HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12175",
"results": [
{
"id": "mp-560938",
"created_at": "2022-09-04T14:45:37.186393Z",
"structure_string": "Cs6 Mo10 P12 O50\n1.0\n6.188363 -10.718560 0.000000\n6.188363 10.718560 0.000000\n0.000000 0.000000 9.774116\nCs Mo P O\n6 10 12 50\ndirect\n0.398420 0.087787 0.409946 Cs\n0.087787 0.398420 0.909946 Cs\n0.310633 0.912213 0.909946 Cs\n0.912213 0.310633 0.409946 Cs\n0.601580 0.689367 0.909946 Cs\n0.689367 0.601580 0.409946 Cs\n0.811136 0.486179 0.819017 Mo\n0.000000 0.000000 0.457933 Mo\n0.666667 0.333333 0.078070 Mo\n0.333333 0.666667 0.578070 Mo\n0.675043 0.188864 0.819017 Mo\n0.188864 0.675043 0.319017 Mo\n0.513821 0.324957 0.819017 Mo\n0.324957 0.513821 0.319017 Mo\n0.486179 0.811136 0.319017 Mo\n0.000000 0.000000 0.957933 Mo\n0.084925 0.852914 0.205466 P\n0.767989 0.915075 0.205466 P\n0.650500 0.064448 0.133740 P\n0.935552 0.586052 0.133740 P\n0.852914 0.084925 0.705466 P\n0.349500 0.413948 0.633740 P\n0.586052 0.935552 0.633740 P\n0.915075 0.767989 0.705466 P\n0.232011 0.147086 0.705466 P\n0.147086 0.232011 0.205466 P\n0.064448 0.650500 0.633740 P\n0.413948 0.349500 0.133740 P\n0.801742 0.340564 0.930429 O\n0.190524 0.677834 0.694062 O\n0.368404 0.173827 0.708196 O\n0.920114 0.834930 0.836513 O\n0.061525 0.662253 0.478402 O\n0.173827 0.368404 0.208196 O\n0.826173 0.194577 0.708196 O\n0.194577 0.826173 0.208196 O\n0.399273 0.337747 0.978402 O\n0.521876 0.958510 0.183213 O\n0.938475 0.600727 0.978402 O\n0.242204 0.284745 0.701946 O\n0.042541 0.757796 0.701946 O\n0.077314 0.169869 0.074731 O\n0.478124 0.436634 0.683213 O\n0.907445 0.830131 0.574731 O\n0.337747 0.399273 0.478402 O\n0.666667 0.333333 0.706117 O\n0.333333 0.666667 0.206117 O\n0.538822 0.198258 0.930429 O\n0.165070 0.085184 0.836513 O\n0.922686 0.092555 0.574731 O\n0.436634 0.478124 0.183213 O\n0.461178 0.659436 0.430429 O\n0.809476 0.487310 0.194062 O\n0.512690 0.322166 0.194062 O\n0.958510 0.521876 0.683213 O\n0.079886 0.914816 0.336513 O\n0.284745 0.242204 0.201946 O\n0.757796 0.042541 0.201946 O\n0.677834 0.190524 0.194062 O\n0.834930 0.920114 0.336513 O\n0.600727 0.938475 0.478402 O\n0.092555 0.922686 0.074731 O\n0.715255 0.957459 0.701946 O\n0.957459 0.715255 0.201946 O\n0.085184 0.165070 0.336513 O\n0.805423 0.631596 0.708196 O\n0.563366 0.041490 0.683213 O\n0.169869 0.077314 0.574731 O\n0.659436 0.461178 0.930429 O\n0.487310 0.809476 0.694062 O\n0.340564 0.801742 0.430429 O\n0.198258 0.538822 0.430429 O\n0.830131 0.907445 0.074731 O\n0.914816 0.079886 0.836513 O\n0.322166 0.512690 0.694062 O\n0.631596 0.805423 0.208196 O\n0.041490 0.563366 0.183213 O\n0.662253 0.061525 0.978402 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"P",
"O"
],
"chemical_system": "Cs-Mo-O-P",
"density": 3.750358773404726,
"density_atomic": 0.06015543807730126,
"volume": 1296.6408772514967,
"volume_molar": 10.01096651022871,
"formula_full": "Cs6 Mo10 P12 O50",
"formula_reduced": "Cs3Mo5P6O25",
"formula_anonymous": "A3B5C6D25",
"energy": -617.74244564,
"energy_per_atom": -7.919774944102564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.37244564,
"band_gap": 0.2200999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9650558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.873000Z",
"spacegroup": 159
},
{
"id": "mp-733972",
"created_at": "2022-09-04T14:45:32.164995Z",
"structure_string": "Ba2 C4 S4 N4 O4\n1.0\n2.323068 6.710442 0.000000\n-2.323068 6.710442 0.000000\n0.000000 1.370187 12.154267\nBa C S N O\n2 4 4 4 4\ndirect\n0.875009 0.875009 0.263740 Ba\n0.124991 0.124991 0.736260 Ba\n0.655740 0.655740 0.497240 C\n0.344260 0.344260 0.502760 C\n0.562313 0.562313 0.129893 C\n0.437687 0.437687 0.870107 C\n0.643511 0.643511 0.366868 S\n0.356489 0.356489 0.633132 S\n0.675376 0.675376 0.068753 S\n0.324624 0.324624 0.931247 S\n0.340052 0.340052 0.405923 N\n0.659948 0.659948 0.594077 N\n0.477782 0.477782 0.173332 N\n0.522218 0.522218 0.826668 N\n0.004909 0.004909 0.448461 O\n0.995091 0.995091 0.551539 O\n0.955307 0.955307 0.021387 O\n0.044693 0.044693 0.978613 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ba-C-N-O-S",
"density": 2.5020678860253436,
"density_atomic": 0.047500774124733476,
"volume": 378.9411926789519,
"volume_molar": 12.677984455971833,
"formula_full": "Ba2 C4 S4 N4 O4",
"formula_reduced": "BaC2S2(NO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -120.07843597,
"energy_per_atom": -6.671024220555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.97843597,
"band_gap": 0.4984999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9985444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.783000Z",
"spacegroup": 12
},
{
"id": "mp-1218223",
"created_at": "2022-09-04T14:39:11.121570Z",
"structure_string": "Sr4 La4 Cu4 S12\n1.0\n4.136983 0.000000 0.000000\n0.000000 11.230635 0.000000\n0.000000 0.000000 11.653177\nSr La Cu S\n4 4 4 12\ndirect\n0.250000 0.318665 0.007670 Sr\n0.250000 0.818665 0.492330 Sr\n0.750000 0.681335 0.992330 Sr\n0.750000 0.181335 0.507670 Sr\n0.250000 0.489735 0.683139 La\n0.250000 0.989735 0.816861 La\n0.750000 0.510265 0.316861 La\n0.750000 0.010265 0.183139 La\n0.250000 0.244753 0.288353 Cu\n0.250000 0.744753 0.211647 Cu\n0.750000 0.755247 0.711647 Cu\n0.750000 0.255247 0.788353 Cu\n0.250000 0.223560 0.695693 S\n0.250000 0.723560 0.804307 S\n0.750000 0.776440 0.304307 S\n0.750000 0.276440 0.195693 S\n0.250000 0.050825 0.358799 S\n0.250000 0.550825 0.141201 S\n0.750000 0.949175 0.641201 S\n0.750000 0.449175 0.858799 S\n0.250000 0.383760 0.441326 S\n0.250000 0.883760 0.058674 S\n0.750000 0.616240 0.558674 S\n0.750000 0.116240 0.941326 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"La",
"Cu",
"S"
],
"chemical_system": "Cu-La-S-Sr",
"density": 4.73874901854795,
"density_atomic": 0.04432807273052127,
"volume": 541.4176281901659,
"volume_molar": 13.58538819544385,
"formula_full": "Sr4 La4 Cu4 S12",
"formula_reduced": "SrLaCuS3",
"formula_anonymous": "ABCD3",
"energy": -139.76870239,
"energy_per_atom": -5.823695932916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.73270239,
"band_gap": 1.2031,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.551000Z",
"spacegroup": 62
},
{
"id": "mp-1110808",
"created_at": "2022-09-04T14:39:11.220195Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n0.000000 5.478089 5.478089\n5.478089 0.000000 5.478089\n5.478089 5.478089 0.000000\nRb Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.760469 0.239531 0.239531 Br\n0.239531 0.239531 0.760469 Br\n0.239531 0.760469 0.760469 Br\n0.239531 0.760469 0.239531 Br\n0.760469 0.239531 0.760469 Br\n0.760469 0.760469 0.239531 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Mo-Rb",
"density": 4.313949393215549,
"density_atomic": 0.03041464509249645,
"volume": 328.7889754948048,
"volume_molar": 19.80013490765905,
"formula_full": "Rb2 Ag1 Mo1 Br6",
"formula_reduced": "Rb2AgMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.46380347,
"energy_per_atom": -3.846380347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.25980347,
"band_gap": 0.6687,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.997909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.717000Z",
"spacegroup": 225
},
{
"id": "mp-1111833",
"created_at": "2022-09-04T14:39:15.790716Z",
"structure_string": "Cs2 Li1 Y1 Br6\n1.0\n0.000000 5.607722 5.607722\n5.607722 0.000000 5.607722\n5.607722 5.607722 0.000000\nCs Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.749853 0.250147 0.250147 Br\n0.250147 0.250147 0.749853 Br\n0.250147 0.749853 0.749853 Br\n0.250147 0.749853 0.250147 Br\n0.749853 0.250147 0.749853 Br\n0.749853 0.749853 0.250147 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Y",
"Br"
],
"chemical_system": "Br-Cs-Li-Y",
"density": 3.960024626623324,
"density_atomic": 0.02835375469160891,
"volume": 352.68697598485704,
"volume_molar": 21.239306135995484,
"formula_full": "Cs2 Li1 Y1 Br6",
"formula_reduced": "Cs2LiYBr6",
"formula_anonymous": "ABC2D6",
"energy": -41.52702437000001,
"energy_per_atom": -4.152702437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.32302437,
"band_gap": 4.0508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.273000Z",
"spacegroup": 225
},
{
"id": "mp-642316",
"created_at": "2022-09-04T14:39:11.243938Z",
"structure_string": "Cu4 Bi20 Pb4 S36\n1.0\n4.039178 0.000000 0.000000\n0.000000 11.688878 0.000000\n0.000000 0.000000 33.570335\nCu Bi Pb S\n4 20 4 36\ndirect\n0.750000 0.778844 0.737974 Cu\n0.750000 0.278844 0.762026 Cu\n0.250000 0.221156 0.262026 Cu\n0.250000 0.721156 0.237974 Cu\n0.750000 0.149586 0.345321 Bi\n0.250000 0.842475 0.987234 Bi\n0.750000 0.649586 0.154679 Bi\n0.250000 0.342475 0.512766 Bi\n0.250000 0.504763 0.392109 Bi\n0.250000 0.519814 0.056273 Bi\n0.250000 0.004763 0.107891 Bi\n0.750000 0.980186 0.556273 Bi\n0.250000 0.350414 0.845321 Bi\n0.250000 0.523362 0.729053 Bi\n0.750000 0.480186 0.943727 Bi\n0.750000 0.976638 0.229053 Bi\n0.250000 0.019814 0.443727 Bi\n0.250000 0.023362 0.770947 Bi\n0.750000 0.476638 0.270947 Bi\n0.750000 0.657525 0.487234 Bi\n0.750000 0.495237 0.607891 Bi\n0.750000 0.157525 0.012766 Bi\n0.250000 0.850414 0.654679 Bi\n0.750000 0.995237 0.892109 Bi\n0.750000 0.683230 0.834593 Pb\n0.750000 0.183230 0.665407 Pb\n0.250000 0.316770 0.165407 Pb\n0.250000 0.816770 0.334593 Pb\n0.250000 0.550424 0.882020 S\n0.750000 0.460227 0.791206 S\n0.250000 0.212771 0.397031 S\n0.750000 0.273769 0.231670 S\n0.750000 0.627068 0.016861 S\n0.250000 0.551800 0.542345 S\n0.750000 0.948200 0.042345 S\n0.750000 0.449576 0.117980 S\n0.250000 0.372932 0.983139 S\n0.750000 0.448200 0.457655 S\n0.750000 0.787229 0.602969 S\n0.250000 0.870924 0.187334 S\n0.750000 0.127068 0.483139 S\n0.750000 0.793441 0.933672 S\n0.250000 0.893862 0.851143 S\n0.250000 0.726231 0.768330 S\n0.750000 0.106138 0.148857 S\n0.250000 0.712771 0.102969 S\n0.750000 0.960227 0.708794 S\n0.750000 0.606138 0.351143 S\n0.250000 0.039773 0.291206 S\n0.750000 0.773769 0.268330 S\n0.250000 0.206559 0.066328 S\n0.250000 0.539773 0.208794 S\n0.250000 0.050424 0.617980 S\n0.250000 0.872932 0.516861 S\n0.250000 0.393862 0.648857 S\n0.250000 0.226231 0.731670 S\n0.750000 0.949576 0.382020 S\n0.750000 0.293441 0.566328 S\n0.750000 0.129076 0.812666 S\n0.250000 0.706559 0.433672 S\n0.250000 0.370924 0.312666 S\n0.750000 0.629076 0.687334 S\n0.750000 0.287229 0.897031 S\n0.250000 0.051800 0.957655 S\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.722875077738398,
"density_atomic": 0.04037927163351229,
"volume": 1584.9716305155928,
"volume_molar": 14.913941030580641,
"formula_full": "Cu4 Bi20 Pb4 S36",
"formula_reduced": "CuBi5PbS9",
"formula_anonymous": "ABC5D9",
"energy": -298.20896581,
"energy_per_atom": -4.65951509078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.10096581,
"band_gap": 0.6023000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.661000Z",
"spacegroup": 62
},
{
"id": "mp-1199312",
"created_at": "2022-09-04T14:39:16.705164Z",
"structure_string": "Rb6 Al6 P12 H12 O48\n1.0\n-4.117649 -7.131978 0.000000\n-8.235299 0.000000 0.000000\n-4.117649 -2.377326 -17.177476\nRb Al P H O\n6 6 12 12 48\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.333355 0.333355 0.999934 Rb\n0.833355 0.833355 0.499934 Rb\n0.666645 0.666645 0.000066 Rb\n0.166645 0.166645 0.500066 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.912343 0.912343 0.262972 Al\n0.412343 0.412343 0.762972 Al\n0.087657 0.087657 0.737028 Al\n0.587657 0.587657 0.237028 Al\n0.715938 0.252962 0.138615 P\n0.892485 0.715938 0.138615 P\n0.252962 0.892485 0.138615 P\n0.752962 0.215938 0.638615 P\n0.392485 0.752962 0.638615 P\n0.215938 0.392485 0.638615 P\n0.284062 0.747038 0.861385 P\n0.107515 0.284062 0.861385 P\n0.747038 0.107515 0.861385 P\n0.247038 0.784062 0.361385 P\n0.607515 0.247038 0.361385 P\n0.784062 0.607515 0.361385 P\n0.437407 0.500159 0.135603 H\n0.926831 0.437407 0.135603 H\n0.500159 0.926831 0.135603 H\n0.000159 0.937407 0.635603 H\n0.426831 0.000159 0.635603 H\n0.937407 0.426831 0.635603 H\n0.562593 0.499841 0.864397 H\n0.073169 0.562593 0.864397 H\n0.499841 0.073169 0.864397 H\n0.999841 0.062593 0.364397 H\n0.573169 0.999841 0.364397 H\n0.062593 0.573169 0.364397 H\n0.844140 0.198767 0.062518 O\n0.894575 0.844140 0.062518 O\n0.198767 0.894575 0.062518 O\n0.698767 0.344140 0.562518 O\n0.394575 0.698767 0.562518 O\n0.344140 0.394575 0.562518 O\n0.155860 0.801233 0.937482 O\n0.105425 0.155860 0.937482 O\n0.801233 0.105425 0.937482 O\n0.301233 0.655860 0.437482 O\n0.605425 0.301233 0.437482 O\n0.655860 0.605425 0.437482 O\n0.721175 0.088209 0.200825 O\n0.989791 0.721175 0.200825 O\n0.088209 0.989791 0.200825 O\n0.588209 0.221175 0.700825 O\n0.489791 0.588209 0.700825 O\n0.221175 0.489791 0.700825 O\n0.278825 0.911791 0.799175 O\n0.010209 0.278825 0.799175 O\n0.911791 0.010209 0.799175 O\n0.411791 0.778825 0.299175 O\n0.510209 0.411791 0.299175 O\n0.778825 0.510209 0.299175 O\n0.748926 0.398115 0.167348 O\n0.685611 0.748926 0.167348 O\n0.398115 0.685611 0.167348 O\n0.898115 0.248926 0.667348 O\n0.185611 0.898115 0.667348 O\n0.248926 0.185611 0.667348 O\n0.251074 0.601885 0.832652 O\n0.314389 0.251074 0.832652 O\n0.601885 0.314389 0.832652 O\n0.101885 0.751074 0.332652 O\n0.814389 0.101885 0.332652 O\n0.751074 0.814389 0.332652 O\n0.500073 0.369356 0.119074 O\n0.011498 0.500073 0.119074 O\n0.369356 0.011498 0.119074 O\n0.869356 0.000072 0.619074 O\n0.511498 0.869356 0.619074 O\n0.000072 0.511498 0.619074 O\n0.499927 0.630644 0.880926 O\n0.988502 0.499928 0.880926 O\n0.630644 0.988502 0.880926 O\n0.130644 0.999928 0.380926 O\n0.488502 0.130644 0.380926 O\n0.999928 0.488502 0.380926 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P-Rb",
"density": 3.0061289820822363,
"density_atomic": 0.08325888087618913,
"volume": 1008.9013822430902,
"volume_molar": 7.233031115269587,
"formula_full": "Rb6 Al6 P12 H12 O48",
"formula_reduced": "RbAlP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -588.09547001,
"energy_per_atom": -7.001136547738095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.11947001,
"band_gap": 5.3382000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2297099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.442000Z",
"spacegroup": 167
},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Pr",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
"energy_per_atom": -6.158340808963414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-1204288",
"created_at": "2022-09-04T14:39:11.273620Z",
"structure_string": "Al8 H96 C24 N24\n1.0\n6.357532 7.251089 0.000000\n-6.357532 7.251089 0.000000\n0.000000 2.393247 17.085458\nAl H C N\n8 96 24 24\ndirect\n0.695878 0.304122 0.750000 Al\n0.304122 0.695878 0.250000 Al\n0.463722 0.536278 0.750000 Al\n0.536278 0.463722 0.250000 Al\n0.778391 0.110695 0.627046 Al\n0.889305 0.221609 0.872954 Al\n0.221609 0.889305 0.372954 Al\n0.110695 0.778391 0.127045 Al\n0.319486 0.462418 0.645156 H\n0.537582 0.680514 0.854844 H\n0.680514 0.537582 0.354844 H\n0.462418 0.319486 0.145156 H\n0.253561 0.633208 0.670799 H\n0.366792 0.746439 0.829201 H\n0.746439 0.366792 0.329201 H\n0.633208 0.253561 0.170799 H\n0.208837 0.485750 0.732675 H\n0.514250 0.791163 0.767325 H\n0.791163 0.514250 0.267325 H\n0.485750 0.208837 0.232675 H\n0.936490 0.898337 0.694383 H\n0.101663 0.063510 0.805617 H\n0.063510 0.101663 0.305617 H\n0.898337 0.936490 0.194383 H\n0.841236 0.844750 0.623487 H\n0.155250 0.158764 0.876513 H\n0.158764 0.155250 0.376513 H\n0.844750 0.841236 0.123487 H\n0.756126 0.875059 0.717400 H\n0.124941 0.243874 0.782600 H\n0.243874 0.124941 0.282600 H\n0.875059 0.756126 0.217400 H\n0.779343 0.247495 0.486397 H\n0.752505 0.220657 0.013603 H\n0.220657 0.752505 0.513603 H\n0.247495 0.779343 0.986397 H\n0.701277 0.090563 0.490531 H\n0.909437 0.298723 0.009469 H\n0.298723 0.909437 0.509469 H\n0.090563 0.701277 0.990531 H\n0.885573 0.083186 0.485089 H\n0.916814 0.114427 0.014911 H\n0.114427 0.916814 0.514911 H\n0.083186 0.885573 0.985089 H\n0.436327 0.292796 0.811685 H\n0.707204 0.563673 0.688315 H\n0.563673 0.707204 0.188315 H\n0.292796 0.436327 0.311685 H\n0.557153 0.274507 0.920659 H\n0.725493 0.442847 0.579341 H\n0.442847 0.725493 0.079341 H\n0.274507 0.557153 0.420659 H\n0.558385 0.269663 0.636900 H\n0.730337 0.441615 0.863100 H\n0.441615 0.730337 0.363100 H\n0.269663 0.558385 0.136900 H\n0.413075 0.158918 0.735601 H\n0.841082 0.586925 0.764399 H\n0.586925 0.841082 0.264399 H\n0.158918 0.413075 0.235601 H\n0.807794 0.048767 0.792769 H\n0.951233 0.192206 0.707231 H\n0.192206 0.951233 0.207231 H\n0.048767 0.807794 0.292769 H\n0.573279 0.048567 0.838588 H\n0.951433 0.426721 0.661412 H\n0.426721 0.951433 0.161412 H\n0.048567 0.573279 0.338588 H\n0.338146 0.519806 0.916853 H\n0.480194 0.661854 0.583147 H\n0.661854 0.480194 0.083147 H\n0.519806 0.338146 0.416853 H\n0.391208 0.413167 0.001284 H\n0.586833 0.608792 0.498716 H\n0.608792 0.586833 0.998716 H\n0.413167 0.391208 0.501284 H\n0.302908 0.340664 0.930872 H\n0.659336 0.697092 0.569128 H\n0.697092 0.659336 0.069128 H\n0.340664 0.302908 0.430872 H\n0.415230 0.104965 0.598581 H\n0.895035 0.584770 0.901419 H\n0.584770 0.895035 0.401419 H\n0.104965 0.415230 0.098581 H\n0.360920 0.974534 0.673350 H\n0.025466 0.639080 0.826650 H\n0.639080 0.025466 0.326650 H\n0.974534 0.360920 0.173350 H\n0.533861 0.952600 0.625938 H\n0.047400 0.466139 0.874062 H\n0.466139 0.047400 0.374062 H\n0.952600 0.533861 0.125938 H\n0.751549 0.862568 0.885544 H\n0.137432 0.248451 0.614456 H\n0.248451 0.137432 0.114456 H\n0.862568 0.751549 0.385544 H\n0.600319 0.898682 0.953315 H\n0.101318 0.399681 0.546685 H\n0.399681 0.101318 0.046685 H\n0.898682 0.600319 0.453315 H\n0.759302 0.966236 0.965204 H\n0.033764 0.240698 0.534796 H\n0.240698 0.033764 0.034796 H\n0.966236 0.759302 0.465204 H\n0.380076 0.412931 0.938474 C\n0.587069 0.619924 0.561526 C\n0.619924 0.587069 0.061526 C\n0.412931 0.380076 0.438474 C\n0.449506 0.030668 0.648375 C\n0.969332 0.550494 0.851625 C\n0.550494 0.969332 0.351625 C\n0.030668 0.449506 0.148375 C\n0.691944 0.942724 0.921830 C\n0.057276 0.308056 0.578170 C\n0.308056 0.057276 0.078170 C\n0.942724 0.691944 0.421830 C\n0.295857 0.527487 0.694757 C\n0.472513 0.704143 0.805243 C\n0.704143 0.472513 0.305243 C\n0.527487 0.295857 0.194757 C\n0.832830 0.914167 0.671117 C\n0.085833 0.167170 0.828883 C\n0.167170 0.085833 0.328883 C\n0.914167 0.832830 0.171117 C\n0.787072 0.137481 0.511574 C\n0.862519 0.212928 0.988426 C\n0.212928 0.862519 0.488426 C\n0.137481 0.787072 0.011574 C\n0.509149 0.360694 0.815638 N\n0.639306 0.490851 0.684362 N\n0.490851 0.639306 0.184362 N\n0.360694 0.509149 0.315638 N\n0.518403 0.373161 0.898113 N\n0.626839 0.481597 0.601887 N\n0.481597 0.626839 0.101887 N\n0.373161 0.518403 0.398113 N\n0.600902 0.194653 0.678329 N\n0.805347 0.399098 0.821671 N\n0.399098 0.805347 0.321671 N\n0.194653 0.600902 0.178329 N\n0.498892 0.100559 0.709965 N\n0.899441 0.501108 0.790035 N\n0.501108 0.899441 0.290035 N\n0.100559 0.498892 0.209965 N\n0.756304 0.128112 0.824604 N\n0.871888 0.243696 0.675396 N\n0.243696 0.871888 0.175396 N\n0.128112 0.756304 0.324604 N\n0.642399 0.071945 0.875272 N\n0.928055 0.357601 0.624728 N\n0.357601 0.928055 0.124728 N\n0.071945 0.642399 0.375272 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 0.9877685117365504,
"density_atomic": 0.09649285949242031,
"volume": 1575.246093851534,
"volume_molar": 6.241022176851387,
"formula_full": "Al8 H96 C24 N24",
"formula_reduced": "AlH12(CN)3",
"formula_anonymous": "AB3C3D12",
"energy": -810.48687678,
"energy_per_atom": -5.332150505131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.82287678,
"band_gap": 3.7497,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.813000Z",
"spacegroup": 15
},
{
"id": "mp-1032213",
"created_at": "2022-09-04T14:39:23.571086Z",
"structure_string": "Mg6 Nb1 Fe1 O8\n1.0\n8.817811 0.000000 -0.000000\n0.000000 4.326390 0.000000\n-0.000000 0.000000 4.326390\nMg Nb Fe O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237468 0.000000 0.500000 Mg\n0.762532 0.000000 0.500000 Mg\n0.237468 0.500000 -0.000000 Mg\n0.762532 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Nb\n0.000000 0.000000 -0.000000 Fe\n0.254732 0.000000 0.000000 O\n0.745268 0.000000 -0.000000 O\n0.251006 0.500000 0.500000 O\n0.748994 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 4.251502152083077,
"density_atomic": 0.09694108238609955,
"volume": 165.04870387432615,
"volume_molar": 6.212165793667183,
"formula_full": "Mg6 Nb1 Fe1 O8",
"formula_reduced": "Mg6NbFeO8",
"formula_anonymous": "ABC6D8",
"energy": -108.06013572,
"energy_per_atom": -6.7537584825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.30813572,
"band_gap": 0.4918999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0951322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.763000Z",
"spacegroup": 123
},
{
"id": "mp-1239205",
"created_at": "2022-09-04T14:39:18.846450Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.023637 0.000000 0.000000\n0.000000 6.927959 0.000000\n0.000000 6.937173 13.252026\nTa Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000744 0.248942 0.502336 Cr\n0.000744 0.751058 0.997664 Cr\n0.999256 0.751058 0.497664 Cr\n0.999256 0.248942 0.002336 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.659463 0.000000 0.750000 Ag\n0.340537 0.000000 0.250000 Ag\n0.978915 0.500000 0.250000 Ag\n0.021085 0.500000 0.750000 Ag\n0.161219 0.104714 0.394447 S\n0.161219 0.895286 0.105553 S\n0.831587 0.396836 0.600884 S\n0.831587 0.603164 0.899116 S\n0.838781 0.895286 0.605553 S\n0.838781 0.104714 0.894447 S\n0.168413 0.603164 0.399116 S\n0.168413 0.396836 0.100884 S\n0.333640 0.151060 0.604431 S\n0.333640 0.848940 0.895569 S\n0.666360 0.848940 0.395569 S\n0.666360 0.151060 0.104431 S\n0.670287 0.357702 0.396915 S\n0.670287 0.642298 0.103085 S\n0.329713 0.642298 0.603085 S\n0.329713 0.357702 0.896915 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 4.859421876961161,
"density_atomic": 0.05063043409463196,
"volume": 553.027057750798,
"volume_molar": 11.894309949514124,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -183.92170521,
"energy_per_atom": -6.5686323289285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.87370521,
"band_gap": 0.2746999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0001097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.187000Z",
"spacegroup": 13
},
{
"id": "mp-1212368",
"created_at": "2022-09-04T14:39:28.747328Z",
"structure_string": "Ho4 Be4 Ge2 O14\n1.0\n7.430035 0.000000 0.000000\n0.000000 7.430035 0.000000\n0.000000 0.000000 4.805607\nHo Be Ge O\n4 4 2 14\ndirect\n0.157701 0.342299 0.506675 Ho\n0.842299 0.657701 0.506675 Ho\n0.657701 0.157701 0.493325 Ho\n0.342299 0.842299 0.493325 Ho\n0.635174 0.864826 0.950732 Be\n0.364826 0.135174 0.950732 Be\n0.135174 0.635174 0.049268 Be\n0.864826 0.364826 0.049268 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188178 O\n0.500000 0.000000 0.811822 O\n0.641777 0.858223 0.281576 O\n0.358223 0.141777 0.281576 O\n0.141777 0.641777 0.718424 O\n0.858223 0.358223 0.718424 O\n0.081549 0.828570 0.219125 O\n0.918451 0.171430 0.219125 O\n0.171430 0.081549 0.780875 O\n0.418451 0.328570 0.780875 O\n0.828570 0.918451 0.780875 O\n0.581549 0.671430 0.780875 O\n0.328570 0.581549 0.219125 O\n0.671430 0.418451 0.219125 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-Ho-O",
"density": 6.66631300750072,
"density_atomic": 0.09046514238026658,
"volume": 265.2955532763876,
"volume_molar": 6.656863186802021,
"formula_full": "Ho4 Be4 Ge2 O14",
"formula_reduced": "Ho2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.76438264,
"energy_per_atom": -7.948515943333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14638264,
"band_gap": 4.4313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.012000Z",
"spacegroup": 113
}
]
}