nsites int64 1 122 | elements listlengths 1 7 | nelements int64 1 7 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 19 | formula_anonymous stringclasses 988
values | chemsys stringlengths 1 19 | volume float64 4.66 9.61k | density float64 1 30 | density_atomic float64 3.7 330 | symmetry dict | structure dict | energy float64 -992.15 13.7 | forces listlengths 1 122 | stress listlengths 9 9 | matpes_id stringlengths 38 38 | bandgap null | functional stringclasses 1
value | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces listlengths 1 122 | bader_charges null | bader_magmoms null | cm5_partial_charges listlengths 1 122 | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10 | [
"Bi",
"Cd",
"Na"
] | 3 | {
"Na": 4,
"Cd": 2,
"Bi": 4
} | {
"Na": 2,
"Cd": 1,
"Bi": 2
} | Na2CdBi2 | AB2C2 | Bi-Cd-Na | 317.624703 | 6.026319 | 31.76247 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.13205534,
0,
0
],
[
0,
9.38522334,
0
],
[
-2.56602767,
0,
6.59444619
]
],
"pbc": [
... | -23.88747 | [
[
-0.18965536,
0.05584647,
-0.25982371
],
[
-0.82400718,
0.17089196,
0.02934626
],
[
-0.78926596,
-0.02052322,
0.24621432
],
[
-0.10215797,
0.12373458,
0.04675149
],
[
0.300537,
-0.44729537,
-0.22620717
],
[
0.10169592,
-0.24942... | [
-1.422634652,
-0.404917401,
-0.112295788,
-0.404917337,
-1.506299665,
0.277469563,
-0.112295715,
0.277469689,
-0.35990096
] | matpes-custom_67510f51969bff2ecc0018c9 | null | PBE | null | null | [
0.3264909556,
0.8420529067,
0.8270329193,
0.1671292881,
0.5844358991,
0.2976549312,
0.7732886593,
0.4333349133,
0.7142695744,
0.3249189472
] | null | null | [
0.215161,
0.290164,
0.277183,
0.22862,
0.162438,
0.150842,
-0.275065,
-0.37076,
-0.350471,
-0.328113
] | {
"partial_charges": [
0.640041,
0.680961,
0.67987,
0.645754,
0.033626,
0.01586,
-0.615433,
-0.742321,
-0.65593,
-0.682427
],
"bond_order_sums": [
0.715741,
0.826464,
0.77244,
0.724889,
2.970447,
2.927003,
2.997127,
3.025501,
3.164609,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Ga",
"La",
"Pm"
] | 3 | {
"La": 2,
"Pm": 3,
"Ga": 3
} | {
"La": 2,
"Pm": 3,
"Ga": 3
} | La2(PmGa)3 | A2B3C3 | Ga-La-Pm | 222.509578 | 6.880529 | 27.813697 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.75922623,
0,
0
],
[
0,
5.22729596,
0
],
[
-1.87961311,
-2.61364798,
11.32330374
]
],
"p... | -35.087432 | [
[
-0.26618419,
0.22406807,
0.18429102
],
[
0.08736148,
-0.38747701,
1.15767283
],
[
-0.67587652,
0.68554906,
-0.73204501
],
[
-0.12318304,
-0.07196253,
0.48133178
],
[
-0.00639327,
0.43040176,
-0.34871497
],
[
0.79588651,
-0.739... | [
-0.851213512,
0.618082228,
0.216078519,
0.618082422,
-1.602585041,
-0.423679568,
0.21607856,
-0.423679607,
0.194655541
] | matpes-custom_67510f51969bff2ecc0018ca | null | PBE | null | null | [
0.3937304955,
1.2239186422,
1.2094116258,
0.5020288333,
0.5539753417,
1.0868175616,
0.5552264552,
0.4863579974
] | null | null | [
0.066254,
0.02575,
0.400984,
0.350155,
0.460341,
-0.542966,
-0.374335,
-0.386185
] | {
"partial_charges": [
0.137348,
0.086868,
0.693213,
0.729462,
1.001595,
-0.889236,
-0.853094,
-0.906156
],
"bond_order_sums": [
3.77414,
3.525732,
3.125726,
2.747058,
2.867128,
3.381856,
2.901227,
2.93951
],
"spin_moments": [
0.001637,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Hg",
"Sr",
"Tm"
] | 3 | {
"Sr": 1,
"Tm": 1,
"Hg": 6
} | {
"Sr": 1,
"Tm": 1,
"Hg": 6
} | SrTmHg6 | ABC6 | Hg-Sr-Tm | 248.848302 | 9.743058 | 31.106038 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.99217616,
-4.40943557,
-2.04800089
],
[
3.99217616,
4.40943557,
-2.04800089
],
[
3.00714227,
0,
5.525... | -8.279666 | [
[
-0.12009596,
-0.14993911,
-0.12102129
],
[
-1.64028158,
0.49793789,
-0.49915287
],
[
0.95195545,
-0.75901235,
0.61295114
],
[
0.40486178,
0.10749784,
-0.28770452
],
[
-0.09575045,
0.02291503,
-0.04570685
],
[
-0.05452648,
-0.0... | [
-0.837182185,
0.360208964,
-0.303321881,
0.360208642,
-0.193383368,
0.209918297,
-0.303321856,
0.209918419,
-0.258436223
] | matpes-custom_67510f51969bff2ecc0018cb | null | PBE | null | null | [
0.2270482965,
1.7853905432,
1.3630950173,
0.5081758921,
0.1085465956,
0.1708958449,
0.1928404091,
0.5459814072
] | null | null | [
-0.060531,
0.219966,
-0.039061,
-0.030692,
-0.022712,
-0.024719,
-0.012792,
-0.029459
] | {
"partial_charges": [
1.086981,
1.02752,
-0.386223,
-0.356639,
-0.36575,
-0.336155,
-0.312705,
-0.357029
],
"bond_order_sums": [
1.74541,
2.866062,
2.816538,
2.700837,
2.499385,
2.626452,
2.452989,
2.545594
],
"spin_moments": [
-0.000527,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Hg",
"P",
"S",
"Tl"
] | 4 | {
"Tl": 1,
"Hg": 1,
"P": 1,
"S": 2
} | {
"Tl": 1,
"Hg": 1,
"P": 1,
"S": 2
} | TlHgPS2 | ABCD2 | Hg-P-S-Tl | 135.794868 | 6.115087 | 27.158974 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.17400183,
0,
0
],
[
0,
5.17400183,
0
],
[
0,
0,
5.07259514
]
],
"pbc": [
true,
... | -12.4147 | [
[
0.05141512,
-0.00490926,
-0.00548831
],
[
0.46877647,
0.20978424,
0.98154781
],
[
0.27437412,
0.1249432,
-0.97698413
],
[
-0.30958332,
-0.38653477,
0.07206053
],
[
-0.48498239,
0.0567166,
-0.0711359
]
] | [
-1.006597925,
-0.070176728,
0.271867213,
-0.070176625,
-0.479433234,
0.157294592,
0.271867468,
0.157294699,
-0.101034744
] | matpes-custom_67510f51969bff2ecc0018cc | null | PBE | null | null | [
0.0519397434,
1.107789199,
1.0224431286,
0.5004434837,
0.4934420002
] | null | null | [
0.194924,
0.495372,
-0.107046,
-0.288172,
-0.295078
] | {
"partial_charges": [
0.529816,
0.602367,
-0.123634,
-0.5011,
-0.50745
],
"bond_order_sums": [
1.325117,
3.747308,
2.288425,
2.095876,
2.114192
],
"spin_moments": [
0.074811,
0.074155,
1.164785,
0.245066,
0.220682
],
"dipoles": [
[
0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Mg",
"Rh",
"Ti"
] | 3 | {
"Mg": 16,
"Ti": 16,
"Rh": 24
} | {
"Mg": 2,
"Ti": 2,
"Rh": 3
} | Mg2Ti2Rh3 | A2B2C3 | Mg-Rh-Ti | 946.454757 | 6.359097 | 16.900978 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.45593678,
-0.0176321,
-2.35849466
],
[
-4.56872416,
7.50201612,
0.00811924
],
[
-0.34729842,
-0.18436922,
... | -342.44972 | [
[
-0.84215164,
0.95346649,
-0.07953818
],
[
0.13281822,
-0.1285339,
-1.82526351
],
[
2.20469504,
0.35226016,
0.17457641
],
[
-0.20643695,
-0.08806708,
-0.3781638
],
[
-0.05559582,
-0.0810624,
0.80611536
],
[
0.35376171,
1.498992... | [
-4.677538205,
0.371325369,
-1.091072419,
0.37132509,
-7.729348595,
0.778850658,
-1.09107279,
0.778851203,
-5.981217098
] | matpes-custom_67510f51969bff2ecc0018cd | null | PBE | null | null | [
1.2746152574,
1.8345976463,
2.2394741264,
0.4397497977,
0.8120861909,
2.1015843865,
1.0718436783,
1.4091030744,
2.0052103719,
2.4679006449,
1.6488100369,
1.8676725177,
2.0383983084,
2.4168167319,
1.3954646869,
1.3154568952,
0.8843283659,
1.371458274,
1.7761011963,
1.7616117184,... | null | null | [
0.043328,
0.014012,
0.041415,
0.077292,
0.019397,
0.042089,
0.033456,
0.032724,
0.031778,
0.040366,
0.037167,
0.025592,
0.041512,
0.040564,
0.058547,
0.048071,
0.229981,
0.242285,
0.241494,
0.21963,
0.251517,
0.244039,
0.267614,
0.254882,
0.240227,
0.241639,
0.247... | {
"partial_charges": [
0.650235,
0.809141,
0.650609,
0.706871,
0.790115,
0.708944,
0.696644,
0.790132,
0.687727,
0.769575,
0.763631,
0.707957,
0.568488,
0.613425,
0.655682,
0.712891,
1.08285,
1.002273,
1.033343,
1.089909,
0.955761,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"Hg",
"In",
"Sb"
] | 3 | {
"In": 5,
"Hg": 8,
"Sb": 1
} | {
"In": 5,
"Hg": 8,
"Sb": 1
} | In5Hg8Sb | AB5C8 | Hg-In-Sb | 383.981422 | 9.948883 | 27.427244 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4686069,
2e-8,
-2.66932971
],
[
-3.67852632,
6.5156619,
-2.6305888
],
[
-0.11155526,
-9e-8,
7.9305077... | -17.278515 | [
[
0.42224136,
-0.36255089,
0.20378252
],
[
0.11031023,
0.3156764,
-0.44818867
],
[
0.0714736,
0.00315848,
0.12209274
],
[
-0.47547371,
-0.33755146,
-0.07891744
],
[
-0.6399236,
-0.23239754,
0.75872298
],
[
-0.38583028,
0.4077384... | [
-1.612149075,
-0.073045172,
0.352085069,
-0.073045379,
-1.467491662,
0.252112719,
0.352085017,
0.252112575,
-1.572915774
] | matpes-custom_67510f51969bff2ecc0018ce | null | PBE | null | null | [
0.5926704222,
0.5591896103,
0.1415100302,
0.5884251859,
1.0193975627,
0.5887006531,
0.6187963777,
0.3381497791,
0.8708610511,
0.3043551889,
0.5850253535,
0.4103213803,
0.2321976362,
0.2425971287
] | null | null | [
-0.119462,
-0.105629,
-0.087882,
-0.130672,
-0.123384,
0.086686,
0.090692,
0.099117,
0.119751,
0.093178,
0.099486,
0.079236,
0.100137,
-0.201253
] | {
"partial_charges": [
0.230452,
0.209668,
0.209404,
0.219175,
0.206242,
-0.14037,
-0.14966,
-0.131198,
-0.132646,
-0.116896,
-0.12792,
-0.140517,
-0.13405,
-0.001683
],
"bond_order_sums": [
2.696354,
2.572972,
2.421131,
2.769212,
2.66319... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ca",
"Pm",
"Pr"
] | 3 | {
"Ca": 12,
"Pm": 24,
"Pr": 24
} | {
"Ca": 1,
"Pm": 2,
"Pr": 2
} | Ca(PmPr)2 | AB2C2 | Ca-Pm-Pr | 2,182.943736 | 5.585519 | 36.382396 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.71230264,
-4e-8,
1.82083984
],
[
5.43260733,
9.60421611,
1.36562985
],
[
-0.04390419,
-0.02560724,
1... | -231.653754 | [
[
1.22106751,
0.11485187,
-0.25041586
],
[
-0.91222237,
-0.30427412,
0.80885299
],
[
0.79319623,
-1.07465767,
1.64782087
],
[
-0.01539908,
-0.41528811,
0.24930026
],
[
0.5125095,
-0.88260043,
-0.09015927
],
[
0.58125449,
0.57114... | [
-1.13649355,
0.098009389,
0.067642142,
0.098009343,
-0.982858503,
0.179859076,
0.067642233,
0.179859195,
-1.739557989
] | matpes-custom_67510f51969bff2ecc0018cf | null | PBE | null | null | [
1.2517607275,
1.2565729393,
2.1211701927,
0.4846152759,
1.0245868439,
0.8788284383,
1.1119848075,
1.0077253516,
1.1908119096,
0.7610477586,
0.6914051387,
1.893289027,
0.5533771636,
2.7568745967,
1.4027075423,
0.929419178,
2.5498485195,
2.3979464509,
1.4281053417,
1.5209989492,
... | null | null | [
0.042265,
-0.001205,
-0.061884,
0.054983,
-0.0144,
0.034485,
0.024603,
0.013407,
0.038817,
-0.011809,
0.010502,
-0.003796,
0.033861,
-0.063913,
0.029333,
0.038555,
-0.052289,
0.034158,
0.06283,
-0.04011,
-0.059971,
-0.022265,
0.037117,
-0.046689,
0.045397,
0.034953,... | {
"partial_charges": [
0.154126,
0.128128,
0.181521,
0.142811,
0.16,
0.131153,
0.173327,
0.140834,
0.155934,
0.154915,
0.137528,
0.159142,
0.006781,
-0.017097,
0.03395,
0.019008,
-0.000186,
0.077186,
0.030751,
-0.007109,
-0.008844,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cd",
"Sc",
"W"
] | 3 | {
"Sc": 1,
"Cd": 4,
"W": 1
} | {
"Sc": 1,
"Cd": 4,
"W": 1
} | ScCd4W | ABC4 | Cd-Sc-W | 122.096249 | 9.22695 | 20.349375 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.93753211,
3.93753211
],
[
3.93753211,
0,
3.93753211
],
[
3.93753211,
3.93753211,
0
]
],
... | -19.299408 | [
[
-1.0600407,
-0.46508671,
-0.32329176
],
[
0.79240414,
0.59337123,
-0.09470738
],
[
-0.22624425,
-0.17422617,
1.10382029
],
[
0.92169438,
0.77145863,
0.12161456
],
[
-0.46765252,
-0.33516774,
-0.87104474
],
[
0.03983894,
-0.390... | [
-2.551358415,
0.700972725,
0.30180551,
0.70097233,
-1.69091383,
1.565425376,
0.301804089,
1.565422801,
-1.835192546
] | matpes-custom_67510f51969bff2ecc0018d0 | null | PBE | null | null | [
1.2018774877,
0.9944663018,
1.1401580818,
1.2080807296,
1.0439134219,
0.3974994092
] | null | null | [
-0.085942,
0.017944,
0.014855,
0.008487,
0.019111,
0.025545
] | {
"partial_charges": [
0.739675,
-0.057772,
-0.065059,
-0.075489,
-0.044386,
-0.496968
],
"bond_order_sums": [
2.370182,
3.56285,
3.595425,
3.645574,
3.531912,
3.876014
],
"spin_moments": [
0.097623,
0.011539,
0.007959,
0.009057,
0.009369,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
9 | [
"Ac",
"In",
"Ru",
"Tl"
] | 4 | {
"Ac": 3,
"Tl": 2,
"In": 3,
"Ru": 1
} | {
"Ac": 3,
"Tl": 2,
"In": 3,
"Ru": 1
} | Ac3Tl2In3Ru | AB2C3D3 | Ac-In-Ru-Tl | 264.815714 | 9.62711 | 29.423968 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.91423182,
0,
0
],
[
0,
7.88821502,
0
],
[
0,
-3.94410751,
6.8313946
]
],
"pbc": [
... | -36.675638 | [
[
0.33956587,
-0.14566131,
0.2246141
],
[
-0.12250981,
0.11807026,
-0.19695932
],
[
0.75757155,
-0.12493861,
0.16701463
],
[
-0.3225267,
0.10086615,
0.03143289
],
[
-0.25326777,
-0.26450392,
0.03450706
],
[
-0.42732753,
0.007918... | [
-0.888064104,
-0.346211482,
-0.297008709,
-0.346211832,
-0.287597863,
0.10758848,
-0.297008695,
0.107588348,
-0.342151517
] | matpes-custom_67510f51969bff2ecc0018d1 | null | PBE | null | null | [
0.4324045458,
0.260273344,
0.7857596301,
0.3393898628,
0.3678282537,
0.4361784824,
0.4833266709,
0.4064926962,
0.3666144965
] | null | null | [
0.300924,
0.310112,
0.301254,
-0.230534,
-0.212678,
-0.142286,
-0.132148,
-0.127351,
-0.067294
] | {
"partial_charges": [
0.937391,
0.915564,
0.928157,
-0.7946,
-0.773521,
-0.080541,
-0.101645,
-0.071127,
-0.959678
],
"bond_order_sums": [
3.214363,
3.072177,
3.142359,
3.367558,
3.330365,
3.221565,
3.113206,
3.158978,
4.418157
],
"spin_... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"As",
"Ca",
"Ho",
"Zr"
] | 4 | {
"Ca": 24,
"Ho": 8,
"Zr": 16,
"As": 48
} | {
"Ca": 3,
"Ho": 1,
"Zr": 2,
"As": 6
} | Ca3Ho(ZrAs3)2 | AB2C3D6 | As-Ca-Ho-Zr | 2,312.945628 | 5.267569 | 24.093184 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.9533129,
-0.0066759,
-0.00462268
],
[
-6.97904274,
12.08254724,
-0.00462268
],
[
-2.33100248,
-4.03610492,
... | -538.281686 | [
[
-0.27464044,
-1.29417907,
-0.06199289
],
[
-0.97304856,
0.90605167,
0.23255948
],
[
-0.46459995,
-0.03175672,
0.07277621
],
[
-1.57661246,
0.51120567,
-1.15564842
],
[
0.53491513,
0.66192111,
-0.64293961
],
[
0.50218882,
0.538... | [
-2.533017237,
0.056192088,
-0.242343185,
0.056192174,
-2.385800355,
-0.268445714,
-0.242343748,
-0.268445316,
-2.163535604
] | matpes-custom_67510f51969bff2ecc0018d2 | null | PBE | null | null | [
1.3244508126,
1.3497544371,
0.4713363762,
2.0205349185,
1.0666044695,
0.7778040102,
1.382205176,
1.3816366886,
1.640582033,
1.1553480273,
0.6458829329,
1.4822725434,
1.8688308278,
1.4211107639,
0.5655608062,
1.0910622504,
1.5683199765,
0.987559629,
0.8064087715,
1.9516430206,
... | null | null | [
0.401399,
0.370743,
0.429855,
0.452656,
0.406054,
0.383496,
0.388624,
0.392514,
0.423267,
0.344174,
0.34326,
0.418873,
0.417625,
0.369236,
0.316323,
0.401656,
0.351444,
0.353052,
0.393543,
0.394124,
0.378926,
0.371732,
0.399656,
0.366435,
0.702403,
0.819144,
0.782... | {
"partial_charges": [
1.207936,
1.183346,
1.269897,
1.185874,
1.238945,
1.221682,
1.193952,
1.164837,
1.232771,
1.106205,
1.131853,
1.216417,
1.231572,
1.196602,
1.105304,
1.268006,
1.132857,
1.123634,
1.202561,
1.193059,
1.165632,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Br",
"Hg",
"Li",
"N"
] | 4 | {
"Li": 12,
"Hg": 24,
"Br": 12,
"N": 12
} | {
"Li": 1,
"Hg": 2,
"Br": 1,
"N": 1
} | LiHg2BrN | ABCD2 | Br-Hg-Li-N | 1,247.207429 | 8.020894 | 20.78679 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.01168621,
0,
0
],
[
0,
9.52903984,
0
],
[
0,
0,
9.34112414
]
],
"pbc": [
true,
... | -137.569622 | [
[
-0.80138978,
-1.16672433,
0.05219424
],
[
-0.81907959,
0.23847338,
-0.03025814
],
[
0.00455028,
-0.073695,
0.03297668
],
[
-0.88879584,
0.61695629,
-0.18065725
],
[
0.03889631,
0.08444076,
0.26345968
],
[
0.01168751,
0.1820998... | [
-3.483581806,
0.028650684,
-0.038948061,
0.028650549,
-2.788016917,
-0.022420185,
-0.038948218,
-0.022420068,
0.36794507
] | matpes-custom_67510f51969bff2ecc0018d3 | null | PBE | null | null | [
1.4164023017,
0.8536254933,
0.0808648224,
1.0969184796,
0.2793817601,
0.1838445501,
1.4972578574,
0.492320049,
0.2547501648,
1.7652978682,
0.1372004826,
0.2742350972,
0.2597232609,
1.3676357607,
2.1828175085,
0.4840497225,
0.5854009915,
0.965298508,
0.4764469515,
0.9929426216,
... | null | null | [
0.231711,
0.129677,
0.202334,
0.17411,
0.146074,
0.154536,
0.282264,
0.212407,
0.179951,
0.286569,
0.162936,
0.186446,
0.315214,
0.303301,
0.381704,
0.228226,
0.386663,
0.419213,
0.326963,
0.203886,
0.368496,
0.335213,
0.287248,
0.351573,
0.307462,
0.206762,
0.350... | {
"partial_charges": [
0.780847,
0.749038,
0.780004,
0.772944,
0.792266,
0.769684,
0.786278,
0.785228,
0.782713,
0.806708,
0.783529,
0.780319,
0.376018,
0.272836,
0.461644,
0.061306,
0.435745,
0.372094,
0.326562,
0.008432,
0.437702,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Al",
"Br",
"Zn"
] | 3 | {
"Al": 18,
"Zn": 18,
"Br": 18
} | {
"Al": 1,
"Zn": 1,
"Br": 1
} | AlZnBr | ABC | Al-Br-Zn | 1,880.430325 | 2.738646 | 34.822784 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.85943949,
0,
0
],
[
7.92971976,
13.73467749,
0
],
[
5.28647984,
3.05215056,
8.63278542
]
]... | -94.208389 | [
[
0.9099605,
0.9596394,
-0.29507478
],
[
-0.73576508,
-2.52536712,
-2.11282548
],
[
0.00403188,
-0.13214057,
-0.05468816
],
[
0.34638034,
0.38585351,
0.06099041
],
[
-1.025472,
-0.78732781,
0.59029111
],
[
0.01148955,
0.36204025... | [
-1.453556938,
0.435489091,
1.061370758,
0.435488913,
-1.808828476,
-0.398153808,
1.061370612,
-0.398153448,
-1.513778807
] | matpes-custom_67510f51969bff2ecc0018d4 | null | PBE | null | null | [
1.3549926256,
3.3738495599,
0.1430670512,
0.5220939582,
1.4212394231,
0.4856575853,
0.4884756544,
0.3359997982,
0.1473595779,
1.9337303106,
0.1271944536,
1.3001559831,
2.2388604278,
1.9522210293,
0.1604864442,
0.2005024624,
0.8702934958,
1.0624461974,
0.9009904954,
1.4054496213... | null | null | [
-0.221505,
-0.167865,
0.095395,
0.054905,
-0.114029,
0.039404,
0.072394,
0.066375,
0.033785,
0.001919,
0.102679,
-0.070151,
-0.130718,
-0.039619,
0.147954,
0.071228,
-0.058008,
0.002976,
0.11589,
0.238283,
0.296033,
0.195231,
0.122548,
0.089102,
0.247833,
0.141767,
... | {
"partial_charges": [
0.124452,
0.272068,
0.397932,
0.240951,
0.230172,
0.408824,
0.293634,
0.320295,
0.285121,
0.299348,
0.341297,
0.251434,
0.180508,
0.202624,
0.434254,
0.362083,
0.225905,
0.332088,
0.04306,
0.039274,
0.119028,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ba",
"I",
"Ir"
] | 3 | {
"Ba": 24,
"Ir": 24,
"I": 24
} | {
"Ba": 1,
"Ir": 1,
"I": 1
} | BaIrI | ABC | Ba-I-Ir | 2,805.834071 | 6.48321 | 38.969918 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.88360636,
0.0518147,
0.00129468
],
[
7.58619726,
17.70752116,
0.02233994
],
[
-4.57567023,
1.94560446,
... | -340.897341 | [
[
-0.13901291,
-0.22825566,
-0.06663698
],
[
0.105961,
-0.12763947,
-0.0111843
],
[
-0.19578057,
0.10159353,
0.08892991
],
[
0.05461273,
-0.12903471,
-0.1591613
],
[
-0.13960839,
0.06662905,
-0.18270089
],
[
-0.39113039,
-0.1151... | [
0.044539081,
-0.17101016,
-0.162184191,
-0.171010443,
0.120310252,
0.101650738,
-0.162184015,
0.10165087,
-0.063259541
] | matpes-custom_67510f51969bff2ecc0018d5 | null | PBE | null | null | [
0.2754373297,
0.1662668229,
0.2378230557,
0.2120491124,
0.2393941271,
0.4079509626,
0.4054150332,
0.1665220093,
0.3532305523,
0.3964556178,
0.1946684385,
0.4800151272,
0.2784193032,
0.2455265711,
0.2140597858,
0.1452796037,
0.2073426227,
0.3107002326,
0.1022433945,
0.3450019668... | null | null | [
0.184207,
0.215916,
0.195654,
0.207134,
0.198888,
0.215474,
0.196821,
0.213042,
0.184598,
0.218866,
0.19668,
0.222737,
0.195817,
0.220366,
0.198321,
0.212234,
0.1843,
0.206352,
0.202423,
0.205285,
0.198491,
0.211883,
0.1961,
0.210969,
-0.08916,
-0.120509,
-0.07790... | {
"partial_charges": [
1.109494,
1.070615,
1.11527,
1.076633,
1.116078,
1.075886,
1.11374,
1.062217,
1.110694,
1.081281,
1.112388,
1.082984,
1.106944,
1.066637,
1.119985,
1.079302,
1.10537,
1.069162,
1.109653,
1.076591,
1.11503,
1... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ag",
"Nd",
"Sn"
] | 3 | {
"Nd": 12,
"Ag": 24,
"Sn": 24
} | {
"Nd": 1,
"Ag": 2,
"Sn": 2
} | Nd(AgSn)2 | AB2C2 | Ag-Nd-Sn | 1,477.155994 | 8.058757 | 24.619267 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.17709456,
0,
0
],
[
0,
13.74589227,
0.7333593
],
[
0,
-0.63321791,
11.67598314
]
],
"pb... | -223.841735 | [
[
-1.35084001,
-0.70887845,
0.83905006
],
[
0.06276394,
0.9146992,
-0.35841038
],
[
-2.00622003,
2.49084887,
0.04128227
],
[
-1.31855109,
-1.58654197,
0.65555142
],
[
0.70154683,
-0.59058345,
-0.53478406
],
[
0.92602719,
0.71348... | [
-4.892859262,
0.380969665,
-0.199103104,
0.380969853,
-4.016014867,
1.003536994,
-0.199103232,
1.003536706,
-4.755513501
] | matpes-custom_67510f51969bff2ecc0018d6 | null | PBE | null | null | [
1.7410578373,
0.9844145159,
3.1985858012,
2.1645877353,
1.0615793691,
1.1710032914,
2.4978181829,
0.7301973609,
1.6691810561,
0.9049116803,
0.9566863363,
1.119150743,
0.6146286647,
1.0886847644,
1.0458894594,
1.4399848984,
0.8424717361,
1.320355648,
1.1890652725,
1.0127652331,
... | null | null | [
0.375213,
0.351117,
0.420259,
0.299508,
0.340829,
0.322217,
0.296831,
0.393594,
0.294529,
0.345972,
0.314373,
0.309003,
0.180024,
0.264599,
0.248688,
0.131879,
0.257626,
0.350552,
0.168945,
0.255499,
0.183102,
0.285824,
0.222888,
0.244957,
0.177593,
0.223757,
0.18... | {
"partial_charges": [
0.946744,
1.03953,
0.963834,
0.975316,
0.979485,
1.008384,
0.994758,
0.960406,
1.011708,
0.903914,
0.944062,
1.013162,
-0.332529,
-0.127618,
0.042532,
-0.138717,
-0.328442,
-0.167553,
-0.124291,
0.000784,
-0.367... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"K",
"Li",
"Y"
] | 3 | {
"K": 1,
"Li": 1,
"Y": 1
} | {
"K": 1,
"Li": 1,
"Y": 1
} | KLiY | ABC | K-Li-Y | 109.553271 | 2.045413 | 36.517757 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.65751893,
0,
0
],
[
-1.82875946,
3.16750431,
0
],
[
0,
0,
9.45630678
]
],
"pbc": [
... | -8.379826 | [
[
0.03697507,
-0.03574784,
0.13227636
],
[
-0.06101495,
0.01841129,
0.25497033
],
[
0.02403987,
0.01733655,
-0.38724669
]
] | [
0.087140516,
-0.204521004,
-0.08023794,
-0.204521035,
-0.115679916,
0.051214403,
-0.080237876,
0.051214383,
-0.167395285
] | matpes-custom_67510f51969bff2ecc0018d7 | null | PBE | null | null | [
0.1419228638,
0.2628148948,
0.3883792866
] | null | null | [
0.112651,
-0.040899,
-0.071752
] | {
"partial_charges": [
0.114868,
0.022908,
-0.137776
],
"bond_order_sums": [
1.209056,
1.006827,
2.850447
],
"spin_moments": [
0.027487,
0.009467,
0.463436
],
"dipoles": [
[
-0.021193,
0.018848,
-0.043466
],
[
0.020231,
-0.00809... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"B",
"Hf",
"In",
"Ti"
] | 4 | {
"Hf": 1,
"Ti": 1,
"In": 1,
"B": 2
} | {
"Hf": 1,
"Ti": 1,
"In": 1,
"B": 2
} | HfTiInB2 | ABCD2 | B-Hf-In-Ti | 100.518681 | 5.9933 | 20.103736 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.35254597,
0,
0
],
[
0,
5.30591207,
0
],
[
0,
0,
4.35254597
]
],
"pbc": [
true,
... | -28.378273 | [
[
-0.88607351,
2.05806343,
-1.91715705
],
[
-0.48928196,
0.43561838,
-0.84760082
],
[
-0.04524225,
-2.05516073,
-0.04070106
],
[
2.28575604,
-0.12465037,
0.85364536
],
[
-0.86515831,
-0.31387071,
1.95181357
]
] | [
11.725394481,
0.097279377,
-6.074381746,
0.097280254,
-3.973485696,
-0.100797023,
-6.074376656,
-0.100802106,
6.0178249
] | matpes-custom_67510f51969bff2ecc0018d8 | null | PBE | null | null | [
2.9489392163,
1.0712550394,
2.0560615418,
2.4431391262,
2.1579133291
] | null | null | [
0.881894,
0.597146,
-0.343472,
-0.591824,
-0.543745
] | {
"partial_charges": [
1.013961,
0.92922,
-0.635585,
-0.661623,
-0.645973
],
"bond_order_sums": [
4.776097,
2.153794,
3.6713,
3.303167,
3.226853
],
"spin_moments": [
0.000642,
-0.007643,
-0.000285,
0.000205,
-0.000074
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Cu",
"Ho",
"Sb"
] | 3 | {
"Ho": 8,
"Cu": 2,
"Sb": 2
} | {
"Ho": 4,
"Cu": 1,
"Sb": 1
} | Ho4CuSb | ABC4 | Cu-Ho-Sb | 354.631572 | 7.91357 | 29.552631 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.99350124,
0,
-0.12118335
],
[
0,
7.13605481,
0
],
[
-0.22852971,
0,
7.10994951
]
],
"pb... | -54.327113 | [
[
-0.18858854,
0.3942227,
-0.60764567
],
[
0.43204577,
-0.92392437,
-0.36566963
],
[
0.09898345,
-0.09052993,
0.07016259
],
[
0.51936107,
0.25154379,
-0.27640787
],
[
-0.30374752,
0.47378599,
-0.68465933
],
[
-0.18808039,
0.2847... | [
-0.108176785,
0.146942748,
0.205217954,
0.146943591,
-1.054314895,
-0.631575028,
0.205218276,
-0.63157496,
-0.051901185
] | matpes-custom_67510f51969bff2ecc0018d9 | null | PBE | null | null | [
0.7484720669,
1.0835192971,
0.1513809124,
0.6398527252,
0.8862810606,
0.42418587,
0.2387380671,
0.3997706346,
0.5921812814,
0.9247476093,
1.0721047729,
1.373132624
] | null | null | [
0.218408,
0.293566,
0.184818,
0.190923,
0.296234,
0.26112,
0.193354,
0.195932,
-0.203868,
-0.214172,
-0.685581,
-0.730734
] | {
"partial_charges": [
0.700292,
0.806989,
0.617213,
0.750892,
0.761654,
0.707438,
0.702113,
0.565878,
-1.340172,
-1.366564,
-1.448019,
-1.457715
],
"bond_order_sums": [
3.400693,
3.521776,
3.109812,
3.378696,
3.412352,
3.236155,
3.274071... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Ge",
"Th",
"Y"
] | 3 | {
"Y": 1,
"Th": 1,
"Ge": 1
} | {
"Y": 1,
"Th": 1,
"Ge": 1
} | YThGe | ABC | Ge-Th-Y | 83.813505 | 7.797806 | 27.937835 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.11206206,
0,
0
],
[
0,
4.85134158,
0
],
[
0,
-2.42567079,
4.20138505
]
],
"pbc": [
... | -18.836685 | [
[
-0.82497306,
-0.12546775,
-0.18349736
],
[
0.9795811,
0.3020178,
0.31021984
],
[
-0.15460805,
-0.17655005,
-0.12672248
]
] | [
1.019537591,
0.511899356,
0.433130055,
0.511900165,
1.335818983,
0.839452041,
0.433130775,
0.839452046,
-0.365325381
] | matpes-custom_67510f51969bff2ecc0018db | null | PBE | null | null | [
0.8543968558,
1.070994973,
0.2667061233
] | null | null | [
0.203531,
0.312144,
-0.515675
] | {
"partial_charges": [
0.633168,
0.475766,
-1.108934
],
"bond_order_sums": [
3.442732,
3.815519,
3.787061
],
"spin_moments": [
0.002662,
0.004775,
-0.000011
],
"dipoles": [
[
-0.051889,
-0.012221,
-0.006975
],
[
0.036507,
0.0268... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Pt",
"Pu"
] | 2 | {
"Pu": 3,
"Pt": 3
} | {
"Pu": 1,
"Pt": 1
} | PuPt | AB | Pt-Pu | 125.275834 | 17.460258 | 20.879306 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.81890776,
0,
-1.21382108
],
[
0,
4.47735,
0
],
[
0.20561713,
0,
7.26132333
]
],
"pbc": ... | -59.201476 | [
[
-0.38452183,
-0.13959781,
-0.46482405
],
[
-0.00959305,
-0.36448023,
0.36702074
],
[
-0.49772705,
1.2175836,
0.38822139
],
[
0.15181438,
0.34209608,
-0.02471902
],
[
0.26390729,
0.32201814,
0.20213998
],
[
0.47612026,
-1.37761... | [
4.824180461,
0.963109708,
0.71526993,
0.962885628,
6.140380275,
-0.857367783,
0.715280144,
-0.853455249,
9.674169192
] | matpes-custom_67510f51969bff2ecc0018dc | null | PBE | null | null | [
0.6191978551,
0.5173413653,
1.371480181,
0.3750844757,
0.4628210364,
1.5308168202
] | null | null | [
0.003918,
-0.020373,
0.010658,
0.006362,
0.007588,
-0.008153
] | {
"partial_charges": [
0.797834,
0.697178,
0.847106,
-0.720038,
-0.750586,
-0.871493
],
"bond_order_sums": [
4.270616,
4.447611,
4.405422,
4.04281,
4.178081,
4.397994
],
"spin_moments": [
0.068885,
-0.143972,
0.055693,
-0.05097,
0.040753,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Cl",
"Li",
"Pt"
] | 3 | {
"Li": 16,
"Pt": 32,
"Cl": 16
} | {
"Li": 1,
"Pt": 2,
"Cl": 1
} | LiPt2Cl | ABC2 | Cl-Li-Pt | 1,036.170293 | 11.091398 | 16.190161 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.16089096,
0,
0
],
[
0,
8.70879656,
0
],
[
0,
0,
10.66041536
]
],
"pbc": [
true,
... | -241.695121 | [
[
-0.66491271,
0.59394254,
-1.51808288
],
[
-0.98768675,
2.01575607,
-2.37798724
],
[
-0.42530234,
0.10166219,
-0.05190378
],
[
0.80412197,
-1.86654199,
0.85861313
],
[
1.31997814,
0.68314124,
-0.46704799
],
[
-0.29132728,
-0.51... | [
-3.302648761,
0.403528636,
-0.203612352,
0.403529379,
-5.820278563,
0.538270758,
-0.203612667,
0.53827034,
-3.909014579
] | matpes-custom_67510f51969bff2ecc0018dd | null | PBE | null | null | [
1.7605261382,
3.2701102372,
0.4403535894,
2.2063108689,
1.5579339103,
0.6141982016,
1.7848341873,
0.6172123722,
1.2288068621,
0.2289501747,
0.6120259367,
1.6533245985,
1.2065605032,
0.8623185036,
0.2806969229,
1.0944959931,
0.4834370883,
0.6750230234,
0.6765457133,
1.9326564255... | null | null | [
0.03827,
0.070663,
-0.004626,
-0.005629,
-0.001682,
0.000503,
-0.002296,
0.009989,
0.028761,
-0.011072,
0.003151,
0.018565,
-0.00388,
-0.012476,
0.003819,
-0.0161,
0.159057,
0.090692,
0.083213,
0.08253,
0.08933,
0.112283,
0.114147,
0.055849,
0.05951,
0.106108,
0.0... | {
"partial_charges": [
0.63741,
0.667206,
0.666612,
0.638328,
0.658172,
0.637862,
0.63628,
0.656799,
0.658988,
0.650537,
0.640117,
0.67427,
0.64642,
0.66694,
0.662975,
0.654811,
-0.131506,
-0.258169,
-0.316886,
-0.324288,
-0.174527,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"As",
"Cu",
"Sb"
] | 3 | {
"Cu": 1,
"Sb": 3,
"As": 1
} | {
"Cu": 1,
"Sb": 3,
"As": 1
} | CuSb3As | ABC3 | As-Cu-Sb | 129.432794 | 6.462756 | 25.886559 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.05841871,
0,
0
],
[
0,
5.05841871,
0
],
[
0,
0,
5.05841871
]
],
"pbc": [
true,
... | -17.785316 | [
[
-1.41614378,
1.03028381,
-0.20542349
],
[
-0.14074204,
-1.66128758,
-0.12135621
],
[
-0.18610555,
0.28325808,
0.59695699
],
[
1.72770205,
0.76337464,
-0.6413143
],
[
0.01528932,
-0.41562895,
0.37113701
]
] | [
-2.741246995,
-0.868423959,
0.655035792,
-0.868423857,
-0.932427229,
0.202747489,
0.655035686,
0.202747342,
0.161557937
] | matpes-custom_67510f51969bff2ecc0018de | null | PBE | null | null | [
1.763277274,
1.6716495072,
0.6864605331,
1.994737889,
0.5574261095
] | null | null | [
0.34598,
-0.087741,
-0.078165,
-0.082184,
-0.09789
] | {
"partial_charges": [
0.063458,
0.036957,
0.039472,
0.050088,
-0.189974
],
"bond_order_sums": [
3.71434,
3.233526,
3.191473,
3.289695,
2.053358
],
"spin_moments": [
0.000068,
-0.000103,
-0.0001,
-0.000073,
0.000084
],
"dipoles": [
[
-0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
20 | [
"Au",
"Ge",
"Mg",
"Pd"
] | 4 | {
"Mg": 4,
"Ge": 4,
"Pd": 10,
"Au": 2
} | {
"Mg": 2,
"Ge": 2,
"Pd": 5,
"Au": 1
} | Mg2Ge2Pd5Au | AB2C2D5 | Au-Ge-Mg-Pd | 338.174803 | 9.063984 | 16.90874 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.64121306,
0,
0
],
[
0,
9.63712689,
0
],
[
0,
0,
9.63712689
]
],
"pbc": [
true,
... | -90.752284 | [
[
0.18519759,
-0.66399455,
-0.28485934
],
[
-0.24230838,
-0.07127324,
0.29613819
],
[
0.20001697,
-0.48758174,
0.67282812
],
[
-0.02511822,
0.60464673,
-0.39349944
],
[
0.07422341,
0.60738127,
-0.01163797
],
[
-0.6595178,
-1.240... | [
-2.542724018,
0.315533094,
-0.230009973,
0.315533378,
-2.433640438,
-0.313941703,
-0.230009967,
-0.313941398,
-2.333531538
] | matpes-custom_67510f51969bff2ecc0018df | null | PBE | null | null | [
0.7458765001,
0.3892185162,
0.8546580723,
0.721852064,
0.6120102647,
1.6131620628,
1.2536459688,
1.7563431227,
0.704576982,
0.8246416367,
0.3956625054,
1.2158218772,
0.5229897428,
1.9989690972,
2.144562881,
0.9384846224,
1.0687463718,
1.5244359477,
0.7552828164,
1.3933211395
] | null | null | [
0.089624,
0.072009,
0.12035,
0.14832,
-0.617474,
-0.698121,
-0.698602,
-0.703486,
0.254058,
0.234924,
0.233347,
0.216875,
0.21685,
0.189257,
0.240311,
0.269616,
0.333202,
0.406408,
-0.153216,
-0.154252
] | {
"partial_charges": [
0.820304,
0.839171,
0.851689,
0.858431,
-0.390376,
-0.403292,
-0.424046,
-0.41621,
-0.090956,
-0.110994,
-0.07881,
-0.104692,
-0.174463,
-0.11236,
-0.051618,
-0.049948,
-0.104262,
-0.0631,
-0.406698,
-0.387771
],
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cu",
"Ge",
"In"
] | 3 | {
"In": 2,
"Cu": 2,
"Ge": 2
} | {
"In": 1,
"Cu": 1,
"Ge": 1
} | InCuGe | ABC | Cu-Ge-In | 114.752048 | 7.264392 | 19.125341 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.28658754,
-0.13268909,
0.13764225
],
[
2.20465196,
6.46187183,
-0.15732755
],
[
0.08917795,
1.39466128,
... | -20.940932 | [
[
-0.39501416,
0.04930262,
0.55361735
],
[
-0.19916463,
0.28253691,
0.27616173
],
[
0.15446627,
-0.15126083,
0.28055752
],
[
0.13611875,
0.03111948,
-0.13686698
],
[
0.48024488,
0.05583083,
-0.53064626
],
[
-0.17665111,
-0.26752... | [
-2.208127159,
0.139651829,
1.742112976,
0.139651495,
1.081086912,
-1.884668446,
1.742112894,
-1.884668481,
-1.342744362
] | matpes-custom_67510f51969bff2ecc0018e0 | null | PBE | null | null | [
0.6818790986,
0.4424465578,
0.3541923055,
0.1955231607,
0.7178702387,
0.5466899615
] | null | null | [
0.0036,
-0.004192,
0.272836,
0.275622,
-0.272176,
-0.275689
] | {
"partial_charges": [
0.260041,
0.254805,
-0.004076,
0.006097,
-0.261575,
-0.255292
],
"bond_order_sums": [
3.092321,
3.118778,
2.908506,
2.895779,
3.394647,
3.407415
],
"spin_moments": [
0.000036,
0.000038,
-0.00002,
0.000005,
0.000022,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Ca",
"Mo",
"Pt"
] | 3 | {
"Ca": 1,
"Mo": 1,
"Pt": 1
} | {
"Ca": 1,
"Mo": 1,
"Pt": 1
} | CaMoPt | ABC | Ca-Mo-Pt | 56.523374 | 9.727088 | 18.841125 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.78952422,
0,
0
],
[
-2.39476211,
4.14784965,
0
],
[
0,
0,
2.84519932
]
],
"pbc": [
... | -17.95993 | [
[
-0.61787223,
0.96002271,
-0.13511557
],
[
-0.08403626,
-0.39837521,
0.03997608
],
[
0.70190849,
-0.5616475,
0.09513949
]
] | [
-2.703942652,
2.728355038,
-0.218692256,
2.728355461,
-2.157158631,
0.260190156,
-0.218691338,
0.260190136,
-1.548244276
] | matpes-custom_67510f51969bff2ecc0018e1 | null | PBE | null | null | [
1.1496372965,
0.4091002174,
0.9039773034
] | null | null | [
-0.198626,
0.096934,
0.101692
] | {
"partial_charges": [
0.802619,
-0.219041,
-0.583578
],
"bond_order_sums": [
2.225873,
4.473502,
4.307422
],
"spin_moments": [
0.002878,
0.125615,
0.027185
],
"dipoles": [
[
0.012185,
-0.007323,
0.004389
],
[
0.006996,
-0.04023... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Ca",
"Cl",
"Ir"
] | 3 | {
"Ca": 2,
"Ir": 2,
"Cl": 2
} | {
"Ca": 1,
"Ir": 1,
"Cl": 1
} | CaIrCl | ABC | Ca-Cl-Ir | 130.336143 | 6.822452 | 21.72269 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.69909165,
0,
0
],
[
0,
4.69909165,
0
],
[
0,
0,
5.9025141
]
],
"pbc": [
true,
... | -24.738794 | [
[
-0.45255605,
0.13586148,
-0.17084322
],
[
-1.0732995,
-0.10850153,
-0.3269824
],
[
0.66933779,
-1.30973796,
-0.31791061
],
[
0.11492425,
0.50446321,
-0.25443463
],
[
0.68919009,
1.29821674,
-0.44134688
],
[
0.05240342,
-0.5203... | [
-6.06023826,
-0.242919743,
-0.079603352,
-0.242918078,
4.176433102,
-0.571615845,
-0.079603224,
-0.571621664,
-4.282163954
] | matpes-custom_67510f51969bff2ecc0018e2 | null | PBE | null | null | [
0.5024467394,
1.1272363943,
1.5048234969,
0.5765654294,
1.5346454811,
1.5994205469
] | null | null | [
0.12102,
0.128016,
0.01326,
0.020101,
-0.157592,
-0.124804
] | {
"partial_charges": [
0.89093,
0.898645,
-0.924334,
-0.883942,
0.00833,
0.010371
],
"bond_order_sums": [
2.002156,
2.008466,
4.03633,
3.777575,
3.0577,
2.811948
],
"spin_moments": [
0.000079,
0.000088,
-0.000312,
-0.000218,
-0.000001,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"Al",
"Hf",
"Sc"
] | 3 | {
"Hf": 48,
"Sc": 16,
"Al": 16
} | {
"Hf": 3,
"Sc": 1,
"Al": 1
} | Hf3ScAl | ABC3 | Al-Hf-Sc | 1,808.454366 | 8.923632 | 22.60568 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.6838481,
0,
0
],
[
0,
10.07752778,
-5.30266612
],
[
0,
1.88302626,
15.8059484
]
],
"pb... | -609.857668 | [
[
0.0970915,
1.08800315,
-1.23885973
],
[
-1.27128333,
1.1500926,
1.30901632
],
[
0.12480173,
0.38384336,
0.32035453
],
[
-0.32093192,
-0.90594594,
1.93175866
],
[
-0.94174279,
0.5763589,
1.59455048
],
[
-0.0980676,
-1.02405178,... | [
-3.106362613,
0.570656054,
0.154155979,
0.570655926,
-3.66162148,
0.534719964,
0.154156432,
0.534720033,
-3.998636658
] | matpes-custom_67510f51969bff2ecc0018e3 | null | PBE | null | null | [
1.6516510056,
2.1569418211,
0.515304009,
2.1576438223,
1.9395000122,
1.0971029502,
1.7764382575,
1.5769182582,
3.5812783267,
2.233428319,
1.6289057748,
2.4971086211,
2.3148548993,
0.5794210196,
0.9513246712,
1.4815739119,
0.7255187146,
1.8489021892,
1.5062806434,
1.6179052212,
... | null | null | [
0.205143,
0.282273,
0.095892,
0.17151,
0.179062,
0.105328,
0.217285,
0.162433,
0.140626,
0.146327,
0.107598,
0.187531,
0.197347,
0.331335,
0.275132,
0.21706,
0.114473,
0.20429,
0.347221,
0.344909,
0.199221,
0.232281,
0.243662,
0.102489,
0.27431,
0.333371,
0.148184... | {
"partial_charges": [
-0.010776,
-0.049682,
-0.081557,
0.022525,
-0.080257,
-0.145634,
-0.036884,
-0.053928,
-0.118463,
-0.039118,
-0.092376,
-0.134927,
-0.007195,
0.008784,
-0.049176,
-0.01386,
-0.104626,
-0.151593,
-0.024957,
-0.020111... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Mg",
"N",
"Tc",
"Th"
] | 4 | {
"Th": 2,
"Mg": 4,
"Tc": 2,
"N": 8
} | {
"Th": 1,
"Mg": 2,
"Tc": 1,
"N": 4
} | ThMg2TcN4 | ABC2D4 | Mg-N-Tc-Th | 209.843542 | 6.87936 | 13.115221 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.40963914,
0,
0
],
[
-1.70481958,
5.77459786,
0
],
[
0,
0,
10.65774796
]
],
"pbc": [
... | -117.146206 | [
[
-1.2565654,
-0.38894169,
0.78453054
],
[
0.39456982,
-0.30878285,
-0.58447223
],
[
-0.68203474,
0.15210166,
0.6953835
],
[
0.13021727,
-0.63683421,
-0.06494846
],
[
-0.00935097,
-1.27132039,
-0.66717687
],
[
0.01710923,
0.7597... | [
-3.256016251,
-0.466701142,
1.036319947,
-0.466699639,
-0.932056686,
1.47283468,
1.036310383,
1.472844044,
-6.737553161
] | matpes-custom_67510f51969bff2ecc0018e4 | null | PBE | null | null | [
1.5315744875,
0.7698311366,
0.9858318891,
0.6532477714,
1.4357813032,
1.3814890656,
1.8104515167,
1.2187186256,
0.6085867616,
0.1539890817,
0.6343653348,
0.8340699155,
0.5618155833,
0.8288135865,
1.3553578613,
1.3096154401
] | null | null | [
1.280048,
1.297567,
0.700258,
0.660485,
0.750433,
0.701351,
1.01083,
1.001814,
-0.965881,
-0.916709,
-0.913513,
-1.007137,
-0.923467,
-0.876624,
-0.908006,
-0.891448
] | {
"partial_charges": [
1.656622,
1.652755,
1.317362,
1.292165,
1.359502,
1.340203,
0.894905,
0.847567,
-1.251832,
-1.091909,
-1.252399,
-1.320996,
-1.563625,
-1.574169,
-1.196984,
-1.109167
],
"bond_order_sums": [
4.309946,
4.280229,
1.54... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Nb",
"Pa",
"Ti"
] | 3 | {
"Pa": 1,
"Ti": 2,
"Nb": 1
} | {
"Pa": 1,
"Ti": 2,
"Nb": 1
} | PaTi2Nb | ABC2 | Nb-Pa-Ti | 78.988031 | 8.822714 | 19.747008 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.01220223,
0,
0
],
[
1.50610112,
2.60864365,
0
],
[
1.50610112,
0.86954789,
10.05222968
]
],... | -34.329887 | [
[
0.04425369,
-0.0682021,
0.9235245
],
[
-0.08337641,
0.33339079,
-0.90916438
],
[
0.07457095,
-0.18358274,
-0.03762952
],
[
-0.03544822,
-0.08160594,
0.0232694
]
] | [
0.089944893,
0.195739273,
1.5177505,
0.195739467,
-0.892460872,
2.280760524,
1.517753017,
2.280758086,
1.43128978
] | matpes-custom_67510f51969bff2ecc0018e5 | null | PBE | null | null | [
0.9270962289,
0.971946971,
0.2016914222,
0.0919650516
] | null | null | [
-0.215214,
0.124991,
0.128484,
-0.038261
] | {
"partial_charges": [
-0.099952,
0.153815,
0.129677,
-0.18354
],
"bond_order_sums": [
6.192993,
3.453679,
3.309109,
4.570288
],
"spin_moments": [
0.003243,
0.002071,
0.007411,
0.000382
],
"dipoles": [
[
-0.00495,
0.008205,
0.057511
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cd",
"Cl",
"Tc",
"Zr"
] | 4 | {
"Zr": 2,
"Cd": 1,
"Tc": 1,
"Cl": 1
} | {
"Zr": 2,
"Cd": 1,
"Tc": 1,
"Cl": 1
} | Zr2CdTcCl | ABCD2 | Cd-Cl-Tc-Zr | 101.807384 | 6.986024 | 20.361477 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7943446,
0,
0
],
[
0,
4.42915404,
0
],
[
0,
0,
4.7943446
]
],
"pbc": [
true,
... | -28.902077 | [
[
-0.06879286,
-0.09054375,
0.38639338
],
[
0.06977783,
0.00683392,
-0.33029533
],
[
-0.02358742,
-0.06092121,
0.48080059
],
[
0.39990193,
-0.39771079,
-0.12080024
],
[
-0.37729948,
0.54234183,
-0.41609839
]
] | [
-0.173044084,
0.004891726,
-0.205791159,
0.00489132,
1.627607169,
0.113223905,
-0.205793952,
0.113223342,
-0.455231118
] | matpes-custom_67510f51969bff2ecc0018e6 | null | PBE | null | null | [
0.4027784408,
0.3376546357,
0.485218474,
0.5767912309,
0.7807864166
] | null | null | [
0.322225,
0.317139,
-0.004025,
-0.042108,
-0.593231
] | {
"partial_charges": [
0.777496,
0.777638,
-0.66117,
-0.378778,
-0.515186
],
"bond_order_sums": [
3.626645,
3.661924,
3.150422,
4.698224,
5.209401
],
"spin_moments": [
-0.000288,
-0.000282,
-0.000024,
0.000104,
0.000015
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Ag",
"Mg",
"Zn"
] | 3 | {
"Mg": 8,
"Zn": 32,
"Ag": 16
} | {
"Mg": 1,
"Zn": 4,
"Ag": 2
} | Mg(Zn2Ag)2 | AB2C4 | Ag-Mg-Zn | 932.055866 | 7.150257 | 16.643855 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.05417104,
0.31090917,
-2.65572256
],
[
-7.31471566,
11.78890914,
-4.96240496
],
[
-1.5938003,
-2.54596784,
... | -91.543255 | [
[
-0.27022031,
-0.07862481,
0.03556806
],
[
0.11686982,
0.62096898,
-1.36802633
],
[
-0.04791626,
0.28157243,
-0.44415818
],
[
-0.38819648,
0.68456729,
-0.26391871
],
[
0.87016531,
-0.11184359,
-0.6489852
],
[
2.1934894,
0.19522... | [
-1.972348019,
0.614353515,
0.105149746,
0.614353718,
-1.548085024,
-0.1218391,
0.105150167,
-0.121839014,
-2.192533758
] | matpes-custom_67510f51969bff2ecc0018e7 | null | PBE | null | null | [
0.2836652315,
1.5069031384,
0.5280676947,
0.8300493763,
1.0912737719,
2.5869733317,
0.8465850981,
0.9466428389,
1.7791640863,
0.6523380492,
0.1542910499,
0.8977364698,
0.2057014127,
0.238571247,
0.5738866552,
0.9869262108,
0.7182552734,
0.8414288877,
0.5622853246,
1.5432130138,... | null | null | [
0.017323,
-0.019884,
0.00056,
-0.016052,
-0.007351,
-0.02384,
-0.00908,
-0.024833,
-0.006156,
0.011124,
0.001187,
0.002593,
0.006668,
-0.000019,
0.001363,
0.002311,
-0.000689,
0.015114,
0.000251,
0.008602,
0.003691,
-0.005414,
-0.000972,
-0.002113,
-0.000246,
0.0170... | {
"partial_charges": [
0.754303,
0.790966,
0.784231,
0.795923,
0.796839,
0.831384,
0.811722,
0.811305,
-0.157117,
0.012746,
-0.04545,
0.116908,
-0.020784,
-0.05703,
-0.068744,
-0.043807,
-0.098568,
-0.01739,
-0.099023,
0.141754,
-0.04... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Al",
"Er",
"Na",
"Se"
] | 4 | {
"Na": 16,
"Er": 12,
"Al": 4,
"Se": 32
} | {
"Na": 4,
"Er": 3,
"Al": 1,
"Se": 8
} | Na4Er3AlSe8 | AB3C4D8 | Al-Er-Na-Se | 1,585.235058 | 5.247563 | 24.769298 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.16707336,
0,
0
],
[
0,
8.41320995,
0.22220124
],
[
-8.08353668,
-8.07107752,
11.44151962
]
... | -282.522913 | [
[
0.32469563,
-0.55715457,
-0.2144621
],
[
2.61657526,
-2.43843804,
-0.62153924
],
[
0.57375859,
-0.52630655,
-0.36550395
],
[
-1.98100854,
0.39683055,
-0.24126201
],
[
-0.4365035,
-0.18671491,
-0.08745882
],
[
-0.77202967,
3.10... | [
-4.824265156,
1.458475064,
0.5487303,
1.458475363,
-4.817604202,
-0.224100231,
0.548730907,
-0.224100832,
-2.638942262
] | matpes-custom_67510f51969bff2ecc0018e8 | null | PBE | null | null | [
0.67958992,
3.6302558027,
0.860110831,
2.0347178375,
0.4827492189,
3.2176127861,
0.5398460274,
0.7037223976,
0.7600898269,
3.1519126635,
0.3904540501,
0.4559892029,
1.8151583828,
0.5080774396,
0.6374842864,
3.0344007515,
2.6697778574,
3.2419439337,
5.7215063103,
0.6055270538,
... | null | null | [
0.390942,
0.526151,
0.429669,
0.499236,
0.382649,
0.598065,
0.409319,
0.426548,
0.379205,
0.556385,
0.378029,
0.374014,
0.416557,
0.409964,
0.416784,
0.51542,
0.795252,
0.763647,
0.796169,
0.782323,
0.726835,
0.72596,
0.736641,
0.798489,
0.816978,
0.754439,
0.7189... | {
"partial_charges": [
0.807112,
0.868599,
0.867255,
0.900161,
0.796146,
0.93023,
0.858188,
0.885888,
0.799579,
0.913249,
0.820842,
0.822384,
0.772302,
0.878374,
0.865232,
0.882598,
1.583373,
1.524008,
1.556723,
1.563287,
1.538633,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Er",
"Re",
"Tm",
"Zn"
] | 4 | {
"Er": 1,
"Tm": 1,
"Zn": 1,
"Re": 1
} | {
"Er": 1,
"Tm": 1,
"Zn": 1,
"Re": 1
} | ErTmZnRe | ABCD | Er-Re-Tm-Zn | 81.67476 | 11.950818 | 20.41869 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.87005973,
0,
0
],
[
2.43502987,
4.21759545,
0
],
[
2.43502987,
1.40586515,
3.97638712
]
],
... | -22.706192 | [
[
0.04259524,
-0.14255016,
0.03682048
],
[
0.46696916,
-0.47132579,
-0.01583149
],
[
-0.09992975,
0.15460969,
0.07049121
],
[
-0.40963464,
0.45926626,
-0.09148021
]
] | [
-0.277665514,
-0.165190492,
-0.121910933,
-0.16519059,
-0.835045182,
0.206232849,
-0.121911244,
0.206233008,
-0.369969446
] | matpes-custom_67510f51969bff2ecc0018e9 | null | PBE | null | null | [
0.1532665989,
0.6636707262,
0.1971271718,
0.6221693216
] | null | null | [
0.162793,
0.181484,
0.073194,
-0.417471
] | {
"partial_charges": [
1.134456,
1.134875,
-0.531027,
-1.738304
],
"bond_order_sums": [
3.178675,
3.152951,
2.853518,
4.857321
],
"spin_moments": [
-0.002298,
-0.00216,
-0.00129,
-0.004197
],
"dipoles": [
[
-0.005559,
0.006796,
-0.00014... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"As",
"Li",
"Pr"
] | 3 | {
"Li": 1,
"Pr": 1,
"As": 1
} | {
"Li": 1,
"Pr": 1,
"As": 1
} | LiPrAs | ABC | As-Li-Pr | 68.03783 | 5.436956 | 22.679277 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.62820548,
0,
0
],
[
0,
3.62820548,
0
],
[
-1.81410274,
-1.81410274,
5.16852595
]
],
"pb... | -12.746841 | [
[
0.13057633,
0.28198452,
0.25102382
],
[
0.24318875,
-0.0373492,
0.06830815
],
[
-0.37376508,
-0.24463532,
-0.31933198
]
] | [
-0.932322776,
-0.611787851,
0.470053918,
-0.611787862,
-3.157374296,
-1.181194047,
0.470053793,
-1.181193756,
-0.028860629
] | matpes-custom_67510f51969bff2ecc0018ea | null | PBE | null | null | [
0.3994726595,
0.2553463025,
0.5491080843
] | null | null | [
0.108014,
0.40053,
-0.508545
] | {
"partial_charges": [
0.611791,
0.654864,
-1.266655
],
"bond_order_sums": [
0.737553,
3.134116,
3.236445
],
"spin_moments": [
0.086182,
0.67532,
0.100981
],
"dipoles": [
[
0.000442,
-0.00907,
0.111175
],
[
0.010384,
-0.015994,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Be",
"Co",
"Hf"
] | 3 | {
"Hf": 18,
"Be": 18,
"Co": 36
} | {
"Hf": 1,
"Be": 1,
"Co": 2
} | HfBeCo2 | ABC2 | Be-Co-Hf | 891.006143 | 10.243898 | 12.375085 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.98140294,
0,
0
],
[
0,
8.98140294,
0
],
[
0,
0,
11.04567692
]
],
"pbc": [
true,
... | -499.754774 | [
[
1.1796937,
1.4839129,
-0.90847333
],
[
0.81042145,
2.43290532,
1.58421057
],
[
-1.40971756,
-2.70898859,
0.40412078
],
[
0.45600501,
-5.3401555,
-0.84032615
],
[
-1.50214308,
1.0261541,
0.10483648
],
[
-1.35743562,
1.84384867,... | [
-6.387466141,
0.650678643,
-1.67661784,
0.650678368,
-7.93390298,
0.835377007,
-1.676620296,
0.835374084,
-8.973759569
] | matpes-custom_67510f51969bff2ecc0018eb | null | PBE | null | null | [
2.102141411,
3.0142220145,
3.0804604176,
5.425066762,
1.8222010749,
2.2924898389,
1.6472893112,
2.9292223623,
2.5048816313,
1.7581402717,
2.0158482162,
0.4330962802,
2.4414895196,
2.3366471471,
3.3596509049,
4.0175834556,
2.5757997658,
2.7316256,
2.3254224115,
0.4649197394,
1... | null | null | [
-0.003883,
0.026554,
-0.01742,
-0.073879,
-0.03606,
0.004964,
0.003193,
-0.001329,
-0.035102,
-0.032214,
-0.047669,
0.043435,
-0.011792,
0.012688,
-0.042692,
-0.098978,
-0.034641,
0.027885,
0.146273,
0.155382,
0.146155,
0.146337,
0.148809,
0.161982,
0.148729,
0.1722... | {
"partial_charges": [
0.606551,
0.551616,
0.56977,
0.553903,
0.538735,
0.516685,
0.561217,
0.579508,
0.573316,
0.545014,
0.546028,
0.555697,
0.539647,
0.575535,
0.50791,
0.498133,
0.606825,
0.580371,
0.43245,
0.388024,
0.393376,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Na",
"Pm",
"Pr",
"Sb"
] | 4 | {
"Na": 1,
"Pm": 1,
"Pr": 1,
"Sb": 1
} | {
"Na": 1,
"Pm": 1,
"Pr": 1,
"Sb": 1
} | NaPmPrSb | ABCD | Na-Pm-Pr-Sb | 115.711724 | 6.180216 | 28.927931 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.46970772,
0,
0
],
[
2.73485386,
4.73690584,
0
],
[
2.73485386,
1.57896861,
4.46599766
]
],
... | -16.180291 | [
[
0.10730132,
0.12392407,
0.05981927
],
[
-0.95025604,
-0.09692098,
-0.85715503
],
[
0.49016707,
0.78207498,
0.34103828
],
[
0.35278765,
-0.80907808,
0.45629748
]
] | [
-1.052909007,
-0.212702987,
-0.017340927,
-0.21270315,
-1.581376746,
0.107196895,
-0.017340867,
0.1071969,
-0.952727811
] | matpes-custom_67510f51969bff2ecc0018ec | null | PBE | null | null | [
0.1744966861,
1.2833919757,
0.9839777128,
0.9936165537
] | null | null | [
0.282755,
0.119557,
0.08367,
-0.485982
] | {
"partial_charges": [
0.287855,
0.541211,
0.533159,
-1.362224
],
"bond_order_sums": [
1.083859,
2.971407,
3.042388,
4.079367
],
"spin_moments": [
0.014678,
0.239423,
0.26231,
0.056252
],
"dipoles": [
[
0.016001,
-0.045655,
0.016852
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Bi",
"F",
"Se"
] | 3 | {
"Bi": 1,
"Se": 1,
"F": 2
} | {
"Bi": 1,
"Se": 1,
"F": 2
} | BiSeF2 | ABC2 | Bi-F-Se | 82.246218 | 6.580624 | 20.561554 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.87924848,
0,
8.96387173
],
[
-0.93962424,
1.62747692,
8.96387173
],
[
-0.93962424,
-1.62747692,
8.963... | -14.044226 | [
[
0.0441072,
-0.02461771,
-0.84944577
],
[
-0.0315637,
-0.00076696,
0.18168535
],
[
-0.00318587,
0.00510874,
0.36897577
],
[
-0.00935763,
0.02027594,
0.29878465
]
] | [
0.499528331,
-0.004175928,
-0.60389919,
-0.004175827,
0.135337767,
-0.06509969,
-0.603897323,
-0.065099198,
1.234321221
] | matpes-custom_67510f51969bff2ecc0018ed | null | PBE | null | null | [
0.8509462926,
0.1844083018,
0.3690248878,
0.2996180002
] | null | null | [
0.418016,
0.239995,
-0.333931,
-0.32408
] | {
"partial_charges": [
0.562102,
0.299497,
-0.440302,
-0.421296
],
"bond_order_sums": [
3.228117,
1.59692,
1.030973,
1.134755
],
"spin_moments": [
-0.01227,
0.986732,
0.064911,
0.051593
],
"dipoles": [
[
-0.006346,
-0.00346,
0.002347
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ir",
"Mg",
"Mn"
] | 3 | {
"Mg": 24,
"Mn": 24,
"Ir": 24
} | {
"Mg": 1,
"Mn": 1,
"Ir": 1
} | MgMnIr | ABC | Ir-Mg-Mn | 1,108.526853 | 9.759331 | 15.396206 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.99653904,
0,
0
],
[
-4.33217968,
7.50355532,
0
],
[
0,
0,
11.36714536
]
],
"pbc": [
... | -454.214655 | [
[
2.52958333,
0.82460447,
-0.61989156
],
[
-0.05836987,
0.43339312,
0.79758242
],
[
-0.56800852,
0.57403826,
0.55867631
],
[
0.96407617,
1.13969652,
-1.66111667
],
[
0.27129626,
-0.38046156,
-1.58819737
],
[
0.55095106,
-0.42819... | [
-5.097628955,
-0.155878429,
0.983874261,
-0.155878073,
-6.009886817,
0.082831013,
0.983830154,
0.082828459,
-3.310487308
] | matpes-custom_67510f51969bff2ecc0018ee | null | PBE | null | null | [
2.7318546633,
0.9096012065,
0.9819739417,
2.2333068778,
1.6555130762,
0.9722524631,
0.6863465543,
1.3902755622,
0.9208309617,
1.0861818908,
1.42648643,
0.6717934101,
0.7102544892,
1.0695827054,
0.8992475839,
2.2636254808,
1.7337869315,
0.2494090291,
2.2741235335,
2.907191179,
... | null | null | [
0.057666,
0.088256,
0.090426,
0.051394,
0.083552,
0.057925,
0.063588,
0.06969,
0.089545,
0.061491,
0.102949,
0.080705,
0.079103,
0.057458,
0.075491,
0.102591,
0.083006,
0.086896,
0.097214,
0.056841,
0.077751,
0.075262,
0.082437,
0.076021,
-0.080921,
-0.134193,
-0.... | {
"partial_charges": [
1.002507,
0.919446,
0.933551,
1.034378,
0.970599,
1.003838,
1.015779,
1.00735,
0.920435,
0.966034,
0.873504,
0.902543,
0.930624,
0.953948,
0.945936,
0.899387,
0.999881,
0.995976,
0.963346,
1.011319,
1.009375,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ca",
"Nd",
"Th"
] | 3 | {
"Ca": 18,
"Nd": 36,
"Th": 18
} | {
"Ca": 1,
"Nd": 2,
"Th": 1
} | CaNd2Th | ABC2 | Ca-Nd-Th | 2,584.052356 | 6.484454 | 35.889616 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.00277828,
0,
0
],
[
-5.50139064,
9.52868613,
6e-8
],
[
0,
-8e-7,
24.64710558
]
],
"pbc... | -316.530867 | [
[
-0.67927656,
0.40712879,
-0.48916463
],
[
0.2639241,
-0.40773124,
0.40339032
],
[
-0.48631406,
-0.06260825,
-0.21821641
],
[
0.05160918,
-0.23742442,
-0.35302311
],
[
0.20060811,
0.22727223,
-0.20211618
],
[
0.3792549,
-0.1705... | [
-1.476329365,
-0.301432047,
-0.266750309,
-0.301431991,
-1.768173459,
-0.308607407,
-0.266750362,
-0.308607561,
-1.21450913
] | matpes-custom_67510f51969bff2ecc0018ef | null | PBE | null | null | [
0.9308343203,
0.6313671237,
0.5366931707,
0.428554756,
0.3643449335,
0.5348710163,
1.2522916234,
0.2702222449,
0.5553781818,
0.9229402263,
1.2609420481,
0.5480390269,
0.9600646836,
0.6176610397,
0.7312886851,
0.2341964662,
0.6799981962,
0.4860196651,
0.7977233283,
0.3340030984,... | null | null | [
0.056866,
0.042662,
0.053451,
0.055789,
0.031703,
0.062785,
0.003998,
0.001903,
-0.008222,
0.044706,
0.001593,
0.000231,
0.04695,
0.025766,
-0.015991,
0.045861,
0.056659,
0.014867,
0.004073,
0.063453,
0.078852,
0.03675,
0.017659,
0.028194,
0.057827,
-0.02038,
0.03... | {
"partial_charges": [
0.077584,
0.110837,
0.121165,
0.079616,
0.140031,
0.118491,
0.115282,
0.110906,
0.115955,
0.142634,
0.127854,
0.115654,
0.103051,
0.112474,
0.124667,
0.111404,
0.169129,
0.089102,
-0.021369,
-0.013857,
-0.032189... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Ge",
"Na",
"S",
"U"
] | 4 | {
"Na": 4,
"U": 2,
"Ge": 2,
"S": 10
} | {
"Na": 2,
"U": 1,
"Ge": 1,
"S": 5
} | Na2UGeS5 | ABC2D5 | Ge-Na-S-U | 449.226774 | 3.821921 | 24.957043 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.09435833,
0,
0
],
[
-2.04717916,
8.52087429,
0
],
[
0,
0,
12.87643458
]
],
"pbc": [
... | -93.933107 | [
[
0.29609257,
-0.12922869,
0.18732272
],
[
-0.39156339,
0.01043518,
-0.130565
],
[
-0.11251795,
0.32828284,
0.22880466
],
[
-0.34413333,
0.44719321,
0.26828025
],
[
0.16957412,
-1.12221657,
0.23492096
],
[
0.34209269,
-1.3401742... | [
0.40786653,
0.354218793,
0.73075933,
0.354023946,
0.793612512,
1.093604964,
0.730656208,
1.09362074,
0.506528211
] | matpes-custom_67510f51969bff2ecc0018f0 | null | PBE | null | null | [
0.3734443275,
0.4128898165,
0.4156699226,
0.6248070169,
1.1590139212,
1.4586808701,
0.859592658,
0.7137975508,
0.4464880563,
0.4921932082,
1.2644216393,
0.586118022,
0.7050460811,
1.2601018358,
0.6903350598,
0.5227596263,
0.1596780869,
0.4423352908
] | null | null | [
0.417806,
0.436895,
0.40998,
0.438495,
1.019,
1.030274,
0.238076,
0.194483,
-0.588207,
-0.350338,
-0.427132,
-0.560565,
-0.18213,
-0.55247,
-0.366308,
-0.434792,
-0.554203,
-0.168864
] | {
"partial_charges": [
0.844478,
0.827697,
0.826593,
0.808927,
1.718222,
1.700983,
0.794948,
0.703907,
-0.953532,
-0.721008,
-0.859256,
-1.009284,
-0.540767,
-1.045251,
-0.673119,
-0.884644,
-0.969337,
-0.569558
],
"bond_order_sums": [
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"As",
"Pt",
"Zr"
] | 3 | {
"Zr": 1,
"As": 2,
"Pt": 1
} | {
"Zr": 1,
"As": 2,
"Pt": 1
} | ZrAs2Pt | ABC2 | As-Pt-Zr | 91.919496 | 7.879135 | 22.979874 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.28427736,
0.06954994,
0.0423967
],
[
6.19634102,
3.83026002,
0.0423967
],
[
6.19634102,
1.79254035,
3... | -25.144561 | [
[
0.14823794,
-0.72044606,
0.67234865
],
[
-0.36727983,
0.27899765,
-0.46755303
],
[
-0.4641016,
-0.02344335,
-0.51594648
],
[
0.68314349,
0.46489175,
0.31115086
]
] | [
0.299849729,
-0.024056111,
0.51030362,
-0.024056959,
0.161824289,
-0.001032792,
0.510305943,
-0.001031355,
3.362093711
] | matpes-custom_67510f51969bff2ecc0018f1 | null | PBE | null | null | [
0.9965288352,
0.6567647966,
0.6943634898,
0.8829633202
] | null | null | [
0.515916,
-0.492409,
-0.176065,
0.152557
] | {
"partial_charges": [
0.976357,
-0.65792,
0.279878,
-0.598315
],
"bond_order_sums": [
3.93984,
3.103407,
3.402715,
4.43815
],
"spin_moments": [
-0.000001,
0.000103,
0.000012,
-0.000018
],
"dipoles": [
[
-0.052233,
-0.020895,
-0.001946
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Cd",
"La",
"W"
] | 3 | {
"La": 16,
"Cd": 32,
"W": 16
} | {
"La": 1,
"Cd": 2,
"W": 1
} | LaCd2W | ABC2 | Cd-La-W | 1,380.926306 | 10.535041 | 21.576974 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.74347708,
0.0160234,
0
],
[
-0.01672544,
11.7435216,
0
],
[
0,
0,
10.01323949
]
],
"pb... | -268.920965 | [
[
-0.36697569,
-0.32475854,
-1.16242534
],
[
0.48416289,
1.11282655,
-0.69831792
],
[
-0.30561575,
-0.34209656,
0.20281187
],
[
-0.43966213,
-1.14299354,
-1.29414868
],
[
-0.09113243,
0.59455517,
0.42981636
],
[
2.08341569,
1.14... | [
-9.252120846,
-0.191912784,
-0.769308103,
-0.191912772,
-9.466690879,
0.242265643,
-0.76930856,
0.242265672,
-8.126914587
] | matpes-custom_67510f51969bff2ecc0018f2 | null | PBE | null | null | [
1.2614959126,
1.4001587595,
0.5015612601,
1.7817288871,
0.7392855154,
3.1917305074,
1.9531720407,
2.2718242319,
0.6599525984,
1.0214467239,
1.1156382837,
1.1165055986,
1.6864838829,
2.7634058272,
1.3448863922,
1.9605055493,
1.066971651,
1.5258711157,
2.4545486876,
2.5497859581,... | null | null | [
-0.112864,
-0.194795,
-0.154023,
-0.114308,
-0.171221,
-0.154789,
-0.147281,
-0.15463,
-0.115875,
-0.060757,
-0.169314,
-0.154044,
-0.21673,
-0.158217,
-0.078372,
-0.147286,
0.066562,
0.056095,
0.086938,
0.056973,
0.07617,
0.062629,
0.057022,
0.096398,
0.082136,
0.0... | {
"partial_charges": [
0.272556,
0.192881,
0.279542,
0.292753,
0.19285,
0.239475,
0.262707,
0.226462,
0.284633,
0.306111,
0.179532,
0.198317,
0.168153,
0.238908,
0.313992,
0.240133,
-0.08056,
-0.070366,
-0.053698,
-0.087536,
-0.120888... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"La",
"Re",
"Zn"
] | 3 | {
"La": 1,
"Zn": 1,
"Re": 2
} | {
"La": 1,
"Zn": 1,
"Re": 2
} | LaZnRe2 | ABC2 | La-Re-Zn | 78.382912 | 12.217971 | 19.595728 | {
"crystal_system": "orthorhombic",
"symbol": "Pmm2",
"number": 25,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.84002396,
0,
0
],
[
0,
4.20312403,
0
],
[
0,
0,
6.56639773
]
],
"pbc": [
true,
... | -28.584673 | [
[
0.02572445,
0.18509069,
0.16939852
],
[
0.05362257,
0.26428484,
-0.07999728
],
[
-0.00470847,
-0.22217887,
1.43915219
],
[
-0.07463854,
-0.22719667,
-1.52855343
]
] | [
0.859172618,
-0.039595693,
0.119147207,
-0.0395958,
0.486444493,
-0.02604348,
0.119146841,
-0.0260435,
5.656596516
] | matpes-custom_67510f51969bff2ecc0018f3 | null | PBE | null | null | [
0.2522224602,
0.2812853026,
1.456208998,
1.5471473191
] | null | null | [
-0.028013,
0.172809,
-0.070309,
-0.074488
] | {
"partial_charges": [
0.65207,
0.294837,
-0.468285,
-0.478621
],
"bond_order_sums": [
3.993205,
3.044325,
5.375488,
5.41167
],
"spin_moments": [
-0.000836,
-0.000034,
0.00009,
-0.000046
],
"dipoles": [
[
0.000127,
-0.003403,
-0.000334
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Br",
"O",
"P",
"Sc"
] | 4 | {
"Sc": 1,
"P": 2,
"Br": 1,
"O": 1
} | {
"Sc": 1,
"P": 2,
"Br": 1,
"O": 1
} | ScP2BrO | ABCD2 | Br-O-P-Sc | 106.532864 | 3.161172 | 21.306573 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.23260444,
0,
0
],
[
0,
5.23260444,
0
],
[
0,
0,
3.89087958
]
],
"pbc": [
true,
... | -24.994534 | [
[
0.09061787,
0.07547912,
0.90336347
],
[
-1.22382448,
-0.26651165,
0.48719338
],
[
0.23456918,
0.37377048,
0.30596504
],
[
0.7115934,
-0.08495701,
-0.73984419
],
[
0.18704402,
-0.09778094,
-0.9566777
]
] | [
-1.501073866,
0.452241289,
-1.316647874,
0.452241299,
3.005924759,
0.269698019,
-1.316653819,
0.269697708,
0.481331156
] | matpes-custom_67510f51969bff2ecc0018f4 | null | PBE | null | null | [
0.9110292283,
1.343924182,
0.5369745596,
1.0300253812,
0.9796830096
] | null | null | [
0.799453,
-0.082869,
-0.111867,
0.132857,
-0.737575
] | {
"partial_charges": [
1.282144,
-0.190216,
-0.212631,
0.063318,
-0.942616
],
"bond_order_sums": [
2.965829,
2.231865,
2.215047,
1.813064,
1.953883
],
"spin_moments": [
-0.000012,
0.003311,
-0.002968,
0.000326,
-0.000264
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"H",
"Ir",
"Mg"
] | 3 | {
"Mg": 1,
"H": 4,
"Ir": 5
} | {
"Mg": 1,
"H": 4,
"Ir": 5
} | MgH4Ir5 | AB4C5 | H-Ir-Mg | 112.271516 | 14.63393 | 11.227152 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.73800311,
0.00028858,
0.00088318
],
[
1.38535022,
4.43168516,
-0.00076036
],
[
-0.00030396,
0.00027526,
... | -57.511672 | [
[
-0.42956105,
-1.06649142,
-0.11477106
],
[
-0.59097338,
0.21069662,
0.00760598
],
[
-0.04593356,
-0.03591173,
0.21222055
],
[
0.32396381,
0.27813099,
-0.35100148
],
[
-0.17523321,
0.04165132,
-0.09555249
],
[
2.88126193,
0.015... | [
-5.964619454,
-1.401475258,
-2.827903185,
-1.401471473,
-0.624172785,
1.247680693,
-2.827901763,
1.247679756,
-1.41040612
] | matpes-custom_67510f51969bff2ecc0018f5 | null | PBE | null | null | [
1.1554648592,
0.6274555382,
0.220084316,
0.55273089,
0.2038916102,
2.9182873258,
1.2487321772,
0.4615078855,
1.3239377332,
2.6939367706
] | null | null | [
0.097175,
-0.049099,
-0.031131,
-0.043098,
-0.026505,
0.019726,
-0.002681,
0.051906,
-0.013329,
-0.002964
] | {
"partial_charges": [
1.066201,
-0.017346,
0.028968,
-0.052573,
0.034179,
-0.291552,
-0.209437,
0.09319,
-0.422415,
-0.229214
],
"bond_order_sums": [
1.597364,
1.251117,
1.221761,
1.277967,
1.186925,
5.112124,
5.081853,
5.127789,
4.50880... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Os",
"Tl",
"Zn"
] | 3 | {
"Tl": 1,
"Zn": 2,
"Os": 1
} | {
"Tl": 1,
"Zn": 2,
"Os": 1
} | TlZn2Os | ABC2 | Os-Tl-Zn | 73.824618 | 11.81854 | 18.456154 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.10954882,
0,
0
],
[
0,
3.12049597,
0.03404155
],
[
0,
3.3386559,
7.64459134
]
],
"pbc":... | -13.879967 | [
[
0.02702685,
-0.02199953,
0.13851948
],
[
-0.41702171,
1.54902507,
-1.30059419
],
[
-0.55797756,
0.14686804,
-0.23759048
],
[
0.94797241,
-1.67389358,
1.39966519
]
] | [
-6.537395039,
0.661405154,
0.613139148,
0.661405312,
-2.877405489,
3.800463712,
0.613140772,
3.800468153,
-3.310424116
] | matpes-custom_67510f51969bff2ecc0018f6 | null | PBE | null | null | [
0.1428358368,
2.0651709424,
0.6239859092,
2.3789985396
] | null | null | [
-0.06162,
0.101426,
0.133376,
-0.173182
] | {
"partial_charges": [
0.01741,
0.283863,
0.246978,
-0.548251
],
"bond_order_sums": [
2.704383,
3.267616,
2.858555,
5.365868
],
"spin_moments": [
0.000027,
0.000174,
0.00013,
0.001673
],
"dipoles": [
[
-0.001254,
0.000379,
0.031314
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Be",
"Cl",
"Pb"
] | 3 | {
"Be": 1,
"Pb": 1,
"Cl": 2
} | {
"Be": 1,
"Pb": 1,
"Cl": 2
} | BePbCl2 | ABC2 | Be-Cl-Pb | 102.000202 | 4.674216 | 25.500051 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7952856,
0.00321035,
0
],
[
-2.21989068,
3.07835808,
0
],
[
0,
0,
8.72514396
]
],
"pbc"... | -12.203998 | [
[
-0.15511337,
-0.34182341,
-0.14267195
],
[
-0.00648841,
0.13988894,
0.44115105
],
[
0.32002784,
0.50739876,
-0.79064388
],
[
-0.15842606,
-0.30546429,
0.49216478
]
] | [
0.572003554,
-0.08295111,
-0.422484649,
-0.082950599,
0.682373041,
-1.242623542,
-0.422485992,
-1.242628536,
1.115353952
] | matpes-custom_67510f51969bff2ecc0018f7 | null | PBE | null | null | [
0.4015702759,
0.4628447514,
0.9924661531,
0.6005276177
] | null | null | [
0.25348,
0.12658,
-0.148772,
-0.231289
] | {
"partial_charges": [
0.305018,
0.124878,
-0.150787,
-0.279108
],
"bond_order_sums": [
2.09106,
2.682543,
1.893342,
1.449252
],
"spin_moments": [
0.00326,
0.002007,
0.001484,
0.001389
],
"dipoles": [
[
-0.016399,
-0.015657,
0.235271
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
20 | [
"Al",
"Ce",
"Co"
] | 3 | {
"Ce": 12,
"Al": 4,
"Co": 4
} | {
"Ce": 3,
"Al": 1,
"Co": 1
} | Ce3AlCo | ABC3 | Al-Ce-Co | 445.222815 | 7.552794 | 22.261141 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.33611864,
0,
0
],
[
0,
8.26531602,
0.46809859
],
[
0,
-2.20313394,
8.37670968
]
],
"pbc... | -118.550042 | [
[
-0.18152187,
0.0651315,
0.14883646
],
[
-0.05996156,
0.05897405,
0.10687505
],
[
0.0793337,
0.09112297,
0.25478349
],
[
0.00863162,
0.02951948,
0.14537593
],
[
-0.03720887,
-0.05495503,
0.01125941
],
[
-0.08310118,
0.06694435,... | [
-0.587259909,
-0.017699179,
-0.022856198,
-0.017699263,
-0.681215485,
-0.042626486,
-0.022856154,
-0.042628044,
-0.448771766
] | matpes-custom_67510f51969bff2ecc0018f8 | null | PBE | null | null | [
0.2436074576,
0.1359985425,
0.2819784715,
0.1485936257,
0.0673151517,
0.1167578219,
0.1334239801,
0.135414554,
0.2330913671,
0.2676674735,
0.0596486939,
0.1001585336,
0.0956540245,
0.3274915747,
0.3615298635,
0.4575024954,
0.2398531562,
0.0340823874,
0.1785702773,
0.1505109775
... | null | null | [
0.225129,
0.217184,
0.231492,
0.214162,
0.266085,
0.278343,
0.263729,
0.276581,
0.01534,
0.036888,
0.032687,
0.041709,
-0.442935,
-0.438146,
-0.457647,
-0.44038,
-0.07138,
-0.086676,
-0.088866,
-0.073298
] | {
"partial_charges": [
0.455148,
0.463319,
0.462512,
0.462154,
0.440213,
0.452565,
0.436736,
0.4572,
0.125513,
0.137122,
0.133921,
0.127699,
-0.136371,
-0.137745,
-0.115632,
-0.132179,
-0.915352,
-0.904659,
-0.90708,
-0.905083
],
"bon... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"B",
"Nb",
"Ru"
] | 3 | {
"Nb": 4,
"B": 8,
"Ru": 4
} | {
"Nb": 1,
"B": 2,
"Ru": 1
} | NbB2Ru | ABC2 | B-Nb-Ru | 173.91028 | 8.23435 | 10.869393 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.05791732,
0,
0
],
[
0,
6.4418716,
0
],
[
0,
0,
8.82851078
]
],
"pbc": [
true,
... | -137.31661 | [
[
0.57531053,
-0.78489145,
-1.97176816
],
[
-0.86221314,
0.43238343,
-1.63275009
],
[
0.95413964,
0.41153977,
-0.21498469
],
[
0.36201096,
-0.49739511,
-0.27227428
],
[
-0.00415192,
-0.06774195,
0.72779384
],
[
0.62235873,
0.837... | [
-2.509194263,
1.307670208,
-0.525686873,
1.307670305,
-2.857001263,
-0.210874386,
-0.525687154,
-0.210874064,
-1.935620284
] | matpes-custom_67510f51969bff2ecc0018f9 | null | PBE | null | null | [
2.198842075,
1.8963754337,
1.061115381,
0.6727459507,
0.7309514921,
2.0339628326,
0.8453235664,
1.1254863727,
0.8539761386,
0.798631323,
2.0652086724,
1.2770185288,
2.0330368514,
1.353161739,
1.5771008192,
0.7171628158
] | null | null | [
1.034983,
1.06248,
0.947085,
1.001358,
-0.845524,
-0.943199,
-0.797472,
-0.819599,
-0.789835,
-0.788877,
-0.838502,
-0.778281,
0.70077,
0.558504,
0.659185,
0.636923
] | {
"partial_charges": [
0.905202,
0.841796,
0.797209,
0.861591,
-0.534055,
-0.602583,
-0.53747,
-0.500848,
-0.416703,
-0.379681,
-0.354157,
-0.369294,
0.101657,
0.001914,
0.088387,
0.097035
],
"bond_order_sums": [
4.365942,
4.29874,
4.2735... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"In",
"Pr",
"Sm"
] | 3 | {
"Pr": 4,
"Sm": 1,
"In": 1
} | {
"Pr": 4,
"Sm": 1,
"In": 1
} | Pr4SmIn | ABC4 | In-Pr-Sm | 202.800461 | 6.786321 | 33.800077 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.69002354,
0,
0
],
[
0,
3.69002354,
0
],
[
0,
0,
14.89397654
]
],
"pbc": [
true,
... | -26.601672 | [
[
0.02701094,
-0.65751823,
-0.18865678
],
[
-0.28507509,
0.18206172,
0.20748161
],
[
0.35796795,
0.68726972,
0.00481789
],
[
-0.12416577,
0.11275935,
-0.15627244
],
[
-0.06965344,
0.2397194,
0.04077102
],
[
0.09391542,
-0.564291... | [
-0.564750237,
0.023897564,
0.271669375,
0.023897689,
-0.544949688,
0.061062073,
0.271669265,
0.061062171,
-0.557980725
] | matpes-custom_67510f51969bff2ecc0018fa | null | PBE | null | null | [
0.6845810356,
0.3968159464,
0.7749218885,
0.2292441601,
0.2529412353,
0.5793820452
] | null | null | [
-0.012557,
0.188591,
0.177773,
-0.015489,
0.016232,
-0.354551
] | {
"partial_charges": [
-0.08409,
0.392494,
0.400919,
-0.083949,
0.034187,
-0.659561
],
"bond_order_sums": [
3.146984,
2.913823,
3.055308,
3.080856,
3.042667,
3.199962
],
"spin_moments": [
0.016855,
0.001881,
0.018682,
-0.001154,
-0.002952,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"As",
"Sc",
"Tc"
] | 3 | {
"Sc": 1,
"Tc": 1,
"As": 2
} | {
"Sc": 1,
"Tc": 1,
"As": 2
} | ScTcAs2 | ABC2 | As-Sc-Tc | 65.5427 | 7.418131 | 16.385675 | {
"crystal_system": "orthorhombic",
"symbol": "Imm2",
"number": 44,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.20010904,
3.20010904
],
[
3.20010904,
0,
3.20010904
],
[
3.20010904,
3.20010904,
0
]
],
... | -27.871671 | [
[
-0.02681645,
-0.12285404,
0.01449477
],
[
-0.11945616,
-0.09908633,
-0.02526223
],
[
0.15348305,
0.1107015,
-0.38660441
],
[
-0.00721045,
0.11123887,
0.39737188
]
] | [
0.033125319,
0.827935614,
0.05340985,
0.827935528,
0.068178409,
-0.201295701,
0.053409871,
-0.201296005,
0.113599449
] | matpes-custom_67510f51969bff2ecc0018fb | null | PBE | null | null | [
0.1265793644,
0.1572452073,
0.4304356381,
0.4127111433
] | null | null | [
0.521805,
0.310675,
-0.416199,
-0.416281
] | {
"partial_charges": [
1.230712,
-0.078806,
-0.575829,
-0.576077
],
"bond_order_sums": [
2.462911,
4.423249,
3.98951,
3.990198
],
"spin_moments": [
0.000056,
-0.000042,
-0.000017,
-0.000019
],
"dipoles": [
[
-0.000514,
-0.00264,
0.00093... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Nb",
"Pt",
"Y"
] | 3 | {
"Y": 12,
"Nb": 24,
"Pt": 24
} | {
"Y": 1,
"Nb": 2,
"Pt": 2
} | Y(NbPt)2 | AB2C2 | Nb-Pt-Y | 1,141.91403 | 11.602312 | 19.031901 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.33701988,
0,
0
],
[
0,
8.16850994,
0
],
[
0,
0,
8.55692508
]
],
"pbc": [
true,
... | -481.542268 | [
[
0.47583243,
1.23584754,
-0.07141452
],
[
-0.67262315,
0.31463447,
0.45518974
],
[
-0.31907639,
0.42768072,
-0.15549399
],
[
-0.17418478,
0.22567572,
-0.39601301
],
[
0.53304121,
-0.28763091,
0.41711764
],
[
0.1521704,
0.896545... | [
-5.25340964,
-0.167173262,
-0.42642742,
-0.167172816,
-4.356963715,
-0.830622389,
-0.426427704,
-0.830622005,
-8.279088852
] | matpes-custom_67510f51969bff2ecc0018fc | null | PBE | null | null | [
1.3262110229,
0.8709847594,
0.5557867593,
0.4879509937,
0.7354261333,
0.9108408015,
1.3375009582,
1.3894365967,
0.4756998935,
0.4714554971,
0.9786335631,
1.4985634001,
2.3726853426,
1.2971072588,
0.7663895266,
2.3313530707,
1.4062560298,
0.3755747447,
0.8772659527,
1.1380012566... | null | null | [
-0.119083,
-0.081067,
-0.103714,
-0.088719,
-0.084066,
-0.116567,
-0.106336,
-0.158647,
-0.118801,
-0.099179,
-0.071068,
-0.128278,
0.061449,
0.0327,
0.03601,
0.061752,
0.028248,
0.074051,
0.060624,
0.041429,
0.068969,
0.013185,
0.04788,
0.039399,
0.057743,
0.014527... | {
"partial_charges": [
0.835453,
0.67056,
0.658738,
0.744045,
0.757355,
0.697203,
0.78949,
0.582798,
0.838292,
0.68585,
0.817584,
0.638071,
0.296783,
0.425898,
0.352478,
0.524432,
0.277585,
0.489117,
0.390602,
0.362852,
0.459332,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"Ga",
"Sb",
"Zr"
] | 3 | {
"Zr": 32,
"Ga": 32,
"Sb": 16
} | {
"Zr": 2,
"Ga": 2,
"Sb": 1
} | Zr2Ga2Sb | AB2C2 | Ga-Sb-Zr | 1,759.249729 | 6.700173 | 21.990622 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.82334602,
0,
0
],
[
0,
14.82334602,
0
],
[
0,
0,
8.0063579
]
],
"pbc": [
true,
... | -444.271414 | [
[
0.27943654,
-0.25445985,
-0.08344429
],
[
0.48455352,
2.35585644,
1.74791771
],
[
0.81641518,
1.58408671,
-1.06868528
],
[
1.68043677,
-1.5063385,
-1.89104328
],
[
0.28796117,
0.36552482,
0.96961172
],
[
-1.03851475,
-0.820679... | [
-4.685179616,
0.239281371,
0.505625781,
0.239280479,
-5.328588745,
-0.905883774,
0.505625851,
-0.905883247,
-4.014799262
] | matpes-custom_67510f51969bff2ecc0018fd | null | PBE | null | null | [
0.3870368777,
2.973225185,
2.0779684017,
2.9443111421,
1.0754891524,
1.927188445,
0.8818515645,
3.3924341838,
1.4825116447,
2.1354334775,
1.3340911986,
4.546747098,
1.8352839727,
1.5764798017,
1.0509047975,
2.2284173932,
0.7469708156,
2.7583438507,
2.8303431706,
1.4033595922,
... | null | null | [
0.557207,
0.582075,
0.611735,
0.606431,
0.544374,
0.652577,
0.620071,
0.628884,
0.620772,
0.655965,
0.54475,
0.682727,
0.588649,
0.656974,
0.570877,
0.665238,
0.501293,
0.62275,
0.682568,
0.593511,
0.566366,
0.592629,
0.563581,
0.621504,
0.664436,
0.608722,
0.5831... | {
"partial_charges": [
0.747846,
0.740354,
0.713371,
0.730707,
0.722648,
0.838188,
0.722249,
0.796553,
0.736944,
0.804104,
0.739522,
0.798906,
0.734879,
0.725609,
0.755058,
0.797357,
0.635882,
0.775677,
0.844649,
0.760501,
0.783909,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Cd",
"Dy",
"Pd"
] | 3 | {
"Dy": 16,
"Cd": 16,
"Pd": 32
} | {
"Dy": 1,
"Cd": 1,
"Pd": 2
} | DyCdPd2 | ABC2 | Cd-Dy-Pd | 1,238.279865 | 10.465222 | 19.348123 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.921285,
0,
0
],
[
0,
10.0521267,
0
],
[
0,
0,
12.416321
]
],
"pbc": [
true,
... | -283.237307 | [
[
-1.07280167,
-0.11204142,
-0.2236091
],
[
0.06320002,
-1.26332629,
-0.19663654
],
[
-1.1144126,
-1.55357424,
-1.06422927
],
[
0.94576452,
1.64672363,
-0.59190867
],
[
0.02819801,
-0.12369131,
-1.10441632
],
[
0.04966371,
0.673... | [
-5.902727014,
0.261549941,
-0.007462784,
0.261550046,
-6.575861907,
0.041765453,
-0.007462846,
0.04176473,
-9.437947463
] | matpes-custom_67510f51969bff2ecc0018fe | null | PBE | null | null | [
1.1015705754,
1.2800990143,
2.1881709945,
1.9891015848,
1.1116789446,
0.7909598211,
0.9684620343,
1.058196282,
0.6506762263,
1.6839035643,
0.646389029,
1.0138124005,
1.1394540462,
1.5538460891,
1.256332109,
1.9195053152,
1.2440115402,
1.4181956653,
1.357982512,
1.5237758567,
... | null | null | [
-0.055792,
-0.021734,
-0.059959,
-0.001727,
-0.055258,
-0.043179,
-0.025222,
-0.059982,
-0.015907,
-0.012623,
-0.013321,
-0.038293,
-0.041308,
0.013768,
0.021896,
-0.038394,
-0.031152,
-0.046748,
-0.052972,
-0.040439,
-0.054629,
-0.040793,
-0.068079,
-0.044413,
-0.036... | {
"partial_charges": [
1.043669,
1.079975,
1.062832,
1.073493,
1.08077,
1.073741,
1.0769,
1.070991,
1.067314,
1.069629,
1.084509,
1.089678,
1.084472,
1.085791,
1.009841,
1.025778,
-0.273343,
-0.13982,
-0.167059,
-0.261247,
-0.075656,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Mg",
"Os",
"Pm",
"Si"
] | 4 | {
"Pm": 1,
"Mg": 1,
"Si": 2,
"Os": 1
} | {
"Pm": 1,
"Mg": 1,
"Si": 2,
"Os": 1
} | PmMgSi2Os | ABCD2 | Mg-Os-Pm-Si | 90.236698 | 7.649837 | 18.04734 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.06310819,
0,
0
],
[
0,
4.06310819,
0
],
[
-2.03155409,
-2.03155409,
5.46595963
]
],
"pb... | -30.435418 | [
[
0.98161376,
-0.48564562,
0.27302162
],
[
-0.04154756,
0.12019067,
0.10431904
],
[
-0.2937174,
0.98367505,
-0.09403437
],
[
-1.28659516,
-0.02616222,
-0.04243594
],
[
0.64024636,
-0.59205788,
-0.24087036
]
] | [
-2.819200773,
0.449777658,
0.19641949,
0.449777508,
-1.710624563,
0.571832124,
0.196419517,
0.571831958,
-0.221229961
] | matpes-custom_67510f51969bff2ecc0018ff | null | PBE | null | null | [
1.1286975002,
0.1644823972,
1.030887471,
1.2875606302,
0.9046913645
] | null | null | [
0.75474,
0.418346,
-0.674274,
-0.708953,
0.210142
] | {
"partial_charges": [
1.164408,
1.118129,
-0.701664,
-0.70183,
-0.879042
],
"bond_order_sums": [
2.946902,
1.821866,
4.852717,
4.945986,
5.993319
],
"spin_moments": [
0.000133,
-0.000033,
-0.000006,
-0.000008,
0.000168
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"B",
"Sb",
"Si"
] | 3 | {
"Si": 2,
"B": 2,
"Sb": 4
} | {
"Si": 1,
"B": 1,
"Sb": 2
} | SiBSb2 | ABC2 | B-Sb-Si | 183.121133 | 5.121895 | 22.890142 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.02248603,
0,
0
],
[
0,
6.02248603,
0
],
[
3.01124301,
3.01124301,
5.04878486
]
],
"pbc"... | -36.142811 | [
[
1.55790521,
0.94758636,
0.55309967
],
[
0.64781156,
-0.68411951,
-0.73921005
],
[
0.04254337,
0.1507424,
0.45778921
],
[
-0.63235616,
0.64740064,
0.51257927
],
[
0.02965643,
-0.01499796,
0.49732706
],
[
-0.13166586,
0.38655844... | [
-0.405891334,
-1.689357069,
-0.175068221,
-1.689357296,
-1.920918756,
-1.699751478,
-0.17506812,
-1.699751065,
-1.131848217
] | matpes-custom_67510f51969bff2ecc001900 | null | PBE | null | null | [
1.9054941086,
1.1975436607,
0.4838431257,
1.0400670218,
0.4984362018,
0.6237055017,
1.2123325578,
1.9670807997
] | null | null | [
-0.185269,
-0.153161,
-0.443266,
-0.361106,
0.299315,
0.279147,
0.298451,
0.265891
] | {
"partial_charges": [
-0.174944,
-0.135851,
-0.34193,
-0.335486,
0.276109,
0.237591,
0.258317,
0.216194
],
"bond_order_sums": [
3.575892,
3.39105,
3.530969,
3.225015,
3.876916,
3.726257,
4.051196,
3.88339
],
"spin_moments": [
0.000108,
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Cd",
"La",
"Os"
] | 3 | {
"La": 6,
"Cd": 2,
"Os": 2
} | {
"La": 3,
"Cd": 1,
"Os": 1
} | La3CdOs | ABC3 | Cd-La-Os | 290.194166 | 8.232564 | 29.019417 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.07518997,
0.04276076,
-1.23440976
],
[
-2.83804221,
5.37177642,
-1.23411441
],
[
-0.07564303,
-0.12704884,
... | -55.376916 | [
[
-0.06901184,
-0.28256236,
-0.23324282
],
[
-0.2738755,
0.19377814,
0.32279967
],
[
-0.0618311,
0.52905534,
-0.08399807
],
[
-0.13335456,
-0.71657961,
-0.11246688
],
[
-0.41789268,
-0.35437225,
0.01657808
],
[
0.46960034,
0.545... | [
-0.643760988,
-0.177351045,
0.114160443,
-0.177350914,
-0.463904436,
-0.181466555,
0.114161302,
-0.181465243,
-0.518549442
] | matpes-custom_67510f51969bff2ecc001901 | null | PBE | null | null | [
0.3728355327,
0.465572104,
0.5392386424,
0.737508356,
0.5481686021,
0.7424171876,
0.1103927401,
0.5288250894,
0.2536750499,
0.2254615171
] | null | null | [
0.120791,
0.145078,
0.037106,
0.038341,
0.051311,
0.055551,
0.05739,
0.06661,
-0.287906,
-0.284271
] | {
"partial_charges": [
0.826316,
0.81502,
0.694265,
0.658709,
0.713148,
0.659271,
-0.78056,
-0.746034,
-1.421329,
-1.418806
],
"bond_order_sums": [
3.192467,
3.070265,
3.473999,
3.500857,
3.428057,
3.3603,
3.138862,
3.096551,
5.098111,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"H",
"Ir",
"Mg"
] | 3 | {
"Mg": 36,
"H": 24,
"Ir": 12
} | {
"Mg": 3,
"H": 2,
"Ir": 1
} | Mg3H2Ir | AB2C3 | H-Ir-Mg | 1,082.85529 | 4.915998 | 15.039657 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.11326624,
-0.0137999,
0.01056426
],
[
-4.15253398,
13.09477482,
-3.00074444
],
[
0.00265329,
-0.00741174,
... | -244.980921 | [
[
-0.07814737,
0.20526591,
-0.38701277
],
[
0.34705234,
0.49601266,
-1.73083037
],
[
-0.01884805,
-0.73932723,
-0.37208694
],
[
0.97419463,
0.74940991,
-0.9243131
],
[
0.59589519,
-0.00466041,
-0.04387946
],
[
0.0569467,
0.41268... | [
-2.678091373,
0.647578862,
-0.630501083,
0.647578076,
-1.427858632,
0.046145415,
-0.630502123,
0.046145894,
-2.27474737
] | matpes-custom_67510f51969bff2ecc001902 | null | PBE | null | null | [
0.4449943701,
1.8336432737,
0.8278941315,
1.5378638097,
0.5975267391,
0.5037698183,
0.2707425348,
0.4312553386,
0.5202468311,
0.7863997727,
1.0940059173,
1.2229820414,
1.0551382433,
1.1002145403,
0.6553205242,
0.5190457625,
0.7196708545,
1.2426602217,
0.9115984466,
1.5856321472... | null | null | [
0.133184,
0.084446,
0.066586,
0.13917,
0.07242,
0.080438,
0.122935,
0.119825,
0.071612,
0.09598,
0.135024,
0.047943,
0.095725,
0.10583,
0.091868,
0.109347,
0.085401,
0.075341,
0.112628,
0.071229,
0.119207,
0.097851,
0.074274,
0.086769,
0.103783,
0.042242,
0.101752... | {
"partial_charges": [
0.888448,
0.431128,
0.418181,
0.948761,
0.290161,
0.428427,
0.977583,
0.403658,
0.490455,
1.044143,
0.262753,
0.497,
0.865896,
0.45868,
0.433318,
1.064269,
0.458689,
0.211861,
0.975024,
0.062891,
0.618093,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Ho",
"Pb",
"Tm"
] | 3 | {
"Ho": 2,
"Tm": 12,
"Pb": 4
} | {
"Ho": 1,
"Tm": 6,
"Pb": 2
} | Ho(Tm3Pb)2 | AB2C6 | Ho-Pb-Tm | 520.227458 | 10.169136 | 28.901525 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.97154391,
-0.16273679,
-0.15754664
],
[
1.37361473,
9.41804444,
1.18579624
],
[
1.37361473,
1.49033019,
... | -79.092961 | [
[
0.04540203,
0.1380598,
0.03732687
],
[
-0.46453771,
0.20152064,
-0.41825935
],
[
-0.17377872,
0.44275371,
0.38295757
],
[
0.56961619,
0.22544574,
0.33761937
],
[
0.16380349,
0.10248363,
0.52068582
],
[
0.0216529,
0.398496,
... | [
-0.517617576,
0.419204156,
0.276256824,
0.419204162,
-0.706152777,
0.1245538,
0.276256774,
0.124553816,
-0.55107006
] | matpes-custom_67510f51969bff2ecc001903 | null | PBE | null | null | [
0.1500504846,
0.6567699264,
0.6106442431,
0.6994821117,
0.5553811312,
0.5099449767,
0.5119183149,
0.7141098423,
1.0680098111,
0.2727155063,
0.4875977396,
1.6239114006,
0.5543963969,
0.7798040688,
0.4624528831,
0.5603502943,
0.7605038312,
1.7647129282
] | null | null | [
0.003775,
0.003317,
0.220603,
0.198046,
0.206714,
0.20975,
0.190915,
0.183158,
0.188263,
0.177647,
0.099625,
0.139168,
0.094666,
0.093602,
-0.480823,
-0.496916,
-0.519669,
-0.511841
] | {
"partial_charges": [
-0.098957,
-0.088796,
0.521047,
0.508587,
0.515571,
0.496849,
0.466395,
0.45213,
0.475365,
0.435777,
0.1544,
0.247968,
0.123168,
0.127778,
-1.094466,
-1.088154,
-1.093649,
-1.061012
],
"bond_order_sums": [
3.175261,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Br",
"Ir",
"Sb"
] | 3 | {
"Sb": 1,
"Ir": 1,
"Br": 1
} | {
"Sb": 1,
"Ir": 1,
"Br": 1
} | SbIrBr | ABC | Br-Ir-Sb | 68.640735 | 9.528668 | 22.880245 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.59584784,
0,
0
],
[
2.29792392,
3.98012098,
0
],
[
2.29792392,
1.32670699,
3.75249404
]
],
... | -13.737538 | [
[
-0.14943266,
-0.20160142,
0.16785745
],
[
0.20948213,
0.36984317,
-0.1159636
],
[
-0.06004947,
-0.16824175,
-0.05189385
]
] | [
0.262625037,
0.543238624,
0.328508641,
0.543238561,
-2.347500091,
0.823660777,
0.328508556,
0.82366062,
-0.650352203
] | matpes-custom_67510f51969bff2ecc001904 | null | PBE | null | null | [
0.3019095493,
0.4405840325,
0.1860220335
] | null | null | [
-0.061254,
0.091898,
-0.030644
] | {
"partial_charges": [
0.271001,
-0.319825,
0.048824
],
"bond_order_sums": [
3.57185,
4.148704,
2.689334
],
"spin_moments": [
0,
-0.000048,
-0.000008
],
"dipoles": [
[
0.01273,
0.022581,
-0.005556
],
[
0.015239,
0.03163,
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"H",
"I",
"Ir",
"Sb"
] | 4 | {
"Sb": 1,
"H": 1,
"Ir": 1,
"I": 2
} | {
"Sb": 1,
"H": 1,
"Ir": 1,
"I": 2
} | SbHIrI2 | ABCD2 | H-I-Ir-Sb | 106.090324 | 8.902833 | 21.218065 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.27515488,
0,
0
],
[
0,
5.27515488,
0
],
[
0,
0,
3.81246042
]
],
"pbc": [
true,
... | -14.074043 | [
[
0.2630079,
-0.49380006,
-0.00558939
],
[
0.10924101,
-0.33716076,
-0.13202778
],
[
-0.06526022,
-0.35537623,
-0.02118984
],
[
-0.05901502,
1.17406495,
0.07107797
],
[
-0.24797367,
0.01227211,
0.08772903
]
] | [
-1.501065433,
0.29385841,
-0.602738563,
0.293858873,
-1.259192984,
-0.036178184,
-0.602738684,
-0.036178348,
-0.752639923
] | matpes-custom_67510f51969bff2ecc001905 | null | PBE | null | null | [
0.5595023646,
0.3782093482,
0.3619394569,
1.1776940847,
0.2633209608
] | null | null | [
0.071146,
-0.037148,
-0.060156,
0.011014,
0.015144
] | {
"partial_charges": [
0.400746,
-0.176006,
-0.284451,
0.020512,
0.0392
],
"bond_order_sums": [
3.404981,
1.282664,
2.894927,
2.884686,
3.052213
],
"spin_moments": [
-0.001764,
-0.000037,
0.031178,
-0.000239,
0.001748
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Au",
"B",
"I"
] | 3 | {
"B": 36,
"Au": 18,
"I": 18
} | {
"B": 2,
"Au": 1,
"I": 1
} | B2AuI | ABC2 | Au-B-I | 1,300.94999 | 7.937803 | 18.06875 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.7203183,
-0.05808354,
0.24077397
],
[
4.76133108,
11.12575137,
0.12730419
],
[
0.370934,
3.82417724,
... | -274.598068 | [
[
-0.78746277,
-0.08064699,
-0.69761942
],
[
0.34949956,
-1.93336063,
-0.93195807
],
[
2.9288689,
2.42817771,
-0.66808922
],
[
-1.7379109,
-0.25174025,
-0.64862814
],
[
-1.9552941,
-1.93144934,
-3.10434174
],
[
-2.03321377,
-0.5... | [
-0.424986158,
0.033428,
0.200275732,
0.033429382,
-5.436120592,
-0.27167259,
0.200275923,
-0.271673495,
-5.695607341
] | matpes-custom_67510f51969bff2ecc001906 | null | PBE | null | null | [
1.0551181954,
2.1745296301,
3.8627274342,
1.8720111949,
4.1461559557,
2.1213324783,
1.6074452625,
1.2125868057,
3.5340181142,
1.6919865887,
2.3500507906,
1.603168296,
0.6780719403,
1.2910863866,
3.7357679206,
2.180067497,
3.7836417133,
3.0425075279,
0.4215656853,
3.0769524848,
... | null | null | [
-0.280148,
-0.408519,
-0.384851,
-0.261296,
-0.398234,
-0.25934,
-0.304011,
-0.38319,
-0.338957,
-0.345346,
-0.284327,
-0.216353,
-0.196467,
-0.272221,
-0.434078,
-0.224885,
-0.306899,
-0.319177,
-0.32779,
-0.242355,
-0.34502,
-0.361207,
-0.23767,
-0.225642,
-0.260255... | {
"partial_charges": [
-0.079393,
-0.189462,
-0.11266,
-0.09606,
-0.140349,
-0.102187,
-0.132585,
-0.150014,
-0.149869,
-0.152716,
-0.067739,
-0.091981,
-0.027096,
-0.134755,
-0.159368,
-0.093782,
-0.127854,
-0.113503,
-0.135811,
-0.05493... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"As",
"Br",
"Ta"
] | 3 | {
"Ta": 1,
"As": 1,
"Br": 2
} | {
"Ta": 1,
"As": 1,
"Br": 2
} | TaAsBr2 | ABC2 | As-Br-Ta | 115.850694 | 5.958089 | 28.962674 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9938879,
-0.00487498,
0.01121488
],
[
3.84451292,
3.18726537,
0.01121488
],
[
2.4072544,
0.86676577,
... | -21.126382 | [
[
0.86845534,
-0.83755683,
1.21434413
],
[
-0.34030173,
-0.04578883,
0.09807285
],
[
-0.68377451,
0.87715123,
-0.8355794
],
[
0.15562089,
0.00619443,
-0.47683758
]
] | [
0.743403674,
0.162787837,
-2.245921458,
0.162787253,
-0.250712314,
2.377507134,
-2.245921655,
2.377508922,
-1.080714053
] | matpes-custom_67510f51969bff2ecc001907 | null | PBE | null | null | [
1.7118258636,
0.3570996616,
1.3910912244,
0.5016276608
] | null | null | [
0.529016,
-0.341453,
-0.090632,
-0.096931
] | {
"partial_charges": [
0.630339,
-0.422509,
-0.086803,
-0.121026
],
"bond_order_sums": [
4.806806,
3.363915,
1.965686,
1.766279
],
"spin_moments": [
0.049678,
0.062595,
0.018294,
0.015252
],
"dipoles": [
[
-0.065751,
-0.055547,
0.018312... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"Cd",
"In",
"Sn"
] | 3 | {
"Cd": 6,
"In": 2,
"Sn": 6
} | {
"Cd": 3,
"In": 1,
"Sn": 3
} | Cd3InSn3 | AB3C3 | Cd-In-Sn | 513.764912 | 5.224242 | 36.697494 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.00918171,
0,
0
],
[
0,
8.00918171,
0
],
[
0,
0,
8.00918171
]
],
"pbc": [
true,
... | -26.99126 | [
[
-0.5871149,
-0.00837882,
0.04432283
],
[
-0.01269225,
0.18338132,
-0.52523266
],
[
0.0428623,
0.43248823,
0.37495854
],
[
0.82439066,
0.36022588,
0.49179368
],
[
0.37043369,
0.1144876,
-0.99240702
],
[
0.36849925,
-0.07463307,... | [
-1.473774919,
0.506306716,
0.058313997,
0.506306727,
-0.018252699,
0.121175365,
0.058313836,
0.121175301,
-1.253248237
] | matpes-custom_67510f51969bff2ecc001908 | null | PBE | null | null | [
0.588845161,
0.5564702587,
0.574001004,
1.0253017451,
1.0654577526,
0.4033751749,
0.0438515969,
0.1114714831,
0.4936531996,
0.5019238993,
0.2288485618,
0.8482863192,
1.2747492957,
0.5381271382
] | null | null | [
0.181738,
0.18091,
0.202751,
0.212678,
0.194188,
0.187337,
0.217848,
0.218684,
-0.246273,
-0.233454,
-0.285667,
-0.255333,
-0.277822,
-0.297585
] | {
"partial_charges": [
0.04145,
0.041648,
0.056541,
0.054628,
0.047944,
0.058825,
0.28515,
0.287492,
-0.143526,
-0.129813,
-0.14867,
-0.129526,
-0.150724,
-0.171419
],
"bond_order_sums": [
3.006875,
3.02712,
3.213325,
3.357099,
3.163472,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Au",
"N",
"Ni",
"Ta"
] | 4 | {
"Ta": 12,
"Ni": 24,
"Au": 12,
"N": 12
} | {
"Ta": 1,
"Ni": 2,
"Au": 1,
"N": 1
} | TaNi2AuN | ABCD2 | Au-N-Ni-Ta | 1,021.399693 | 9.93608 | 17.023328 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.36577896,
0,
0
],
[
0,
11.64415332,
0
],
[
0,
0,
9.36577896
]
],
"pbc": [
true,
... | -364.494424 | [
[
0.86903373,
-2.72046101,
-0.38236524
],
[
0.27889057,
0.66146713,
1.05154473
],
[
-0.17736287,
3.31442362,
-0.85715221
],
[
-1.02916013,
-2.145988,
-0.31649223
],
[
-0.91433617,
0.19089665,
-1.05784053
],
[
0.40565579,
0.70243... | [
-4.779244752,
-0.752543169,
-0.33091137,
-0.752543892,
4.888273715,
-1.059371337,
-0.330909336,
-1.059371677,
-1.242281645
] | matpes-custom_67510f51969bff2ecc001909 | null | PBE | null | null | [
2.8813765647,
1.273210522,
3.4280565094,
2.4009586421,
1.4111976296,
1.8355531348,
2.0667697003,
4.1770794857,
1.5794130066,
2.4680758475,
1.6823391163,
3.623271425,
2.1273610918,
1.4820178667,
3.1666839508,
3.4616065977,
2.4629434877,
1.0199515317,
0.7666387649,
3.9938560637,
... | null | null | [
0.524481,
0.550301,
0.612864,
0.361271,
0.498504,
0.655371,
0.704926,
0.659735,
0.519692,
0.443006,
0.391905,
0.540321,
0.105921,
0.069553,
-0.040297,
0.050732,
0.033377,
-0.050088,
0.027221,
-0.033421,
0.178761,
0.007266,
0.13597,
-0.019855,
0.004437,
-0.010958,
... | {
"partial_charges": [
0.783646,
0.871369,
0.893645,
0.663989,
0.785956,
0.871371,
0.855405,
0.913808,
0.851921,
0.817705,
0.667679,
0.841899,
0.010438,
-0.057364,
-0.251832,
-0.099611,
-0.06293,
-0.222783,
-0.103511,
-0.191346,
-0.03... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Mg",
"Zr"
] | 2 | {
"Mg": 5,
"Zr": 7
} | {
"Mg": 5,
"Zr": 7
} | Mg5Zr7 | A5B7 | Mg-Zr | 274.282685 | 4.601691 | 22.85689 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.06387398,
0,
0.74097498
],
[
0.90463017,
7.93360342,
2.9643527
],
[
-1.12153489,
0.95293088,
11.34238... | -65.712726 | [
[
-0.03603646,
-0.27112951,
1.45007834
],
[
-0.48456534,
1.08408776,
-0.22608653
],
[
-0.17977963,
-0.62905327,
-0.4221584
],
[
0.30647635,
0.08583064,
0.65376006
],
[
0.62138279,
-1.3683214,
0.50723475
],
[
-0.17141566,
0.64222... | [
0.171922948,
-0.202817504,
0.026972686,
-0.202817391,
0.178075284,
0.371250848,
0.026972538,
0.371251122,
-0.749244023
] | matpes-custom_67510f51969bff2ecc00190a | null | PBE | null | null | [
1.4756480033,
1.2087865648,
0.7786182932,
0.7271154433,
1.5860980793,
0.9906117354,
1.1013693428,
0.4146012309,
0.7548346813,
0.7787638026,
0.8554929934,
0.986749982
] | null | null | [
-0.055295,
-0.025082,
0.011763,
-0.052451,
-0.041485,
0.0368,
0.008882,
-0.027632,
0.037273,
0.044923,
0.02329,
0.039014
] | {
"partial_charges": [
0.130221,
0.125298,
0.083481,
0.131757,
0.148662,
-0.131861,
-0.073437,
-0.03684,
-0.143498,
-0.069329,
-0.081968,
-0.082486
],
"bond_order_sums": [
2.26143,
2.214646,
2.106809,
2.146682,
2.197297,
3.929778,
3.9942,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ir",
"Na",
"Te",
"Y"
] | 4 | {
"Na": 12,
"Y": 12,
"Te": 24,
"Ir": 12
} | {
"Na": 1,
"Y": 1,
"Te": 2,
"Ir": 1
} | NaYTe2Ir | ABCD2 | Ir-Na-Te-Y | 1,650.971632 | 6.750646 | 27.516194 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.61406348,
0,
0
],
[
0,
14.65467696,
0
],
[
0,
0,
10.61406348
]
],
"pbc": [
true,... | -273.162601 | [
[
2.51991651,
-0.92301421,
-0.73984963
],
[
0.19209192,
-1.1499849,
0.44521489
],
[
0.50574868,
-2.07348412,
-0.12539422
],
[
0.4356514,
-0.50726338,
-0.61951001
],
[
-0.33813821,
-1.01063307,
0.71365722
],
[
1.75580422,
0.64456... | [
-2.555140762,
-0.369822259,
0.710136992,
-0.369822681,
-0.98785764,
0.2457303,
0.710136946,
0.245730502,
-2.818239914
] | matpes-custom_67510f51969bff2ecc00190b | null | PBE | null | null | [
2.7837585966,
1.2480307986,
2.1379527202,
0.9115376742,
1.2825846089,
2.894586654,
1.7203263325,
0.9027017164,
1.6054315495,
2.6052511553,
2.6139854072,
2.1231558218,
0.7505890049,
1.9098406638,
0.47169693,
0.4959237499,
1.7224825357,
0.2452559663,
1.2162507006,
1.4577066678,
... | null | null | [
0.455952,
0.266301,
0.342761,
0.328863,
0.326528,
0.43609,
0.316784,
0.287991,
0.282004,
0.341368,
0.283968,
0.430951,
0.38015,
0.43189,
0.355032,
0.39602,
0.395105,
0.406943,
0.262739,
0.392646,
0.362824,
0.415136,
0.205348,
0.088794,
-0.214557,
-0.237117,
-0.246... | {
"partial_charges": [
0.675818,
0.613925,
0.65687,
0.656812,
0.619283,
0.654265,
0.649859,
0.658706,
0.643786,
0.660715,
0.609464,
0.647289,
0.926528,
1.088002,
1.00923,
1.088992,
1.145453,
1.154332,
0.941419,
1.062238,
0.969749,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Cu",
"La",
"Si"
] | 3 | {
"La": 18,
"Cu": 12,
"Si": 24
} | {
"La": 3,
"Cu": 2,
"Si": 4
} | La3(CuSi2)2 | A2B3C4 | Cu-La-Si | 1,159.566874 | 5.637778 | 21.473461 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.43394937,
0,
0
],
[
-4.14464978,
11.05426192,
-2.16781378
],
[
0,
0.42140441,
8.35375577
]
... | -288.866435 | [
[
-0.97957364,
-0.72891607,
1.78271561
],
[
0.03123432,
-1.85704253,
-0.08596537
],
[
-0.55277079,
1.4534895,
-0.28610835
],
[
0.35815581,
0.55783921,
-0.73128064
],
[
0.59291734,
-1.19320204,
0.01363724
],
[
-0.2818738,
-1.2095... | [
-3.516586724,
0.227510406,
-0.277428618,
0.22751048,
-4.597560035,
1.001832593,
-0.277428707,
1.001832486,
-3.27484601
] | matpes-custom_67510f51969bff2ecc00190c | null | PBE | null | null | [
2.160777198,
1.8592935717,
1.5811531427,
0.9870316828,
1.3324669056,
1.3067834449,
0.7425992694,
2.703303506,
1.6049064865,
1.5533190186,
0.9129287038,
4.0887622968,
1.424535349,
3.3098502735,
1.3911411021,
1.7672308955,
2.2311074262,
0.6585419788,
1.504521407,
1.2486033178,
... | null | null | [
0.589723,
0.625367,
0.551857,
0.531425,
0.62448,
0.550705,
0.552092,
0.686853,
0.595267,
0.653997,
0.506168,
0.703642,
0.650092,
0.741544,
0.604127,
0.526996,
0.681735,
0.597317,
0.270545,
0.239791,
0.375564,
0.269704,
0.298749,
0.336902,
0.280996,
0.367231,
0.425... | {
"partial_charges": [
1.065759,
0.995524,
0.956569,
0.94752,
0.994584,
0.955701,
0.933783,
1.058214,
0.961814,
1.071047,
0.907488,
1.036888,
1.032371,
1.006272,
1.084036,
0.959303,
1.06347,
0.963865,
-0.274403,
-0.242908,
-0.178072,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Li",
"Pm",
"Se",
"Sn"
] | 4 | {
"Li": 1,
"Pm": 2,
"Sn": 1,
"Se": 4
} | {
"Li": 1,
"Pm": 2,
"Sn": 1,
"Se": 4
} | LiPm2SnSe4 | ABC2D4 | Li-Pm-Se-Sn | 209.335555 | 5.802499 | 26.166944 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1804334,
-0.00000186,
-0.00000164
],
[
0.00004433,
7.36672357,
-0.21155069
],
[
0.00003881,
2.52615027,
... | -39.965079 | [
[
0.00262181,
0.00469005,
0.0071555
],
[
0.00451589,
0.11153404,
0.10841675
],
[
-0.06017262,
0.0565722,
-0.07570707
],
[
0.00251126,
-0.03685074,
0.01030057
],
[
0.03282833,
0.03263356,
-0.04986459
],
[
0.01153614,
-0.14711855,... | [
0.272403465,
-0.055123104,
0.063929059,
-0.055123188,
0.053661423,
-0.097121135,
0.063929014,
-0.097121028,
-0.026579871
] | matpes-custom_67510f51969bff2ecc00190d | null | PBE | null | null | [
0.0089482756,
0.1556098552,
0.1120389149,
0.0383456022,
0.0680376794,
0.1512439663,
0.0738368594,
0.0586322593
] | null | null | [
0.183001,
0.579132,
0.591593,
0.276328,
-0.390653,
-0.385282,
-0.423808,
-0.430312
] | {
"partial_charges": [
0.844753,
1.373537,
1.393817,
0.92467,
-1.100279,
-1.104414,
-1.160646,
-1.171438
],
"bond_order_sums": [
0.358074,
2.88579,
2.964631,
2.690416,
2.73513,
2.684468,
2.49623,
2.503487
],
"spin_moments": [
-0.000036,
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"P",
"Se",
"Ti"
] | 3 | {
"Ti": 2,
"P": 2,
"Se": 2
} | {
"Ti": 1,
"P": 1,
"Se": 1
} | TiPSe | ABC | P-Se-Ti | 117.520107 | 4.459396 | 19.586684 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.52646932,
-0.00132297,
0.56392989
],
[
1.71581047,
3.08084312,
0.56087262
],
[
0.01580164,
0.01082665,
... | -37.590637 | [
[
-0.79747332,
-0.81186865,
0.59054389
],
[
0.34291907,
-0.33575708,
0.26114642
],
[
0.80156128,
0.84489217,
-0.53423386
],
[
-0.73318862,
-0.22313555,
0.82841409
],
[
0.21685364,
0.07894981,
-0.54870063
],
[
0.16932795,
0.44691... | [
-3.372071256,
-1.388875254,
0.976995425,
-1.388875214,
-0.915604075,
1.949270467,
0.976992862,
1.949270001,
0.253421107
] | matpes-custom_67510f51969bff2ecc00190e | null | PBE | null | null | [
1.282121869,
0.5463732772,
1.2813075672,
1.1285499239,
0.5952570496,
0.7648664719
] | null | null | [
0.756183,
0.800026,
-0.474197,
-0.466338,
-0.290581,
-0.325095
] | {
"partial_charges": [
0.953566,
1.028624,
-0.4955,
-0.49339,
-0.473352,
-0.519948
],
"bond_order_sums": [
3.306628,
3.329586,
4.36468,
4.328363,
2.284232,
2.444753
],
"spin_moments": [
0.001676,
0.000114,
0.000598,
0.000126,
0.000259,
-0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Br",
"Co",
"Os"
] | 3 | {
"Co": 32,
"Os": 16,
"Br": 16
} | {
"Co": 2,
"Os": 1,
"Br": 1
} | Co2OsBr | ABC2 | Br-Co-Os | 883.454408 | 11.668556 | 13.803975 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.11353254,
0.04008106,
-0.01400946
],
[
-2.71639014,
8.6993854,
-0.01400946
],
[
0.01643156,
0.022448,
... | -359.959614 | [
[
-1.64204615,
1.86565798,
1.20520212
],
[
0.34975384,
0.37550471,
-0.63652836
],
[
-2.55234072,
0.90330632,
1.32159352
],
[
-0.4024769,
-0.80009519,
-0.79322596
],
[
0.81315571,
-1.20191381,
-1.30252507
],
[
-0.896094,
-0.10594... | [
-17.590341391,
-1.749886271,
-0.17156375,
-1.749885757,
-15.91301065,
-1.877034549,
-0.171567647,
-1.877035719,
-14.262019552
] | matpes-custom_67510f51969bff2ecc00190f | null | PBE | null | null | [
2.7621562966,
0.817618425,
3.0128084723,
1.1963893144,
1.9499719417,
1.2057555274,
0.6779545104,
2.5710920139,
3.5134611449,
2.3291184757,
1.0481286615,
2.2019849904,
0.9364927169,
0.905277758,
3.8779544965,
1.8682853642,
4.8795659622,
2.0519812219,
2.3857502657,
1.0941812933,
... | null | null | [
0.07344,
0.02947,
0.065769,
0.038089,
0.059974,
0.026157,
0.040066,
0.053928,
0.012628,
0.030887,
0.041659,
0.052087,
0.019955,
0.072854,
0.069092,
0.044467,
0.040439,
0.055654,
0.04585,
0.055721,
0.054623,
0.07998,
0.023359,
0.093987,
0.042741,
0.077255,
0.048087... | {
"partial_charges": [
0.101262,
-0.008983,
0.129918,
0.049367,
0.094964,
0.032602,
0.067035,
0.066319,
0.073624,
0.050276,
0.042134,
0.061726,
-0.014355,
0.097957,
0.035937,
0.082286,
0.078721,
0.121505,
0.129418,
0.033143,
0.057396,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Au",
"Ca",
"Pb",
"Tm"
] | 4 | {
"Ca": 1,
"Tm": 1,
"Pb": 1,
"Au": 1
} | {
"Ca": 1,
"Tm": 1,
"Pb": 1,
"Au": 1
} | CaTmPbAu | ABCD | Au-Ca-Pb-Tm | 102.940065 | 9.891264 | 25.735016 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.26057413,
0,
0
],
[
2.63028706,
4.55579083,
0
],
[
2.63028706,
1.51859694,
4.29524079
]
],
... | -15.49231 | [
[
-0.9942632,
0.35267443,
0.11685664
],
[
-0.36586231,
-0.32873508,
-0.74221078
],
[
0.80542869,
0.0560449,
0.68541554
],
[
0.55469682,
-0.07998426,
-0.0600614
]
] | [
-2.744041861,
-0.254908865,
0.051357859,
-0.254908709,
-1.81286901,
-0.538193115,
0.051358246,
-0.538193677,
-2.372737909
] | matpes-custom_67510f51969bff2ecc001910 | null | PBE | null | null | [
1.0614113429,
0.8903925116,
1.059080199,
0.5636429861
] | null | null | [
0.042521,
0.431384,
-0.456627,
-0.017278
] | {
"partial_charges": [
1.094855,
1.208525,
-1.23489,
-1.06849
],
"bond_order_sums": [
1.754554,
2.621361,
3.416311,
2.826539
],
"spin_moments": [
0.000028,
0.000018,
0.000025,
0.000023
],
"dipoles": [
[
0.025421,
0.005959,
0.018763
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Mn",
"Ru",
"Ta"
] | 3 | {
"Ta": 1,
"Mn": 2,
"Ru": 1
} | {
"Ta": 1,
"Mn": 2,
"Ru": 1
} | TaMn2Ru | ABC2 | Mn-Ru-Ta | 55.835139 | 11.654941 | 13.958785 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.0336062,
3.0336062
],
[
3.0336062,
0,
3.0336062
],
[
3.0336062,
3.0336062,
0
]
],
"p... | -38.758536 | [
[
0.22517581,
-0.12494278,
1.20151315
],
[
-0.22910461,
-0.14589936,
-0.47017729
],
[
0.42961487,
0.47452358,
-0.03475828
],
[
-0.42568606,
-0.20368144,
-0.69657758
]
] | [
-1.292933709,
-0.37619801,
-0.174598743,
-0.376198175,
-1.02283069,
-0.26261211,
-0.1745914,
-0.262608627,
-1.603522008
] | matpes-custom_67510f51969bff2ecc001911 | null | PBE | null | null | [
1.2287996962,
0.5429937657,
0.6410535879,
0.8413768927
] | null | null | [
0.072227,
-0.118901,
-0.120595,
0.16727
] | {
"partial_charges": [
0.429712,
-0.088316,
-0.099068,
-0.242328
],
"bond_order_sums": [
4.980206,
4.111933,
4.144065,
4.733242
],
"spin_moments": [
-0.556492,
2.171268,
2.040441,
0.52605
],
"dipoles": [
[
0.00655,
-0.004215,
0.042301
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Co",
"Hg",
"Na",
"Ta"
] | 4 | {
"Na": 1,
"Ta": 2,
"Co": 1,
"Hg": 1
} | {
"Na": 1,
"Ta": 2,
"Co": 1,
"Hg": 1
} | NaTa2CoHg | ABCD2 | Co-Hg-Na-Ta | 94.281728 | 11.349663 | 18.856346 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.71000506,
0,
0
],
[
0,
4.24995946,
0
],
[
0,
0,
4.71000506
]
],
"pbc": [
true,
... | -22.316897 | [
[
-0.43234686,
1.13369517,
1.39611022
],
[
0.34165522,
-0.80615479,
-4.39966906
],
[
-0.50618922,
-0.77053414,
1.31803961
],
[
0.59528257,
0.5736952,
1.71587763
],
[
0.00159828,
-0.13070145,
-0.0303584
]
] | [
-2.076256615,
-0.131225624,
-1.831694373,
-0.131224729,
7.340323315,
-1.285391879,
-1.831690735,
-1.285389948,
-7.267889484
] | matpes-custom_67510f51969bff2ecc001912 | null | PBE | null | null | [
1.84967897,
4.485944903,
1.6084709512,
1.9046583845,
0.1341903722
] | null | null | [
0.758252,
-0.354921,
-0.2951,
-0.252456,
0.144225
] | {
"partial_charges": [
0.783583,
-0.042804,
-0.072136,
-0.577186,
-0.091457
],
"bond_order_sums": [
1.77216,
4.15151,
4.005883,
3.272174,
3.111561
],
"spin_moments": [
-0.003315,
-0.096863,
-0.041687,
1.073989,
-0.010788
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ba",
"Hg",
"O"
] | 3 | {
"Ba": 1,
"Hg": 1,
"O": 2
} | {
"Ba": 1,
"Hg": 1,
"O": 2
} | BaHgO2 | ABC2 | Ba-Hg-O | 73.752038 | 8.328714 | 18.438009 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.46963348,
0.0002957,
0.0000305
],
[
-0.00160015,
3.469716,
-0.00046756
],
[
-1.73466592,
-1.73101772,
... | -16.84041 | [
[
-1.11958579,
1.05987303,
-0.33542976
],
[
0.27617869,
-0.11447573,
-0.50648354
],
[
0.55511097,
-0.87718022,
0.86656872
],
[
0.28829613,
-0.06821707,
-0.02465541
]
] | [
-4.389831722,
3.441294949,
-2.197070319,
3.441295053,
-4.672454365,
1.093937368,
-2.197068888,
1.093938516,
-3.849423108
] | matpes-custom_67510f51969bff2ecc001913 | null | PBE | null | null | [
1.5777567318,
0.588136836,
1.3522332173,
0.2972812077
] | null | null | [
0.766898,
0.605674,
-0.729204,
-0.643368
] | {
"partial_charges": [
1.298765,
0.649398,
-0.986128,
-0.962035
],
"bond_order_sums": [
2.276571,
2.605164,
1.878187,
1.921224
],
"spin_moments": [
-0.000003,
-0.000003,
0.000008,
-0.000002
],
"dipoles": [
[
0.129111,
-0.120833,
0.04402... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Cr",
"Rh",
"Ta"
] | 3 | {
"Ta": 2,
"Cr": 4,
"Rh": 2
} | {
"Ta": 1,
"Cr": 2,
"Rh": 1
} | TaCr2Rh | ABC2 | Cr-Rh-Ta | 121.042334 | 10.641446 | 15.130292 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.91875034,
0,
0
],
[
0,
6.91875034,
0
],
[
3.45937517,
3.45937517,
2.5286107
]
],
"pbc":... | -71.443112 | [
[
-2.17878724,
-0.01044556,
-0.4288497
],
[
1.51654243,
-0.54836959,
-0.32807796
],
[
0.736986,
0.47070329,
0.22099597
],
[
0.95467449,
0.78543975,
-0.16680649
],
[
-0.01016829,
0.46047919,
-0.07900138
],
[
0.06536975,
-0.711861... | [
-2.098265828,
1.082574373,
-0.347907321,
1.082575756,
-0.070024616,
1.661918773,
-0.347906514,
1.66191842,
-2.235433572
] | matpes-custom_67510f51969bff2ecc001914 | null | PBE | null | null | [
2.2206159083,
1.645674724,
0.901969606,
1.2474547638,
0.4673175543,
0.7593527845,
0.901882245,
0.8527978218
] | null | null | [
-0.140275,
-0.142881,
0.119864,
0.120347,
0.094384,
0.143144,
-0.100627,
-0.093956
] | {
"partial_charges": [
0.077874,
0.073339,
0.244001,
0.215742,
0.195729,
0.208864,
-0.515101,
-0.500447
],
"bond_order_sums": [
5.425451,
5.413093,
4.196685,
4.030405,
4.239824,
3.751178,
5.149837,
5.089888
],
"spin_moments": [
-0.008834,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Bi",
"Cd",
"Np"
] | 3 | {
"Np": 1,
"Cd": 1,
"Bi": 1
} | {
"Np": 1,
"Cd": 1,
"Bi": 1
} | NpCdBi | ABC | Bi-Cd-Np | 82.92148 | 11.182033 | 27.640493 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2764211,
0,
0
],
[
0,
3.2764211,
0
],
[
-1.63821055,
-1.63821055,
7.72445089
]
],
"pbc"... | -15.540433 | [
[
0.23925616,
-0.01189113,
0.55592241
],
[
-0.25693976,
0.0097277,
-0.07016426
],
[
0.0176836,
0.00216343,
-0.48575815
]
] | [
2.83589862,
0.065098441,
-1.240850809,
0.065013632,
2.698596401,
0.030026835,
-1.243180196,
0.030071832,
-0.044117768
] | matpes-custom_67510f51969bff2ecc001915 | null | PBE | null | null | [
0.6053384467,
0.2665252179,
0.4860847359
] | null | null | [
0.01949,
0.077856,
-0.097346
] | {
"partial_charges": [
0.204735,
-0.10123,
-0.103506
],
"bond_order_sums": [
4.176605,
2.515555,
3.084886
],
"spin_moments": [
-0.073349,
-0.007877,
-0.004426
],
"dipoles": [
[
0.00882,
-0.001546,
-0.026725
],
[
-0.010656,
-0.00... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cr",
"Hg",
"Rh"
] | 3 | {
"Cr": 3,
"Hg": 1,
"Rh": 1
} | {
"Cr": 3,
"Hg": 1,
"Rh": 1
} | Cr3HgRh | ABC3 | Cr-Hg-Rh | 122.713546 | 6.217657 | 24.542709 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.96932616,
0,
0
],
[
0,
4.96932616,
0
],
[
0,
0,
4.96932616
]
],
"pbc": [
true,
... | -26.430307 | [
[
0.44071666,
-0.4257212,
0.16355305
],
[
0.19888314,
0.03133523,
-1.71319635
],
[
1.32773034,
0.41397001,
0.34070225
],
[
-1.84219737,
0.11967841,
1.30438227
],
[
-0.12513277,
-0.13926244,
-0.09544122
]
] | [
-0.333104943,
0.028228823,
0.075762516,
0.028228436,
0.369786891,
-0.000206616,
0.075761865,
-0.00020696,
-0.789662508
] | matpes-custom_67510f51969bff2ecc001916 | null | PBE | null | null | [
0.6342076274,
1.7249864155,
1.43189282,
2.2604042068,
0.2101458156
] | null | null | [
0.114719,
0.11542,
0.113912,
-0.129519,
-0.214532
] | {
"partial_charges": [
0.505227,
0.518893,
0.50472,
-0.774125,
-0.754715
],
"bond_order_sums": [
2.626239,
2.636578,
2.649428,
5.086151,
2.147165
],
"spin_moments": [
4.030411,
4.027552,
4.027529,
0.568694,
-0.662597
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ho",
"Mn",
"Ni",
"Th"
] | 4 | {
"Ho": 1,
"Th": 1,
"Mn": 1,
"Ni": 1
} | {
"Ho": 1,
"Th": 1,
"Mn": 1,
"Ni": 1
} | HoThMnNi | ABCD | Ho-Mn-Ni-Th | 83.55469 | 10.147497 | 20.888672 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.90714182,
0,
0
],
[
2.45357091,
4.24970948,
0
],
[
2.45357091,
1.41656983,
4.00666452
]
],
... | -26.261718 | [
[
0.87171657,
0.1970737,
0.39148348
],
[
-0.13769081,
-0.85010189,
-0.08821334
],
[
-0.0967419,
0.39971335,
0.01201588
],
[
-0.63728386,
0.25331485,
-0.31528602
]
] | [
-3.714135209,
-0.763629462,
0.493383645,
-0.763626347,
-3.401975567,
-0.714291159,
0.49338313,
-0.714292325,
-3.078961117
] | matpes-custom_67510f51969bff2ecc001917 | null | PBE | null | null | [
0.9756982816,
0.8656867655,
0.4114293849,
0.7547876561
] | null | null | [
0.261173,
0.04346,
-0.224371,
-0.080261
] | {
"partial_charges": [
0.948078,
0.738663,
-0.771362,
-0.915379
],
"bond_order_sums": [
3.139584,
4.733045,
3.715005,
3.618791
],
"spin_moments": [
-0.204132,
-0.235945,
2.896858,
0.075242
],
"dipoles": [
[
-0.022217,
0.003799,
-0.00888... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ca",
"Cl",
"Pt",
"Re"
] | 4 | {
"Ca": 12,
"Re": 12,
"Pt": 24,
"Cl": 12
} | {
"Ca": 1,
"Re": 1,
"Pt": 2,
"Cl": 1
} | CaRePt2Cl | ABCD2 | Ca-Cl-Pt-Re | 1,243.439615 | 10.446977 | 20.723994 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.01260142,
0,
0
],
[
0,
9.49901166,
0
],
[
0,
0,
9.34173428
]
],
"pbc": [
true,
... | -282.35144 | [
[
0.25066672,
0.27462937,
-0.85246298
],
[
-0.31631881,
-0.04059509,
0.88798758
],
[
0.79905882,
0.85604476,
0.37320477
],
[
1.27009627,
-0.1880958,
-0.55940572
],
[
-0.93177315,
-0.33045982,
-0.11662149
],
[
0.19155151,
-0.9071... | [
-8.90449025,
1.247416663,
0.432103236,
1.247416471,
-2.055553538,
-0.567938504,
0.432104325,
-0.567939965,
-10.010011162
] | matpes-custom_67510f51969bff2ecc001918 | null | PBE | null | null | [
0.9300259285,
0.9435186766,
1.2290603847,
1.4005210904,
0.9954925754,
0.9518503593,
1.1477336326,
0.5266027181,
1.5173593488,
2.244071167,
0.8240423436,
2.4526013876,
1.8272413054,
2.1369056234,
1.1679107602,
0.3074601646,
2.7705750186,
2.0150237963,
1.1486442103,
1.0499984783,... | null | null | [
-0.001757,
-0.013091,
0.024714,
0.003715,
0.058259,
0.053379,
0.070447,
0.137142,
0.021823,
-0.049167,
-0.004397,
0.009365,
-0.060759,
-0.024742,
-0.014965,
-0.045024,
-0.085352,
-0.111359,
-0.03527,
-0.074528,
-0.132021,
-0.074423,
-0.066283,
-0.139519,
0.159069,
0... | {
"partial_charges": [
0.996337,
0.945507,
0.971362,
0.940854,
0.933394,
0.998267,
0.96268,
0.999735,
0.936058,
0.916911,
0.957942,
0.913469,
-0.489757,
-0.312564,
-0.38538,
-0.406811,
-0.458665,
-0.528548,
-0.383799,
-0.46357,
-0.571... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ca",
"Hg",
"N",
"Se"
] | 4 | {
"Ca": 12,
"Hg": 12,
"Se": 12,
"N": 24
} | {
"Ca": 1,
"Hg": 1,
"Se": 1,
"N": 2
} | CaHgSeN2 | ABCD2 | Ca-Hg-N-Se | 1,501.111349 | 4.614758 | 25.018522 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.73885547,
0,
0
],
[
0,
9.15923698,
0
],
[
0,
0,
11.92897306
]
],
"pbc": [
true,
... | -213.189297 | [
[
1.01529448,
0.52271311,
0.09882706
],
[
-0.2286522,
0.45168442,
-1.20192309
],
[
-0.02471218,
0.6775581,
-0.51583654
],
[
0.20843543,
-0.94503782,
0.26336222
],
[
2.60014371,
-2.51427516,
1.37710726
],
[
-0.55488618,
-0.553550... | [
3.225485883,
1.332189039,
-0.819800927,
1.332236874,
1.736927045,
0.965855974,
-0.819826001,
0.965863203,
-0.007852852
] | matpes-custom_67510f51969bff2ecc001919 | null | PBE | null | null | [
1.1462192915,
1.3041931445,
0.8519289916,
1.0029463937,
3.8702391784,
0.8005089672,
0.3294269736,
1.5229808949,
0.9172668474,
1.208669527,
0.7027743537,
0.5007417387,
2.2771682585,
1.0458127002,
4.5487869268,
0.7185963517,
2.5992714805,
1.2674060369,
4.3716923098,
5.0572686834,... | null | null | [
0.616318,
0.565416,
0.694215,
0.611168,
0.784335,
0.534636,
0.513967,
0.480658,
0.547212,
0.495979,
0.580904,
0.500596,
0.438837,
0.353069,
0.508863,
0.376237,
0.322281,
0.534677,
0.429399,
0.545476,
0.178408,
0.635518,
0.222971,
0.435821,
-0.126765,
-0.330369,
-0... | {
"partial_charges": [
1.332833,
1.194419,
1.285822,
1.188085,
1.248964,
1.281923,
1.242477,
1.208502,
1.263125,
1.163189,
1.230653,
1.197693,
0.426937,
0.322501,
0.435606,
0.281667,
0.154289,
0.473192,
0.370577,
0.448873,
0.057799,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Ba",
"C"
] | 2 | {
"Ba": 1,
"C": 5
} | {
"Ba": 1,
"C": 5
} | BaC5 | AB5 | Ba-C | 103.034725 | 3.181044 | 17.172454 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.34783891,
-7.66235131,
0
],
[
1.34783891,
7.66235131,
0
],
[
0,
0,
4.98831157
]
],
"pbc... | -39.513924 | [
[
0.24502008,
-0.97613324,
0.16280567
],
[
0.16117575,
0.87897716,
0.04885559
],
[
0.22300097,
-0.55847711,
-0.47273474
],
[
-0.08446855,
0.99875253,
-0.62833209
],
[
-0.28606909,
0.57683156,
0.58728111
],
[
-0.25865915,
-0.9199... | [
-8.780693061,
-0.307580472,
-0.448480665,
-0.307583637,
0.889928208,
-0.323691408,
-0.448479575,
-0.323691336,
-3.710212753
] | matpes-custom_67510f51969bff2ecc00191a | null | PBE | null | null | [
1.0194982236,
0.8949666691,
0.764921074,
1.1829804595,
0.8714753439,
1.0022441836
] | null | null | [
0.611056,
-0.115652,
-0.031317,
-0.305799,
-0.026537,
-0.13175
] | {
"partial_charges": [
0.881027,
-0.159352,
-0.094287,
-0.568312,
-0.046123,
-0.012953
],
"bond_order_sums": [
3.12187,
3.812751,
4.00924,
2.855982,
3.926102,
4.571012
],
"spin_moments": [
0.05138,
0.048443,
-0.001772,
0.193554,
-0.004107,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"P",
"Se",
"Sn"
] | 3 | {
"Sn": 12,
"P": 12,
"Se": 36
} | {
"Sn": 1,
"P": 1,
"Se": 3
} | SnPSe3 | ABC3 | P-Se-Sn | 1,706.806856 | 4.513018 | 28.446781 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.65989932,
0,
0
],
[
0,
10.43993288,
0
],
[
0,
0,
10.43993288
]
],
"pbc": [
true,... | -200.632341 | [
[
0.00013103,
-0.04234818,
-2.47875672
],
[
0.3275963,
1.13194727,
1.31489388
],
[
-0.0479548,
-1.17684689,
2.22781299
],
[
-1.05313097,
-1.77350615,
-1.79133245
],
[
-1.99594016,
1.12988166,
-1.28185734
],
[
0.08634981,
-1.7727... | [
-11.357455128,
-0.284070666,
1.113793842,
-0.284071607,
-9.245327583,
-0.020326084,
1.113793825,
-0.020325542,
-10.10481538
] | matpes-custom_67510f51969bff2ecc00191b | null | PBE | null | null | [
2.4791184446,
1.7656641452,
2.5200037666,
2.7319005931,
2.627464163,
1.776009637,
2.0307296822,
3.2164054422,
2.7291111588,
1.5827793445,
2.1763154005,
1.9676851343,
8.6640116639,
9.358944524,
1.1125781008,
0.2973017097,
6.8695264872,
1.1248879624,
0.6067925397,
10.1586401126,
... | null | null | [
0.220021,
0.193186,
0.20989,
0.189417,
0.216666,
0.188005,
0.191439,
0.226454,
0.205585,
0.220209,
0.178092,
0.191979,
-0.193957,
-0.188099,
0.073372,
-0.000434,
-0.072163,
0.04174,
0.00791,
-0.086797,
-0.069745,
0.043878,
-0.185829,
-0.089695,
-0.035354,
0.065919,
... | {
"partial_charges": [
0.557825,
0.762957,
0.584306,
0.70211,
0.761694,
0.707172,
0.70391,
0.529141,
0.658322,
0.6446,
0.593436,
0.589999,
0.027065,
0.083066,
0.054721,
0.03037,
0.168632,
0.10287,
0.225175,
0.066594,
0.037641,
0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Os",
"Se",
"Zr"
] | 3 | {
"Zr": 16,
"Os": 32,
"Se": 16
} | {
"Zr": 1,
"Os": 2,
"Se": 1
} | ZrOs2Se | ABC2 | Os-Se-Zr | 1,094.147638 | 13.371005 | 17.096057 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.60532068,
-0.01958836,
0
],
[
-4.80692356,
10.56301744,
0
],
[
0,
0,
8.93232459
]
],
"... | -508.604424 | [
[
1.23536866,
1.61500737,
-0.30173436
],
[
0.20221942,
-0.99251868,
-1.34973341
],
[
1.08284578,
-2.54051938,
-0.74317221
],
[
-0.43206185,
-0.0834546,
0.86209546
],
[
0.09198684,
0.42713842,
0.07500889
],
[
1.49157955,
0.424120... | [
-13.764601123,
-1.587641046,
-0.21938728,
-1.587640284,
-16.315441637,
-0.030911648,
-0.219389148,
-0.030915841,
-18.943564196
] | matpes-custom_67510f51969bff2ecc00191c | null | PBE | null | null | [
2.0555846262,
1.6875326077,
2.8599123478,
0.9679104786,
0.4433228419,
1.6735329697,
1.67554291,
2.5901456576,
1.381112212,
1.1669166384,
1.0254844625,
0.8154320981,
1.0392344432,
1.210155901,
1.9701242195,
0.7278118623,
1.3170716393,
2.0738019679,
2.8937340523,
3.9610648004,
... | null | null | [
0.123019,
0.159547,
0.105086,
0.120993,
0.156286,
0.156779,
0.146367,
0.142982,
0.120728,
0.13464,
0.128315,
0.087541,
0.123637,
0.076326,
0.163858,
0.126301,
-0.075034,
0.02036,
-0.068914,
0.068553,
-0.098083,
-0.033615,
-0.034412,
-0.016084,
-0.034121,
0.044822,
... | {
"partial_charges": [
0.555795,
0.583092,
0.49598,
0.518597,
0.513425,
0.557171,
0.55546,
0.459913,
0.414046,
0.453569,
0.519994,
0.440126,
0.491286,
0.471777,
0.483426,
0.546229,
-0.363809,
-0.387273,
-0.385795,
-0.256643,
-0.403608... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Cl",
"La",
"Nd"
] | 3 | {
"La": 6,
"Nd": 6,
"Cl": 6
} | {
"La": 1,
"Nd": 1,
"Cl": 1
} | LaNdCl | ABC | Cl-La-Nd | 562.287434 | 5.645318 | 31.238191 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.95850569,
0,
0
],
[
2.97925284,
9.7125655,
-0.85736857
],
[
2.97925284,
0.78055311,
9.64708733
... | -84.606043 | [
[
0.13605502,
-0.08283807,
-0.38899611
],
[
0.6107744,
-0.11583173,
-0.20309955
],
[
0.12719159,
-0.05726996,
0.34619278
],
[
-0.04635407,
0.17302049,
0.5961754
],
[
-0.52887117,
0.67692645,
-0.39871588
],
[
-0.02007459,
-0.1630... | [
-0.603484175,
0.239274083,
0.222928989,
0.239274114,
-1.067280484,
0.134754395,
0.222928901,
0.13475432,
-0.622611375
] | matpes-custom_67510f51969bff2ecc00191d | null | PBE | null | null | [
0.4203463904,
0.6539967772,
0.373238516,
0.6225029296,
0.9470525255,
0.5212362098,
0.4824105847,
1.1306888606,
0.7825998171,
0.5322567147,
0.6137824399,
0.8086324274,
0.8979229409,
1.2667992285,
0.1714638598,
0.355880559,
0.269991495,
0.6251738439
] | null | null | [
0.011032,
0.319721,
0.276921,
0.349648,
0.289752,
0.039645,
0.083196,
0.117147,
0.050704,
0.073494,
0.074688,
0.078689,
-0.333349,
-0.296094,
-0.284787,
-0.281587,
-0.287598,
-0.281221
] | {
"partial_charges": [
-0.041011,
0.571156,
0.467008,
0.609243,
0.493803,
0.046468,
0.041972,
0.086061,
0.028742,
0.018205,
0.031998,
0.044119,
-0.329298,
-0.439665,
-0.442325,
-0.409274,
-0.43866,
-0.338541
],
"bond_order_sums": [
3.5747... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"Ac",
"Cd",
"Li",
"Mg"
] | 4 | {
"Li": 16,
"Ac": 16,
"Mg": 16,
"Cd": 48
} | {
"Li": 1,
"Ac": 1,
"Mg": 1,
"Cd": 3
} | LiAcMgCd3 | ABCD3 | Ac-Cd-Li-Mg | 2,435.80739 | 6.495201 | 25.372994 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.25168512,
0,
0
],
[
0,
13.60617384,
0
],
[
0,
-6.80308692,
13.50939252
]
],
"pbc": [
... | -166.794867 | [
[
0.07566222,
-0.30931786,
0.60894934
],
[
-0.27753963,
-0.27806049,
-0.76188173
],
[
-0.32419386,
0.41326328,
-0.38344897
],
[
-0.2114185,
-0.45571989,
0.40933627
],
[
0.18272172,
0.24065344,
0.67324246
],
[
-0.21674843,
-0.084... | [
-0.439916031,
0.016862637,
0.165697521,
0.016862612,
-0.601987593,
-0.084004862,
0.165697285,
-0.084004958,
-0.331477372
] | matpes-custom_67510f51969bff2ecc00191e | null | PBE | null | null | [
0.6871838246,
0.8572103901,
0.6503240039,
0.648023597,
0.7379408615,
0.2446732828,
1.4927908712,
0.2644947497,
1.535779364,
0.4734437749,
0.5584676094,
0.3398332556,
0.4998107975,
0.6329224302,
1.119722472,
0.9702913397,
0.4529126543,
0.3703166845,
0.4022332195,
0.2885602169,
... | null | null | [
-0.071132,
-0.070125,
-0.075701,
-0.077142,
-0.069611,
-0.070674,
-0.075497,
-0.071814,
-0.075696,
-0.070531,
-0.074468,
-0.071328,
-0.072364,
-0.070638,
-0.075394,
-0.074272,
0.021842,
0.036556,
0.055329,
0.047163,
0.05508,
0.035374,
0.031926,
0.056869,
0.060303,
0... | {
"partial_charges": [
0.602504,
0.603229,
0.618928,
0.627961,
0.594504,
0.620897,
0.623906,
0.617776,
0.654949,
0.610086,
0.626158,
0.610401,
0.609992,
0.597364,
0.629523,
0.646429,
0.579069,
0.590471,
0.628585,
0.639132,
0.628752,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"I",
"Sb",
"Te"
] | 4 | {
"Sb": 1,
"Te": 1,
"Au": 1,
"I": 2
} | {
"Sb": 1,
"Te": 1,
"Au": 1,
"I": 2
} | SbTeAuI2 | ABCD2 | Au-I-Sb-Te | 204.028671 | 5.69823 | 40.805734 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.92561566,
0,
0
],
[
0,
5.92561566,
0
],
[
0,
0,
5.81064365
]
],
"pbc": [
true,
... | -10.749837 | [
[
-0.47408989,
-0.41496703,
-0.73077054
],
[
-0.75466198,
-0.21375193,
0.95758776
],
[
0.44366094,
-0.01992735,
-0.00379211
],
[
-0.11707287,
0.73768257,
-0.2920627
],
[
0.9021638,
-0.08903626,
0.0690376
]
] | [
-2.123302825,
0.446673223,
-0.053140077,
0.446673175,
-0.842199974,
0.200679274,
-0.053139817,
0.20067956,
-3.118084752
] | matpes-custom_67510f51969bff2ecc00191f | null | PBE | null | null | [
0.9648753505,
1.2378121464,
0.4441244297,
0.8019864411,
0.9091716933
] | null | null | [
0.145961,
-0.083646,
0.053065,
-0.067104,
-0.048277
] | {
"partial_charges": [
0.540302,
-0.23216,
0.037315,
-0.18512,
-0.160337
],
"bond_order_sums": [
3.831965,
2.368135,
0.9176,
1.950597,
2.028369
],
"spin_moments": [
0.00013,
0.000015,
0.000143,
0.000074,
0.000053
],
"dipoles": [
[
0.021... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Al",
"Ta",
"Tc"
] | 3 | {
"Ta": 16,
"Al": 16,
"Tc": 32
} | {
"Ta": 1,
"Al": 1,
"Tc": 2
} | TaAlTc2 | ABC2 | Al-Ta-Tc | 989.848271 | 10.841913 | 15.466379 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.29013552,
-0.00281052,
-0.0042718
],
[
-4.0762614,
9.44833266,
-0.0042718
],
[
2.47593636,
3.76359596,
... | -580.351638 | [
[
1.10523721,
-0.09402055,
-1.61534573
],
[
-1.16661582,
1.11517644,
-1.3967771
],
[
-0.16411438,
-0.23237753,
-0.70626061
],
[
0.7940273,
0.50742178,
0.15757976
],
[
-0.63213199,
0.21933806,
0.26766944
],
[
0.05410557,
-0.86685... | [
-5.085708608,
1.986638609,
0.53165669,
1.986638431,
-5.478498581,
1.238392936,
0.531655189,
1.238392075,
-7.784380316
] | matpes-custom_67510f51969bff2ecc001920 | null | PBE | null | null | [
1.9595231516,
2.1343845087,
0.7614045544,
0.9553991819,
0.7206573156,
1.115705885,
0.481479561,
0.6268728661,
2.8006094761,
2.4419714,
2.7737045153,
1.6011011398,
2.182372331,
1.0854172339,
2.751879077,
1.780619234,
1.7065442751,
0.5028601833,
0.4234458394,
2.0080177412,
0.78... | null | null | [
0.249637,
0.193081,
0.222112,
0.178877,
0.210863,
0.239131,
0.24523,
0.196994,
0.228615,
0.189367,
0.211169,
0.251852,
0.271452,
0.228384,
0.196178,
0.261493,
-0.784052,
-0.613548,
-0.512297,
-0.670628,
-0.597154,
-0.684119,
-0.569284,
-0.695418,
-0.599079,
-0.72681... | {
"partial_charges": [
0.162438,
0.17658,
0.220319,
0.196068,
0.152216,
0.147958,
0.116948,
0.170156,
0.152868,
0.166891,
0.182241,
0.185217,
0.135871,
0.182737,
0.2089,
0.20992,
0.56371,
0.53771,
0.474388,
0.575389,
0.489618,
0.5... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"As",
"Be",
"Sn"
] | 3 | {
"Be": 1,
"Sn": 3,
"As": 4
} | {
"Be": 1,
"Sn": 3,
"As": 4
} | BeSn3As4 | AB3C4 | As-Be-Sn | 220.845306 | 4.998856 | 27.605663 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.11745394,
0,
0
],
[
0,
6.11745394,
0
],
[
-3.05872697,
-3.05872697,
5.90128727
]
],
"pb... | -33.394055 | [
[
-0.76238372,
-0.76965425,
-0.49014878
],
[
0.12217845,
-0.86173318,
-0.04901115
],
[
0.11859495,
-0.34237439,
0.8661619
],
[
0.06542977,
0.2278799,
0.94383897
],
[
0.26548063,
0.526357,
-0.49736228
],
[
0.53537373,
0.81782946,... | [
-0.859996634,
1.256598748,
-1.883503011,
1.256598766,
0.161052878,
-0.309257467,
-1.883502245,
-0.309257505,
-0.784893813
] | matpes-custom_67510f51969bff2ecc001921 | null | PBE | null | null | [
1.1890510618,
0.8717303138,
0.9388937225,
0.9731609861,
0.7712981874,
1.1592306409,
0.7062908883,
0.4497126089
] | null | null | [
0.222948,
0.169767,
0.176932,
0.168279,
-0.230428,
-0.150089,
-0.170592,
-0.186817
] | {
"partial_charges": [
0.380887,
0.39936,
0.453284,
0.41736,
-0.432865,
-0.379254,
-0.395445,
-0.443327
],
"bond_order_sums": [
2.454683,
3.07006,
3.450974,
3.219787,
3.457395,
3.171931,
3.102484,
2.922734
],
"spin_moments": [
-0.000029,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Cu",
"Mg",
"Sb"
] | 3 | {
"Mg": 24,
"Cu": 24,
"Sb": 24
} | {
"Mg": 1,
"Cu": 1,
"Sb": 1
} | MgCuSb | ABC | Cu-Mg-Sb | 1,459.288949 | 5.724441 | 20.267902 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.11410578,
-0.10540728,
0.03239774
],
[
-2.16089672,
10.27979254,
0.0071628
],
[
3.72654402,
-4.0215144,
... | -219.217101 | [
[
-0.23290021,
0.26734534,
-0.41607235
],
[
0.37625694,
-2.8799582,
0.13439276
],
[
0.41757997,
0.67082567,
-0.25669459
],
[
-0.34328839,
1.06003556,
0.81447923
],
[
-0.24901225,
-0.38687529,
-0.17555034
],
[
-0.23902842,
0.4488... | [
-3.797846058,
0.010884735,
0.486402072,
0.010884794,
-5.999805225,
-0.701861457,
0.486401252,
-0.701861481,
-5.670466336
] | matpes-custom_67510f51969bff2ecc001922 | null | PBE | null | null | [
0.5466555031,
2.9075401859,
0.8308262294,
1.380180685,
0.4924403644,
0.5484854139,
2.9613334685,
0.6510956849,
0.9576109851,
0.6151827373,
0.4086625757,
0.6107493047,
0.9093128232,
0.7635897682,
0.8088466731,
0.3445095283,
0.7690016277,
0.4744885548,
1.253982701,
0.0899729468,
... | null | null | [
0.232729,
0.125177,
0.209807,
0.179236,
0.190245,
0.154201,
0.295755,
0.132685,
0.200288,
0.15827,
0.19253,
0.117696,
0.142956,
0.169566,
0.211402,
0.185432,
0.184029,
0.188018,
0.159621,
0.151999,
0.180517,
0.20145,
0.136315,
0.142415,
0.255477,
0.096803,
0.19761... | {
"partial_charges": [
0.86067,
0.636656,
0.688462,
0.770609,
0.76912,
0.811127,
0.89061,
0.738944,
0.806765,
0.823383,
0.883189,
0.698382,
0.692003,
0.860003,
0.670941,
0.764872,
0.85687,
0.778884,
0.779594,
0.690569,
0.748542,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ga",
"Ge",
"In"
] | 3 | {
"In": 12,
"Ga": 24,
"Ge": 24
} | {
"In": 1,
"Ga": 2,
"Ge": 2
} | In(GaGe)2 | AB2C2 | Ga-Ge-In | 1,251.350782 | 6.362326 | 20.855846 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.5031798,
0,
0
],
[
0,
8.2515899,
0
],
[
0,
0,
9.18911745
]
],
"pbc": [
true,
... | -195.552766 | [
[
-0.95519437,
-0.5073782,
-0.24688091
],
[
0.12558794,
-0.60304096,
-0.68239033
],
[
0.23893872,
-0.2187505,
0.23234832
],
[
-0.12352247,
0.1315112,
0.46969909
],
[
-0.1121837,
0.00259866,
0.07575039
],
[
-0.40352905,
-0.274929... | [
-3.569476701,
-0.009025738,
-0.226961024,
-0.009025788,
-3.812250766,
0.152076609,
-0.226961084,
0.152076729,
-1.868961665
] | matpes-custom_67510f51969bff2ecc001924 | null | PBE | null | null | [
1.1094048432,
0.9192862952,
0.3986592969,
0.5031602443,
0.1353885415,
0.5563748659,
0.3081281131,
0.8803980185,
1.4858439395,
0.2343142745,
0.3770412506,
0.548718549,
0.7300356344,
0.9042743735,
0.5124641698,
1.1288963839,
0.4763230118,
1.760549742,
0.6434031952,
0.5430486047,
... | null | null | [
0.113401,
0.101862,
0.103215,
0.086321,
0.111529,
0.107783,
0.109845,
0.100948,
0.107066,
0.107928,
0.113309,
0.094784,
-0.013291,
-0.006176,
0.001141,
-0.009271,
0.01293,
-0.025646,
-0.000598,
0.005551,
-0.003423,
-0.005664,
-0.00129,
-0.002254,
-0.011655,
-0.00996... | {
"partial_charges": [
0.141963,
0.112884,
0.127091,
0.093815,
0.134174,
0.118582,
0.143877,
0.121681,
0.113084,
0.127987,
0.14473,
0.122057,
0.062043,
0.063181,
0.063295,
0.073885,
0.093304,
0.050858,
0.073216,
0.069627,
0.053286,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Mo",
"Ni",
"Sb",
"Te"
] | 4 | {
"Ni": 1,
"Sb": 2,
"Te": 1,
"Mo": 1
} | {
"Ni": 1,
"Sb": 2,
"Te": 1,
"Mo": 1
} | NiSb2TeMo | ABCD2 | Mo-Ni-Sb-Te | 141.278747 | 6.179514 | 28.255749 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.21749634,
0,
0
],
[
0,
5.21749634,
0
],
[
0,
0,
5.1898228
]
],
"pbc": [
true,
... | -23.400057 | [
[
0.6411898,
-0.70364921,
-0.30816171
],
[
-0.68658813,
-0.19660619,
0.37991959
],
[
-0.02357739,
0.28009906,
0.13770283
],
[
-0.15384241,
0.74953249,
-0.10107188
],
[
0.22281814,
-0.12937615,
-0.10838883
]
] | [
1.978222544,
-0.098938721,
-0.531867255,
-0.09893911,
0.40700491,
-0.370754155,
-0.531894688,
-0.370724511,
-0.443620368
] | matpes-custom_67510f51969bff2ecc001925 | null | PBE | null | null | [
1.000604922,
0.8089475564,
0.3130071024,
0.7718043571,
0.2795250439
] | null | null | [
0.000493,
-0.146041,
-0.12724,
-0.134897,
0.407685
] | {
"partial_charges": [
-0.019262,
-0.002957,
0.018383,
-0.139028,
0.142864
],
"bond_order_sums": [
1.551571,
3.574574,
3.479049,
3.586738,
5.624277
],
"spin_moments": [
0.61835,
0.006301,
0.002607,
0.114349,
0.089203
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Al",
"Dy",
"Gd",
"Tb"
] | 4 | {
"Tb": 1,
"Gd": 1,
"Dy": 1,
"Al": 1
} | {
"Tb": 1,
"Gd": 1,
"Dy": 1,
"Al": 1
} | TbGdDyAl | ABCD | Al-Dy-Gd-Tb | 108.989767 | 7.704054 | 27.247442 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.36167197,
0,
0
],
[
2.68083599,
4.64334414,
0
],
[
2.68083599,
1.54778138,
4.37778683
]
],
... | -24.532466 | [
[
-0.07415576,
0.11307689,
0.50047033
],
[
0.84963475,
0.16744414,
-0.63209808
],
[
-0.80895874,
-0.37369424,
-0.07625713
],
[
0.03347976,
0.09317321,
0.20788488
]
] | [
-1.551792713,
-0.232488724,
-0.194011891,
-0.232488713,
-1.223851451,
-0.225839583,
-0.19401216,
-0.225839617,
-2.631528339
] | matpes-custom_67510f51969bff2ecc001926 | null | PBE | null | null | [
0.5184168313,
1.07213093,
0.8943583051,
0.2302569537
] | null | null | [
0.251985,
0.153419,
0.136071,
-0.541475
] | {
"partial_charges": [
0.361893,
0.284765,
0.152144,
-0.798802
],
"bond_order_sums": [
3.100619,
3.245117,
3.276289,
3.145055
],
"spin_moments": [
0.117471,
7.855516,
0.173046,
0.019343
],
"dipoles": [
[
-0.030093,
-0.007979,
0.01361
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Hf",
"Ni",
"Ta"
] | 3 | {
"Hf": 24,
"Ta": 24,
"Ni": 24
} | {
"Hf": 1,
"Ta": 1,
"Ni": 1
} | HfTaNi | ABC | Hf-Ni-Ta | 1,232.816545 | 13.51682 | 17.122452 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.83683668,
0,
0
],
[
0,
8.89761098,
0.57578136
],
[
-4.27894556,
-1.2367036,
10.71358808
]
... | -653.552799 | [
[
0.29269795,
1.57826982,
-0.740794
],
[
-2.01279918,
2.41246048,
-2.37326584
],
[
-1.52088749,
-1.2209928,
-1.59926976
],
[
-0.62824465,
0.25538543,
-0.62721979
],
[
-0.79589897,
-1.35251635,
0.02179287
],
[
1.25890541,
-0.5697... | [
-4.383969068,
-0.078186795,
-0.631692736,
-0.078187006,
-1.590482055,
-2.185605835,
-0.63169283,
-2.185605143,
-2.603732715
] | matpes-custom_67510f51969bff2ecc001927 | null | PBE | null | null | [
1.7678754099,
3.9374759496,
2.5222184561,
0.9237519814,
1.5694682465,
1.9908338044,
0.8143175503,
0.3123437678,
1.4706285305,
1.2108720485,
0.5287018861,
2.3527768929,
2.0761050349,
2.3871367758,
2.1680437074,
1.9153653198,
0.9195113385,
0.4582777293,
1.7275107766,
0.3982912089... | null | null | [
0.026444,
0.012324,
0.002482,
0.004117,
0.037041,
0.035916,
0.049657,
0.043429,
0.042349,
0.045264,
-0.011935,
0.02757,
0.020389,
0.012803,
0.053039,
0.020285,
0.01566,
0.024098,
0.029753,
0.04856,
0.012733,
0.048003,
0.053449,
0.043206,
0.012601,
0.010968,
-0.010... | {
"partial_charges": [
0.515459,
0.39934,
0.55469,
0.526332,
0.531229,
0.521282,
0.479046,
0.524435,
0.522095,
0.490477,
0.474822,
0.533139,
0.50321,
0.509363,
0.529675,
0.549777,
0.577762,
0.47804,
0.494718,
0.553437,
0.555311,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"La",
"Li",
"Sr"
] | 3 | {
"Sr": 1,
"Li": 2,
"La": 1
} | {
"Sr": 1,
"Li": 2,
"La": 1
} | SrLi2La | ABC2 | La-Li-Sr | 135.097542 | 2.954946 | 33.774386 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.76547006,
0.00336779,
0
],
[
3.34923342,
5.87828477,
0
],
[
-5.05735154,
-2.94082617,
3.39798959
... | -9.181723 | [
[
0.21030452,
0.07755234,
0.26693285
],
[
0.02697879,
0.01029435,
-0.49010973
],
[
0.05485914,
-0.2839601,
0.55844069
],
[
-0.29214245,
0.1961134,
-0.3352638
]
] | [
-0.550858935,
0.036636963,
-0.167685611,
0.036637055,
0.139470453,
-0.315128861,
-0.167685429,
-0.315128805,
-0.6566595
] | matpes-custom_67510f51969bff2ecc001928 | null | PBE | null | null | [
0.3485620504,
0.4909596482,
0.6288870072,
0.4860138808
] | null | null | [
0.020024,
-0.028629,
-0.053957,
0.062562
] | {
"partial_charges": [
0.101014,
0.131087,
0.176767,
-0.408869
],
"bond_order_sums": [
2.256417,
1.05559,
1.116932,
2.826149
],
"spin_moments": [
0.248738,
0.042225,
0.019408,
0.603474
],
"dipoles": [
[
-0.007323,
0.003904,
0.005786
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cu",
"Ru",
"W"
] | 3 | {
"Cu": 2,
"Ru": 1,
"W": 1
} | {
"Cu": 2,
"Ru": 1,
"W": 1
} | Cu2RuW | ABC2 | Cu-Ru-W | 54.602669 | 12.529523 | 13.650667 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6358242,
0,
0
],
[
0,
2.6358242,
0
],
[
0,
0,
7.85924795
]
],
"pbc": [
true,
... | -28.065779 | [
[
0.42651895,
0.25355929,
-0.15789909
],
[
-0.20647534,
-0.88319217,
-0.72146353
],
[
0.20166196,
-0.29722007,
0.77124183
],
[
-0.42170558,
0.92685296,
0.10812079
]
] | [
-0.063940276,
0.148332903,
-0.595357351,
0.148333111,
0.694930729,
0.398916312,
-0.595358267,
0.398915185,
-4.257490427
] | matpes-custom_67510f51969bff2ecc001929 | null | PBE | null | null | [
0.5207137898,
1.1589521562,
0.8507768664,
1.0240029838
] | null | null | [
0.025469,
0.026508,
-0.068661,
0.016684
] | {
"partial_charges": [
0.05095,
0.045885,
-0.090146,
-0.006689
],
"bond_order_sums": [
3.374179,
3.225978,
4.636311,
5.809359
],
"spin_moments": [
-0.001174,
0.000572,
-0.123466,
0.011844
],
"dipoles": [
[
0.012083,
0.002702,
0.040795
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ru",
"Tb",
"Ti"
] | 3 | {
"Tb": 1,
"Ti": 1,
"Ru": 2
} | {
"Tb": 1,
"Ti": 1,
"Ru": 2
} | TbTiRu2 | ABC2 | Ru-Tb-Ti | 68.625341 | 9.895006 | 17.156335 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.20921365,
0,
0
],
[
0,
3.20921365,
0
],
[
0,
0,
6.66326761
]
],
"pbc": [
true,
... | -32.350945 | [
[
0.13649962,
-0.52336136,
1.98896765
],
[
0.30316091,
0.43414159,
0.119513
],
[
-0.0954521,
-0.10118711,
-0.8638211
],
[
-0.34420843,
0.19040688,
-1.24465955
]
] | [
-3.158663531,
-0.228436031,
-0.3552904,
-0.228436029,
-2.662355254,
0.386772151,
-0.355292717,
0.386769309,
-2.348370611
] | matpes-custom_67510f51969bff2ecc00192a | null | PBE | null | null | [
2.061196636,
0.5428340582,
0.8749496142,
1.3053396564
] | null | null | [
0.086386,
0.237411,
-0.137642,
-0.186156
] | {
"partial_charges": [
1.09053,
1.109103,
-1.045372,
-1.15426
],
"bond_order_sums": [
3.586842,
3.289571,
4.478489,
4.849313
],
"spin_moments": [
0.000321,
0.00021,
-0.00059,
-0.000515
],
"dipoles": [
[
0.002972,
0.01782,
-0.029197
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"F",
"N",
"Re",
"Sc"
] | 4 | {
"Sc": 1,
"Re": 1,
"N": 1,
"F": 2
} | {
"Sc": 1,
"Re": 1,
"N": 1,
"F": 2
} | ScReNF2 | ABCD2 | F-N-Re-Sc | 71.074219 | 6.615745 | 14.214844 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.94268763,
0,
0
],
[
0,
3.94268763,
0
],
[
0,
0,
4.57222251
]
],
"pbc": [
true,
... | -35.050517 | [
[
-0.63736635,
-0.6398865,
-0.12079884
],
[
-0.97311914,
-6.04411469,
0.22297543
],
[
1.22770129,
5.85395286,
0.12731931
],
[
0.39993565,
-0.04907093,
0.19985256
],
[
-0.01715145,
0.87911926,
-0.42934846
]
] | [
-1.671690734,
-8.193414836,
-3.717391993,
-8.193402087,
-8.021235115,
-3.303120215,
-3.717409197,
-3.303082232,
-15.539151372
] | matpes-custom_67510f51969bff2ecc00192b | null | PBE | null | null | [
0.9111986374,
6.126010226,
5.9826603406,
0.4497749727,
0.9785115971
] | null | null | [
0.881887,
0.693587,
-0.833671,
-0.368117,
-0.373685
] | {
"partial_charges": [
1.503465,
0.34522,
-0.814029,
-0.524403,
-0.510254
],
"bond_order_sums": [
2.350208,
4.680758,
3.65078,
1.533121,
1.467741
],
"spin_moments": [
0.002631,
1.378252,
-0.046471,
0.047083,
0.050765
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"In",
"N",
"Y"
] | 3 | {
"Y": 6,
"In": 2,
"N": 2
} | {
"Y": 3,
"In": 1,
"N": 1
} | Y3InN | ABC3 | In-N-Y | 265.009119 | 4.956911 | 26.500912 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.48355592,
0,
0.96045212
],
[
0,
9.62674987,
0
],
[
0.46718081,
0,
3.73847878
]
],
"pbc"... | -67.565762 | [
[
-0.41257738,
-0.83283792,
0.0360037
],
[
-0.22199779,
-0.98559154,
-0.17062176
],
[
0.23385568,
-0.08406776,
0.02149364
],
[
-1.03229966,
0.27745811,
-0.8374932
],
[
0.06176826,
0.68523776,
0.45839518
],
[
0.91175761,
-0.17626... | [
-0.112322513,
-0.775419817,
-0.333489524,
-0.775419615,
0.156399197,
-0.424514261,
-0.333489458,
-0.424514962,
0.924835861
] | matpes-custom_67510f51969bff2ecc00192c | null | PBE | null | null | [
0.93012653,
1.0245903999,
0.2494350495,
1.3579471458,
0.826735899,
1.0851751389,
0.567160474,
1.0235879232,
0.2204512683,
0.2378397897
] | null | null | [
0.505711,
0.461344,
0.474774,
0.476639,
0.611573,
0.568947,
-0.335232,
-0.340469,
-1.279865,
-1.143424
] | {
"partial_charges": [
0.73554,
0.734428,
0.746941,
0.794213,
0.913424,
0.896098,
-1.154426,
-1.133478,
-1.277888,
-1.254852
],
"bond_order_sums": [
3.035426,
2.931262,
2.934667,
2.938192,
3.190099,
3.099451,
3.442891,
3.437651,
3.267439,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ga",
"Pt",
"V"
] | 3 | {
"V": 1,
"Ga": 1,
"Pt": 2
} | {
"V": 1,
"Ga": 1,
"Pt": 2
} | VGaPt2 | ABC2 | Ga-Pt-V | 59.053844 | 14.364134 | 14.763461 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7827355,
0,
0
],
[
0,
2.7827355,
0
],
[
0,
0,
7.62613199
]
],
"pbc": [
true,
... | -25.980949 | [
[
1.04854261,
-0.16333243,
0.28441188
],
[
-0.0380338,
-0.1851048,
-0.7741505
],
[
-0.35590844,
0.03139217,
0.72648092
],
[
-0.65460038,
0.31704507,
-0.2367423
]
] | [
-1.293295542,
0.080898867,
-2.012383525,
0.080898955,
-1.474574764,
0.225076498,
-2.012383479,
0.225075973,
-4.416206216
] | matpes-custom_67510f51969bff2ecc00192d | null | PBE | null | null | [
1.0986397067,
0.7968810159,
0.8095868163,
0.7648961698
] | null | null | [
0.059706,
-0.279326,
0.084498,
0.135122
] | {
"partial_charges": [
0.433168,
0.312183,
-0.370391,
-0.37496
],
"bond_order_sums": [
3.844945,
3.334392,
4.542187,
4.69781
],
"spin_moments": [
0.002095,
0.000096,
0.000916,
0.001203
],
"dipoles": [
[
0.023538,
-0.00347,
-0.004501
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
21 | [
"Cd",
"Cs",
"Tl"
] | 3 | {
"Cs": 2,
"Tl": 12,
"Cd": 7
} | {
"Cs": 2,
"Tl": 12,
"Cd": 7
} | Cs2Tl12Cd7 | A2B7C12 | Cd-Cs-Tl | 682.70082 | 8.525941 | 32.509563 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.14825481,
0,
0
],
[
0,
10.71643695,
-6.18713611
],
[
0,
0.00000208,
12.37427989
]
],
"p... | -33.613976 | [
[
0.10235521,
0.04983346,
-0.03656648
],
[
0.11055261,
0.02811038,
0.06319556
],
[
0.03303213,
-0.21847974,
0.18214591
],
[
-0.08706737,
-0.13380203,
0.00429203
],
[
-0.15002344,
-0.04034268,
0.05546636
],
[
-0.05155571,
0.04853... | [
-0.401166661,
-0.084026036,
-0.011404833,
-0.084026026,
-0.622905194,
-0.04409012,
-0.011404866,
-0.044090166,
-0.515075489
] | matpes-custom_67510f51969bff2ecc00192e | null | PBE | null | null | [
0.1195703567,
0.1304061036,
0.2863593039,
0.1596938686,
0.1649578172,
0.0789717085,
0.1241852666,
0.2004657166,
0.1963616101,
0.1400628198,
0.3044951392,
0.1067263269,
0.2603819841,
0.167482541,
0.2156661608,
0.2461265167,
0.1652411659,
0.1928743835,
0.1149910819,
0.3310835623,... | null | null | [
0.284295,
0.287775,
-0.165247,
-0.156988,
-0.157228,
-0.15749,
-0.156788,
-0.167493,
-0.107953,
-0.099438,
-0.103121,
-0.089652,
-0.111301,
-0.104782,
0.183791,
0.142074,
0.135223,
0.136381,
0.12969,
0.143071,
0.135181
] | {
"partial_charges": [
0.580471,
0.580422,
-0.159981,
-0.142658,
-0.15288,
-0.149843,
-0.151306,
-0.153368,
-0.007548,
-0.005052,
-0.003989,
0.000886,
-0.006993,
-0.008152,
0.04151,
-0.033733,
-0.049165,
-0.040509,
-0.052592,
-0.040924,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.