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 14:56:35.753023+00:00",
"license": null
} | 4 | [
"Lu",
"Mn"
] | 2 | {
"Lu": 1,
"Mn": 3
} | {
"Lu": 1,
"Mn": 3
} | LuMn3 | AB3 | Lu-Mn | 71.530706 | 7.887799 | 17.882677 | {
"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": [
[
4.0786902432,
0,
0
],
[
0.9916564335,
5.2348699746,
0
],
[
1.9405534619,
-0.6499803849,
3.3501626335
... | -81.210726 | [
[
-0.02564908,
-0.73504465,
0.29823307
],
[
-0.32227443,
-0.14454279,
0.00734761
],
[
0.37249093,
1.22702476,
0.33191876
],
[
-0.02456742,
-0.34743732,
-0.63749944
]
] | [
93.64918656,
17.67347021,
99.64909303,
-24.36206398,
10.37358935,
73.8762487
] | matpes-20240214_1185494_34 | 0 | r2SCAN | null | -3.148432 | [
0.7936570272,
0.3532809275,
1.324578921,
0.7264446197
] | [
7.59759,
13.497381,
13.524836,
13.380193
] | [
0.00455,
3.098822,
-3.266932,
-3.702451
] | {
"original_mp_id": "mp-1185494",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 38,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.287042,
-0.106957,
-0.11641,
-0.063676
] | {
"partial_charges": [
0.726683,
-0.306632,
-0.260751,
-0.1593
],
"bond_order_sums": [
2.955806,
4.585567,
4.422109,
4.031781
],
"spin_moments": [
-0.025454,
2.990191,
-3.20627,
-3.624479
],
"dipoles": [
[
0.018742,
-0.011269,
-0.009035... |
{
"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 14:57:01.166708+00:00",
"license": null
} | 5 | [
"Cu",
"Mg",
"Mn",
"O"
] | 4 | {
"Mg": 1,
"Mn": 1,
"Cu": 1,
"O": 2
} | {
"Mg": 1,
"Mn": 1,
"Cu": 1,
"O": 2
} | MgMnCuO2 | ABCD2 | Cu-Mg-Mn-O | 71.200903 | 4.076382 | 14.240181 | {
"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": [
[
3.155885389,
0,
0
],
[
-1.497187824,
3.1201763486,
0
],
[
-0.0597015823,
1.7174635042,
7.2307797907
... | -48.251348 | [
[
0.12157678,
-0.30448006,
0.77233652
],
[
0.11005996,
-0.58601421,
0.19253762
],
[
0.01960755,
0.04945277,
-1.37986461
],
[
0.1598495,
0.73412715,
1.06345595
],
[
-0.41109379,
0.10691435,
-0.64846548
]
] | [
17.51972627,
-28.1870052,
25.3548999,
-8.35658682,
-1.20064691,
28.97266194
] | matpes-20240214_2228221_13 | 0 | r2SCAN | null | -4.15288 | [
0.8390427406,
0.6265752822,
1.3808897039,
1.3020879742,
0.7752007876
] | [
6.287634,
11.751593,
16.979442,
7.325302,
7.656028
] | [
-0.000764,
4.239001,
-0.1532,
0.193342,
0.025878
] | {
"original_mp_id": "mp-2228221",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.706175,
0.459528,
0.213209,
-0.616351,
-0.762562
] | {
"partial_charges": [
1.469636,
0.900716,
-0.191646,
-0.827685,
-1.351021
],
"bond_order_sums": [
1.298352,
2.937194,
2.414292,
2.601568,
1.726183
],
"spin_moments": [
-0.007323,
4.291744,
-0.153843,
0.158746,
0.014929
],
"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 14:57:13.029077+00:00",
"license": null
} | 5 | [
"Cs",
"O",
"Th"
] | 3 | {
"Cs": 1,
"Th": 1,
"O": 3
} | {
"Cs": 1,
"Th": 1,
"O": 3
} | CsThO3 | ABC3 | Cs-O-Th | 108.17552 | 6.338826 | 21.635104 | {
"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": [
[
4.2935636036,
0,
0
],
[
-0.6279819668,
3.7390057794,
0
],
[
0.782506113,
0.3140201417,
6.7383715226
... | -128.847386 | [
[
0.62845558,
0.19010514,
-0.22032228
],
[
-0.79404244,
-0.27477677,
-0.1851478
],
[
0.1126883,
0.08182805,
-0.49909687
],
[
-0.3134432,
0.00913656,
0.89207036
],
[
0.36634175,
-0.00629297,
0.01249658
]
] | [
23.87939935,
-19.86493977,
34.05743624,
-10.39465198,
-8.82297496,
19.14224205
] | matpes-20240214_1183997_18 | 0.1381 | r2SCAN | null | -5.523962 | [
0.6925592302,
0.8603983831,
0.5181622993,
0.9455789991,
0.366608843
] | [
8.145271,
9.299414,
7.071565,
7.260328,
7.223421
] | [
-0.01853,
-0.029385,
-0.516647,
-0.20887,
-0.226564
] | {
"original_mp_id": "mp-1183997",
"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"
} | [
1.121904,
1.50345,
-0.855711,
-0.932376,
-0.837268
] | {
"partial_charges": [
0.85074,
2.230133,
-0.968405,
-1.086495,
-1.025971
],
"bond_order_sums": [
1.295886,
3.97279,
1.520811,
1.811244,
1.921352
],
"spin_moments": [
-0.035125,
-0.091302,
-0.471091,
-0.192491,
-0.209988
],
"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 14:56:18.453023+00:00",
"license": null
} | 4 | [
"Ce",
"N",
"Sr"
] | 3 | {
"Sr": 1,
"Ce": 1,
"N": 2
} | {
"Sr": 1,
"Ce": 1,
"N": 2
} | SrCeN2 | ABC2 | Ce-N-Sr | 83.570497 | 5.08172 | 20.892624 | {
"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": [
[
8.2662930667,
0,
0
],
[
3.2211816838,
3.4928014025,
0
],
[
1.9351171081,
0.8668905098,
2.8944649542
... | -65.751233 | [
[
-0.78201871,
0.62820466,
0.87078421
],
[
0.64959917,
-0.7701257,
-0.49154541
],
[
0.85392604,
-0.71930385,
-0.2845101
],
[
-0.7215065,
0.86122489,
-0.0947287
]
] | [
45.6513482,
10.15041744,
43.45710421,
31.65267886,
25.57397105,
-1.7109882
] | matpes-20240214_11178_23 | 0 | r2SCAN | null | -4.220124 | [
1.3283295894,
1.1210216615,
1.1521864899,
1.127498766
] | [
8.747375,
11.228515,
6.009035,
6.015075
] | [
-0.046867,
0.254933,
-0.094751,
-0.087851
] | {
"original_mp_id": "mp-11178",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 78,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.761991,
0.96027,
-0.864558,
-0.857703
] | {
"partial_charges": [
0.924464,
0.471808,
-0.730221,
-0.66605
],
"bond_order_sums": [
2.038949,
3.732158,
3.422851,
3.59845
],
"spin_moments": [
-0.126458,
0.325542,
-0.092389,
-0.081232
],
"dipoles": [
[
-0.398497,
0.341733,
0.13841
... |
{
"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 14:56:54.671972+00:00",
"license": null
} | 4 | [
"Li",
"N",
"Zr"
] | 3 | {
"Li": 1,
"Zr": 1,
"N": 2
} | {
"Li": 1,
"Zr": 1,
"N": 2
} | LiZrN2 | ABC2 | Li-N-Zr | 42.219878 | 4.96269 | 10.55497 | {
"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": [
[
4.385773443,
0,
0
],
[
1.5645357053,
2.3194677871,
0
],
[
-0.0356838671,
1.3755009545,
4.1503281466
... | -45.701611 | [
[
0.02725838,
0.08954116,
-0.06625149
],
[
-0.40649727,
-0.33162647,
0.44619345
],
[
0.0354175,
0.12986946,
-0.04233028
],
[
0.34382138,
0.11221585,
-0.33761168
]
] | [
-11.58298071,
48.04522429,
12.40774611,
-130.16634179,
140.00616497,
236.59564342
] | matpes-20240214_1222451_26 | 0 | r2SCAN | null | -4.846241 | [
0.114673007,
0.688697859,
0.1411110504,
0.4947597243
] | [
2.123925,
9.826466,
6.461097,
6.588513
] | [
-0.000003,
-0.00068,
0.005007,
0.006129
] | {
"original_mp_id": "mp-1222451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 720,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.442668,
1.466935,
-0.898309,
-1.011294
] | {
"partial_charges": [
0.814684,
1.785512,
-1.251575,
-1.34862
],
"bond_order_sums": [
0.535581,
3.668264,
2.358455,
2.685031
],
"spin_moments": [
0.000029,
-0.000636,
0.004967,
0.006093
],
"dipoles": [
[
-0.001627,
-0.000065,
-0.002189... |
{
"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 14:56:12.953377+00:00",
"license": null
} | 4 | [
"Pa",
"Tc"
] | 2 | {
"Pa": 3,
"Tc": 1
} | {
"Pa": 3,
"Tc": 1
} | Pa3Tc | AB3 | Pa-Tc | 92.701702 | 14.170885 | 23.175426 | {
"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": [
[
5.7517978397,
0,
0
],
[
-0.5301908037,
5.6150734479,
0
],
[
-0.9378385905,
-1.3662521173,
2.8703090033
... | -255.898418 | [
[
0.4349701,
0.33780095,
-0.05134636
],
[
0.23504514,
0.09441525,
0.06624809
],
[
-0.72033471,
0.08432788,
0.4529248
],
[
0.05031947,
-0.51654408,
-0.46782653
]
] | [
-7.53223045,
6.50720343,
-37.76349484,
5.61375564,
-20.25166007,
-18.52998846
] | matpes-20240214_973853_5 | 0 | r2SCAN | null | -6.473618 | [
0.5531228782,
0.2618191488,
0.855063834,
0.6987213306
] | [
12.699891,
12.725723,
12.525693,
14.048693
] | [
-0.000006,
-0.000031,
0.000043,
0
] | {
"original_mp_id": "mp-973853",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 117,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000388,
0.016383,
0.111006,
-0.127777
] | {
"partial_charges": [
0.243808,
0.173546,
0.322318,
-0.739672
],
"bond_order_sums": [
5.918935,
5.648672,
5.145908,
5.338719
],
"spin_moments": [
-0.000006,
-0.000035,
0.000047,
0
],
"dipoles": [
[
-0.108338,
-0.146245,
-0.136922
]... |
{
"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 14:57:00.226713+00:00",
"license": null
} | 10 | [
"B",
"C",
"Li",
"N"
] | 4 | {
"Li": 1,
"B": 1,
"C": 4,
"N": 4
} | {
"Li": 1,
"B": 1,
"C": 4,
"N": 4
} | LiB(CN)4 | ABC4D4 | B-C-Li-N | 168.705428 | 1.199069 | 16.870543 | {
"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": [
[
5.511575459,
0,
0
],
[
-0.1383469911,
5.4923024739,
0
],
[
-0.0444981057,
0.1363379448,
5.5731258595
... | -84.943103 | [
[
0.02502652,
-0.28826049,
0.11928304
],
[
1.24966761,
-0.07973778,
-1.65957616
],
[
-3.95086973,
-1.04595162,
3.09889329
],
[
0.87666387,
-1.04077004,
-2.34940589
],
[
-1.07670729,
0.57745924,
2.23297526
],
[
0.80346439,
3.0793... | [
-40.03153789,
-33.28418843,
-20.02727117,
-17.03656395,
37.67000626,
12.51101247
] | matpes-20240214_13590_3 | 5.4157 | r2SCAN | null | -5.580036 | [
0.3129678585,
2.0789950168,
5.1289887929,
2.7150414091,
2.5453754682,
3.9720369807,
4.8917278136,
1.9140922895,
0.6503458448,
3.0114568083
] | [
2.080815,
0.917027,
3.550734,
3.441121,
3.380947,
3.326112,
6.221349,
6.312102,
6.362199,
6.407593
] | [
0,
0,
-0.000001,
0,
0,
0,
0.000001,
0,
0,
0
] | {
"original_mp_id": "mp-13590",
"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"
} | [
0.522631,
-0.102614,
0.229828,
0.2135,
0.236437,
0.240186,
-0.311356,
-0.33217,
-0.347182,
-0.34926
] | {
"partial_charges": [
0.781542,
0.209165,
0.135184,
0.117685,
0.16183,
0.166276,
-0.369645,
-0.390119,
-0.405501,
-0.406417
],
"bond_order_sums": [
0.526792,
3.579275,
3.654947,
3.756601,
3.775419,
3.841476,
2.832076,
2.924745,
2.974499,... |
{
"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 14:56:21.194225+00:00",
"license": null
} | 4 | [
"Cu",
"O",
"V"
] | 3 | {
"V": 1,
"Cu": 1,
"O": 2
} | {
"V": 1,
"Cu": 1,
"O": 2
} | VCuO2 | ABC2 | Cu-O-V | 49.376419 | 4.926364 | 12.344105 | {
"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": [
[
6.751567467,
0,
0
],
[
-2.8206727428,
2.9645981634,
0
],
[
-0.5529725198,
1.9103430958,
2.4668863304
... | -41.268023 | [
[
0.2510149,
-0.91154419,
-0.52797054
],
[
0.42383102,
0.22450745,
0.07369661
],
[
-1.2962124,
-0.22282893,
1.11368625
],
[
0.62136648,
0.90986566,
-0.65941233
]
] | [
-90.59149572,
-88.88768778,
-167.09884645,
-67.84241598,
-21.07098123,
79.20025758
] | matpes-20240214_997181_34 | 0 | r2SCAN | null | -4.615843 | [
1.0829008179,
0.4852499551,
1.7234025593,
1.2840469005
] | [
9.266153,
16.445318,
7.157876,
7.130653
] | [
-0.000811,
0.000202,
0.000132,
0.000089
] | {
"original_mp_id": "mp-997181",
"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"
} | [
0.954603,
0.393212,
-0.657166,
-0.690649
] | {
"partial_charges": [
1.525664,
0.335338,
-0.970659,
-0.890343
],
"bond_order_sums": [
2.780575,
2.490121,
2.34614,
2.43461
],
"spin_moments": [
-0.00084,
0.000215,
0.000142,
0.000095
],
"dipoles": [
[
-0.070699,
-0.076892,
-0.001296
... |
{
"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 14:57:06.062837+00:00",
"license": null
} | 4 | [
"Mg",
"Sn"
] | 2 | {
"Mg": 2,
"Sn": 2
} | {
"Mg": 1,
"Sn": 1
} | MgSn | AB | Mg-Sn | 101.115804 | 4.697228 | 25.278951 | {
"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": [
[
1.667956,
-2.888984,
0
],
[
1.667956,
2.888984,
0
],
[
0,
0,
10.492025
]
],
"pbc": [
... | -57.514997 | [
[
0,
0,
-0.1032892
],
[
0,
0,
0.1032892
],
[
0,
0,
-0.10598859
],
[
0,
0,
0.10598859
]
] | [
-9.85349091,
-9.85348725,
-16.79519667,
0,
0,
0
] | mp-1094753 | 0 | r2SCAN | 0.078382 | -2.46665 | [
0.1032892,
0.1032892,
0.10598859,
0.10598859
] | [
7.345591,
7.346496,
14.654395,
14.653516
] | [
-0.000002,
-0.000002,
-0.000002,
-0.000002
] | {
"original_mp_id": "mp-1094753",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.084818,
0.084818,
-0.084818,
-0.084818
] | {
"partial_charges": [
0.153088,
0.153088,
-0.153088,
-0.153088
],
"bond_order_sums": [
2.058582,
2.058582,
2.932271,
2.932271
],
"spin_moments": [
-0.000003,
-0.000003,
-0.000001,
-0.000001
],
"dipoles": [
[
0,
-0.000005,
-0.283824
... |
{
"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 14:56:19.858696+00:00",
"license": null
} | 3 | [
"In",
"La",
"Mn"
] | 3 | {
"La": 1,
"Mn": 1,
"In": 1
} | {
"La": 1,
"Mn": 1,
"In": 1
} | LaMnIn | ABC | In-La-Mn | 72.525225 | 7.06712 | 24.175075 | {
"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": [
[
3.2899790173,
0,
0
],
[
-0.1992559234,
3.5525417471,
0
],
[
-1.5033353315,
-1.9790866681,
6.2052140508
... | -67.578986 | [
[
0.2460269,
-0.28916033,
0.01851596
],
[
0.18391223,
0.16119088,
0.10915823
],
[
-0.42993913,
0.12796946,
-0.12767418
]
] | [
40.33375634,
23.42389663,
21.51747983,
13.36588369,
3.68087721,
20.97502945
] | matpes-20240214_1223071_5 | 0 | r2SCAN | null | -3.332752 | [
0.3801128421,
0.2678091248,
0.4663952556
] | [
10.116761,
13.220506,
13.662733
] | [
-0.556265,
4.007839,
-0.11303
] | {
"original_mp_id": "mp-1223071",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 145,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.168879,
0.027557,
-0.196436
] | {
"partial_charges": [
0.437943,
-0.192519,
-0.245424
],
"bond_order_sums": [
3.318883,
3.196978,
3.313462
],
"spin_moments": [
-0.614794,
3.977707,
-0.024367
],
"dipoles": [
[
0.007704,
-0.016693,
0.110188
],
[
0.0109,
0.009421... |
{
"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 14:56:15.827454+00:00",
"license": null
} | 3 | [
"Bi",
"Co",
"Tl"
] | 3 | {
"Tl": 1,
"Co": 1,
"Bi": 1
} | {
"Tl": 1,
"Co": 1,
"Bi": 1
} | TlCoBi | ABC | Bi-Co-Tl | 260.42947 | 3.011439 | 86.809823 | {
"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": [
[
28.7689141653,
0,
0
],
[
-2.2204428359,
5.5318112624,
0
],
[
0.4388566702,
-2.9792403512,
1.6364370447
... | -123.063311 | [
[
-0.26708734,
-0.21571633,
0.21752186
],
[
0.06697225,
0.07536117,
-0.57093797
],
[
0.20011509,
0.14035516,
0.35341611
]
] | [
2.98222374,
1.05083952,
1.21540839,
-2.34868159,
1.57072557,
5.26402442
] | matpes-20240214_631546_35 | 0 | r2SCAN | null | -2.565513 | [
0.4064295041,
0.5797712944,
0.4297075366
] | [
13.020924,
8.983491,
4.995585
] | [
0.026764,
1.774874,
-0.072354
] | {
"original_mp_id": "mp-631546",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 624,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.046685,
0.108389,
-0.061703
] | {
"partial_charges": [
0.032709,
-0.079377,
0.046668
],
"bond_order_sums": [
2.432864,
3.247602,
3.158327
],
"spin_moments": [
0.010509,
1.796104,
-0.077331
],
"dipoles": [
[
0.015515,
-0.024353,
0.012789
],
[
-0.063796,
-0.0164... |
{
"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 14:56:29.289948+00:00",
"license": null
} | 2 | [
"Fe",
"Rh"
] | 2 | {
"Fe": 1,
"Rh": 1
} | {
"Fe": 1,
"Rh": 1
} | FeRh | AB | Fe-Rh | 25.808136 | 10.214275 | 12.904068 | {
"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": [
[
4.1256677791,
0,
0
],
[
-2.5474337072,
2.2674636691,
0
],
[
-0.2159578775,
0.9573417692,
2.7588116182
... | -37.829642 | [
[
-0.66766425,
1.02534278,
-1.32455439
],
[
0.66766425,
-1.02534278,
1.32455439
]
] | [
252.99120935,
327.40494805,
225.7477887,
-290.25943228,
175.07407888,
18.47051687
] | matpes-20240214_1224847_39 | 0 | r2SCAN | null | -4.889198 | [
1.8032048412,
1.8032048412
] | [
13.394033,
15.605967
] | [
3.198497,
0.778572
] | {
"original_mp_id": "mp-1224847",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 80,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.04256,
-0.04256
] | {
"partial_charges": [
0.347603,
-0.347603
],
"bond_order_sums": [
3.949042,
4.816277
],
"spin_moments": [
2.986213,
0.990858
],
"dipoles": [
[
0.004957,
0.003095,
-0.027237
],
[
-0.004599,
-0.013086,
0.039242
]
],
"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 14:56:31.344622+00:00",
"license": null
} | 7 | [
"Co",
"Ga",
"O",
"S"
] | 4 | {
"Ga": 2,
"Co": 1,
"S": 2,
"O": 2
} | {
"Ga": 2,
"Co": 1,
"S": 2,
"O": 2
} | Ga2Co(SO)2 | AB2C2D2 | Co-Ga-O-S | 125.299042 | 3.902999 | 17.899863 | {
"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": [
[
8.0944639175,
0,
0
],
[
0.6424500665,
5.7196692012,
0
],
[
0.9613871945,
-2.8584182626,
2.7063798306
... | -65.961458 | [
[
0.92107381,
-1.2491118,
-0.15519583
],
[
0.38969221,
0.23299763,
0.04612563
],
[
-1.30687758,
-0.2799014,
-0.30366123
],
[
-0.14228202,
0.04511003,
0.1417616
],
[
1.11677435,
0.53352666,
-0.18833619
],
[
-0.00474577,
0.5244067... | [
37.70747909,
-12.59984163,
-21.11524627,
45.00613797,
1.8357904,
-4.63658047
] | matpes-20240214_1147573_6 | 0 | r2SCAN | null | -3.426349 | [
1.5597252957,
0.4563720937,
1.3705779604,
0.2058529554,
1.2519209904,
0.5288099973,
1.0669467224
] | [
11.873767,
12.010725,
7.912916,
6.808236,
6.263865,
7.002049,
7.128442
] | [
-0.009886,
-0.09294,
2.224686,
-0.068801,
-0.060152,
-0.047937,
0.135991
] | {
"original_mp_id": "mp-1147573",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.237441,
0.249462,
0.580434,
-0.214181,
-0.02229,
-0.350654,
-0.480212
] | {
"partial_charges": [
0.615962,
0.563037,
0.912213,
-0.562548,
-0.292843,
-0.486646,
-0.749175
],
"bond_order_sums": [
2.969529,
2.893434,
2.667222,
2.608463,
3.474365,
2.278262,
2.146401
],
"spin_moments": [
-0.009769,
-0.094735,
2.338394,
... |
{
"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 14:56:41.221943+00:00",
"license": null
} | 8 | [
"Ag",
"Fe",
"Se"
] | 3 | {
"Fe": 2,
"Ag": 2,
"Se": 4
} | {
"Fe": 1,
"Ag": 1,
"Se": 2
} | FeAgSe2 | ABC2 | Ag-Fe-Se | 184.919993 | 5.776385 | 23.114999 | {
"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": [
[
6.7671202348,
0,
0
],
[
1.6941819079,
6.5978965017,
0
],
[
-4.2331127932,
-3.3115271772,
4.1416603137
... | -129.654714 | [
[
-0.34535332,
-0.27510878,
0.15416802
],
[
0.59875621,
0.14894032,
-0.16627567
],
[
0.40116882,
-0.32425128,
0.29334733
],
[
0.27066896,
0.10128129,
-0.22354027
],
[
0.67320968,
-0.43305598,
-0.18627
],
[
-0.99009818,
0.8982347... | [
23.05964303,
48.0590452,
50.19053202,
-2.66945394,
0.16957841,
8.46181051
] | matpes-20240214_1096959_0 | 0 | r2SCAN | null | -3.255808 | [
0.4676767418,
0.6390147231,
0.5934037165,
0.3653626116,
0.821854773,
1.6138423802,
1.1891508153,
0.8838826701
] | [
13.051973,
13.025759,
10.640498,
10.634987,
6.627976,
6.688732,
6.674548,
6.655527
] | [
3.444191,
3.540575,
0.103351,
0.096845,
0.20524,
0.277211,
0.230869,
0.224582
] | {
"original_mp_id": "mp-1096959",
"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"
} | [
0.389113,
0.406818,
0.298669,
0.283429,
-0.350702,
-0.34832,
-0.342336,
-0.336671
] | {
"partial_charges": [
0.674953,
0.701662,
0.410951,
0.398163,
-0.543189,
-0.557439,
-0.545414,
-0.539687
],
"bond_order_sums": [
3.496513,
3.419961,
2.486054,
2.413337,
3.508767,
3.177023,
3.196891,
3.251621
],
"spin_moments": [
3.430087,
... |
{
"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 14:56:59.981260+00:00",
"license": null
} | 5 | [
"Fe",
"Ge",
"Np"
] | 3 | {
"Np": 1,
"Fe": 2,
"Ge": 2
} | {
"Np": 1,
"Fe": 2,
"Ge": 2
} | Np(FeGe)2 | AB2C2 | Fe-Ge-Np | 81.532265 | 10.060514 | 16.306453 | {
"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": [
[
6.4491862982,
0,
0
],
[
-1.7248966015,
3.2226214235,
0
],
[
0.823744903,
0.2913273161,
3.9229727975
... | -137.99148 | [
[
-1.51606069,
-1.1846598,
-1.29399712
],
[
-0.19429233,
-0.33861431,
0.19218869
],
[
1.05663055,
1.01502834,
1.27853411
],
[
0.72526868,
0.37921877,
-0.52559086
],
[
-0.07154622,
0.129027,
0.34886517
]
] | [
53.58655646,
51.98747228,
146.44392051,
43.99137995,
35.29508297,
-25.29587696
] | matpes-20240214_672953_8 | 0 | r2SCAN | null | -4.049017 | [
2.318682256,
0.4351386595,
1.9445822484,
0.9726599024,
0.3787792697
] | [
14.195465,
14.092867,
14.179786,
14.2877,
14.244183
] | [
3.569294,
-2.00258,
-1.465431,
0.03896,
0.016456
] | {
"original_mp_id": "mp-672953",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 141,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.479824,
0.074903,
-0.084601,
-0.27608,
-0.194046
] | {
"partial_charges": [
0.934534,
-0.299128,
-0.527261,
-0.074681,
-0.033464
],
"bond_order_sums": [
5.427257,
4.382562,
4.908737,
3.785546,
3.632432
],
"spin_moments": [
3.76161,
-2.034553,
-1.532961,
-0.01128,
-0.026117
],
"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 14:57:26.223619+00:00",
"license": null
} | 8 | [
"Ag",
"Cu",
"Mn",
"O"
] | 4 | {
"Mn": 1,
"Cu": 1,
"Ag": 2,
"O": 4
} | {
"Mn": 1,
"Cu": 1,
"Ag": 2,
"O": 4
} | MnCu(AgO2)2 | ABC2D4 | Ag-Cu-Mn-O | 101.258826 | 6.53036 | 12.657353 | {
"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": [
[
3.0706,
0,
0
],
[
0,
5.278948,
0
],
[
0,
1.789378,
6.246867
]
],
"pbc": [
true,
... | -100.121952 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.57395614,
0.08981802
],
[
0,
0.3861596,
0.37862297
],
[
0,
0.57395614,
-0.08981802
],
[
0,
-0.3861596,
-0.37862297
]
] | [
-82.55395485,
-100.32689772,
-84.06356524,
8.32316633,
0,
0
] | mp-1221712 | 0 | r2SCAN | -1.006092 | -3.962027 | [
0,
0,
0,
0,
0.5809414147,
0.5408091993,
0.5809414147,
0.5408091993
] | [
11.135747,
15.710039,
10.444762,
10.454095,
7.054622,
7.07306,
7.054648,
7.073028
] | [
3.31558,
0.768304,
0.020173,
0.029442,
0.18059,
0.08394,
0.180589,
0.08394
] | {
"original_mp_id": "mp-1221712",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.720785,
0.745465,
0.38168,
0.359371,
-0.56215,
-0.5415,
-0.56215,
-0.5415
] | {
"partial_charges": [
1.427468,
1.200491,
0.402275,
0.391748,
-0.881006,
-0.829985,
-0.881006,
-0.829985
],
"bond_order_sums": [
2.911573,
2.162054,
2.422329,
2.42823,
2.186308,
2.157766,
2.186308,
2.157766
],
"spin_moments": [
3.448347,
... |
{
"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 14:58:00.874386+00:00",
"license": null
} | 10 | [
"Ge",
"Mg",
"Tb"
] | 3 | {
"Tb": 4,
"Mg": 2,
"Ge": 4
} | {
"Tb": 2,
"Mg": 1,
"Ge": 2
} | Tb2MgGe2 | AB2C2 | Ge-Mg-Tb | 224.350069 | 7.215563 | 22.435007 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mbm",
"number": 127,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
4.24497455
],
[
7.26985181,
0,
0
],
[
0,
7.26985181,
0
]
],
"pbc": [
true,
... | -216.04298 | [
[
-0.05558751,
-0.05558751,
0
],
[
0.05558751,
0.05558751,
0
],
[
0.05558751,
-0.05558751,
0
],
[
-0.05558751,
0.05558751,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02955742,
0.02955742,
0
],
[
-0.02955742,
... | [
5.96159135,
5.96159135,
15.12841821,
0,
0,
0
] | mp-867301 | 0 | r2SCAN | 0.343071 | -2.966385 | [
0.0786126105,
0.0786126105,
0.0786126105,
0.0786126105,
0,
0,
0.0418005042,
0.0418005042,
0.0418005042,
0.0418005042
] | [
17.660638,
17.660653,
17.660653,
17.660638,
7.061736,
7.061736,
15.836768,
15.780202,
15.780202,
15.836768
] | [
-0.157203,
-0.157204,
-0.157204,
-0.157203,
0.014154,
0.014154,
0.038332,
0.038233,
0.038233,
0.038332
] | {
"original_mp_id": "mp-867301",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.52476,
0.52476,
0.52476,
0.52476,
0.213319,
0.213319,
-0.631419,
-0.631419,
-0.631419,
-0.631419
] | {
"partial_charges": [
0.96878,
0.96878,
0.96878,
0.96878,
0.518002,
0.518002,
-1.227781,
-1.227781,
-1.227781,
-1.227781
],
"bond_order_sums": [
3.021363,
3.021363,
3.021363,
3.021363,
2.113944,
2.113944,
4.104276,
4.104276,
4.104276,
... |
{
"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 14:56:26.911367+00:00",
"license": null
} | 3 | [
"B",
"Cu",
"Zr"
] | 3 | {
"Zr": 1,
"Cu": 1,
"B": 1
} | {
"Zr": 1,
"Cu": 1,
"B": 1
} | ZrCuB | ABC | B-Cu-Zr | 51.662908 | 5.322072 | 17.220969 | {
"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": [
[
3.373118211,
0,
0
],
[
1.6418839652,
3.9551084396,
0
],
[
0.4980063405,
0.3147150148,
3.8724773698
... | -39.62244 | [
[
0.74493794,
0.09559166,
-0.12805461
],
[
-0.87064506,
0.05567491,
-0.30321782
],
[
0.12570712,
-0.15126657,
0.43127243
]
] | [
21.89941425,
-49.5985112,
-47.93850461,
-44.09958979,
-11.88203349,
24.99011193
] | matpes-20240214_1100435_13 | 0 | r2SCAN | null | -4.933439 | [
0.7618846914,
0.9236144014,
0.4740039705
] | [
10.454033,
17.360027,
4.18594
] | [
-0.000008,
-0.000005,
0.000005
] | {
"original_mp_id": "mp-1100435",
"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"
} | [
0.789037,
0.301237,
-1.090274
] | {
"partial_charges": [
1.182319,
-0.116932,
-1.065388
],
"bond_order_sums": [
3.65461,
3.498683,
4.304689
],
"spin_moments": [
-0.00001,
-0.000003,
0.000006
],
"dipoles": [
[
0.023874,
-0.060429,
0.0087
],
[
-0.055323,
-0.071997... |
{
"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 14:56:51.180902+00:00",
"license": null
} | 19 | [
"C",
"Mo",
"O",
"P",
"Tl"
] | 5 | {
"Tl": 2,
"Mo": 3,
"P": 1,
"C": 1,
"O": 12
} | {
"Tl": 2,
"Mo": 3,
"P": 1,
"C": 1,
"O": 12
} | Tl2Mo3PCO12 | ABC2D3E12 | C-Mo-O-P-Tl | 332.656936 | 4.650131 | 17.50826 | {
"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": [
[
7.515782936,
0,
0
],
[
-0.8381515045,
5.2502852113,
0
],
[
-1.7563305917,
-1.560193226,
8.4302306746
... | -303.275085 | [
[
-0.27298386,
-0.08283738,
0.137153
],
[
0.56055333,
-0.24520077,
-0.13618676
],
[
2.73492546,
1.18351515,
0.88998818
],
[
1.32774655,
0.3638073,
-2.12285178
],
[
1.03740701,
1.5238658,
0.38451474
],
[
-0.07966944,
-2.64378254,... | [
-63.09452367,
-46.0446775,
-44.04557601,
28.96873853,
26.91439107,
-22.40154825
] | matpes-20240214_722560_8 | 0 | r2SCAN | null | -4.903522 | [
0.316533039,
0.6268096098,
3.110081083,
2.5301712061,
1.8831441437,
2.6652172788,
0.7011121498,
1.7870610549,
1.8046997407,
2.4661338599,
1.8584573656,
1.3812528767,
1.1982952461,
2.6996019104,
1.3173502547,
1.8339341787,
2.4882820638,
2.7505725995,
1.7084749795
] | [
12.148008,
12.147076,
9.717309,
9.405323,
9.372283,
1.573214,
3.696756,
7.058327,
7.008284,
7.002984,
7.062603,
6.763068,
7.051768,
6.860457,
7.013423,
6.88262,
7.424422,
7.415179,
7.396896
] | [
0.00082,
0.002332,
0.658591,
-0.079901,
-0.03645,
0.017949,
0.11413,
0.197151,
-0.003964,
0.037528,
0.00529,
0.011173,
0.037838,
-0.033919,
0.016256,
0.005978,
0.021134,
0.022112,
0.00595
] | {
"original_mp_id": "mp-722560",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 54,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.447325,
0.444136,
1.343795,
1.519831,
1.525887,
0.365917,
-0.016316,
-0.193995,
-0.594747,
-0.565872,
-0.568567,
-0.475048,
-0.578622,
-0.485917,
-0.573398,
-0.503314,
-0.370694,
-0.351439,
-0.368963
] | {
"partial_charges": [
0.781293,
0.788471,
1.832968,
2.161408,
2.203758,
1.264319,
-0.221898,
-0.185718,
-0.853099,
-0.864408,
-0.916171,
-0.593506,
-0.938742,
-0.667721,
-0.875394,
-0.72769,
-0.764672,
-0.731159,
-0.692038
],
"bond_order... |
{
"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 14:57:11.669973+00:00",
"license": null
} | 9 | [
"Ag",
"Er",
"Sn"
] | 3 | {
"Er": 3,
"Ag": 3,
"Sn": 3
} | {
"Er": 1,
"Ag": 1,
"Sn": 1
} | ErAgSn | ABC | Ag-Er-Sn | 206.894926 | 9.482814 | 22.988325 | {
"crystal_system": "Hexagonal",
"symbol": "P-62m",
"number": 189,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.31988885,
1e-8,
0
],
[
-3.65994391,
6.33920882,
0
],
[
0,
0,
4.45872097
]
],
"pbc": [
... | -252.869264 | [
[
-0.00343463,
0.00594895,
0
],
[
-0.00343463,
-0.00594895,
0
],
[
0.00686926,
0,
0
],
[
0.01328226,
-0.02300555,
0
],
[
0.01328227,
0.02300555,
0
],
[
-0.02656453,
0,
0
],
[
0,
0,
0
],
[
0,
0,
... | [
17.46556733,
17.46556252,
9.86577229,
0,
0,
0.00000144
] | mp-13265 | 0 | r2SCAN | -0.720718 | -3.663687 | [
0.0068692568,
0.0068692568,
0.00686926,
0.0265645207,
0.0265645257,
0.02656453,
0,
0,
0
] | [
20.500912,
20.502091,
20.500973,
11.530164,
11.519988,
11.53739,
14.597123,
15.15565,
15.155711
] | [
2.819131,
2.819199,
2.819131,
0.006758,
0.006755,
0.006768,
-0.018554,
0.000549,
0.000549
] | {
"original_mp_id": "mp-13265",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.444617,
0.444608,
0.444617,
0.186492,
0.186488,
0.186492,
-0.538715,
-0.6773,
-0.6773
] | {
"partial_charges": [
1.194496,
1.194484,
1.194496,
-0.164239,
-0.164256,
-0.164239,
-0.637647,
-1.226548,
-1.226548
],
"bond_order_sums": [
2.613811,
2.613829,
2.613811,
3.444648,
3.44467,
3.444648,
4.401375,
4.563312,
4.563312
],
"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 14:56:28.824266+00:00",
"license": null
} | 2 | [
"La",
"N"
] | 2 | {
"La": 1,
"N": 1
} | {
"La": 1,
"N": 1
} | LaN | AB | La-N | 42.866389 | 5.923443 | 21.433195 | {
"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": [
[
3.8044771045,
0,
0
],
[
-0.1138950783,
3.4719540311,
0
],
[
1.9577397624,
0.8811650324,
3.2452485215
... | -40.866976 | [
[
1.86670408,
0.16212553,
-0.80751021
],
[
-1.86670408,
-0.16212553,
0.80751021
]
] | [
1.7447117,
30.97843779,
11.97258135,
-54.59700968,
-54.13572397,
62.83041533
] | matpes-20240214_13132_9 | 0.6395 | r2SCAN | null | -5.331241 | [
2.0403287845,
2.0403287845
] | [
9.273374,
6.726626
] | [
-0.000023,
0.000023
] | {
"original_mp_id": "mp-13132",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 21,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.222028,
-1.222028
] | {
"partial_charges": [
1.512048,
-1.512048
],
"bond_order_sums": [
3.125849,
2.712375
],
"spin_moments": [
-0.000023,
0.000023
],
"dipoles": [
[
-0.097626,
-0.065209,
0.009109
],
[
-0.012901,
-0.036573,
0.017496
]
],
"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 14:56:35.385632+00:00",
"license": null
} | 5 | [
"Au",
"O",
"Sb"
] | 3 | {
"Sb": 1,
"Au": 1,
"O": 3
} | {
"Sb": 1,
"Au": 1,
"O": 3
} | SbAuO3 | ABC3 | Au-O-Sb | 86.378684 | 7.049897 | 17.275737 | {
"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": [
[
3.8275623208,
0,
0
],
[
-0.0638487193,
6.9885310088,
0
],
[
-0.0755859002,
-1.7548631469,
3.2292258338
... | -96.818384 | [
[
0.44003819,
1.0718934,
1.54463689
],
[
-0.8357822,
0.15310786,
-0.22172996
],
[
0.42754609,
0.13691369,
-0.50590542
],
[
0.4249379,
-1.19726189,
-0.57881871
],
[
-0.45673999,
-0.16465306,
-0.23818281
]
] | [
-2.8708479,
-5.2819963,
-13.76786558,
10.63732825,
14.15678457,
20.6956474
] | matpes-20240214_1186920_3 | 0 | r2SCAN | null | -3.366557 | [
1.9309303953,
0.8781446793,
0.6763736479,
1.3960799945,
0.5407893302
] | [
2.254557,
10.521213,
7.109463,
6.999403,
7.115364
] | [
0,
0,
0,
0,
0.000001
] | {
"original_mp_id": "mp-1186920",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.944688,
0.407801,
-0.431941,
-0.474363,
-0.446185
] | {
"partial_charges": [
1.985292,
0.390031,
-0.808482,
-0.722888,
-0.843952
],
"bond_order_sums": [
4.460236,
2.40312,
2.082602,
2.653578,
1.98829
],
"spin_moments": [
0,
0.000001,
0,
0,
0.000001
],
"dipoles": [
[
0.034585,
0.16243... |
{
"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 14:56:42.921229+00:00",
"license": null
} | 5 | [
"K",
"O",
"U"
] | 3 | {
"K": 1,
"U": 1,
"O": 3
} | {
"K": 1,
"U": 1,
"O": 3
} | KUO3 | ABC3 | K-O-U | 174.05544 | 3.10179 | 34.811088 | {
"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": [
[
4.2813739424,
0,
0
],
[
-0.3799204932,
4.1711913019,
0
],
[
1.3139615488,
1.9886239472,
9.7464022721
... | -117.749652 | [
[
-0.16288835,
-0.29698427,
-0.5123942
],
[
0.42165572,
0.70106586,
-1.34299812
],
[
0.61018624,
-0.27615397,
-0.10422113
],
[
-0.12150731,
0.38597423,
1.91882936
],
[
-0.7474463,
-0.51390185,
0.04078409
]
] | [
-6.05304389,
12.42783064,
19.81042115,
0.51090089,
-6.87088889,
14.96958555
] | matpes-20240214_4126_4 | 0.6747 | r2SCAN | null | -5.714192 | [
0.614231298,
1.5725555114,
0.6778276378,
1.9610319338,
0.907983714
] | [
8.123138,
11.250278,
7.188692,
7.238869,
7.199022
] | [
0.002596,
1.084261,
-0.03487,
-0.01745,
-0.034538
] | {
"original_mp_id": "mp-4126",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.837439,
1.93421,
-0.868399,
-1.039565,
-0.863686
] | {
"partial_charges": [
0.903664,
2.691874,
-1.187015,
-1.216233,
-1.19229
],
"bond_order_sums": [
0.56699,
4.349318,
2.054062,
1.860884,
1.998425
],
"spin_moments": [
0.000319,
1.111725,
-0.044267,
-0.024769,
-0.043008
],
"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 14:57:04.651389+00:00",
"license": null
} | 4 | [
"Pr",
"W"
] | 2 | {
"Pr": 1,
"W": 3
} | {
"Pr": 1,
"W": 3
} | PrW3 | AB3 | Pr-W | 83.559632 | 13.760271 | 20.889908 | {
"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": [
[
5.2747506307,
0,
0
],
[
-1.2501400024,
2.585688726,
0
],
[
0.2081194784,
-1.3476746765,
6.1265832931
... | -181.931837 | [
[
-0.09688865,
-0.62953599,
-0.23990679
],
[
-0.29004526,
0.39523229,
-0.03238787
],
[
0.4424872,
0.16568909,
0.93239933
],
[
-0.05555329,
0.06861461,
-0.66010467
]
] | [
-92.58238567,
-152.87926515,
-60.93283609,
17.05538602,
-5.12123953,
-24.35748414
] | matpes-20240214_975787_41 | 0 | r2SCAN | null | -5.909037 | [
0.6806307671,
0.4913082434,
1.0452828839,
0.665982213
] | [
12.161438,
14.331057,
14.372661,
14.134845
] | [
2.409691,
0.123056,
0.152018,
0.012706
] | {
"original_mp_id": "mp-975787",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 712,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.163002,
0.066692,
0.039002,
0.057309
] | {
"partial_charges": [
0.598142,
-0.207709,
-0.241027,
-0.149406
],
"bond_order_sums": [
3.823984,
5.380176,
5.442392,
5.463475
],
"spin_moments": [
2.631222,
0.039646,
0.048404,
-0.021801
],
"dipoles": [
[
-0.018538,
-0.012252,
-0.0169... |
{
"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 14:56:04.287946+00:00",
"license": null
} | 2 | [
"Ni",
"V"
] | 2 | {
"V": 1,
"Ni": 1
} | {
"V": 1,
"Ni": 1
} | VNi | AB | Ni-V | 24.032145 | 7.575397 | 12.016072 | {
"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": [
[
2.4734735829,
0,
0
],
[
0.0492541712,
2.5905432832,
0
],
[
-0.0182673934,
-0.6922962577,
3.7505451623
... | -26.019218 | [
[
0.4038472,
0.05459628,
0.56783785
],
[
-0.4038472,
-0.05459628,
-0.56783785
]
] | [
48.41536762,
-89.98917526,
46.1861085,
169.62256496,
16.78682783,
-1.40709733
] | matpes-20240214_1216313_37 | 0 | r2SCAN | null | -4.640511 | [
0.6989371493,
0.6989371493
] | [
10.255716,
16.744285
] | [
0.013739,
0.002546
] | {
"original_mp_id": "mp-1216313",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 638,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.132714,
-0.132714
] | {
"partial_charges": [
0.445489,
-0.445489
],
"bond_order_sums": [
3.969566,
3.994744
],
"spin_moments": [
0.013738,
0.002546
],
"dipoles": [
[
0.012305,
-0.013551,
0.015747
],
[
-0.008413,
0.003956,
-0.060757
]
],
"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 14:57:33.322619+00:00",
"license": null
} | 12 | [
"Ba",
"I"
] | 2 | {
"Ba": 4,
"I": 8
} | {
"Ba": 1,
"I": 2
} | BaI2 | AB2 | Ba-I | 523.248301 | 4.965111 | 43.604025 | {
"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": [
[
5.37241696,
0,
0
],
[
0,
8.996316,
0
],
[
0,
0,
10.82613439
]
],
"pbc": [
true,
... | -332.56945 | [
[
0,
-0.00187343,
0.00908401
],
[
0,
0.00187343,
-0.00908401
],
[
0,
-0.00187343,
-0.00908401
],
[
0,
0.00187343,
0.00908401
],
[
0,
-0.01078869,
-0.00636061
],
[
0,
0.01078869,
0.00636061
],
[
0,
-0.01078869,
... | [
-1.90825228,
-1.78538473,
-2.34815515,
0,
0,
0
] | mp-23260 | 3.8578 | r2SCAN | -2.078792 | -3.59715 | [
0.0092751807,
0.0092751807,
0.0092751807,
0.0092751807,
0.0125241044,
0.0125241044,
0.0125241044,
0.0125241044,
0.0139561619,
0.0139561619,
0.0139561619,
0.0139561619
] | [
8.461047,
8.461047,
8.461047,
8.461047,
7.779379,
7.779379,
7.779379,
7.779379,
7.759574,
7.759574,
7.759574,
7.759574
] | [
0.000001,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-23260",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.351139,
0.351139,
0.351139,
0.351139,
-0.165343,
-0.165343,
-0.165343,
-0.165343,
-0.185795,
-0.185795,
-0.185795,
-0.185795
] | {
"partial_charges": [
1.331803,
1.331803,
1.331803,
1.331803,
-0.672288,
-0.672288,
-0.672288,
-0.672288,
-0.659515,
-0.659515,
-0.659515,
-0.659515
],
"bond_order_sums": [
1.48247,
1.48247,
1.48247,
1.48247,
1.198059,
1.198059,
1.198059... |
{
"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 14:56:41.171003+00:00",
"license": null
} | 9 | [
"Si",
"Ta"
] | 2 | {
"Ta": 3,
"Si": 6
} | {
"Ta": 1,
"Si": 2
} | TaSi2 | AB2 | Si-Ta | 131.646479 | 8.972785 | 14.627387 | {
"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": [
[
5.24591892,
0,
0
],
[
1.3469205531,
3.4259460234,
0
],
[
0.0769779927,
0.692564398,
7.3249920501
... | -195.865745 | [
[
0.90743062,
-0.10938768,
-0.47129499
],
[
0.64799517,
-0.64973988,
1.06699343
],
[
0.32624487,
0.94551498,
-0.46865053
],
[
-1.40405927,
-0.06288215,
1.50136861
],
[
-0.17794799,
-0.0031883,
-0.19951183
],
[
-0.32170469,
0.663... | [
5.50227002,
95.9454924,
100.36194023,
32.6306327,
-21.97716612,
-18.99704753
] | matpes-20240214_11192_7 | 0 | r2SCAN | null | -5.541959 | [
1.0283554649,
1.4073146882,
1.1045667078,
2.0565612808,
0.2673586032,
0.8852082704,
0.9134806452,
1.889552693,
1.6834484531
] | [
10.058766,
10.033223,
9.942818,
4.30105,
4.457842,
4.272742,
4.577418,
4.817857,
4.538283
] | [
0.000007,
0.000016,
0.000015,
0.000001,
0.000003,
0,
0.000001,
0.000002,
0.000001
] | {
"original_mp_id": "mp-11192",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 74,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.873608,
0.818938,
0.933268,
-0.407779,
-0.408282,
-0.410547,
-0.469889,
-0.53498,
-0.394337
] | {
"partial_charges": [
0.426329,
0.423114,
0.519133,
-0.20868,
-0.196992,
-0.184304,
-0.257912,
-0.340975,
-0.179711
],
"bond_order_sums": [
4.879975,
4.794708,
4.792226,
4.850696,
4.626928,
4.638695,
4.963461,
4.994023,
4.691275
],
"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 14:57:31.237317+00:00",
"license": null
} | 3 | [
"Al",
"Nd",
"Si"
] | 3 | {
"Nd": 1,
"Al": 1,
"Si": 1
} | {
"Nd": 1,
"Al": 1,
"Si": 1
} | NdAlSi | ABC | Al-Nd-Si | 77.829738 | 4.252365 | 25.943246 | {
"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": [
[
4.2319160887,
0,
0
],
[
0.3342393914,
3.8231116294,
0
],
[
-1.2661218641,
1.9122982975,
4.8105146643
... | -48.694145 | [
[
-0.19476846,
-0.33968588,
-0.21151065
],
[
0.34917391,
0.33512753,
0.21741263
],
[
-0.15440545,
0.00455835,
-0.00590199
]
] | [
-46.55286058,
13.07379286,
15.69049063,
-14.46190131,
-4.11722443,
21.2567
] | matpes-20240214_1220155_5 | 0 | r2SCAN | null | -3.777506 | [
0.4450370829,
0.530566803,
0.1545854296
] | [
12.824018,
2.561425,
5.614556
] | [
3.809396,
0.403241,
0.099654
] | {
"original_mp_id": "mp-1220155",
"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"
} | [
0.694092,
-0.26317,
-0.430923
] | {
"partial_charges": [
0.874262,
0.056425,
-0.930687
],
"bond_order_sums": [
2.803163,
3.225511,
3.712184
],
"spin_moments": [
4.217609,
0.112797,
-0.018115
],
"dipoles": [
[
-0.066245,
0.01522,
-0.013468
],
[
0.037836,
0.007491... |
{
"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 14:56:47.755606+00:00",
"license": null
} | 14 | [
"As",
"C",
"N"
] | 3 | {
"As": 2,
"C": 6,
"N": 6
} | {
"As": 1,
"C": 3,
"N": 3
} | As(CN)3 | AB3C3 | As-C-N | 307.410071 | 1.652639 | 21.957862 | {
"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": [
[
5.9786308967,
0,
0
],
[
-2.022972135,
6.161672648,
0
],
[
1.3026318144,
-1.5019991411,
8.3448344805
... | -127.852954 | [
[
-2.63876837,
0.94473153,
1.65565983
],
[
0.14986961,
-2.18989983,
0.16814868
],
[
3.51496661,
-0.5217275,
-1.87763163
],
[
0.5829571,
1.17953044,
-0.16122305
],
[
1.14730122,
-0.45760087,
-2.17981198
],
[
1.59950201,
0.5637830... | [
-5.8161864,
-8.18756779,
4.40166215,
17.23700228,
6.16794692,
-11.73372618
] | matpes-20240214_623837_2 | 1.4754 | r2SCAN | null | -4.527852 | [
3.2552765853,
2.2014531892,
4.0190409791,
1.3255655062,
2.5054498426,
2.156812991,
2.2828724279,
1.8498772629,
2.2064044699,
0.9190316562,
1.1907991486,
1.6257401549,
0.9073128574,
0.8776622945
] | [
3.628767,
3.668599,
3.285497,
3.277854,
3.274416,
3.293809,
3.248691,
3.293649,
6.183813,
6.242485,
6.136815,
6.154741,
6.201855,
6.10901
] | [
0.000003,
0,
-0.000002,
-0.000001,
-0.000003,
0.000001,
0.000001,
0.000001,
0,
0.000001,
-0.000001,
0,
0.000001,
-0.000001
] | {
"original_mp_id": "mp-623837",
"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"
} | [
0.518635,
0.492695,
0.093003,
0.094147,
0.078611,
0.076341,
0.094095,
0.113118,
-0.261313,
-0.299769,
-0.241832,
-0.254905,
-0.277322,
-0.225503
] | {
"partial_charges": [
0.805499,
0.761081,
-0.000995,
-0.029105,
-0.04389,
-0.073979,
-0.030946,
-0.000532,
-0.22394,
-0.29471,
-0.168986,
-0.247813,
-0.265973,
-0.185713
],
"bond_order_sums": [
2.821634,
2.924947,
3.628212,
3.645269,
3.7... |
{
"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 14:57:53.784197+00:00",
"license": null
} | 16 | [
"Fe",
"Li",
"Nb",
"O"
] | 4 | {
"Li": 3,
"Nb": 1,
"Fe": 4,
"O": 8
} | {
"Li": 3,
"Nb": 1,
"Fe": 4,
"O": 8
} | Li3Nb(FeO2)4 | AB3C4D8 | Fe-Li-Nb-O | 164.436507 | 4.696794 | 10.277282 | {
"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": [
[
3.119459,
5.227159,
0
],
[
-3.119459,
5.227159,
0
],
[
0,
3.677119,
5.042237
]
],
"pbc": ... | -167.306186 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.16579769,
-0.47604651
],
[
-0.2490626,
0.03703309,
... | [
-78.78622427,
-64.40433486,
-84.86872738,
2.0996729,
0,
0
] | mp-1177575 | 0.0628 | r2SCAN | -1.8818 | -5.157655 | [
0,
0,
0,
0,
0,
0,
0,
0,
0.5040924059,
0.353129867,
0.353129867,
0.5040924059,
0.2887146949,
0.353129867,
0.353129867,
0.2887146949
] | null | null | {
"original_mp_id": "mp-1177575",
"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 14:56:35.467268+00:00",
"license": null
} | 3 | [
"Au",
"Li",
"Sb"
] | 3 | {
"Li": 1,
"Sb": 1,
"Au": 1
} | {
"Li": 1,
"Sb": 1,
"Au": 1
} | LiSbAu | ABC | Au-Li-Sb | 66.739497 | 8.102904 | 22.246499 | {
"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": [
[
5.4497555184,
0,
0
],
[
2.8965422958,
3.8498456087,
0
],
[
3.0960648963,
0.2004536999,
3.1809921326
... | -79.404232 | [
[
-0.07728126,
-0.99089813,
-0.09106832
],
[
0.03280521,
0.82961088,
-0.0088878
],
[
0.04447605,
0.16128725,
0.09995613
]
] | [
-47.11885911,
39.61611482,
-31.88732824,
4.28464677,
13.06546926,
-17.44963526
] | matpes-20240214_12564_17 | 0 | r2SCAN | null | -2.768426 | [
0.9980706068,
0.8303068029,
0.1948920829
] | [
2.124565,
5.138058,
11.737377
] | [
0,
0.000002,
0
] | {
"original_mp_id": "mp-12564",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 53,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.117802,
-0.245472,
0.12767
] | {
"partial_charges": [
0.743438,
-0.362988,
-0.38045
],
"bond_order_sums": [
0.588075,
3.866641,
3.521033
],
"spin_moments": [
0,
0.000002,
0
],
"dipoles": [
[
-0.004661,
-0.001484,
0.003807
],
[
0.055681,
0.094358,
0.0329... |
{
"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 14:56:54.848549+00:00",
"license": null
} | 4 | [
"Hg",
"Ho",
"Tl"
] | 3 | {
"Ho": 2,
"Tl": 1,
"Hg": 1
} | {
"Ho": 2,
"Tl": 1,
"Hg": 1
} | Ho2TlHg | ABC2 | Hg-Ho-Tl | 102.09453 | 11.951869 | 25.523633 | {
"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,
3.70957503,
3.70957503
],
[
3.70957503,
0,
3.70957503
],
[
3.70957503,
3.70957503,
0
]
],
... | -179.031936 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
31.11183027,
31.11183027,
31.11183027,
0,
0,
0
] | mp-1184618 | 0 | r2SCAN | -0.479071 | -2.510248 | [
0,
0,
0,
0
] | [
19.655303,
19.65531,
14.411981,
13.277408
] | [
3.445533,
3.445533,
-0.003074,
-0.048242
] | {
"original_mp_id": "mp-1184618",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.229113,
0.229113,
-0.470258,
0.012033
] | {
"partial_charges": [
1.160296,
1.160296,
-1.306422,
-1.01417
],
"bond_order_sums": [
2.362633,
2.362633,
3.323235,
2.908702
],
"spin_moments": [
3.443081,
3.443081,
-0.007352,
-0.039061
],
"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 14:57:53.939009+00:00",
"license": null
} | 22 | [
"Ir",
"N",
"O"
] | 3 | {
"Ir": 1,
"N": 9,
"O": 12
} | {
"Ir": 1,
"N": 9,
"O": 12
} | Ir(N3O4)3 | AB9C12 | Ir-N-O | 419.941301 | 2.017719 | 19.088241 | {
"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": [
[
6.10211,
5.627884,
0.16496
],
[
-0.032924,
5.870462,
6.788274
],
[
5.795125,
0.499575,
6.244672
]... | -194.411745 | [
[
0.12599515,
-0.53094308,
0.24472156
],
[
0.4008238,
-0.21352256,
-0.64098948
],
[
-0.19277184,
0.26186201,
-0.06313211
],
[
1.00203883,
0.59776481,
0.03806215
],
[
0.04477612,
-0.11021807,
-0.18438896
],
[
-0.11606846,
-0.1181... | [
-21.51671022,
-19.64600122,
-18.67285161,
3.99206951,
2.40263036,
-3.83589539
] | mp-1181246 | 0.7845 | r2SCAN | 0.526839 | -3.213628 | [
0.5980501433,
0.785569294,
0.3312376155,
1.1674130855,
0.2194361238,
0.165861738,
0.2268894632,
0.137734949,
0.5022466389,
0.0367980788,
0.6619478195,
1.3154365334,
0.9994870786,
0.8826793153,
0.5101365408,
0.4844546509,
0.4210849853,
0.2775116596,
0.3917132957,
0.7641221611,
... | [
7.627711,
4.320523,
4.390718,
4.187091,
4.353328,
4.306972,
4.506466,
5.002308,
4.351863,
5.004874,
6.435189,
6.444803,
6.467077,
6.54518,
6.459303,
6.488765,
6.565545,
6.5874,
6.550514,
6.429258,
6.498992,
6.476118
] | [
0.351761,
0.032991,
0.010306,
0.022717,
0.008173,
-0.012956,
0.012281,
2.91281,
-0.614087,
2.910362,
0.041961,
0.016772,
0.030717,
0.393363,
-0.001072,
0.005368,
0.015941,
-0.027837,
-0.169532,
0.012944,
0.029965,
0.017052
] | {
"original_mp_id": "mp-1181246",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.821256,
0.087645,
0.015785,
0.125965,
0.017257,
0.066042,
-0.063151,
-0.003522,
0.061958,
-0.000038,
-0.062269,
0.160843,
0.088999,
-0.337003,
-0.122862,
-0.088636,
-0.183539,
-0.209585,
0.057964,
-0.093444,
-0.178067,
-0.161598
] | {
"partial_charges": [
0.640738,
0.146708,
0.236466,
0.187209,
0.302101,
0.373475,
0.33532,
0.010422,
0.177284,
0.009324,
-0.170429,
0.136812,
0.040208,
-0.319688,
-0.29123,
-0.250126,
-0.323803,
-0.308423,
-0.007666,
-0.250104,
-0.35... |
{
"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 14:56:24.104914+00:00",
"license": null
} | 3 | [
"As",
"Mn",
"Ta"
] | 3 | {
"Ta": 1,
"Mn": 1,
"As": 1
} | {
"Ta": 1,
"Mn": 1,
"As": 1
} | TaMnAs | ABC | As-Mn-Ta | 52.101137 | 9.905888 | 17.367046 | {
"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": [
[
3.6044416354,
0,
0
],
[
0.3374729106,
4.8005456706,
0
],
[
0.2310701553,
0.2438240545,
3.0110543833
... | -76.777762 | [
[
-0.61623765,
-1.99109387,
-0.90935677
],
[
0.35803674,
1.69187164,
1.10000956
],
[
0.2582009,
0.29922223,
-0.1906528
]
] | [
39.84094205,
50.71821727,
38.93384482,
66.37579252,
-40.87147447,
-19.87144723
] | matpes-20240214_961654_44 | 0 | r2SCAN | null | -4.288878 | [
2.2740126155,
2.0495465317,
0.438805353
] | [
10.189133,
13.116863,
5.694003
] | [
-0.766261,
2.240541,
0.011101
] | {
"original_mp_id": "mp-961654",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 461,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.274379,
-0.022847,
-0.251532
] | {
"partial_charges": [
0.289835,
-0.205157,
-0.084678
],
"bond_order_sums": [
5.133867,
4.413612,
3.493134
],
"spin_moments": [
-0.759613,
2.209302,
0.035691
],
"dipoles": [
[
-0.037988,
-0.043656,
0.043946
],
[
0.012411,
0.1761... |
{
"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 14:56:20.878493+00:00",
"license": null
} | 4 | [
"Ce",
"Fe",
"Mg"
] | 3 | {
"Ce": 1,
"Mg": 2,
"Fe": 1
} | {
"Ce": 1,
"Mg": 2,
"Fe": 1
} | CeMg2Fe | ABC2 | Ce-Fe-Mg | 77.698527 | 5.226865 | 19.424632 | {
"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": [
[
3.0703450568,
0,
0
],
[
1.1647731275,
11.8884129142,
0
],
[
0.8417870006,
-5.0004805308,
2.1286375364
... | -52.150651 | [
[
0.58064908,
-0.05122813,
0.00715114
],
[
-0.27372239,
-0.48624856,
-0.33072968
],
[
-0.00907332,
0.7162478,
0.12050174
],
[
-0.29785336,
-0.17877111,
0.20307679
]
] | [
-4.58379227,
55.68211533,
75.69558516,
41.32293324,
5.54614384,
-15.75344444
] | matpes-20240214_1226521_13 | 0 | r2SCAN | null | -2.692713 | [
0.5829483804,
0.6486476163,
0.7263703639,
0.4023877688
] | [
12.006657,
7.037082,
6.951694,
16.004568
] | [
-1.709334,
-0.072212,
-0.06453,
2.295819
] | {
"original_mp_id": "mp-1226521",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 537,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.047582,
0.056249,
0.065724,
-0.074392
] | {
"partial_charges": [
0.066167,
0.381224,
0.359113,
-0.806504
],
"bond_order_sums": [
4.305976,
2.192658,
2.122325,
3.580039
],
"spin_moments": [
-1.955912,
-0.054102,
-0.050338,
2.510095
],
"dipoles": [
[
-0.011461,
0.014553,
-0.01755... |
{
"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 14:57:25.694382+00:00",
"license": null
} | 9 | [
"Cl",
"N",
"Pt"
] | 3 | {
"Pt": 1,
"N": 4,
"Cl": 4
} | {
"Pt": 1,
"N": 4,
"Cl": 4
} | Pt(NCl)4 | AB4C4 | Cl-N-Pt | 1,250.682514 | 0.521686 | 138.964724 | {
"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": [
[
4.1704960233,
0,
0
],
[
1.0957135634,
9.0456808011,
0
],
[
-0.5531064237,
-1.4045291799,
33.1526392473
... | -102.154032 | [
[
2.87942051,
-1.14736282,
1.76944036
],
[
-0.57532801,
0.74698825,
1.66189652
],
[
2.08382624,
1.48677826,
-5.8728608
],
[
0.68591092,
0.46628437,
0.51126416
],
[
-4.28316597,
0.70397167,
3.27439794
],
[
0.09299448,
0.05168415,... | [
5.65638579,
-2.00523422,
7.54691628,
-6.09756427,
1.70887285,
-2.62692489
] | matpes-20240214_1078720_19 | 0.3091 | r2SCAN | null | -2.158811 | [
3.5690927561,
1.9107312234,
6.4065072675,
0.9743130632,
5.4371655031,
0.6360335829,
1.3789713126,
0.2038379326,
2.1993221684
] | [
9.032755,
5.381764,
4.990595,
5.569256,
5.110964,
7.26818,
7.321457,
7.169524,
6.155506
] | [
-0.241474,
0.407483,
-0.057055,
-0.626842,
0.004835,
-0.112176,
-0.112171,
0.787178,
-0.049777
] | {
"original_mp_id": "mp-1078720",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 93,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.869099,
-0.214779,
-0.067122,
-0.39015,
-0.138072,
-0.203771,
-0.215053,
-0.153536,
0.513383
] | {
"partial_charges": [
0.776058,
-0.240177,
0.017437,
-0.411586,
-0.039426,
-0.250582,
-0.273721,
-0.173796,
0.595794
],
"bond_order_sums": [
3.992058,
2.045045,
3.082866,
3.008735,
3.541805,
1.226593,
1.000589,
0.256962,
3.690695
],
"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 14:57:17.592472+00:00",
"license": null
} | 28 | [
"Co",
"Cu",
"La"
] | 3 | {
"La": 2,
"Co": 2,
"Cu": 24
} | {
"La": 1,
"Co": 1,
"Cu": 12
} | LaCoCu12 | ABC12 | Co-Cu-La | 383.175861 | 8.323939 | 13.684852 | {
"crystal_system": "Cubic",
"symbol": "Fm-3c",
"number": 226,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.152755,
0,
0
],
[
4.076377,
7.060493,
0
],
[
4.076377,
2.353498,
6.656696
]
],
"pbc": [... | -347.786573 | [
[
0.00014143,
0.00000917,
0.00002722
],
[
0.0000039,
-0.00005283,
0.00007494
],
[
0.00009947,
0.00004507,
-0.0000457
],
[
0.00007068,
-0.00004329,
-0.00001769
],
[
0.01361326,
-0.06394067,
-0.0644077
],
[
0.01503446,
0.08176061,... | [
-29.58729621,
-29.46377054,
-29.42962194,
-0.04351839,
-0.07578096,
-0.10688962
] | matpes-20240214_13486_0 | 0 | r2SCAN | null | -4.034409 | [
0.0001443172,
0.0000917727,
0.0001183811,
0.0000847504,
0.0917719017,
0.0919558101,
0.0920223349,
0.0870600194,
0.0867483885,
0.0866693229,
0.0865458293,
0.0867390222,
0.0866296477,
0.0918884342,
0.0919792968,
0.0919323649,
0.0919318653,
0.0918238552,
0.0920708312,
0.0918797548... | [
9.313506,
9.313503,
8.966864,
8.956619,
17.147089,
17.141066,
17.14156,
17.140382,
17.146451,
17.145527,
17.146515,
17.141222,
17.145518,
17.142374,
17.141481,
17.146636,
17.141953,
17.146245,
17.142377,
17.14621,
17.146182,
17.140735,
17.145571,
17.14551,
17.140761,
... | [
-0.005806,
-0.005678,
1.561736,
1.586374,
-0.015928,
-0.015968,
-0.015987,
-0.015291,
-0.015243,
-0.01522,
-0.015244,
-0.015309,
-0.015222,
-0.016005,
-0.015979,
-0.01592,
-0.015989,
-0.015912,
-0.016008,
-0.015912,
-0.015909,
-0.015294,
-0.015221,
-0.015222,
-0.01529... | {
"original_mp_id": "mp-13486",
"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"
} | [
0.116069,
0.116047,
-0.125448,
-0.121499,
0.000699,
0.000684,
0.000665,
0.000558,
0.000558,
0.000561,
0.000561,
0.000554,
0.000563,
0.000673,
0.000674,
0.000683,
0.000675,
0.000666,
0.000667,
0.000672,
0.000684,
0.000557,
0.00058,
0.000554,
0.00056,
0.000544,
0.00... | {
"partial_charges": [
1.224095,
1.224087,
0.005414,
0.014404,
-0.102363,
-0.102381,
-0.10239,
-0.103296,
-0.103299,
-0.103285,
-0.103275,
-0.103315,
-0.103257,
-0.102376,
-0.102366,
-0.102359,
-0.102391,
-0.102409,
-0.102376,
-0.102387,
... |
{
"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 14:56:46.931321+00:00",
"license": null
} | 4 | [
"Ge",
"Pa",
"Tc"
] | 3 | {
"Pa": 1,
"Tc": 2,
"Ge": 1
} | {
"Pa": 1,
"Tc": 2,
"Ge": 1
} | PaTc2Ge | ABC2 | Ge-Pa-Tc | 77.456914 | 10.712166 | 19.364228 | {
"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": [
[
5.5426320602,
0,
0
],
[
-1.9756365098,
3.8594484014,
0
],
[
2.3338456298,
0.79698508,
3.6209197425
... | -142.254734 | [
[
0.636129,
1.07935666,
1.05850146
],
[
-0.12823833,
0.39667874,
-0.25734605
],
[
0.08115187,
-0.30370832,
-0.07071788
],
[
-0.58904254,
-1.17232708,
-0.73043753
]
] | [
-53.62365694,
-88.0561106,
-74.43556691,
34.08458577,
-5.1665452,
-10.65626335
] | matpes-20240214_1186412_5 | 0 | r2SCAN | null | -5.696785 | [
1.6401512872,
0.4899245672,
0.3222194721,
1.5016194197
] | null | null | {
"original_mp_id": "mp-1186412",
"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"
} | 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 14:56:34.358597+00:00",
"license": null
} | 4 | [
"C",
"Ti"
] | 2 | {
"Ti": 1,
"C": 3
} | {
"Ti": 1,
"C": 3
} | TiC3 | AB3 | C-Ti | 35.448817 | 3.930109 | 8.862204 | {
"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": [
[
6.218910286,
0,
0
],
[
1.0023614994,
4.9845018773,
0
],
[
3.6229992385,
1.1448013366,
1.1435777474
... | -38.268533 | [
[
-0.19759414,
0.43769831,
-1.33879974
],
[
-2.0653597,
5.10399737,
-1.51228471
],
[
-1.67195725,
-3.66351346,
0.05505926
],
[
3.93491109,
-1.87818223,
2.79602519
]
] | [
348.95346555,
168.94729175,
164.13944076,
-39.38033357,
86.73130517,
-55.1864328
] | matpes-20240214_1208199_67 | 0 | r2SCAN | null | -5.815114 | [
1.4223248569,
5.7099478883,
4.0273817102,
5.1796573862
] | [
8.300934,
4.828697,
4.463221,
4.407147
] | [
-0.000015,
0.000001,
0.000001,
0.000003
] | {
"original_mp_id": "mp-1208199",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 491,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.955737,
-0.408701,
-0.294489,
-0.252547
] | {
"partial_charges": [
1.510247,
-0.680362,
-0.507055,
-0.32283
],
"bond_order_sums": [
2.693572,
4.577868,
4.217379,
4.150248
],
"spin_moments": [
-0.000015,
0.000001,
0.000001,
0.000003
],
"dipoles": [
[
-0.002906,
-0.00953,
0.077982
... |
{
"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 14:57:04.238997+00:00",
"license": null
} | 4 | [
"La",
"N",
"U"
] | 3 | {
"La": 1,
"U": 1,
"N": 2
} | {
"La": 1,
"U": 1,
"N": 2
} | LaUN2 | ABC2 | La-N-U | 98.184217 | 6.848673 | 24.546054 | {
"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": [
[
5.5729889135,
0,
0
],
[
-0.6261338284,
3.2893553008,
0
],
[
1.2616373606,
0.4051427607,
5.3560264938
... | -131.682816 | [
[
0.47604092,
-0.07969251,
-0.59851576
],
[
-0.95315045,
0.86459588,
0.65248798
],
[
-0.49098742,
-0.06476684,
0.41235351
],
[
0.96809695,
-0.72013653,
-0.46632573
]
] | [
37.10381915,
60.44866943,
-4.32333614,
11.20251965,
-40.1601174,
-36.15663711
] | matpes-20240214_1222731_2 | 0 | r2SCAN | null | -5.674194 | [
0.7688868373,
1.4428313762,
0.6444368141,
1.2935486125
] | [
9.64189,
12.180494,
6.580341,
6.597275
] | [
0.455657,
1.265502,
-0.044988,
-0.025438
] | {
"original_mp_id": "mp-1222731",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.894722,
1.78397,
-1.317097,
-1.361594
] | {
"partial_charges": [
1.027233,
1.655258,
-1.317656,
-1.364835
],
"bond_order_sums": [
3.175479,
5.353737,
3.369578,
3.483241
],
"spin_moments": [
0.192776,
1.589572,
-0.069006,
-0.062607
],
"dipoles": [
[
-0.451908,
-0.033655,
-0.1018... |
{
"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 14:56:50.684229+00:00",
"license": null
} | 5 | [
"Br",
"Cs",
"In"
] | 3 | {
"Cs": 1,
"In": 1,
"Br": 3
} | {
"Cs": 1,
"In": 1,
"Br": 3
} | CsInBr3 | ABC3 | Br-Cs-In | 190.74665 | 4.243354 | 38.14933 | {
"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": [
[
5.7286500779,
0,
0
],
[
-0.0003236212,
5.7770256328,
0
],
[
-0.0074379895,
0.0044212718,
5.7636862333
... | -94.046442 | [
[
0.07616273,
0.0711911,
-0.07563769
],
[
0.19318026,
0.71908044,
0.61508659
],
[
0.19528602,
-1.12896804,
0.08928947
],
[
0.02096317,
0.08189898,
-0.8404009
],
[
-0.48559218,
0.25679752,
0.21166253
]
] | [
1.86593806,
15.95164142,
6.86326103,
-3.33542679,
-0.29591715,
-0.7253763
] | matpes-20240214_998323_1 | 0 | r2SCAN | null | -2.739583 | [
0.1288021518,
0.965777824,
1.1492075854,
0.8446422735,
0.5886813724
] | [
8.114809,
11.927064,
7.653408,
7.642632,
7.662087
] | [
-0.000001,
0.000117,
0.000046,
0.000019,
0.000019
] | {
"original_mp_id": "mp-998323",
"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"
} | [
0.428198,
0.247988,
-0.218095,
-0.223684,
-0.234407
] | {
"partial_charges": [
0.867707,
0.871656,
-0.574383,
-0.575924,
-0.589055
],
"bond_order_sums": [
0.675477,
2.662223,
1.461548,
1.457566,
1.419985
],
"spin_moments": [
-0.000001,
0.0001,
0.000057,
0.000023,
0.000022
],
"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 14:56:21.545647+00:00",
"license": null
} | 2 | [
"Mn",
"P"
] | 2 | {
"Mn": 1,
"P": 1
} | {
"Mn": 1,
"P": 1
} | MnP | AB | Mn-P | 26.238956 | 5.436951 | 13.119478 | {
"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": [
[
3.0276570896,
0,
0
],
[
-0.6207891644,
2.3989194018,
0
],
[
0.4637543397,
0.695843718,
3.6126359797
... | -23.649065 | [
[
0.18397309,
0.04064439,
-0.35088488
],
[
-0.18397309,
-0.04064439,
0.35088488
]
] | [
92.87369909,
194.15913836,
27.91680535,
38.66312333,
-82.74465307,
-76.46359004
] | matpes-20240214_1009135_41 | 0 | r2SCAN | null | -3.222015 | [
0.398269084,
0.398269084
] | [
12.339646,
5.660354
] | [
3.090836,
-0.081607
] | {
"original_mp_id": "mp-1009135",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 460,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.361676,
-0.361676
] | {
"partial_charges": [
0.221,
-0.221
],
"bond_order_sums": [
3.793708,
4.10795
],
"spin_moments": [
3.060466,
-0.051235
],
"dipoles": [
[
-0.005453,
0.006413,
-0.012491
],
[
0.007578,
-0.010337,
0.012113
]
],
"rsquared_moments... |
{
"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 14:57:26.951556+00:00",
"license": null
} | 8 | [
"Cu",
"Sn",
"Y"
] | 3 | {
"Y": 2,
"Cu": 3,
"Sn": 3
} | {
"Y": 2,
"Cu": 3,
"Sn": 3
} | Y2(CuSn)3 | A2B3C3 | Cu-Sn-Y | 206.569871 | 5.824629 | 25.821234 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.046304,
0,
0
],
[
0,
3.046304,
0
],
[
0,
0,
22.259761
]
],
"pbc": [
true,
t... | -141.8959 | [
[
0,
0,
-0.21628966
],
[
0,
0,
0.21628966
],
[
0,
0,
0.03569917
],
[
0,
0,
-0.03569917
],
[
0,
0,
0
],
[
0,
0,
-0.17491629
],
[
0,
0,
0.17491629
],
[
0,
0,
0
]
] | [
-3.41942196,
-3.41942196,
-31.58358741,
0,
0,
0
] | mp-1206766 | 0 | r2SCAN | 0.687955 | -3.069749 | [
0.21628966,
0.21628966,
0.03569917,
0.03569917,
0,
0.17491629,
0.17491629,
0
] | [
10.471761,
10.471761,
17.292916,
17.292916,
17.066599,
14.238332,
14.238332,
13.92739
] | [
0.000168,
0.000168,
-0.000003,
-0.000003,
0.000002,
0.000014,
0.000014,
0.000003
] | {
"original_mp_id": "mp-1206766",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.024556,
0.024556,
0.093655,
0.093655,
0.15786,
-0.132696,
-0.132696,
-0.128891
] | {
"partial_charges": [
0.275013,
0.275013,
-0.187399,
-0.187399,
0.008416,
-0.134766,
-0.134766,
0.085889
],
"bond_order_sums": [
3.647008,
3.647008,
2.435251,
2.435251,
2.449458,
3.662068,
3.662068,
3.554065
],
"spin_moments": [
0.000175,
... |
{
"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 14:56:11.526128+00:00",
"license": null
} | 2 | [
"Li",
"Pb"
] | 2 | {
"Li": 1,
"Pb": 1
} | {
"Li": 1,
"Pb": 1
} | LiPb | AB | Li-Pb | 48.392237 | 7.348069 | 24.196119 | {
"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": [
[
3.2737968457,
0,
0
],
[
0.0928163405,
3.3105097933,
0
],
[
-0.4652343941,
0.1711496726,
4.4650784735
... | -59.170705 | [
[
0.26707072,
-0.21662344,
0.52489586
],
[
-0.26707072,
0.21662344,
-0.52489586
]
] | [
-3.5615446,
-16.29477571,
-4.61426045,
-11.50817952,
16.45641943,
-6.99935564
] | matpes-20240214_2314_3 | 0 | r2SCAN | null | -2.529071 | [
0.6275094805,
0.6275094805
] | [
2.128732,
14.871268
] | [
0.000002,
0.000019
] | {
"original_mp_id": "mp-2314",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.110145,
-0.110145
] | {
"partial_charges": [
0.654959,
-0.654959
],
"bond_order_sums": [
0.644644,
3.145954
],
"spin_moments": [
0.000004,
0.000016
],
"dipoles": [
[
0.000492,
-0.001263,
-0.010195
],
[
-0.00656,
0.009054,
-0.093921
]
],
"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 14:57:51.015461+00:00",
"license": null
} | 20 | [
"Co",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 6,
"Mn": 3,
"Co": 1,
"O": 10
} | {
"Li": 6,
"Mn": 3,
"Co": 1,
"O": 10
} | Li6Mn3CoO10 | AB3C6D10 | Co-Li-Mn-O | 182.382544 | 3.873026 | 9.119127 | {
"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": [
[
1.453505,
6.504536,
0
],
[
-1.453505,
6.504536,
0
],
[
0,
2.092494,
9.645404
]
],
"pbc": ... | -170.958402 | [
[
0,
0.12802043,
0.08678908
],
[
0,
-0.12973972,
-0.1371416
],
[
0,
-0.04073696,
0.27862094
],
[
0,
-0.17417816,
-0.00694215
],
[
0,
0.0226956,
0.03093783
],
[
0,
0.10491201,
-0.25118408
],
[
0,
-0.13764819,
... | [
-129.45792642,
-143.67697262,
-111.0750351,
-19.3139144,
0,
0
] | mp-1174332 | 0.5621 | r2SCAN | -1.989077 | -4.558086 | [
0.1546660108,
0.1887861579,
0.2815832525,
0.1743164504,
0.0383697744,
0.2722131001,
0.3553843289,
0.5122857785,
0.1725721038,
1.8956786379,
1.216970519,
0.5767914882,
0.576970733,
0.2877095039,
0.6776589639,
0.496215787,
1.490421218,
0.6521179425,
1.2259920216,
0.8920404819
] | [
2.08992,
2.095805,
2.097344,
2.086077,
2.088868,
2.098925,
11.110394,
11.128721,
11.357523,
7.613226,
7.20189,
7.234073,
7.188311,
7.272769,
7.205477,
7.230661,
7.225172,
7.171967,
7.242703,
7.260175
] | [
0.000457,
0.001726,
-0.001923,
0.001798,
-0.002587,
0.001327,
-2.905178,
2.848879,
-0.013612,
0.069429,
-0.016374,
-0.01325,
0.065304,
-0.073908,
0.036236,
-0.007844,
0.029645,
-0.052257,
-0.081949,
0.114081
] | {
"original_mp_id": "mp-1174332",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.455833,
0.473055,
0.454754,
0.441457,
0.449745,
0.449049,
0.909794,
0.919433,
0.748879,
0.783987,
-0.559699,
-0.545963,
-0.582848,
-0.737155,
-0.59277,
-0.548639,
-0.568501,
-0.560454,
-0.659814,
-0.730145
] | {
"partial_charges": [
0.871701,
0.866725,
0.865523,
0.883494,
0.881601,
0.85962,
1.520921,
1.526616,
1.169792,
1.27376,
-0.988376,
-0.994236,
-1.070269,
-1.245384,
-1.047118,
-0.991773,
-1.015952,
-0.989705,
-1.187121,
-1.189817
],
"... |
{
"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 14:56:23.802139+00:00",
"license": null
} | 4 | [
"Ge",
"Nb",
"Ru"
] | 3 | {
"Nb": 1,
"Ge": 1,
"Ru": 2
} | {
"Nb": 1,
"Ge": 1,
"Ru": 2
} | NbGeRu2 | ABC2 | Ge-Nb-Ru | 87.214252 | 7.000663 | 21.803563 | {
"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": [
[
3.638574121,
0,
0
],
[
-1.3240434056,
5.1078343697,
0
],
[
1.3697078977,
-0.2878345716,
4.6926636683
... | -85.109984 | [
[
-0.54706149,
-0.13247971,
-0.29603501
],
[
-1.39641376,
1.8226312,
-0.50692483
],
[
0.2894119,
0.92148912,
0.58785277
],
[
1.65406335,
-2.61164061,
0.21510707
]
] | [
-8.43681772,
25.07438443,
-70.85576749,
-125.27940417,
-58.81251773,
62.1717258
] | matpes-20240214_864669_6 | 0 | r2SCAN | null | -5.20327 | [
0.6359747436,
2.3513674029,
1.1306955051,
3.0988487045
] | [
9.946096,
13.872359,
14.634109,
14.547436
] | [
-0.000039,
-0.000004,
0.000072,
0.000052
] | {
"original_mp_id": "mp-864669",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 903,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.314067,
-0.438019,
0.083416,
0.040537
] | {
"partial_charges": [
0.765699,
0.109132,
-0.444387,
-0.430444
],
"bond_order_sums": [
4.672083,
4.401554,
4.935877,
4.893106
],
"spin_moments": [
-0.000042,
-0.000001,
0.000071,
0.000053
],
"dipoles": [
[
0.053155,
-0.013568,
0.06919
... |
{
"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 14:56:34.364099+00:00",
"license": null
} | 5 | [
"Li",
"N",
"Pb"
] | 3 | {
"Li": 2,
"Pb": 1,
"N": 2
} | {
"Li": 2,
"Pb": 1,
"N": 2
} | Li2PbN2 | AB2C2 | Li-N-Pb | 98.855914 | 4.184197 | 19.771183 | {
"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": [
[
3.2645831573,
0,
0
],
[
0.5095664854,
15.6693294717,
0
],
[
0.6128487817,
2.6826528168,
1.9325222633
... | -79.411251 | [
[
0.19558964,
0.29825373,
-0.08995587
],
[
-0.05933549,
-0.64942219,
0.15570586
],
[
0.01809714,
-0.09639773,
0.11171224
],
[
-2.26767292,
2.62927729,
-5.51160688
],
[
2.11332164,
-2.1817111,
5.33414464
]
] | [
-0.8373565,
-5.40956331,
31.18439356,
-39.55468829,
23.081794,
-11.70536004
] | matpes-20240214_1245947_40 | 0 | r2SCAN | null | -3.133697 | [
0.3678350898,
0.6704581986,
0.1486595217,
6.5140808975,
6.1383296359
] | [
2.099381,
2.112355,
14.762458,
5.532486,
5.493319
] | [
0.025072,
0.019877,
-0.002993,
0.442468,
0.447916
] | {
"original_mp_id": "mp-1245947",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 729,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.332482,
0.3232,
-0.099989,
-0.272197,
-0.283496
] | {
"partial_charges": [
0.684225,
0.657454,
-0.535261,
-0.430653,
-0.375765
],
"bond_order_sums": [
0.56835,
0.646574,
2.986246,
3.49073,
3.502056
],
"spin_moments": [
0.052174,
0.039233,
-0.016419,
0.422105,
0.435246
],
"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 14:56:59.720055+00:00",
"license": null
} | 10 | [
"Br",
"Ni",
"Rb"
] | 3 | {
"Rb": 2,
"Ni": 2,
"Br": 6
} | {
"Rb": 1,
"Ni": 1,
"Br": 3
} | RbNiBr3 | ABC3 | Br-Ni-Rb | 345.904875 | 3.685617 | 34.590487 | {
"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": [
[
6.7909223897,
0,
0
],
[
-0.2225215817,
3.9097703253,
0
],
[
-0.0819285309,
-0.5433168937,
13.0279675863... | -141.001108 | [
[
0.12981189,
-0.12774596,
0.47770583
],
[
0.26836351,
0.28859991,
-0.1160322
],
[
1.25808231,
1.02804372,
-0.15455048
],
[
0.19826195,
0.77215213,
-0.67724697
],
[
-0.16585792,
-0.7035836,
1.120332
],
[
-1.77884739,
-0.83970948... | [
31.13961494,
21.3043518,
13.55664242,
-5.42488935,
-3.55565675,
4.65866384
] | matpes-20240214_27409_1 | 0.116 | r2SCAN | null | -2.832631 | [
0.5112465326,
0.4108191244,
1.6320327325,
1.046035454,
1.333297612,
1.976388125,
0.7353708005,
0.2274341855,
0.4161045949,
0.7256213593
] | [
8.143134,
8.140535,
15.111883,
15.150562,
7.574477,
7.556543,
7.600696,
7.558516,
7.588022,
7.575633
] | [
0.005566,
0.004988,
1.550303,
1.543755,
0.140711,
0.155453,
0.127824,
0.157336,
0.164483,
0.149582
] | {
"original_mp_id": "mp-27409",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.473213,
0.451033,
0.391497,
0.369614,
-0.216201,
-0.305951,
-0.252262,
-0.279082,
-0.313396,
-0.318465
] | {
"partial_charges": [
0.811262,
0.825961,
0.725959,
0.587777,
-0.452645,
-0.509248,
-0.51203,
-0.467684,
-0.515397,
-0.493953
],
"bond_order_sums": [
0.779406,
0.770226,
2.840752,
3.013759,
1.884314,
1.645976,
1.657617,
1.625572,
1.40036... |
{
"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 14:56:32.177195+00:00",
"license": null
} | 5 | [
"Be",
"O",
"Ta"
] | 3 | {
"Ta": 1,
"Be": 1,
"O": 3
} | {
"Ta": 1,
"Be": 1,
"O": 3
} | TaBeO3 | ABC3 | Be-O-Ta | 65.810789 | 6.004167 | 13.162158 | {
"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": [
[
2.8279979895,
0,
0
],
[
-0.8024692187,
4.6001945626,
0
],
[
-1.6287593187,
1.8840768851,
5.0587334975
... | -82.447159 | [
[
-0.36476963,
-1.73673515,
1.8343746
],
[
1.00785493,
0.58415467,
0.22252699
],
[
-0.17690517,
-0.35505735,
-1.31293201
],
[
0.58317123,
1.35478141,
-0.56152602
],
[
-1.04935136,
0.15285641,
-0.18244357
]
] | [
74.43485559,
65.17310063,
1.4467202,
-17.64570407,
-3.71001825,
21.9021263
] | matpes-20240214_972222_2 | 0.4864 | r2SCAN | null | -6.35507 | [
2.5523001464,
1.1859706993,
1.3715508098,
1.578237252,
1.0760060479
] | [
8.716844,
2.243485,
7.294371,
7.179589,
7.565711
] | [
0.696752,
0.004418,
0.027783,
0.199194,
0.071852
] | {
"original_mp_id": "mp-972222",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.297464,
0.723041,
-0.689056,
-0.643818,
-0.687631
] | {
"partial_charges": [
1.632302,
1.22796,
-0.917548,
-0.825067,
-1.117646
],
"bond_order_sums": [
4.592842,
1.514417,
2.199093,
2.149684,
2.083026
],
"spin_moments": [
0.811628,
0.00751,
0.002132,
0.131953,
0.046777
],
"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 14:57:45.367622+00:00",
"license": null
} | 16 | [
"Hf",
"Mg",
"Rb"
] | 3 | {
"Rb": 2,
"Hf": 2,
"Mg": 12
} | {
"Rb": 1,
"Hf": 1,
"Mg": 6
} | RbHfMg6 | ABC6 | Hf-Mg-Rb | 431.69239 | 3.152563 | 26.980774 | {
"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": [
[
4.608142,
0,
0
],
[
0,
9.66041,
0
],
[
0,
0,
9.697348
]
],
"pbc": [
true,
tru... | -162.743897 | [
[
0,
0.00995847,
0
],
[
0,
0.00995847,
0
],
[
0,
0.0301499,
0
],
[
0,
0.0301499,
0
],
[
0,
0.05392361,
0.09859655
],
[
0,
0.05392361,
-0.09859655
],
[
0,
-0.04675816,
-0.02707509
],
[
0,
-0.046758... | [
-5.40639765,
-3.79253387,
-5.30254366,
0,
0,
0
] | mp-1017066 | 0 | r2SCAN | 0.340001 | -1.840108 | [
0.00995847,
0.00995847,
0.0301499,
0.0301499,
0.1123789811,
0.1123789811,
0.054031343,
0.054031343,
0.01460197,
0.06904124,
0.1123789811,
0.1123789811,
0.054031343,
0.054031343,
0.01460197,
0.06904124
] | [
8.524929,
8.524929,
14.311328,
14.311328,
7.265374,
7.265374,
7.408994,
7.408994,
7.442987,
7.372023,
7.265374,
7.265374,
7.408994,
7.408994,
7.442987,
7.372023
] | [
-0.000006,
-0.000006,
-0.000289,
-0.000289,
0.000006,
0.000006,
-0.000006,
-0.000006,
-0.000007,
-0.00001,
0.000006,
0.000006,
-0.000006,
-0.000006,
-0.000007,
-0.00001
] | {
"original_mp_id": "mp-1017066",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.170128,
0.170128,
-0.086786,
-0.086786,
-0.007318,
-0.007318,
-0.016635,
-0.016635,
-0.017287,
-0.018149,
-0.007318,
-0.007318,
-0.016635,
-0.016635,
-0.017287,
-0.018149
] | {
"partial_charges": [
0.177918,
0.177918,
-0.477629,
-0.477629,
-0.016454,
-0.016454,
0.082701,
0.082701,
0.08156,
0.085656,
-0.016454,
-0.016454,
0.082701,
0.082701,
0.08156,
0.085656
],
"bond_order_sums": [
1.569037,
1.569037,
3.903558... |
{
"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 14:57:03.539737+00:00",
"license": null
} | 6 | [
"Ge",
"Nb",
"Sb"
] | 3 | {
"Nb": 2,
"Ge": 2,
"Sb": 2
} | {
"Nb": 1,
"Ge": 1,
"Sb": 1
} | NbGeSb | ABC | Ge-Nb-Sb | 142.851818 | 6.679418 | 23.808636 | {
"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": [
[
2.8882101896,
0,
0
],
[
0.3588650266,
4.6702466638,
0
],
[
0.2908926804,
-0.9893980126,
10.5905169031
... | -127.550213 | [
[
-0.28080862,
0.57280287,
0.12616872
],
[
0.56151677,
-0.10409492,
1.39936123
],
[
-0.04904661,
0.86976767,
0.6589376
],
[
-0.1997317,
-0.98539279,
-0.76728993
],
[
0.01270915,
-0.38334389,
-0.57821448
],
[
-0.04463899,
0.03026... | [
54.73981956,
48.52910866,
38.78957867,
6.32856763,
14.51903843,
-12.77952101
] | matpes-20240214_1018811_2 | 0 | r2SCAN | null | -4.313627 | [
0.6502885166,
1.5114061954,
1.0922912297,
1.2647630368,
0.6938631316,
0.840694676
] | [
10.263189,
10.226663,
14.584785,
14.621969,
5.179767,
5.123628
] | [
0.000125,
-0.000022,
0.000016,
0.000009,
0.000039,
0.000129
] | {
"original_mp_id": "mp-1018811",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 139,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.537657,
0.535782,
-0.471757,
-0.493522,
-0.05305,
-0.05511
] | {
"partial_charges": [
0.318731,
0.360196,
-0.316262,
-0.330238,
-0.048127,
0.015701
],
"bond_order_sums": [
4.652796,
4.612256,
3.875555,
4.134969,
3.024666,
3.311858
],
"spin_moments": [
0.000124,
-0.000027,
0.000008,
0.000009,
0.000043,
... |
{
"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 14:56:59.674345+00:00",
"license": null
} | 4 | [
"Cd",
"Ru",
"Y"
] | 3 | {
"Y": 2,
"Cd": 1,
"Ru": 1
} | {
"Y": 2,
"Cd": 1,
"Ru": 1
} | Y2CdRu | ABC2 | Cd-Ru-Y | 93.104807 | 6.978768 | 23.276202 | {
"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": [
[
3.3013854314,
0,
0
],
[
-1.2176773822,
5.2800098853,
0
],
[
0.7614779173,
0.8715235907,
5.3412282832
... | -86.080091 | [
[
-0.42943791,
-0.00348248,
-0.51094094
],
[
0.0708293,
-0.56357981,
0.11151467
],
[
0.38981238,
0.5288245,
0.02940242
],
[
-0.03120377,
0.03823778,
0.37002384
]
] | [
27.72118309,
22.29348168,
-34.02659689,
-18.57465589,
-25.79993111,
49.83347902
] | matpes-20240214_1096522_26 | 0 | r2SCAN | null | -4.094357 | [
0.6674501407,
0.5788562115,
0.6576272088,
0.3733007437
] | [
9.564757,
9.567134,
13.12303,
15.745079
] | [
0.000006,
0.000008,
0.000001,
-0.000004
] | {
"original_mp_id": "mp-1096522",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 373,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.032543,
0.039292,
0.08881,
-0.160644
] | {
"partial_charges": [
0.963151,
0.949022,
-0.673233,
-1.23894
],
"bond_order_sums": [
3.118389,
3.071224,
3.257382,
3.936435
],
"spin_moments": [
0.000008,
0.00001,
0.000001,
-0.000009
],
"dipoles": [
[
0.008078,
0.052657,
-0.030101
... |
{
"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 14:56:53.080160+00:00",
"license": null
} | 2 | [
"Br",
"Co"
] | 2 | {
"Co": 1,
"Br": 1
} | {
"Co": 1,
"Br": 1
} | CoBr | AB | Br-Co | 32.055083 | 7.192138 | 16.027541 | {
"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": [
[
3.2666527235,
0,
0
],
[
0.076331649,
3.1957836793,
0
],
[
-0.0685354185,
0.1723458173,
3.0705527372
... | -25.45084 | [
[
0.25620842,
0.14847472,
-0.05709075
],
[
-0.25620842,
-0.14847472,
0.05709075
]
] | [
106.63819905,
153.80405806,
211.8748482,
40.68235383,
-30.18377826,
8.04753267
] | matpes-20240214_1059765_32 | 0 | r2SCAN | null | -2.719015 | [
0.3015739556,
0.3015739556
] | [
8.349268,
7.650732
] | [
1.899804,
0.102669
] | {
"original_mp_id": "mp-1059765",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 623,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.185758,
-0.185758
] | {
"partial_charges": [
0.403169,
-0.403169
],
"bond_order_sums": [
2.447816,
3.008543
],
"spin_moments": [
1.922071,
0.080402
],
"dipoles": [
[
0.036909,
0.026813,
-0.00679
],
[
-0.055827,
-0.031839,
0.006286
]
],
"rsquared_mo... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:30.211880+00:00",
"license": null
} | 24 | [
"Ag",
"Mn",
"O"
] | 3 | {
"Mn": 4,
"Ag": 4,
"O": 16
} | {
"Mn": 1,
"Ag": 1,
"O": 4
} | MnAgO4 | ABC4 | Ag-Mn-O | 494.220913 | 3.048164 | 20.592538 | {
"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": [
[
6.3205918394,
0,
0
],
[
-2.9893970036,
2.7875174571,
0
],
[
-2.0614210065,
-0.7141828731,
28.0508338914... | -251.129178 | [
[
-0.7565735,
0.02819361,
0.51151885
],
[
0.19935961,
0.87287578,
0.08340009
],
[
0.13614606,
0.55070565,
0.69754574
],
[
-1.09037328,
0.43134289,
-0.5538377
],
[
-0.57082931,
-1.15082691,
0.30826672
],
[
0.06874496,
0.43148135,... | [
-9.53725291,
-18.55167523,
-39.54391741,
-21.43491811,
-9.10948083,
25.24610666
] | matpes-20240214_608357_19 | 0 | r2SCAN | null | -3.299821 | [
0.9137011954,
0.899228534,
0.8991009521,
1.2968063758,
1.3210893416,
0.5320513968,
1.0423695424,
0.7597279246,
0.988724409,
0.6235529326,
1.5584857181,
0.5834231583,
1.3162496122,
0.9080122439,
1.7423098226,
1.0651462179,
0.7648724987,
1.9023206494,
1.8996341022,
0.7778502058,
... | [
11.210748,
11.233302,
11.191685,
11.193305,
10.194175,
10.151131,
10.119626,
10.252986,
6.314279,
6.354765,
6.79131,
6.94194,
6.849247,
6.934906,
6.917822,
6.848354,
6.802789,
6.006907,
5.993186,
5.97698,
6.954038,
6.86755,
6.894068,
7.004902
] | [
3.487476,
3.297053,
2.913061,
3.357335,
-0.015652,
-0.138712,
-0.331124,
-0.159837,
0.311155,
0.176991,
-0.523509,
-0.137322,
-0.258215,
-0.188447,
-0.255861,
-0.358417,
-0.615078,
0.997076,
1.00289,
0.328141,
-0.123911,
-0.1878,
-0.150086,
-0.056963
] | {
"original_mp_id": "mp-608357",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 569,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.801766,
0.770461,
0.835927,
0.787859,
0.526372,
0.61732,
0.623306,
0.485015,
-0.208731,
-0.23973,
-0.412662,
-0.441384,
-0.505582,
-0.428249,
-0.38627,
-0.45095,
-0.503371,
-0.002937,
0.002972,
0.028183,
-0.541157,
-0.426768,
-0.455201,
-0.476189
] | {
"partial_charges": [
1.368669,
1.383264,
1.443921,
1.385018,
0.601169,
0.784434,
0.804762,
0.638864,
-0.299511,
-0.343267,
-0.674129,
-0.732587,
-0.736044,
-0.689416,
-0.674346,
-0.723094,
-0.681515,
-0.00527,
0.005544,
0.183507,
-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 14:57:00.141517+00:00",
"license": null
} | 10 | [
"Cs",
"H",
"Si",
"Tl"
] | 4 | {
"Cs": 2,
"Tl": 1,
"Si": 1,
"H": 6
} | {
"Cs": 2,
"Tl": 1,
"Si": 1,
"H": 6
} | Cs2TlSiH6 | ABC2D6 | Cs-H-Si-Tl | 206.82258 | 4.049148 | 20.682258 | {
"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": [
[
6.9136398614,
0,
0
],
[
2.3047304382,
5.5477014061,
0
],
[
2.4511213814,
2.531381396,
5.3923505818
... | -133.009075 | [
[
0.08887316,
-0.43493997,
0.06359529
],
[
-0.21722485,
-0.3282821,
-0.23484268
],
[
0.13269923,
0.38829964,
-0.09973612
],
[
-1.50429649,
-0.13021805,
1.32752358
],
[
0.12516559,
-0.60122674,
-0.17013256
],
[
0.31712826,
0.3152... | [
-9.69463838,
-8.2637124,
-17.44220045,
-9.07398245,
3.93720406,
5.4739743
] | matpes-20240214_989560_8 | 0 | r2SCAN | null | -2.239817 | [
0.4484591141,
0.4583741452,
0.4222949084,
2.0105182232,
0.6372480724,
0.5086944304,
0.5902884501,
0.5608979969,
0.3724481278,
0.6740696173
] | [
8.221941,
8.241267,
12.943486,
1.516247,
1.675838,
1.697075,
1.687555,
1.693257,
1.647673,
1.675662
] | [
0.098647,
0.092209,
0.630941,
0.033386,
0.017389,
0.019664,
0.01811,
0.017321,
0.016116,
0.023867
] | {
"original_mp_id": "mp-989560",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 28,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.508961,
0.538924,
-0.022283,
-0.528249,
-0.097387,
-0.079192,
-0.076566,
-0.045763,
-0.112951,
-0.085495
] | {
"partial_charges": [
0.820049,
0.772879,
-0.123523,
0.449505,
-0.357165,
-0.31297,
-0.308963,
-0.245325,
-0.35427,
-0.340216
],
"bond_order_sums": [
0.963905,
1.06091,
1.312527,
4.530412,
1.070953,
1.15053,
1.111149,
1.121325,
1.019514,... |
{
"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 14:56:57.003920+00:00",
"license": null
} | 3 | [
"O",
"Ru"
] | 2 | {
"Ru": 1,
"O": 2
} | {
"Ru": 1,
"O": 2
} | RuO2 | AB2 | O-Ru | 37.043027 | 5.965116 | 12.347676 | {
"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": [
[
2.8569112814,
0,
0
],
[
-0.417674441,
2.65190594,
0
],
[
0.0352985133,
-0.9899186289,
4.889355357
... | -38.650653 | [
[
-0.14405174,
-1.41555683,
-0.8722646
],
[
-0.15783019,
1.18516453,
0.44923743
],
[
0.30188194,
0.2303923,
0.42302717
]
] | [
45.71660922,
-6.75725444,
13.96402084,
40.56360621,
-32.66340389,
-190.77680511
] | matpes-20240214_1008785_37 | 0 | r2SCAN | null | -4.634622 | [
1.6689510404,
1.2772390538,
0.5684763004
] | [
12.42319,
6.819717,
6.757094
] | [
0.2163,
0.12652,
-0.211128
] | {
"original_mp_id": "mp-1008785",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.924482,
-0.478711,
-0.445771
] | {
"partial_charges": [
1.184646,
-0.611207,
-0.573438
],
"bond_order_sums": [
3.942091,
2.152876,
1.984088
],
"spin_moments": [
0.24997,
0.100979,
-0.219258
],
"dipoles": [
[
0.026303,
0.034496,
0.025408
],
[
-0.01421,
-0.009214... |
{
"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 14:57:23.562813+00:00",
"license": null
} | 36 | [
"C",
"Ni",
"O",
"P"
] | 4 | {
"Ni": 4,
"P": 4,
"C": 20,
"O": 8
} | {
"Ni": 1,
"P": 1,
"C": 5,
"O": 2
} | NiPC5O2 | ABC2D5 | C-Ni-O-P | 677.245035 | 1.782234 | 18.812362 | {
"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": [
[
8.5480206301,
0,
0
],
[
0.028437391,
14.5980696038,
0
],
[
-0.3500904598,
0.1601667954,
5.4273126232
... | -309.497894 | [
[
-1.15737819,
-0.83308781,
0.91712678
],
[
-1.19679068,
3.26561314,
0.05958152
],
[
0.46891855,
1.22714098,
-0.18095916
],
[
-0.36148154,
-1.6349179,
-0.45087956
],
[
0.37811723,
2.15381892,
-1.88245467
],
[
1.17965945,
-0.9066... | [
25.92817765,
54.81006148,
36.65967005,
16.19830526,
-3.01693669,
-14.99181167
] | matpes-20240214_1180466_5 | 0 | r2SCAN | null | -5.128095 | [
1.695488456,
3.4785179415,
1.3260866521,
1.7340466606,
2.8854019069,
3.806731,
2.651220936,
3.4555469894,
2.1554923308,
2.7488771545,
2.2544408527,
2.3323657944,
1.7908879342,
4.1209781715,
3.0424031222,
3.3685256415,
4.409800081,
3.4682647096,
2.6614393438,
2.6040693631,
3.2... | [
15.100831,
15.079571,
14.996283,
15.204043,
3.759547,
3.590823,
3.625194,
3.653782,
4.481773,
4.195825,
4.486931,
4.200708,
4.306064,
4.694377,
4.579126,
4.663988,
4.479151,
4.131914,
4.126295,
4.475099,
4.306002,
4.534426,
4.656568,
4.134959,
2.392397,
2.264682,
... | [
0.913975,
-0.308222,
1.07971,
0.17227,
0.034065,
0.247186,
0.102144,
-0.027322,
0.254448,
0.350952,
0.213221,
-0.075468,
0.071609,
0.012046,
-0.004767,
0.009099,
0.005021,
0.143692,
0.089099,
0.040312,
0.016239,
0.052003,
0.004371,
0.064779,
-0.004207,
0.000499,
-... | {
"original_mp_id": "mp-1180466",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.6491,
0.629129,
0.664069,
0.564614,
-0.029303,
0.076126,
0.060198,
0.082874,
-0.121098,
-0.119287,
-0.168681,
-0.092622,
0.005776,
0.011752,
-0.024127,
0.031226,
-0.094182,
-0.008447,
-0.062811,
-0.06218,
-0.092063,
-0.096364,
-0.148948,
-0.139162,
0.222831,
0.239... | {
"partial_charges": [
0.644232,
0.621972,
0.729636,
0.529386,
0.203454,
0.317573,
0.330167,
0.387935,
-0.281101,
-0.253317,
-0.414243,
-0.257727,
0.092607,
0.045881,
0.025784,
0.124205,
-0.067818,
0.036035,
-0.014322,
-0.068883,
-0.1... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:49.784592+00:00",
"license": null
} | 8 | [
"C",
"Li",
"Si"
] | 3 | {
"Li": 2,
"Si": 2,
"C": 4
} | {
"Li": 1,
"Si": 1,
"C": 2
} | LiSiC2 | ABC2 | C-Li-Si | 76.929201 | 2.549132 | 9.61615 | {
"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": [
[
2.8481584629,
0,
0
],
[
-0.8992305462,
5.0194868139,
0
],
[
0.4327296799,
0.6419039437,
5.3810590169
... | -54.658164 | [
[
-0.23634611,
0.32105396,
-0.32877605
],
[
0.59581458,
0.34168689,
-0.26021797
],
[
-0.29511771,
-1.15104456,
0.11837099
],
[
-1.00070691,
-2.40988942,
-0.33711627
],
[
-0.56184684,
0.60304949,
1.14195338
],
[
0.25284199,
1.451... | [
424.10972035,
30.02131007,
76.83469753,
-24.22275314,
-59.07052108,
24.96821337
] | matpes-20240214_1120719_44 | 0 | r2SCAN | null | -4.426524 | [
0.516748314,
0.734478275,
1.1941564944,
2.6310888841,
1.4083316659,
1.5340201061,
1.5553235691,
0.574956524
] | [
2.121993,
2.128987,
1.399561,
1.469067,
5.68911,
5.733703,
5.733766,
5.723814
] | [
0.000061,
0.000048,
0.000479,
0.000713,
0.000812,
0.001084,
0.006412,
0.003584
] | {
"original_mp_id": "mp-1120719",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 572,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.381491,
0.400033,
0.006786,
-0.003136,
-0.221015,
-0.120888,
-0.175564,
-0.267707
] | {
"partial_charges": [
0.785893,
0.775799,
0.918735,
0.882645,
-0.878767,
-0.74276,
-0.770059,
-0.971485
],
"bond_order_sums": [
0.577384,
0.633456,
4.545519,
4.589937,
4.059221,
4.030941,
4.036768,
4.004484
],
"spin_moments": [
0.000088,
... |
{
"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 14:56:27.039622+00:00",
"license": null
} | 5 | [
"Cs",
"P",
"Ru"
] | 3 | {
"Cs": 1,
"P": 2,
"Ru": 2
} | {
"Cs": 1,
"P": 2,
"Ru": 2
} | Cs(PRu)2 | AB2C2 | Cs-P-Ru | 107.166246 | 6.151399 | 21.433249 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.2189451463,
0,
0
],
[
-1.271188735,
4.0987076819,
0
],
[
1.6550611514,
-1.0163577694,
2.8361542032
... | -94.720904 | [
[
-0.19077994,
0.11470881,
-0.018514
],
[
-0.49741892,
-1.30833908,
0.60184714
],
[
0.85536582,
0.18144966,
-0.14197326
],
[
-0.45987755,
0.75751535,
-0.35286252
],
[
0.29271059,
0.25466525,
-0.08849736
]
] | [
33.81247587,
50.02518546,
-34.05492608,
30.83818207,
-26.76887833,
17.98090054
] | matpes-20240214_1207015_55 | 0 | r2SCAN | null | -4.521295 | [
0.2233782997,
1.5236130448,
0.8858504793,
0.9538494769,
0.3979518335
] | [
8.315126,
5.333486,
5.297229,
14.017347,
14.036811
] | [
0,
0.000001,
-0.000001,
0.000008,
0.000003
] | {
"original_mp_id": "mp-1207015",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 97,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.52984,
-0.658918,
-0.713837,
0.434436,
0.408479
] | {
"partial_charges": [
0.57069,
-0.347026,
-0.302473,
0.076008,
0.002801
],
"bond_order_sums": [
1.47301,
4.70437,
4.932435,
4.931462,
4.848701
],
"spin_moments": [
0,
0.000001,
-0.000001,
0.000008,
0.000003
],
"dipoles": [
[
0.009511,
... |
{
"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 14:57:05.180635+00:00",
"license": null
} | 14 | [
"C",
"N",
"Si"
] | 3 | {
"Si": 2,
"C": 4,
"N": 8
} | {
"Si": 1,
"C": 2,
"N": 4
} | Si(CN2)2 | AB2C4 | C-N-Si | 187.949387 | 1.91073 | 13.424956 | {
"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": [
[
5.3754114266,
0,
0
],
[
-0.681766806,
5.158727809,
0
],
[
2.6143045185,
1.8561676819,
6.7777662764
... | -126.411243 | [
[
-2.28347664,
-1.04367421,
3.39423331
],
[
0.39662988,
-0.3765593,
-0.86543687
],
[
-0.12012157,
-0.28276199,
-1.14473307
],
[
-0.20278983,
-1.64838071,
-2.40598343
],
[
1.37021561,
2.02937499,
1.35499717
],
[
-0.21969776,
1.74... | [
-95.36560424,
-18.25293296,
-75.68866756,
-88.76382785,
-2.05588367,
73.06713751
] | matpes-20240214_30160_4 | 0.3544 | r2SCAN | null | -5.23564 | [
4.2218883435,
1.0237642034,
1.1852414674,
2.92353193,
2.7985480161,
2.0071378761,
1.7964617718,
3.5283364203,
1.5396045233,
0.7342665945,
1.4856018324,
1.8050437306,
1.9487586005,
1.5659129006
] | [
0.956223,
0.909046,
2.40431,
2.212207,
2.43862,
2.177069,
6.67016,
6.712193,
6.288409,
6.684639,
6.628087,
6.673474,
6.661742,
6.583822
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-30160",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.624033,
0.708067,
0.399866,
0.392016,
0.23596,
0.402495,
-0.336957,
-0.434195,
-0.412473,
-0.325146,
-0.328793,
-0.267941,
-0.353847,
-0.303084
] | {
"partial_charges": [
1.521497,
1.602972,
0.561153,
0.704861,
0.383978,
0.694101,
-0.731217,
-0.762041,
-0.585194,
-0.674692,
-0.697009,
-0.680747,
-0.713626,
-0.624037
],
"bond_order_sums": [
3.615071,
3.483914,
4.175827,
4.16209,
4.634... |
{
"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 14:56:49.163903+00:00",
"license": null
} | 4 | [
"Hg",
"Sb",
"Tl"
] | 3 | {
"Tl": 2,
"Hg": 1,
"Sb": 1
} | {
"Tl": 2,
"Hg": 1,
"Sb": 1
} | Tl2HgSb | ABC2 | Hg-Sb-Tl | 160.124069 | 7.581919 | 40.031017 | {
"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": [
[
4.5521261484,
0,
0
],
[
-2.2745590622,
10.0430502821,
0
],
[
-2.1847427174,
5.309000264,
3.5024882826
... | -180.215669 | [
[
0.02406209,
-0.37766876,
-0.17844025
],
[
-0.16920126,
-0.00219979,
0.24297705
],
[
0.33380191,
0.33663961,
-0.32557917
],
[
-0.18866274,
0.04322894,
0.26104237
]
] | [
-25.38214912,
-38.4043656,
-15.76155536,
2.60941332,
-1.67378929,
3.9324688
] | matpes-20240214_1096695_11 | 0 | r2SCAN | null | -1.490709 | [
0.4183940717,
0.2960941612,
0.5751101965,
0.3249699827
] | [
12.67579,
12.775025,
12.201831,
5.347355
] | [
0.000015,
0.000016,
0.000022,
-0.000088
] | {
"original_mp_id": "mp-1096695",
"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"
} | [
0.071031,
0.017831,
0.111756,
-0.200618
] | {
"partial_charges": [
0.269717,
0.186457,
-0.04419,
-0.411984
],
"bond_order_sums": [
1.714788,
1.874188,
2.192509,
2.596004
],
"spin_moments": [
0.000014,
0.000015,
0.00002,
-0.000082
],
"dipoles": [
[
-0.002346,
-0.078049,
-0.011851
... |
{
"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 14:56:27.611428+00:00",
"license": null
} | 2 | [
"C",
"Mo"
] | 2 | {
"Mo": 1,
"C": 1
} | {
"Mo": 1,
"C": 1
} | MoC | AB | C-Mo | 23.695321 | 7.565053 | 11.847661 | {
"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": [
[
2.9357298894,
0,
0
],
[
-0.9864632606,
2.7784572163,
0
],
[
-0.959017428,
-0.336965042,
2.9049776091
... | -34.794626 | [
[
0.01971047,
-0.4938728,
0.18180106
],
[
-0.01971047,
0.4938728,
-0.18180106
]
] | [
-14.87103386,
-20.8906648,
-45.32717301,
15.23265476,
-0.45204432,
-170.25587941
] | matpes-20240214_2746_32 | 0 | r2SCAN | null | -5.993386 | [
0.5266407415,
0.5266407415
] | null | null | {
"original_mp_id": "mp-2746",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 244,
"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 14:57:02.676467+00:00",
"license": null
} | 5 | [
"Bi",
"Nb",
"O"
] | 3 | {
"Nb": 1,
"Bi": 1,
"O": 3
} | {
"Nb": 1,
"Bi": 1,
"O": 3
} | NbBiO3 | ABC3 | Bi-Nb-O | 86.401047 | 6.724429 | 17.280209 | {
"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": [
[
5.1890775725,
0,
0
],
[
2.0356734937,
2.7406239514,
0
],
[
-0.1602125081,
1.3432139152,
6.0754632141
... | -108.648666 | [
[
1.33106093,
-1.6332297,
-0.98649955
],
[
-0.09344721,
0.53330006,
-0.52549186
],
[
-0.79290777,
0.77174256,
-0.59623559
],
[
-0.49194324,
1.10710386,
1.25249246
],
[
0.0472373,
-0.77891678,
0.85573453
]
] | [
-88.00226417,
-108.18237864,
-56.30977511,
-27.80733463,
-0.92216641,
70.2154267
] | matpes-20240214_1186216_40 | 0 | r2SCAN | null | -5.02026 | [
2.3264444576,
0.7545084691,
1.2568954568,
1.7425339224,
1.158112386
] | [
8.618611,
3.976592,
7.183818,
7.051241,
7.169738
] | [
-0.000026,
-0.000028,
-0.000015,
-0.000004,
-0.000006
] | {
"original_mp_id": "mp-1186216",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 498,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.362977,
0.466778,
-0.606061,
-0.578558,
-0.645136
] | {
"partial_charges": [
2.029464,
0.709207,
-1.016292,
-0.818735,
-0.903645
],
"bond_order_sums": [
3.578809,
2.845973,
2.092097,
1.973293,
2.18743
],
"spin_moments": [
-0.000027,
-0.000034,
-0.000013,
-0.000003,
-0.000003
],
"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 14:57:01.047775+00:00",
"license": null
} | 5 | [
"Cu",
"Mg",
"O"
] | 3 | {
"Mg": 1,
"Cu": 2,
"O": 2
} | {
"Mg": 1,
"Cu": 2,
"O": 2
} | Mg(CuO)2 | AB2C2 | Cu-Mg-O | 73.364155 | 4.151018 | 14.672831 | {
"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": [
[
4.639161,
0,
0
],
[
0.000003,
2.829273,
0
],
[
0.131081,
-0.010256,
5.589457
]
],
"pbc": ... | -41.89489 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02788624,
0.00354901,
-0.13705294
],
[
0.02788624,
-0.00354901,
0.13705294
]
] | [
10.04883535,
-49.73276143,
-43.9826919,
1.03181929,
-3.48098986,
0.06770716
] | matpes-20240214_2225295_0 | 0 | r2SCAN | null | -3.81315 | [
0,
0,
0,
0.1399062051,
0.1399062051
] | [
6.304074,
17.089116,
15.895602,
7.355002,
7.356216
] | [
0.003182,
-0.026447,
0.588097,
0.156161,
0.156189
] | {
"original_mp_id": "mp-2225295",
"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"
} | [
0.541786,
0.204347,
0.658148,
-0.702141,
-0.702139
] | {
"partial_charges": [
1.421177,
-0.152296,
1.037435,
-1.153161,
-1.153155
],
"bond_order_sums": [
1.484501,
1.869188,
2.263495,
2.203921,
2.203907
],
"spin_moments": [
0.00471,
-0.025203,
0.628181,
0.134746,
0.134746
],
"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 14:56:47.393571+00:00",
"license": null
} | 3 | [
"Mo",
"N"
] | 2 | {
"Mo": 2,
"N": 1
} | {
"Mo": 2,
"N": 1
} | Mo2N | AB2 | Mo-N | 37.296737 | 9.166564 | 12.432246 | {
"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": [
[
6.543631213,
0,
0
],
[
0.2564606106,
2.7370445751,
0
],
[
-2.0277602741,
-0.3275393834,
2.0824287569
... | -61.131599 | [
[
-1.1162492,
0.79957326,
-0.18477644
],
[
0.84773762,
0.39148314,
1.25976171
],
[
0.26851158,
-1.1910564,
-1.07498527
]
] | [
-135.81642095,
21.81261857,
80.38498294,
109.09952598,
86.71632541,
12.77476952
] | matpes-20240214_1221525_43 | 0 | r2SCAN | null | -5.277243 | [
1.38545011,
1.5680936475,
1.6267474135
] | [
11.173312,
11.467742,
6.358946
] | [
0.000063,
0.000003,
-0.000009
] | {
"original_mp_id": "mp-1221525",
"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"
} | [
0.61418,
0.342817,
-0.956997
] | {
"partial_charges": [
0.512399,
0.065981,
-0.57838
],
"bond_order_sums": [
4.982338,
4.91933,
3.324232
],
"spin_moments": [
0.000065,
0.000002,
-0.00001
],
"dipoles": [
[
-0.215862,
0.030785,
-0.252978
],
[
0.25949,
-0.026815,
... |
{
"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 14:57:17.509240+00:00",
"license": null
} | 19 | [
"H",
"Na",
"O",
"V"
] | 4 | {
"Na": 3,
"V": 3,
"H": 6,
"O": 7
} | {
"Na": 3,
"V": 3,
"H": 6,
"O": 7
} | Na3V3H6O7 | A3B3C6D7 | H-Na-O-V | 436.41727 | 1.293058 | 22.96933 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.3637554962,
0,
0
],
[
1.2208552436,
8.203314218,
0
],
[
-3.0259536618,
-0.3746394963,
4.6815611469
... | -135.697239 | [
[
-0.05303933,
0.16766435,
-0.06303753
],
[
-0.31164938,
0.14178872,
0.38806309
],
[
-0.18778927,
-0.49227871,
-0.1149659
],
[
0.589595,
-0.31918341,
0.13783572
],
[
0.1456181,
-0.43820359,
0.02940051
],
[
-0.04516551,
0.4580199... | [
-23.89466549,
-23.57137682,
-21.95146605,
2.81008087,
4.08526387,
-3.18603202
] | matpes-20240214_1212544_4 | 0 | r2SCAN | null | -3.725305 | [
0.1868106929,
0.5175155447,
0.539277569,
0.6844698671,
0.4627001268,
0.6841305361,
0.4046311849,
0.9635572767,
0.3245456528,
0.1649625011,
1.1814003551,
0.9989773301,
1.302168588,
1.6261131938,
1.5418555721,
0.49789411,
0.3700733564,
1.4698576921,
1.553610866
] | [
6.267087,
6.119248,
6.131375,
9.591093,
10.394967,
9.714734,
0.498295,
0.350702,
0.366024,
0.349876,
0.39378,
0.440324,
7.269016,
7.358606,
7.364628,
7.28638,
7.39886,
7.35452,
7.350486
] | [
-0.109302,
0.003871,
0.041486,
2.372646,
3.612979,
2.611586,
-0.067957,
0.001372,
0.002741,
0.000474,
0.007299,
-0.003984,
0.029811,
0.083593,
0.05282,
0.091597,
-0.019896,
0.016929,
0.024341
] | {
"original_mp_id": "mp-1212544",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 209,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.436615,
0.553051,
0.519033,
0.765805,
0.438353,
0.749525,
0.282113,
0.270396,
0.257577,
0.267749,
0.278327,
0.288858,
-0.742301,
-0.756613,
-0.716827,
-0.747375,
-0.729263,
-0.693772,
-0.721249
] | {
"partial_charges": [
0.658223,
0.822321,
0.764175,
1.105556,
0.426789,
0.912267,
0.267982,
0.411741,
0.366939,
0.411554,
0.363933,
0.30462,
-1.028134,
-1.021457,
-1.13215,
-0.885645,
-0.927843,
-0.891954,
-0.928919
],
"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 14:57:36.770743+00:00",
"license": null
} | 24 | [
"Ni",
"O",
"W",
"Y"
] | 4 | {
"Y": 2,
"Ni": 2,
"W": 4,
"O": 16
} | {
"Y": 1,
"Ni": 1,
"W": 2,
"O": 8
} | YNi(WO4)2 | ABC2D8 | Ni-O-W-Y | 311.197516 | 6.86498 | 12.966563 | {
"crystal_system": "Monoclinic",
"symbol": "P2/c",
"number": 13,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.061506,
0,
0
],
[
0,
5.092061,
0
],
[
0,
4.614889,
10.082355
]
],
"pbc": [
true,
... | -423.398363 | [
[
0.22098687,
0,
0
],
[
-0.22098687,
0,
0
],
[
0.01540079,
0,
0
],
[
-0.01540079,
0,
0
],
[
0.45479896,
-0.17947678,
-0.15174034
],
[
0.45479896,
0.17947678,
0.15174034
],
[
-0.45479896,
0.17947678,
0.1517403... | [
-86.19290344,
-96.96719146,
-99.71946249,
5.88227252,
0,
0
] | mp-1041783 | 0 | r2SCAN | -2.417712 | -6.297816 | [
0.22098687,
0.22098687,
0.01540079,
0.01540079,
0.5119366556,
0.5119366556,
0.5119366556,
0.5119366556,
0.5688972292,
0.5688972292,
0.5688972292,
0.5688972292,
0.3237473862,
0.3237473862,
0.3237473862,
0.3237473862,
0.7095425575,
0.7095425575,
0.7095425575,
0.7095425575,
0.50... | [
8.661963,
8.661963,
14.931215,
14.931215,
11.054923,
11.054923,
11.054923,
11.054923,
7.137839,
7.137839,
7.137835,
7.137835,
7.159023,
7.159023,
7.158982,
7.158982,
7.113014,
7.113014,
7.113023,
7.113023,
7.238651,
7.23861,
7.238651,
7.23861
] | [
-0.006618,
-0.006618,
1.259351,
1.259351,
-0.152456,
-0.152456,
-0.152456,
-0.152456,
0.000596,
0.000596,
0.000596,
0.000596,
0.017957,
0.017957,
0.017957,
0.017957,
0.009779,
0.009779,
0.009779,
0.009779,
-0.002243,
-0.002243,
-0.002243,
-0.002243
] | {
"original_mp_id": "mp-1041783",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.219391,
1.219391,
0.529222,
0.529222,
1.665078,
1.665078,
1.665078,
1.665078,
-0.626454,
-0.626454,
-0.626454,
-0.626454,
-0.594134,
-0.594134,
-0.594134,
-0.594134,
-0.639031,
-0.639031,
-0.639031,
-0.639031,
-0.679765,
-0.679765,
-0.679765,
-0.679765
] | {
"partial_charges": [
2.093671,
2.093671,
0.943418,
0.943418,
2.543253,
2.543253,
2.543253,
2.543253,
-0.982697,
-0.982697,
-0.982697,
-0.982697,
-1.030848,
-1.030848,
-1.030848,
-1.030848,
-0.964581,
-0.964581,
-0.964581,
-0.964581,
... |
{
"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 14:56:28.419427+00:00",
"license": null
} | 4 | [
"Cr",
"V"
] | 2 | {
"V": 1,
"Cr": 3
} | {
"V": 1,
"Cr": 3
} | VCr3 | AB3 | Cr-V | 53.663122 | 6.403187 | 13.415781 | {
"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": [
[
3.9433156302,
0,
0
],
[
2.3035216683,
5.1455946851,
0
],
[
1.1466713623,
1.8100167552,
2.644714674
... | -55.891316 | [
[
-0.27604528,
0.41737219,
-0.19961698
],
[
0.2457256,
-0.22877794,
0.46127165
],
[
0.06550982,
-0.5950037,
0.11929112
],
[
-0.03519014,
0.40640945,
-0.38094579
]
] | [
74.87647999,
71.06147919,
79.1857974,
-14.92933064,
-98.12350461,
-275.72608722
] | matpes-20240214_1187696_4 | 0 | r2SCAN | null | -2.933398 | [
0.5387462114,
0.5705190193,
0.6103698148,
0.5581457533
] | [
10.629231,
12.085477,
12.101694,
12.183599
] | [
1.064418,
2.405794,
-2.337173,
-1.949706
] | {
"original_mp_id": "mp-1187696",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 97,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.01475,
0.008317,
-0.002495,
-0.020573
] | {
"partial_charges": [
0.213976,
-0.017007,
-0.054251,
-0.142719
],
"bond_order_sums": [
4.394336,
4.418151,
4.428466,
4.533867
],
"spin_moments": [
1.058445,
2.267284,
-2.250749,
-1.891646
],
"dipoles": [
[
-0.003712,
-0.00651,
-0.0081... |
{
"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 14:58:00.695670+00:00",
"license": null
} | 10 | [
"Co",
"Dy",
"I"
] | 3 | {
"Dy": 4,
"Co": 4,
"I": 2
} | {
"Dy": 2,
"Co": 2,
"I": 1
} | Dy2Co2I | AB2C2 | Co-Dy-I | 231.40375 | 8.177281 | 23.140375 | {
"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": [
[
1.9880424,
-3.44339189,
0
],
[
1.9880424,
3.44339189,
0
],
[
0,
0,
16.90161877
]
],
"pbc"... | -259.406094 | [
[
0,
0,
0.60063834
],
[
0,
0,
-0.60063834
],
[
0,
0,
0.60063834
],
[
0,
0,
-0.60063834
],
[
0,
0,
-0.09933405
],
[
0,
0,
0.09933405
],
[
0,
0,
-0.09933405
],
[
0,
0,
0.09933405
],
[
0,... | [
11.92411722,
11.92412723,
28.77249399,
0,
0,
0
] | mp-1206614 | 0 | r2SCAN | -0.649156 | -3.975426 | [
0.60063834,
0.60063834,
0.60063834,
0.60063834,
0.09933405,
0.09933405,
0.09933405,
0.09933405,
0,
0
] | [
18.602351,
18.602394,
18.602412,
18.602325,
9.963347,
9.995179,
9.995222,
9.963315,
7.836822,
7.836631
] | [
4.542407,
4.5424,
4.542401,
4.542404,
1.324287,
1.320766,
1.320759,
1.324292,
-0.007704,
-0.007695
] | {
"original_mp_id": "mp-1206614",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.23867,
0.238671,
0.238671,
0.23867,
-0.19801,
-0.198011,
-0.198011,
-0.19801,
-0.081319,
-0.08132
] | {
"partial_charges": [
1.082926,
1.082923,
1.082923,
1.082926,
-0.785302,
-0.785305,
-0.785305,
-0.785302,
-0.595245,
-0.59524
],
"bond_order_sums": [
2.668989,
2.66899,
2.66899,
2.668989,
4.632603,
4.6326,
4.6326,
4.632603,
2.037626,
... |
{
"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 14:56:47.427007+00:00",
"license": null
} | 13 | [
"H",
"Ni",
"O",
"S"
] | 4 | {
"Ni": 3,
"H": 6,
"S": 1,
"O": 3
} | {
"Ni": 3,
"H": 6,
"S": 1,
"O": 3
} | Ni3H6SO3 | AB3C3D6 | H-Ni-O-S | 120.766551 | 3.605125 | 9.289735 | {
"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": [
[
2.6975261092,
0,
0
],
[
0.6219578204,
5.4372858548,
0
],
[
1.4496940204,
0.0634722876,
8.2337720715
... | -84.538045 | [
[
-0.1084242,
1.65903315,
1.05026259
],
[
-0.44693529,
0.8134414,
-1.83177139
],
[
-0.10862791,
-0.4629796,
-1.27688231
],
[
-0.00858998,
-0.03831747,
-0.03733468
],
[
-0.11808231,
-0.48590923,
0.19345168
],
[
-0.1327296,
-0.317... | [
2.97589947,
33.10169583,
-71.0918037,
46.57695339,
-6.02958423,
5.72813854
] | matpes-20240214_1237012_24 | 0 | r2SCAN | null | -3.154317 | [
1.9665193383,
2.0534908059,
1.3625632339,
0.0541838961,
0.5361667317,
0.3674876367,
0.4940311825,
0.3048844579,
2.4514982937,
1.9323214286,
1.6907628282,
2.6659328195,
1.6069588618
] | [
15.636282,
15.252622,
15.593156,
1.290385,
1.208746,
0.965359,
0.340417,
0.9727,
0.373642,
5.271221,
6.965738,
6.872063,
7.257667
] | [
0.498373,
-0.707747,
0.2608,
0.013043,
0.000668,
0.013534,
0.000056,
0.011727,
-0.000246,
0.029792,
0.07659,
-0.265893,
-0.008062
] | {
"original_mp_id": "mp-1237012",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 61,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.161342,
0.357657,
0.168021,
-0.05466,
-0.044067,
0.054767,
0.283854,
0.038329,
0.276058,
0.002802,
-0.199731,
-0.445278,
-0.599094
] | {
"partial_charges": [
0.003911,
0.429396,
0.065756,
-0.165701,
-0.059988,
0.118785,
0.408301,
0.078036,
0.400324,
0.236634,
-0.19112,
-0.520585,
-0.80375
],
"bond_order_sums": [
3.482223,
3.298294,
3.240766,
1.259456,
1.175354,
0.902839,... |
{
"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 14:56:28.228735+00:00",
"license": null
} | 4 | [
"Cd",
"S",
"Se"
] | 3 | {
"Cd": 2,
"Se": 1,
"S": 1
} | {
"Cd": 2,
"Se": 1,
"S": 1
} | Cd2SeS | ABC2 | Cd-S-Se | 106.094121 | 5.256531 | 26.52353 | {
"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": [
[
4.1849140807,
0,
0
],
[
-1.1005372885,
3.7482194383,
0
],
[
0.2457056199,
-0.753857882,
6.7636287661
... | -64.706559 | [
[
-0.16981853,
-0.28768185,
-0.19544457
],
[
-0.22929286,
-0.32729475,
0.26390854
],
[
0.1564538,
0.20265017,
-0.09742895
],
[
0.24265759,
0.41232643,
0.02896498
]
] | [
-20.36383313,
-21.48982903,
-30.28273336,
-11.4818822,
7.46589646,
-7.34283994
] | matpes-20240214_1226934_0 | 0.596 | r2SCAN | null | -2.428948 | [
0.3870371557,
0.4788995579,
0.2739293399,
0.4793065417
] | [
11.109193,
11.059336,
6.831398,
7.000074
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-1226934",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.443547,
0.470167,
-0.41258,
-0.501133
] | {
"partial_charges": [
0.780262,
0.8366,
-0.762083,
-0.854779
],
"bond_order_sums": [
2.431749,
2.313342,
2.640226,
2.383654
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
0.029473,
0.037146,
-0.045505
],
[
0.018633,
... |
{
"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 14:57:52.468163+00:00",
"license": null
} | 14 | [
"Ca",
"Cu",
"N"
] | 3 | {
"Ca": 6,
"Cu": 2,
"N": 6
} | {
"Ca": 3,
"Cu": 1,
"N": 3
} | Ca3CuN3 | AB3C3 | Ca-Cu-N | 224.760693 | 3.336436 | 16.054335 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/m",
"number": 176,
"point_group": "6/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.189464,
0.002747,
0
],
[
-3.592358,
6.222154,
0
],
[
0,
0,
5.023279
]
],
"pbc": [
... | -127.234091 | [
[
0.02165846,
-0.01426592,
0
],
[
-0.00983911,
-0.01684225,
0
],
[
0.00717454,
0.01514311,
0
],
[
-0.02165846,
0.01426592,
0
],
[
0.00983911,
0.01684225,
0
],
[
-0.00717454,
-0.01514311,
0
],
[
0.04321488,
0.0053... | [
-14.62312726,
-15.1095747,
-10.07337396,
0,
0,
-0.32205157
] | mp-1246500 | 0 | r2SCAN | -0.612533 | -4.068361 | [
0.0259346364,
0.0195056266,
0.0167567242,
0.0259346364,
0.0195056266,
0.0167567242,
0.0435497454,
0.0435497454,
0.203973014,
0.2001950841,
0.1604378728,
0.203973014,
0.2001950841,
0.1604378728
] | [
8.557778,
8.560882,
8.558597,
8.557778,
8.560882,
8.558597,
16.468138,
16.468138,
6.620307,
6.618141,
6.616187,
6.620212,
6.618231,
6.61613
] | [
0.022523,
0.022919,
0.022833,
0.022523,
0.022919,
0.022833,
0.486439,
0.486439,
0.4811,
0.480533,
0.483653,
0.481101,
0.480533,
0.483654
] | {
"original_mp_id": "mp-1246500",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.72348,
0.723104,
0.723963,
0.72348,
0.723104,
0.723963,
0.73037,
0.73037,
-0.966942,
-0.967775,
-0.9662,
-0.966942,
-0.967775,
-0.9662
] | {
"partial_charges": [
1.249243,
1.249567,
1.24884,
1.249243,
1.249567,
1.24884,
0.58164,
0.58164,
-1.443997,
-1.444399,
-1.440893,
-1.443997,
-1.444399,
-1.440893
],
"bond_order_sums": [
1.763258,
1.762425,
1.765134,
1.763258,
1.762425,
... |
{
"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 14:58:06.469757+00:00",
"license": null
} | 16 | [
"Ni",
"Ru",
"Sb"
] | 3 | {
"Ni": 2,
"Sb": 12,
"Ru": 2
} | {
"Ni": 1,
"Sb": 6,
"Ru": 1
} | NiSb6Ru | ABC6 | Ni-Ru-Sb | 474.766632 | 6.227973 | 29.672915 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.2190519049,
0,
0
],
[
-3.8416442392,
5.7357557434,
0
],
[
-1.8284321884,
-0.6295712336,
8.0998865159... | -377.545029 | [
[
0.62933683,
0.24559001,
0.0136016
],
[
-0.44962213,
0.08937542,
0.1341306
],
[
0.70932003,
-0.12509417,
0.33725153
],
[
-0.47714235,
0.32718992,
0.40160081
],
[
-0.22916611,
-0.20816772,
0.25417948
],
[
0.29738987,
-0.39434611... | [
13.81823085,
-9.68855387,
-4.8785502,
-27.87340934,
-2.86160478,
25.29037835
] | matpes-20240214_1219954_2 | 0 | r2SCAN | null | -3.030278 | [
0.6756954211,
0.4776390304,
0.7953125491,
0.7042735807,
0.4005722328,
0.5472769848,
0.5425024239,
0.7665408001,
0.9772313328,
0.3644671599,
0.4920956384,
0.7837265988,
0.4168552796,
1.0107305261,
0.7988659921,
0.5449379639
] | [
16.039195,
16.173956,
4.803546,
4.956013,
4.896576,
5.005705,
4.784586,
4.950645,
4.965893,
4.960396,
4.940821,
4.914303,
4.825864,
4.938331,
14.458478,
14.385693
] | [
-0.000077,
-0.000073,
0.000003,
-0.000007,
0.000002,
-0.000008,
0.000003,
0.000005,
-0.00001,
0.000001,
0.000001,
0.000006,
-0.000007,
-0.000001,
-0.000011,
-0.000245
] | {
"original_mp_id": "mp-1219954",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 320,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.079706,
0.087698,
-0.026264,
-0.029514,
-0.040049,
-0.047396,
-0.060696,
0.002559,
-0.007707,
-0.028158,
-0.064835,
-0.073107,
-0.044591,
-0.040918,
0.156103,
0.13717
] | {
"partial_charges": [
-0.12413,
-0.178668,
0.09375,
0.05899,
0.124931,
0.057987,
0.147383,
0.049819,
0.101686,
0.060911,
0.053742,
0.009423,
0.115842,
0.044336,
-0.31597,
-0.300031
],
"bond_order_sums": [
3.091944,
3.639074,
3.187229,
... |
{
"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 14:56:41.062833+00:00",
"license": null
} | 8 | [
"Mg",
"Na",
"Nb"
] | 3 | {
"Na": 1,
"Mg": 6,
"Nb": 1
} | {
"Na": 1,
"Mg": 6,
"Nb": 1
} | NaMg6Nb | ABC6 | Mg-Na-Nb | 186.969458 | 2.324479 | 23.371182 | {
"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": [
[
3.0015400846,
0,
0
],
[
1.8647241144,
6.0263307954,
0
],
[
0.2311747318,
2.2624932779,
10.3365010789
... | -51.237868 | [
[
-0.23863355,
0.40978278,
-0.47050747
],
[
0.07541933,
-0.1387784,
0.02772044
],
[
-0.02587761,
-0.81591761,
0.03954644
],
[
0.34162681,
-0.27921129,
0.70416481
],
[
-0.0698986,
-0.50499847,
0.32145097
],
[
-0.24212996,
0.19556... | [
-18.91864123,
-5.85328319,
-5.41361092,
9.02313808,
7.0225989,
-4.52865027
] | matpes-20240214_1099340_10 | 0 | r2SCAN | null | -2.039123 | [
0.6680158511,
0.1603619108,
0.8172852121,
0.8309728644,
0.6026939481,
0.4399693016,
0.4107923433,
0.8816311056
] | [
6.313934,
8.500257,
6.802527,
7.924772,
7.145732,
7.314645,
7.283455,
14.714678
] | [
0.000018,
-0.000062,
-0.000033,
-0.000027,
0,
0.00004,
0.000088,
0.002334
] | {
"original_mp_id": "mp-1099340",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 524,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.111842,
-0.047108,
-0.010723,
-0.008377,
-0.010465,
-0.042229,
-0.009936,
0.016997
] | {
"partial_charges": [
0.234212,
-0.211433,
0.246776,
0.032201,
0.114939,
0.118304,
0.054955,
-0.589955
],
"bond_order_sums": [
1.155419,
2.259666,
2.174447,
2.107291,
2.247489,
2.258431,
2.197361,
4.299491
],
"spin_moments": [
0.000023,
... |
{
"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 14:56:58.753664+00:00",
"license": null
} | 8 | [
"Fe",
"Ni",
"P"
] | 3 | {
"Fe": 3,
"Ni": 1,
"P": 4
} | {
"Fe": 3,
"Ni": 1,
"P": 4
} | Fe3NiP4 | AB3C4 | Fe-Ni-P | 90.407378 | 6.430821 | 11.300922 | {
"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": [
[
3.225801,
0,
0
],
[
0,
5.004918,
0
],
[
0,
0.037902,
5.599759
]
],
"pbc": [
true,
... | -94.477755 | [
[
0,
0.00562422,
0.00863616
],
[
0,
-0.01718592,
-0.00004959
],
[
0,
0.00082951,
0.01070937
],
[
0,
0.01649279,
-0.00494736
],
[
0,
0.00696798,
-0.00318396
],
[
0,
-0.01063313,
0.00377453
],
[
0,
-0.01384129,
... | [
0.25700102,
-0.38687139,
-0.63376037,
-0.41874909,
0,
0
] | matpes-20240214_1224771_0 | 0 | r2SCAN | null | -4.443896 | [
0.0103060715,
0.0171859915,
0.0107414474,
0.0172188412,
0.0076609625,
0.0112831968,
0.0150412596,
0.0148291667
] | [
13.660683,
13.644533,
13.70003,
15.799611,
5.310601,
5.293483,
5.303845,
5.287214
] | [
-0.001098,
-0.001292,
0.000354,
0.00011,
0.000056,
0.000011,
0.000023,
0.000047
] | {
"original_mp_id": "mp-1224771",
"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"
} | [
0.512268,
0.502641,
0.562332,
0.485746,
-0.538276,
-0.504729,
-0.514013,
-0.505969
] | {
"partial_charges": [
0.108778,
0.113949,
0.145152,
0.237766,
-0.157326,
-0.138075,
-0.152695,
-0.157548
],
"bond_order_sums": [
4.257184,
4.206873,
4.376113,
3.514554,
4.526391,
4.488266,
4.403119,
4.481255
],
"spin_moments": [
-0.001088,
... |
{
"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 14:56:39.275799+00:00",
"license": null
} | 13 | [
"O",
"Rh",
"Sr"
] | 3 | {
"Sr": 1,
"Rh": 4,
"O": 8
} | {
"Sr": 1,
"Rh": 4,
"O": 8
} | Sr(RhO2)4 | AB4C8 | O-Rh-Sr | 167.154372 | 6.231078 | 12.858029 | {
"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": [
[
3.0045291945,
0,
0
],
[
-1.7782843526,
5.7398042079,
0
],
[
1.4942134421,
2.806778112,
9.6926880045
... | -167.951517 | [
[
0.84458399,
-0.26222838,
0.3652497
],
[
-0.4418477,
0.04691718,
1.45918728
],
[
-0.66783926,
-0.92971626,
-1.1445371
],
[
-0.98592323,
0.01965266,
-0.49978873
],
[
0.83933049,
0.07557046,
-0.60007648
],
[
-0.24540628,
-0.63408... | [
-6.10260875,
-70.53325359,
-16.14285378,
-83.73084999,
66.2804924,
35.04982183
] | matpes-20240214_1218903_0 | 0.0408 | r2SCAN | null | -4.28286 | [
0.9568140795,
1.5253386935,
1.6187485211,
1.1055404186,
1.034542579,
0.8318134749,
1.1388450848,
0.9180144803,
1.1493560642,
0.5669643875,
0.7554844639,
0.664239786,
2.0069579195
] | [
8.457028,
13.580386,
13.741537,
13.661803,
13.591292,
6.82699,
6.828526,
6.82106,
6.817474,
6.726153,
6.948201,
7.027513,
6.972037
] | [
-0.014359,
0.404061,
-0.091211,
-0.033486,
-0.319383,
-0.331174,
0.035712,
-0.053958,
0.186662,
-0.027861,
0.276932,
-0.017806,
-0.005357
] | {
"original_mp_id": "mp-1218903",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 79,
"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 14:56:56.064026+00:00",
"license": null
} | 3 | [
"Th",
"Zn"
] | 2 | {
"Th": 1,
"Zn": 2
} | {
"Th": 1,
"Zn": 2
} | ThZn2 | AB2 | Th-Zn | 76.812081 | 7.844295 | 25.604027 | {
"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": [
[
3.5856897291,
0,
0
],
[
-1.4011510518,
5.9995369564,
0
],
[
-0.6524307515,
0.9782624377,
3.5705826754
... | -90.084721 | [
[
0.81122197,
0.9379546,
-0.90624843
],
[
-0.4602748,
-1.25948214,
1.34023743
],
[
-0.35094717,
0.32152754,
-0.433989
]
] | [
-21.26830652,
-7.94557887,
-20.38272739,
-31.47110986,
-20.25540737,
40.3822515
] | matpes-20240214_7496_27 | 0 | r2SCAN | null | -2.656876 | [
1.5359447038,
1.89588621,
0.6441198081
] | [
11.278062,
12.377957,
12.343982
] | [
-0.000003,
-0.000001,
0.000001
] | {
"original_mp_id": "mp-7496",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 329,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.001713,
-0.005474,
0.00376
] | {
"partial_charges": [
0.353622,
-0.192645,
-0.160978
],
"bond_order_sums": [
4.063407,
3.425671,
3.215531
],
"spin_moments": [
-0.000004,
0,
0.000001
],
"dipoles": [
[
0.005371,
0.028303,
-0.031471
],
[
0.004591,
-0.107605,
... |
{
"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 14:57:25.968279+00:00",
"license": null
} | 21 | [
"Ba",
"Cl",
"Cs",
"Ga",
"Se"
] | 5 | {
"Cs": 1,
"Ba": 3,
"Ga": 5,
"Se": 10,
"Cl": 2
} | {
"Cs": 1,
"Ba": 3,
"Ga": 5,
"Se": 10,
"Cl": 2
} | CsBa3Ga5(Se5Cl)2 | AB2C3D5E10 | Ba-Cl-Cs-Ga-Se | 630.928711 | 4.616366 | 30.044224 | {
"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": [
[
8.854776,
0,
0
],
[
-0.049757,
8.934952,
0
],
[
-4.410721,
-4.45698,
7.974629
]
],
"pbc":... | -351.906561 | [
[
0.04725657,
-0.02453958,
-0.00624716
],
[
0.01392099,
-0.02383598,
0.00375297
],
[
-0.03046056,
-0.00019828,
-0.05055548
],
[
-0.00508042,
-0.06095534,
-0.00894214
],
[
-0.0600857,
-0.00696463,
-0.11372384
],
[
-0.03648295,
-0... | [
-15.02466318,
-15.30762548,
-14.87881987,
0.29213309,
0.42789898,
0.20754748
] | mp-1225999 | 2.6719 | r2SCAN | -1.463788 | -3.800811 | [
0.0536134442,
0.0278573633,
0.0590232292,
0.0618168748,
0.128809585,
0.0417113188,
0.0403289116,
0.0655637124,
0.032011701,
0.202188655,
0.2746872725,
0.2076923661,
0.2365068786,
0.2220373084,
0.2470682137,
0.2591832573,
0.2169136463,
0.3147124843,
0.1786430086,
0.0954989861,
... | [
8.171137,
8.404926,
8.413994,
8.416918,
11.959723,
11.963338,
11.962867,
11.963155,
11.951802,
6.93054,
6.896182,
6.906836,
6.914775,
6.908926,
6.914409,
6.898387,
6.935853,
6.904203,
6.917997,
7.833075,
7.830955
] | [
0,
0,
0,
0,
-0.000002,
0,
-0.000001,
0.000001,
0,
0,
0,
0,
-0.000001,
0.000001,
0,
-0.000001,
0,
0.000002,
0,
0,
0
] | {
"original_mp_id": "mp-1225999",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.575864,
0.512551,
0.516095,
0.509296,
0.140474,
0.144393,
0.14491,
0.139208,
0.153599,
-0.193958,
-0.218893,
-0.221306,
-0.207571,
-0.201438,
-0.186848,
-0.23124,
-0.19652,
-0.222061,
-0.220122,
-0.373188,
-0.363244
] | {
"partial_charges": [
0.823394,
1.391671,
1.387835,
1.369562,
0.697212,
0.683175,
0.679797,
0.69301,
0.69858,
-0.695308,
-0.67696,
-0.686666,
-0.688017,
-0.704001,
-0.710442,
-0.699217,
-0.709209,
-0.699158,
-0.71051,
-0.735417,
-0.7... |
{
"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 14:57:28.377510+00:00",
"license": null
} | 16 | [
"Fe",
"O",
"Zn"
] | 3 | {
"Zn": 2,
"Fe": 4,
"O": 10
} | {
"Zn": 1,
"Fe": 2,
"O": 5
} | ZnFe2O5 | AB2C5 | Fe-O-Zn | 217.782198 | 3.920596 | 13.611387 | {
"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": [
[
1.879314,
-5.2492,
0
],
[
1.879314,
5.2492,
0
],
[
0,
0,
11.038242
]
],
"pbc": [
tr... | -153.938559 | [
[
0,
0.08441681,
0
],
[
0,
-0.08441681,
0
],
[
0,
-0.36033645,
-0.02700178
],
[
0,
0.36033645,
0.02700178
],
[
0,
0.36033645,
-0.02700178
],
[
0,
-0.36033645,
0.02700178
],
[
0,
0.41598851,
0
],
[
0,
... | [
-79.93646971,
-98.80534163,
-76.38713735,
0,
0,
0
] | mp-1043265 | 0 | r2SCAN | -1.180627 | -4.239981 | [
0.08441681,
0.08441681,
0.3613467218,
0.3613467218,
0.3613467218,
0.3613467218,
0.41598851,
0.41598851,
0.3358693397,
0.3358693397,
0.3358693397,
0.3358693397,
0.9506170598,
0.9506170598,
0.9506170598,
0.9506170598
] | [
10.57773,
10.57773,
12.179176,
12.179176,
12.179176,
12.179176,
7.173434,
7.173434,
7.089818,
7.089818,
7.089818,
7.089818,
6.855528,
6.85532,
6.855528,
6.85532
] | [
0.03976,
0.03976,
3.758532,
3.758532,
3.758532,
3.758532,
0.226876,
0.226876,
0.152616,
0.152616,
0.152616,
0.152616,
-0.044476,
-0.044456,
-0.044476,
-0.044456
] | {
"original_mp_id": "mp-1043265",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.683415,
0.683415,
0.895422,
0.895422,
0.895422,
0.895422,
-0.53629,
-0.53629,
-0.524568,
-0.524568,
-0.524568,
-0.524568,
-0.444417,
-0.444417,
-0.444417,
-0.444417
] | {
"partial_charges": [
1.1825,
1.1825,
1.524273,
1.524273,
1.524273,
1.524273,
-0.964582,
-0.964582,
-0.919383,
-0.919383,
-0.919383,
-0.919383,
-0.713849,
-0.713849,
-0.713849,
-0.713849
],
"bond_order_sums": [
2.219124,
2.219124,
2.8086... |
{
"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 14:56:56.799715+00:00",
"license": null
} | 2 | [
"Ag",
"Yb"
] | 2 | {
"Yb": 1,
"Ag": 1
} | {
"Yb": 1,
"Ag": 1
} | YbAg | AB | Ag-Yb | 46.87522 | 9.95108 | 23.43761 | {
"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": [
[
3.6190890345,
0,
0
],
[
0.0006118693,
3.6330610675,
0
],
[
-0.0689721613,
-0.004463838,
3.5650969868
... | -57.487316 | [
[
-0.37956296,
-0.05429209,
0.6423436
],
[
0.37956296,
0.05429209,
-0.6423436
]
] | [
13.26515535,
13.32000475,
4.36391911,
-0.79046956,
-3.01303348,
0.67954193
] | matpes-20240214_2266_18 | 0 | r2SCAN | null | -2.750964 | [
0.7480781858,
0.7480781858
] | [
22.727589,
12.272412
] | [
-0.000235,
-0.000027
] | {
"original_mp_id": "mp-2266",
"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"
} | [
0.051687,
-0.051687
] | {
"partial_charges": [
0.994968,
-0.994968
],
"bond_order_sums": [
2.42393,
2.869395
],
"spin_moments": [
-0.000261,
-0.000001
],
"dipoles": [
[
0.014257,
0.001732,
-0.021935
],
[
0.030712,
0.00422,
-0.044787
]
],
"rsquared_mo... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:41.992035+00:00",
"license": null
} | 5 | [
"Mn",
"N",
"Pd"
] | 3 | {
"Mn": 3,
"Pd": 1,
"N": 1
} | {
"Mn": 3,
"Pd": 1,
"N": 1
} | Mn3PdN | ABC3 | Mn-N-Pd | 65.534529 | 7.227542 | 13.106906 | {
"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": [
[
2.6749504627,
0,
0
],
[
-0.878625082,
4.5607059648,
0
],
[
-1.2635546362,
-1.6453824697,
5.3718312937
... | -75.274301 | [
[
0.55029916,
0.66263911,
1.47605345
],
[
0.68131741,
-0.27759873,
-2.12222705
],
[
0.46075566,
0.08093758,
1.04322814
],
[
-1.09948968,
-0.69133848,
0.05369389
],
[
-0.59288255,
0.22536052,
-0.45074842
]
] | [
153.42754764,
164.20728318,
99.95605879,
187.30789282,
-2.52137301,
-91.77844161
] | matpes-20240214_10198_3 | 0 | r2SCAN | null | -3.44067 | [
1.7089919669,
2.246130477,
1.143316064,
1.2998882583,
0.7781203122
] | [
12.206141,
12.449073,
12.306973,
10.641809,
6.396005
] | [
3.311152,
3.936664,
3.222055,
0.27235,
-0.031192
] | {
"original_mp_id": "mp-10198",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.301337,
0.077585,
0.264219,
0.279487,
-0.922628
] | {
"partial_charges": [
0.332859,
0.197083,
0.274852,
-0.18746,
-0.617334
],
"bond_order_sums": [
3.878714,
3.473481,
3.806225,
3.441931,
3.459212
],
"spin_moments": [
3.213701,
3.801744,
3.126622,
0.629013,
-0.060056
],
"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 14:56:33.837579+00:00",
"license": null
} | 10 | [
"Ge",
"N",
"O"
] | 3 | {
"Ge": 4,
"N": 4,
"O": 2
} | {
"Ge": 2,
"N": 2,
"O": 1
} | Ge2N2O | AB2C2 | Ge-N-O | 119.714202 | 5.251308 | 11.97142 | {
"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": [
[
5.0117642782,
0,
0
],
[
2.3679572936,
2.4228913313,
0
],
[
-1.0040949683,
0.0805562811,
9.8587329217
... | -100.99431 | [
[
-0.11388624,
-4.43425831,
-0.70068511
],
[
0.1432262,
-1.66811609,
1.61419485
],
[
-0.19688715,
-0.1464845,
0.72841306
],
[
1.28589378,
1.52062427,
-1.93387415
],
[
1.82333577,
0.67929153,
-0.57297284
],
[
-1.24162723,
-0.9838... | [
-96.88757954,
-109.0693356,
103.74311849,
174.73782614,
-39.95420195,
-145.70804337
] | matpes-20240214_859876_6 | 0 | r2SCAN | null | -3.683825 | [
4.4907211513,
2.3256719562,
0.7686402569,
2.7759125008,
2.0283708212,
2.4692049277,
2.1807088998,
1.9032936936,
2.9894551117,
1.2755342144
] | [
12.017617,
11.927095,
12.263875,
11.934502,
6.335855,
6.347167,
6.478776,
6.275192,
7.237241,
7.182679
] | [
0,
-0.000002,
-0.000001,
-0.000002,
0.00002,
0.000002,
0.000006,
-0.000003,
0,
0.000008
] | {
"original_mp_id": "mp-859876",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 65,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.628881,
0.638113,
0.551801,
0.604654,
-0.42345,
-0.434835,
-0.483201,
-0.408228,
-0.333323,
-0.340412
] | {
"partial_charges": [
1.417513,
1.464786,
1.133447,
1.48213,
-1.015771,
-0.906755,
-1.039433,
-0.951422,
-0.784112,
-0.800383
],
"bond_order_sums": [
3.29622,
3.576187,
3.594733,
3.423682,
2.604539,
2.768119,
2.955897,
2.747177,
2.515868... |
{
"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 14:56:21.292075+00:00",
"license": null
} | 2 | [
"C",
"Nb"
] | 2 | {
"Nb": 1,
"C": 1
} | {
"Nb": 1,
"C": 1
} | NbC | AB | C-Nb | 27.909889 | 6.242193 | 13.954945 | {
"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": [
[
3.0804064793,
0,
0
],
[
-0.1703095366,
3.1468332738,
0
],
[
0.2924906209,
0.5751180478,
2.8792299393
... | -33.579678 | [
[
0.18004248,
-0.20791232,
-0.342592
],
[
-0.18004248,
0.20791232,
0.342592
]
] | [
-136.07858952,
-152.93946237,
-41.75327512,
160.90883794,
-56.19252991,
-22.8979691
] | matpes-20240214_1009458_16 | 0 | r2SCAN | null | -6.761508 | [
0.4393314306,
0.4393314306
] | [
9.512511,
5.487489
] | [
0.002152,
0.000518
] | {
"original_mp_id": "mp-1009458",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 785,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.611742,
-0.611742
] | {
"partial_charges": [
1.19739,
-1.19739
],
"bond_order_sums": [
4.186528,
3.657338
],
"spin_moments": [
0.002298,
0.000371
],
"dipoles": [
[
-0.002278,
0.012872,
0.022802
],
[
-0.008309,
0.125105,
0.021266
]
],
"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 14:57:15.467456+00:00",
"license": null
} | 10 | [
"Br",
"W"
] | 2 | {
"W": 2,
"Br": 8
} | {
"W": 1,
"Br": 4
} | WBr4 | AB4 | Br-W | 587.086178 | 2.847992 | 58.708618 | {
"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": [
[
8.4181692821,
0,
0
],
[
1.3448780969,
7.2200154549,
0
],
[
-2.6147292425,
1.588121132,
9.6593093282
... | -212.394068 | [
[
0.37383796,
0.11808447,
-1.32732476
],
[
-0.64332236,
-0.23551175,
1.5869741
],
[
-0.21533943,
-0.051212,
0.03796301
],
[
-0.12806496,
-0.08866169,
0.40684826
],
[
0.31475741,
0.30087073,
-0.12889005
],
[
0.18365002,
-0.064353... | [
-3.08119491,
0.98147045,
1.52143228,
-1.89394044,
3.99471043,
4.79704488
] | matpes-20240214_1078239_1 | 0.5296 | r2SCAN | null | -3.000563 | [
1.384012204,
1.72853008,
0.2245772232,
0.4356455393,
0.4541013855,
0.4812279613,
0.2471613111,
0.4138928255,
1.1066470269,
0.9755326634
] | [
12.344505,
12.345878,
7.405108,
7.411401,
7.404637,
7.414635,
7.432594,
7.435565,
7.398598,
7.407079
] | [
1.657242,
1.674812,
0.066213,
0.077374,
0.070704,
0.078638,
0.125138,
0.117572,
0.065443,
0.066864
] | {
"original_mp_id": "mp-1078239",
"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"
} | 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 14:56:24.190865+00:00",
"license": null
} | 4 | [
"Au",
"Cs",
"K"
] | 3 | {
"Cs": 1,
"K": 1,
"Au": 2
} | {
"Cs": 1,
"K": 1,
"Au": 2
} | CsKAu2 | ABC2 | Au-Cs-K | 702.661556 | 1.33743 | 175.665389 | {
"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": [
[
4.8923011411,
0,
0
],
[
-0.0807990328,
4.6626623509,
0
],
[
0.4051227616,
-2.0665654887,
30.8034275951
... | -133.142469 | [
[
0.18056382,
0.03086602,
-0.12767792
],
[
0.06759905,
-0.01142038,
-0.02823047
],
[
-0.22256122,
0.19179008,
-0.07026563
],
[
-0.02560165,
-0.21123572,
0.22617402
]
] | [
-2.27117476,
2.22770703,
0.93957011,
-0.89161153,
-0.18000603,
0.51064913
] | matpes-20240214_1095752_6 | 0.4407 | r2SCAN | null | -2.323114 | [
0.223288279,
0.0741418645,
0.3020830849,
0.3105328666
] | null | null | {
"original_mp_id": "mp-1095752",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 745,
"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 14:56:46.538722+00:00",
"license": null
} | 12 | [
"Cs",
"H",
"Li",
"O",
"S",
"W"
] | 6 | {
"Cs": 1,
"Li": 1,
"H": 4,
"W": 2,
"S": 1,
"O": 3
} | {
"Cs": 1,
"Li": 1,
"H": 4,
"W": 2,
"S": 1,
"O": 3
} | CsLiH4W2SO3 | ABCD2E3F4 | Cs-H-Li-O-S-W | 207.500587 | 4.734495 | 17.291716 | {
"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": [
[
15.1085753271,
0,
0
],
[
-4.1802810987,
2.9374488301,
0
],
[
6.3816109229,
-0.7537585152,
4.6754724764
... | -170.388434 | [
[
0.03514796,
0.79685701,
-0.51396802
],
[
-0.27168454,
0.24737596,
0.42547537
],
[
-0.04349644,
0.10705685,
0.61001249
],
[
-0.2579983,
-0.04360511,
0.0872399
],
[
-0.34324174,
-0.65564725,
-0.32437142
],
[
0.21016271,
-0.15134... | [
-29.76396323,
-19.92584735,
-23.21542069,
-19.18524698,
-21.75723514,
-37.04087549
] | matpes-20240214_1213673_18 | 0.2788 | r2SCAN | null | -3.263541 | [
0.9488833432,
0.5621713665,
0.6208609727,
0.2758175639,
0.8080253874,
0.275554708,
1.84308873,
2.4735048604,
1.2045813113,
2.3377399222,
0.8827386408,
0.9304147701
] | [
8.155343,
2.105975,
1.451451,
1.575835,
1.520235,
1.470457,
13.065198,
13.100779,
3.366411,
7.381048,
7.410041,
7.397226
] | [
0.044135,
0.021282,
0.022614,
0.03699,
0.045994,
0.046941,
2.760562,
0.879085,
0.015984,
0.04091,
0.059437,
0.026066
] | {
"original_mp_id": "mp-1213673",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 483,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.826526,
0.126255,
-0.10126,
-0.133076,
-0.101049,
-0.099959,
0.376939,
0.358054,
0.249131,
-0.534436,
-0.43712,
-0.530006
] | {
"partial_charges": [
0.880843,
0.737409,
-0.226516,
-0.414519,
-0.315679,
-0.234639,
0.41729,
0.420528,
0.777842,
-0.622461,
-0.690989,
-0.729109
],
"bond_order_sums": [
1.066799,
0.51548,
1.271641,
1.586001,
1.39498,
1.29085,
3.656611,... |
{
"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 14:57:25.460645+00:00",
"license": null
} | 9 | [
"Bi",
"Co",
"Y"
] | 3 | {
"Y": 6,
"Co": 1,
"Bi": 2
} | {
"Y": 6,
"Co": 1,
"Bi": 2
} | Y6CoBi2 | AB2C6 | Bi-Co-Y | 352.219185 | 4.763201 | 39.135465 | {
"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": [
[
13.7849219164,
0,
0
],
[
-3.1669598409,
11.9862936035,
0
],
[
-1.4347141363,
1.1317232848,
2.1316887168... | -242.029657 | [
[
0.15375297,
0.43418402,
-0.18442727
],
[
-0.13601645,
0.20056665,
-0.2833051
],
[
-0.05338212,
0.22894454,
0.2337284
],
[
0.60680077,
0.59476875,
0.33669596
],
[
-0.71711937,
-0.18649291,
-0.62861905
],
[
-0.11262737,
0.051091... | [
33.49174577,
-29.00721762,
55.84537886,
54.45235555,
-57.90728881,
-53.77729649
] | matpes-20240214_30921_0 | 0 | r2SCAN | null | -2.721891 | [
0.496154368,
0.372812601,
0.3315029685,
0.9139590855,
0.9717004201,
0.1403848132,
0.5357342278,
0.738820859,
0.895594426
] | [
10.721627,
10.969601,
10.45481,
10.745408,
10.675655,
10.692273,
9.835964,
5.478553,
5.426108
] | [
-0.055371,
0.969219,
0.368771,
0.548632,
-0.468144,
0.102516,
-1.803169,
-0.028692,
0.041977
] | {
"original_mp_id": "mp-30921",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 403,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.044115,
0.038527,
0.053722,
-0.001885,
0.046612,
0.029635,
-0.004703,
-0.063306,
-0.054487
] | {
"partial_charges": [
0.209162,
0.050403,
0.252406,
0.127324,
0.110496,
0.184041,
-0.454455,
-0.247799,
-0.231577
],
"bond_order_sums": [
3.84862,
3.625668,
3.642964,
3.751996,
3.777365,
3.424233,
2.931482,
3.614291,
3.54519
],
"spin_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 14:56:11.715605+00:00",
"license": null
} | 3 | [
"Co",
"I",
"S"
] | 3 | {
"Co": 1,
"S": 1,
"I": 1
} | {
"Co": 1,
"S": 1,
"I": 1
} | CoSI | ABC | Co-I-S | 70.801883 | 5.11054 | 23.600628 | {
"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": [
[
3.3971413069,
0,
0
],
[
-0.771857314,
3.0166558932,
0
],
[
0.8838427576,
-1.7707963754,
6.9088446054
... | -45.602064 | [
[
0.45277913,
-0.45791803,
0.07141707
],
[
-0.56286425,
0.01102674,
-0.8065593
],
[
0.11008512,
0.4468913,
0.73514223
]
] | [
49.30157837,
18.51285149,
45.69182861,
26.06725609,
12.89305389,
2.69236552
] | matpes-20240214_1181832_27 | 0 | r2SCAN | null | -3.034719 | [
0.6479184059,
0.9836034045,
0.8673319238
] | [
8.342837,
6.596407,
7.060756
] | [
1.158226,
-0.03259,
0.122169
] | {
"original_mp_id": "mp-1181832",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 393,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.326301,
-0.361191,
0.03489
] | {
"partial_charges": [
0.460477,
-0.449385,
-0.011092
],
"bond_order_sums": [
3.45251,
3.292312,
2.436121
],
"spin_moments": [
1.201004,
-0.037172,
0.083973
],
"dipoles": [
[
-0.073249,
0.069228,
-0.08463
],
[
0.058988,
-0.00781... |
{
"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 14:57:28.672555+00:00",
"license": null
} | 17 | [
"Co",
"H",
"K",
"O",
"S"
] | 5 | {
"K": 2,
"Co": 1,
"H": 2,
"S": 2,
"O": 10
} | {
"K": 2,
"Co": 1,
"H": 2,
"S": 2,
"O": 10
} | K2CoH2(SO5)2 | AB2C2D2E10 | Co-H-K-O-S | 272.626475 | 2.212637 | 16.036851 | {
"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": [
[
4.8280806801,
0,
0
],
[
-2.3563864837,
7.2131369965,
0
],
[
-0.7798406832,
-2.7317116609,
7.8283336657
... | -125.57788 | [
[
0.07209835,
0.46116875,
0.14425214
],
[
0.09198523,
-0.03278545,
-0.1100716
],
[
0.53496209,
0.11325877,
-0.65490826
],
[
0.64559077,
-0.54697303,
0.33039121
],
[
-0.60934496,
0.58008272,
-0.36955217
],
[
0.78917116,
0.7408699... | [
-29.71310479,
-7.63284326,
-45.69711236,
30.37373429,
-2.84890786,
5.27576359
] | matpes-20240214_1238442_4 | 1.5631 | r2SCAN | null | -3.676236 | [
0.4885524209,
0.1471459323,
0.8531804122,
0.9083640732,
0.9188939268,
1.0834882465,
2.6429530752,
1.6030312724,
2.2491317634,
0.932712068,
1.5210893019,
0.7038190634,
0.8419066845,
2.0942081027,
1.680016048,
1.7515752079,
1.8119838469
] | [
8.086605,
8.087332,
7.714991,
1.001726,
0.993106,
2.134037,
2.332693,
6.565301,
6.563758,
7.396995,
7.33002,
7.390956,
7.426489,
7.344089,
7.342638,
6.710707,
6.578556
] | [
0.000045,
-0.000633,
1.026706,
0.000267,
-0.000098,
0.006112,
0.00472,
-0.029597,
-0.058499,
0.016667,
0.013651,
0.006593,
0.002914,
0.011563,
0.013423,
-0.005072,
-0.008761
] | {
"original_mp_id": "mp-1238442",
"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"
} | [
0.797541,
0.824439,
0.619179,
0.008726,
0.021354,
0.570703,
0.594974,
-0.320903,
-0.407797,
-0.352011,
-0.314274,
-0.489914,
-0.526555,
-0.372146,
-0.363514,
-0.133355,
-0.156447
] | {
"partial_charges": [
0.931082,
0.941199,
0.979107,
-0.023457,
0.003495,
1.371745,
1.347508,
-0.499489,
-0.515735,
-0.682946,
-0.618188,
-0.698092,
-0.723962,
-0.690095,
-0.674401,
-0.211151,
-0.236619
],
"bond_order_sums": [
0.515189,
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 14:56:54.502654+00:00",
"license": null
} | 4 | [
"Au",
"In",
"Pd"
] | 3 | {
"In": 1,
"Pd": 2,
"Au": 1
} | {
"In": 1,
"Pd": 2,
"Au": 1
} | InPd2Au | ABC2 | Au-In-Pd | 67.138834 | 12.975495 | 16.784709 | {
"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,
3.22587796,
3.22587796
],
[
3.22587796,
0,
3.22587796
],
[
3.22587796,
3.22587796,
0
]
],
... | -120.817238 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-0.98706343,
-0.98706343,
-0.98706343,
0,
0,
0
] | mp-863724 | 0 | r2SCAN | -0.434217 | -3.975384 | [
0,
0,
0,
0
] | [
12.271247,
10.244762,
10.244923,
11.239068
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-863724",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.409594,
0.231204,
0.231204,
-0.052814
] | {
"partial_charges": [
0.242192,
0.065787,
0.065787,
-0.373765
],
"bond_order_sums": [
3.632515,
3.211205,
3.211205,
3.814808
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
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 14:57:40.163394+00:00",
"license": null
} | 3 | [
"Ag",
"Sn",
"Tb"
] | 3 | {
"Tb": 1,
"Ag": 1,
"Sn": 1
} | {
"Tb": 1,
"Ag": 1,
"Sn": 1
} | TbAgSn | ABC | Ag-Sn-Tb | 71.842057 | 8.910431 | 23.947352 | {
"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": [
[
3.4361697729,
0,
0
],
[
-1.0163053289,
7.8760502337,
0
],
[
-0.4076481244,
-2.1059749721,
2.6545790873
... | -85.822097 | [
[
-0.17900451,
-0.03263624,
0.0516773
],
[
0.147962,
0.08484349,
0.0559298
],
[
0.03104251,
-0.05220725,
-0.1076071
]
] | [
4.4197284,
1.95556665,
-13.23198817,
-16.61179452,
8.89345628,
-28.48845504
] | matpes-20240214_1217617_7 | 0 | r2SCAN | null | -3.538669 | [
0.1891514792,
0.1794973921,
0.1235658624
] | [
17.727031,
11.755455,
14.517515
] | [
6.23536,
0.009047,
0.040218
] | {
"original_mp_id": "mp-1217617",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 123,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.21836,
0.096369,
-0.314728
] | {
"partial_charges": [
0.658292,
-0.367266,
-0.291026
],
"bond_order_sums": [
2.984769,
2.983126,
3.41729
],
"spin_moments": [
6.310009,
-0.014481,
-0.010904
],
"dipoles": [
[
-0.004792,
-0.027376,
-0.011194
],
[
-0.004082,
-0.3... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:55.549481+00:00",
"license": null
} | 12 | [
"P",
"Re"
] | 2 | {
"Re": 8,
"P": 4
} | {
"Re": 2,
"P": 1
} | Re2P | AB2 | P-Re | 175.747032 | 15.245575 | 14.645586 | {
"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": [
[
2.7661076815,
0,
0
],
[
-1.2549709491,
4.571940747,
0
],
[
-0.738074993,
0.6051686988,
13.8969124791
... | -449.446482 | [
[
-0.9480496,
1.42127296,
1.32660749
],
[
0.24268329,
-0.02432567,
-0.67798627
],
[
0.32000503,
0.26281132,
-0.16670055
],
[
0.52112006,
-0.39028217,
1.16585623
],
[
-1.03004719,
-0.19641435,
-1.90661631
],
[
-0.16366957,
-0.218... | [
105.56587523,
-117.58891709,
-6.12841866,
-24.54159795,
22.51794137,
49.00948713
] | matpes-20240214_1637_2 | 0 | r2SCAN | null | -5.586014 | [
2.1630308143,
0.720522241,
0.4463878163,
1.3353303105,
2.1759507265,
0.4072495726,
0.4344564369,
0.5328558872,
2.1087093085,
0.7503649971,
1.926120022,
0.4988927794
] | [
12.965641,
12.798375,
12.689107,
12.936743,
12.815857,
12.749574,
12.74546,
12.783804,
5.345359,
5.39968,
5.292056,
5.478345
] | [
0.000006,
0.000011,
0.000096,
0.000031,
0.000055,
0.000078,
0.000181,
-0.000002,
-0.000015,
-0.000005,
-0.000008,
-0.000006
] | {
"original_mp_id": "mp-1637",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 161,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.21296,
0.175688,
0.394841,
0.096227,
0.232671,
0.264312,
0.328275,
0.275821,
-0.445748,
-0.652303,
-0.334291,
-0.548453
] | {
"partial_charges": [
-0.054968,
0.027359,
-0.039048,
-0.08497,
0.030028,
0.066567,
0.000198,
0.018956,
-0.001869,
-0.017598,
0.044607,
0.010738
],
"bond_order_sums": [
6.0452,
5.710662,
5.627839,
5.998162,
5.812229,
5.2835,
5.193731,
... |
{
"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 14:56:34.003653+00:00",
"license": null
} | 3 | [
"Cr",
"Ga",
"Te"
] | 3 | {
"Cr": 1,
"Ga": 1,
"Te": 1
} | {
"Cr": 1,
"Ga": 1,
"Te": 1
} | CrGaTe | ABC | Cr-Ga-Te | 63.20551 | 6.550127 | 21.068503 | {
"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": [
[
2.8545393227,
0,
0
],
[
1.3664310467,
3.3374971191,
0
],
[
-0.1607894742,
-1.1185348655,
6.6343443299
... | -50.992106 | [
[
-0.23408395,
0.5477222,
-0.16871828
],
[
-0.00074464,
-0.14361323,
-0.1965909
],
[
0.2348286,
-0.40410897,
0.36530918
]
] | [
139.36018485,
43.64864027,
7.88058731,
-0.12210852,
9.255366,
-4.89759938
] | matpes-20240214_631421_2 | 0 | r2SCAN | null | -2.546926 | [
0.619080578,
0.2434610776,
0.5932110316
] | [
11.418689,
13.138482,
6.442828
] | [
3.727804,
0.05205,
-0.061143
] | {
"original_mp_id": "mp-631421",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 105,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.3142,
-0.202123,
-0.112078
] | {
"partial_charges": [
0.224057,
-0.138016,
-0.086041
],
"bond_order_sums": [
3.291038,
2.86671,
3.664905
],
"spin_moments": [
3.767228,
0.06367,
-0.112188
],
"dipoles": [
[
-0.001494,
0.021101,
0.00258
],
[
0.001802,
-0.051894,... |
{
"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 14:56:34.601785+00:00",
"license": null
} | 5 | [
"Cs",
"Fe",
"P"
] | 3 | {
"Cs": 1,
"Fe": 2,
"P": 2
} | {
"Cs": 1,
"Fe": 2,
"P": 2
} | Cs(FeP)2 | AB2C2 | Cs-Fe-P | 99.470025 | 5.117387 | 19.894005 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.9006444753,
0,
0
],
[
0.3927656678,
2.8712684206,
0
],
[
-3.51803065,
1.4495776319,
2.9110385272
... | -70.674597 | [
[
0.35671619,
0.07805365,
-0.07370309
],
[
0.09346468,
1.11140586,
1.10291763
],
[
0.26860898,
0.27684622,
-0.08582228
],
[
-1.08255416,
-0.90121474,
-1.92733209
],
[
0.36376431,
-0.56509098,
0.98393983
]
] | [
14.40310237,
182.64962202,
57.17070754,
30.73234167,
29.38372935,
-8.09492678
] | matpes-20240214_1207125_14 | 0 | r2SCAN | null | -3.133616 | [
0.3725197417,
1.5685617395,
0.3951709471,
2.3871993009,
1.1915493603
] | [
8.29542,
13.825976,
13.723402,
5.567074,
5.58813
] | [
-0.02639,
1.606913,
2.081722,
-0.196432,
-0.203503
] | {
"original_mp_id": "mp-1207125",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 160,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.658475,
0.384325,
0.335302,
-0.688291,
-0.68981
] | {
"partial_charges": [
0.670173,
0.113047,
0.118149,
-0.4438,
-0.457568
],
"bond_order_sums": [
1.936168,
4.342976,
4.038829,
4.406832,
4.167194
],
"spin_moments": [
-0.03644,
1.589132,
2.051746,
-0.166081,
-0.176047
],
"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 14:56:07.528783+00:00",
"license": null
} | 2 | [
"Lu",
"P"
] | 2 | {
"Lu": 1,
"P": 1
} | {
"Lu": 1,
"P": 1
} | LuP | AB | Lu-P | 47.384695 | 7.216944 | 23.692347 | {
"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": [
[
3.9758456175,
0,
0
],
[
1.0531565303,
3.6023470279,
0
],
[
-2.152157443,
-0.7295754291,
3.3084382058
... | -50.022375 | [
[
-0.17636499,
-0.28862864,
-0.3517362
],
[
0.17636499,
0.28862864,
0.3517362
]
] | [
-10.00977138,
-55.1054998,
-17.24027913,
0.25985382,
24.47301059,
63.93297584
] | matpes-20240214_10192_35 | 0.3202 | r2SCAN | null | -5.343232 | [
0.487985098,
0.487985098
] | [
7.242689,
6.757311
] | [
0,
0
] | {
"original_mp_id": "mp-10192",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 81,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.772805,
-0.772805
] | {
"partial_charges": [
1.37059,
-1.37059
],
"bond_order_sums": [
2.939606,
3.164734
],
"spin_moments": [
0,
0
],
"dipoles": [
[
-0.015214,
0.015802,
0.016358
],
[
-0.00134,
-0.037887,
0.018758
]
],
"rsquared_moments": [
48... |
{
"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 14:57:06.129068+00:00",
"license": null
} | 9 | [
"Ce",
"F",
"S",
"Sr"
] | 4 | {
"Sr": 1,
"Ce": 2,
"S": 2,
"F": 4
} | {
"Sr": 1,
"Ce": 2,
"S": 2,
"F": 4
} | SrCe2(SF2)2 | AB2C2D4 | Ce-F-S-Sr | 197.003689 | 4.281713 | 21.889299 | {
"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": [
[
15.1191813021,
0,
0
],
[
-1.0705086409,
4.6646199441,
0
],
[
-5.682448454,
-0.6232049063,
2.7933787158
... | -131.126231 | [
[
1.96479262,
-0.18471396,
-0.1293386
],
[
-0.02003815,
0.83156221,
1.23283691
],
[
-1.10132097,
-0.24289263,
-0.45451693
],
[
-0.56708617,
0.1526985,
0.08804964
],
[
0.03751429,
-0.41629284,
-0.31404096
],
[
-0.34651462,
0.3159... | [
-33.07556261,
-24.37979526,
42.98596185,
68.81141998,
-55.656496,
-60.81945619
] | matpes-20240214_1218416_1 | 0.5257 | r2SCAN | null | -5.019965 | [
1.9776900061,
1.4872068058,
1.2159318847,
0.5938487141,
0.5228085454,
0.4728714921,
0.6688863357,
0.4545020788,
0.440717801
] | [
8.524088,
9.88288,
9.934721,
7.185439,
7.297469,
7.796118,
7.794398,
7.786392,
7.798495
] | [
0.0166,
0.98039,
1.093946,
-0.059034,
-0.024747,
-0.001056,
-0.000258,
-0.00138,
-0.004462
] | {
"original_mp_id": "mp-1218416",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"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 14:57:05.325402+00:00",
"license": null
} | 4 | [
"Pt",
"Tb",
"Yb"
] | 3 | {
"Tb": 1,
"Yb": 1,
"Pt": 2
} | {
"Tb": 1,
"Yb": 1,
"Pt": 2
} | TbYbPt2 | ABC2 | Pt-Tb-Yb | 83.566591 | 14.349402 | 20.891648 | {
"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,
3.470038,
3.470038
],
[
3.470038,
0,
3.470038
],
[
3.470038,
3.470038,
0
]
],
"pbc": [... | -181.994827 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-11.68084106,
-11.68084106,
-11.68084106,
0,
0,
0
] | mp-972424 | 0 | r2SCAN | -1.147169 | -5.389437 | [
0,
0,
0,
0
] | [
17.430183,
22.605724,
11.482028,
11.482067
] | [
6.002502,
0.025201,
-0.0042,
-0.004233
] | {
"original_mp_id": "mp-972424",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.151478,
0.043296,
-0.097387,
-0.097387
] | {
"partial_charges": [
1.404367,
1.219774,
-1.31207,
-1.31207
],
"bond_order_sums": [
2.867714,
2.575171,
3.572281,
3.572281
],
"spin_moments": [
6.042528,
0.015352,
-0.019305,
-0.019305
],
"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 14:57:23.606364+00:00",
"license": null
} | 36 | [
"Fe",
"Ge",
"O"
] | 3 | {
"Fe": 4,
"Ge": 8,
"O": 24
} | {
"Fe": 1,
"Ge": 2,
"O": 6
} | Fe(GeO3)2 | AB2C6 | Fe-Ge-O | 502.648629 | 3.926255 | 13.962462 | {
"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": [
[
5.4019626356,
0,
0
],
[
-0.8109286102,
5.0572196484,
0
],
[
2.2138407615,
-2.6836536414,
18.3992919107
... | -350.452536 | [
[
-1.00119851,
-1.23219982,
0.04811311
],
[
-0.09641274,
-1.39296253,
1.13436569
],
[
0.08027303,
1.5780428,
-1.94317309
],
[
0.53976747,
0.1063032,
-0.86216677
],
[
0.08018918,
-0.96632873,
0.2259886
],
[
-1.27996307,
2.2643996... | [
-76.58251136,
-36.4580324,
-82.76223492,
47.68610603,
30.66531572,
-49.14815774
] | matpes-20240214_1044639_1 | 0 | r2SCAN | null | -4.281593 | [
1.5884047734,
1.7990068219,
2.504512826,
1.0227320428,
0.9956366638,
3.2066946578,
1.2670288765,
2.4933163228,
2.2026366954,
1.1181003062,
3.3645407371,
1.9188027441,
0.9924617233,
0.8649853339,
0.523483195,
1.5265770716,
0.793469544,
1.8423683044,
0.9286750582,
1.7761082372,
... | [
12.289139,
12.291071,
12.255722,
12.459439,
11.603903,
11.560419,
11.609169,
11.62572,
11.75898,
11.612702,
11.611165,
11.575561,
7.166416,
5.975926,
7.178108,
7.237105,
7.235649,
7.18844,
7.018153,
7.136181,
7.123108,
7.095754,
7.127584,
7.219222,
7.211018,
7.17065... | [
4.057404,
4.058551,
3.989193,
3.888111,
0.016254,
0.004482,
0.011516,
0.009618,
-0.01043,
0.014262,
-0.003354,
-0.003527,
0.008129,
0.898406,
0.163572,
0.062023,
0.035547,
0.1152,
0.324557,
0.197479,
0.289466,
0.232655,
0.178374,
0.105781,
0.140241,
0.038446,
0.12... | {
"original_mp_id": "mp-1044639",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 697,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.93038,
0.940546,
0.921735,
0.857289,
0.606076,
0.682464,
0.689768,
0.61335,
0.666223,
0.642582,
0.540868,
0.679623,
-0.364332,
0.041658,
-0.441328,
-0.391356,
-0.402874,
-0.352608,
-0.485074,
-0.429826,
-0.391462,
-0.437534,
-0.380827,
-0.396916,
-0.403769,
-0.379... | {
"partial_charges": [
1.320724,
1.350255,
1.433703,
1.192693,
1.713059,
1.780822,
1.778104,
1.782467,
1.638897,
1.770188,
1.631413,
1.852103,
-0.847673,
0.081252,
-0.916616,
-0.930383,
-0.947678,
-0.796972,
-0.908897,
-0.852292,
-0.8... |
{
"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 14:56:20.635959+00:00",
"license": null
} | 4 | [
"B",
"Cr",
"V"
] | 3 | {
"V": 1,
"Cr": 1,
"B": 2
} | {
"V": 1,
"Cr": 1,
"B": 2
} | VCrB2 | ABC2 | B-Cr-V | 38.183409 | 5.41691 | 9.545852 | {
"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": [
[
5.0626246317,
0,
0
],
[
-2.7522735708,
2.5406868697,
0
],
[
-0.7552224106,
0.3117570112,
2.968573635
... | -43.923303 | [
[
0.05511951,
-0.21846712,
-0.67514646
],
[
-0.46031626,
0.75767586,
0.96908644
],
[
2.15614541,
-0.80572537,
-0.03272404
],
[
-1.75094866,
0.26651662,
-0.26121595
]
] | [
30.54010932,
-64.07268345,
-222.08112396,
128.41847766,
-33.66721733,
-460.18169157
] | matpes-20240214_1216398_8 | 0 | r2SCAN | null | -5.148482 | [
0.7117505078,
1.3134276898,
2.3020050529,
1.7902754233
] | [
9.916084,
11.363212,
3.820562,
3.900142
] | [
-0.00172,
0.015273,
-0.000294,
-0.000283
] | {
"original_mp_id": "mp-1216398",
"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"
} | [
1.061828,
0.831719,
-0.934023,
-0.959524
] | {
"partial_charges": [
0.900703,
0.624394,
-0.765549,
-0.759547
],
"bond_order_sums": [
3.805305,
4.01948,
4.481364,
4.43292
],
"spin_moments": [
-0.001889,
0.015081,
-0.000067,
-0.000149
],
"dipoles": [
[
-0.069217,
0.116163,
-0.012832... |
{
"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 14:56:13.052791+00:00",
"license": null
} | 2 | [
"N"
] | 1 | {
"N": 2
} | {
"N": 2
} | N2 | A | N | 10.369923 | 4.485795 | 5.184961 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.2713199827,
0,
0
],
[
-1.0711755269,
5.4712659657,
0
],
[
-1.2748508912,
1.9684473845,
0.8344674065
... | -11.964938 | [
[
4.44259814,
0.76424132,
4.93633917
],
[
-4.44259814,
-0.76424132,
-4.93633917
]
] | [
-27.11085177,
2286.91203927,
1779.45543163,
148.48257867,
502.17690937,
162.6095274
] | matpes-20240214_1061298_771 | 0 | r2SCAN | null | -1.555243 | [
6.6849223952,
6.6849223952
] | [
4.993922,
5.006078
] | [
-0.000008,
-0.000008
] | {
"original_mp_id": "mp-1061298",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 842,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000102,
-0.000102
] | {
"partial_charges": [
0.000867,
-0.000867
],
"bond_order_sums": [
4.087799,
4.089111
],
"spin_moments": [
-0.000008,
-0.000008
],
"dipoles": [
[
0.006509,
-0.030385,
-0.1425
],
[
-0.006968,
0.030028,
0.142358
]
],
"rsquared_m... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.