | 116.57401 | 6.15092 | 29.143502 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
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[
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0
],
[
1.2021506151,
-0.0471626532,
10.0285230641
... | -33.285636 | [
[
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1.32905298
],
[
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[
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-0.59731803,
0.66089447,
0.6683667
],
[
-0.19319476,
-0.2785... | [
37.08356281,
-23.13399542,
-6.9526906,
-48.11411922,
1.04865609,
-26.14264089
] | matpes-20240214_676414_3 | 0 | PBE | null | -4.556016 | [
1.2978535596,
0.3202818045,
0.099883623,
1.7450668823,
1.1136805534,
1.2006625339
] | [
1.900688,
1.322666,
2.685314,
0.963686,
7.292817,
7.834829
] | [
-0.000053,
0.00001,
-0.000018,
0.000074,
0.000026,
0.000031
] | {
"original_mp_id": "mp-676414",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 35,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.047431,
0.13418,
0.084051,
0.238234,
-0.21567,
-0.288226
] | {
"partial_charges": [
0.402419,
0.950594,
-0.166754,
1.218957,
-1.574387,
-0.83083
],
"bond_order_sums": [
3.33311,
3.083026,
3.22359,
2.799131,
4.113372,
2.327165
],
"spin_moments": [
-0.00006,
-0.000009,
-0.000005,
0.000087,
0.000018,
... |
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