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=1714",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1712",
"results": [
{
"id": "mp-763328",
"created_at": "2022-09-04T14:44:50.008025Z",
"structure_string": "Co4 O1 F11\n1.0\n5.067059 0.000000 0.000000\n-0.006247 5.350411 0.000000\n-0.111805 -0.476671 7.247531\nCo O F\n4 1 11\ndirect\n0.496110 0.499547 0.993757 Co\n0.998774 0.999939 0.999824 Co\n0.490967 0.498779 0.513008 Co\n0.996705 0.999182 0.499542 Co\n0.406957 0.502864 0.759316 O\n0.881877 0.000997 0.253372 F\n0.197237 0.312008 0.056666 F\n0.605955 0.500072 0.240918 F\n0.299328 0.815732 0.057826 F\n0.809119 0.316341 0.556274 F\n0.308587 0.188220 0.440885 F\n0.689525 0.811995 0.562348 F\n0.192964 0.684191 0.440308 F\n0.700876 0.182587 0.938131 F\n0.803101 0.688642 0.941981 F\n0.121919 0.998903 0.745844 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 3.89356921904256,
"density_atomic": 0.08143044263981687,
"volume": 196.4867128473217,
"volume_molar": 7.3954415139766985,
"formula_full": "Co4 O1 F11",
"formula_reduced": "Co4OF11",
"formula_anonymous": "AB4C11",
"energy": -85.75066376,
"energy_per_atom": -5.359416485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.42966376,
"band_gap": 0.6344,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.0048933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.183000Z",
"spacegroup": 1
},
{
"id": "mp-979285",
"created_at": "2022-09-04T14:44:54.025207Z",
"structure_string": "Xe1\n1.0\n-2.947942 2.947942 2.947942\n2.947942 -2.947942 2.947942\n2.947942 2.947942 -2.947942\nXe\n1\ndirect\n0.000000 0.000000 0.000000 Xe\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Xe"
],
"chemical_system": "Xe",
"density": 2.127521091102082,
"density_atomic": 0.00975850310748719,
"volume": 102.47473295702005,
"volume_molar": 61.71172662105858,
"formula_full": "Xe1",
"formula_reduced": "Xe",
"formula_anonymous": "A",
"energy": -0.03423668,
"energy_per_atom": -0.03423668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.03423668,
"band_gap": 6.236800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.647000Z",
"spacegroup": 229
},
{
"id": "mp-1207040",
"created_at": "2022-09-04T14:44:30.198398Z",
"structure_string": "Ba2 In1 Os1 O6\n1.0\n0.000000 4.170101 4.170101\n4.170101 0.000000 4.170101\n4.170101 4.170101 0.000000\nBa In Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Os\n0.760781 0.239219 0.239219 O\n0.239219 0.760781 0.760781 O\n0.239219 0.760781 0.239219 O\n0.760781 0.239219 0.760781 O\n0.239219 0.239219 0.760781 O\n0.760781 0.760781 0.239219 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"In",
"Os",
"O"
],
"chemical_system": "Ba-In-O-Os",
"density": 7.736281627048708,
"density_atomic": 0.0689493669560107,
"volume": 145.03396392863104,
"volume_molar": 8.734149457589787,
"formula_full": "Ba2 In1 Os1 O6",
"formula_reduced": "Ba2InOsO6",
"formula_anonymous": "ABC2D6",
"energy": -70.70979681,
"energy_per_atom": -7.070979681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.58779681,
"band_gap": 0.4224000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.647000Z",
"spacegroup": 225
},
{
"id": "mp-556841",
"created_at": "2022-09-04T14:44:29.915733Z",
"structure_string": "La12 Tm12 S36\n1.0\n3.999776 0.000000 0.000000\n0.000000 16.484070 0.000000\n0.000000 0.000000 21.432247\nLa Tm S\n12 12 36\ndirect\n0.250000 0.693859 0.420836 La\n0.750000 0.340877 0.254581 La\n0.750000 0.840877 0.245419 La\n0.250000 0.330047 0.912917 La\n0.250000 0.159123 0.754581 La\n0.750000 0.806141 0.920836 La\n0.250000 0.659123 0.745419 La\n0.750000 0.306141 0.579164 La\n0.750000 0.169953 0.412917 La\n0.250000 0.193859 0.079164 La\n0.750000 0.669953 0.087083 La\n0.250000 0.830047 0.587083 La\n0.750000 0.405031 0.750400 Tm\n0.750000 0.934074 0.420305 Tm\n0.250000 0.443184 0.431011 Tm\n0.750000 0.905031 0.749600 Tm\n0.250000 0.943184 0.068989 Tm\n0.250000 0.565926 0.920305 Tm\n0.250000 0.594969 0.249600 Tm\n0.250000 0.065926 0.579695 Tm\n0.750000 0.434074 0.079695 Tm\n0.750000 0.556816 0.568989 Tm\n0.750000 0.056816 0.931011 Tm\n0.250000 0.094969 0.250400 Tm\n0.250000 0.730118 0.178497 S\n0.250000 0.948780 0.193061 S\n0.250000 0.708638 0.982645 S\n0.750000 0.051220 0.806939 S\n0.250000 0.823864 0.815116 S\n0.750000 0.341415 0.436867 S\n0.250000 0.542609 0.052130 S\n0.250000 0.854224 0.351471 S\n0.750000 0.457391 0.947870 S\n0.750000 0.551220 0.693061 S\n0.750000 0.291362 0.017355 S\n0.750000 0.645776 0.851471 S\n0.750000 0.059156 0.057938 S\n0.750000 0.559156 0.442062 S\n0.250000 0.158585 0.936867 S\n0.250000 0.463553 0.817834 S\n0.250000 0.440844 0.557938 S\n0.250000 0.963553 0.682166 S\n0.250000 0.658585 0.563133 S\n0.750000 0.536447 0.182166 S\n0.250000 0.230118 0.321503 S\n0.250000 0.448780 0.306939 S\n0.750000 0.269882 0.821503 S\n0.750000 0.036447 0.317834 S\n0.750000 0.957391 0.552130 S\n0.750000 0.145776 0.648529 S\n0.750000 0.676136 0.315116 S\n0.750000 0.176136 0.184884 S\n0.750000 0.791362 0.482645 S\n0.250000 0.354224 0.148529 S\n0.750000 0.841415 0.063133 S\n0.750000 0.769882 0.678497 S\n0.250000 0.208638 0.517355 S\n0.250000 0.940844 0.942062 S\n0.250000 0.323864 0.684884 S\n0.250000 0.042609 0.447870 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"La",
"Tm",
"S"
],
"chemical_system": "La-S-Tm",
"density": 5.6974583828726,
"density_atomic": 0.042460335790677525,
"volume": 1413.0835021133637,
"volume_molar": 14.18297959226739,
"formula_full": "La12 Tm12 S36",
"formula_reduced": "LaTmS3",
"formula_anonymous": "ABC3",
"energy": -408.75998312,
"energy_per_atom": -6.812666385333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.65198312,
"band_gap": 0.8731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0572356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.773000Z",
"spacegroup": 62
},
{
"id": "mp-1178466",
"created_at": "2022-09-04T14:44:43.510095Z",
"structure_string": "Fe12 O6 F12\n1.0\n2.680438 4.786211 0.000000\n-2.680438 4.786211 0.000000\n0.000000 0.004555 14.279739\nFe O F\n12 6 12\ndirect\n0.998228 0.014332 0.647052 Fe\n0.014332 0.998228 0.147052 Fe\n0.634228 0.649355 0.812015 Fe\n0.650865 0.645937 0.522109 Fe\n0.649355 0.634228 0.312015 Fe\n0.645937 0.650865 0.022109 Fe\n0.354063 0.349135 0.977891 Fe\n0.350645 0.365772 0.687985 Fe\n0.349135 0.354063 0.477891 Fe\n0.365772 0.350645 0.187985 Fe\n0.985668 0.001772 0.852948 Fe\n0.001772 0.985668 0.352948 Fe\n0.678153 0.351563 0.914996 O\n0.351563 0.678153 0.414996 O\n0.648437 0.321847 0.585004 O\n0.321847 0.648437 0.085004 O\n0.267112 0.732888 0.750000 O\n0.732888 0.267112 0.250000 O\n0.017014 0.321479 0.749436 F\n0.321479 0.017014 0.249436 F\n0.356811 0.984596 0.918330 F\n0.984596 0.356811 0.418330 F\n0.337216 0.051135 0.582521 F\n0.051135 0.337216 0.082521 F\n0.948865 0.662784 0.917479 F\n0.662784 0.948865 0.417479 F\n0.015404 0.643189 0.581670 F\n0.643189 0.015404 0.081670 F\n0.678521 0.982986 0.750564 F\n0.982986 0.678521 0.250564 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.505456802464038,
"density_atomic": 0.08187916076855258,
"volume": 366.39359415029736,
"volume_molar": 7.354912658451344,
"formula_full": "Fe12 O6 F12",
"formula_reduced": "Fe2OF2",
"formula_anonymous": "AB2C2",
"energy": -216.79276794,
"energy_per_atom": -7.2264255980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.05476794,
"band_gap": 2.1602,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9992014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.665000Z",
"spacegroup": 15
},
{
"id": "mp-1246221",
"created_at": "2022-09-04T14:44:54.594654Z",
"structure_string": "Sr6 Bi6 N10\n1.0\n6.377823 0.224589 0.622614\n-0.492243 7.043793 0.128723\n-1.638252 -2.815578 10.465345\nSr Bi N\n6 6 10\ndirect\n0.770720 0.389324 0.552372 Sr\n0.229280 0.610676 0.447628 Sr\n0.658525 0.799080 0.886286 Sr\n0.341475 0.200920 0.113714 Sr\n0.683452 0.788645 0.271614 Sr\n0.316548 0.211355 0.728386 Sr\n0.878458 0.288373 0.900262 Bi\n0.121542 0.711627 0.099738 Bi\n0.728540 0.931689 0.598017 Bi\n0.271460 0.068311 0.401983 Bi\n0.165538 0.741112 0.775026 Bi\n0.834462 0.258888 0.224974 Bi\n0.948409 0.984312 0.770631 N\n0.051591 0.015688 0.229369 N\n0.832502 0.685670 0.468557 N\n0.167498 0.314330 0.531443 N\n0.665835 0.410634 0.785892 N\n0.334165 0.589366 0.214108 N\n0.425580 0.850209 0.682045 N\n0.574420 0.149791 0.317955 N\n0.301856 0.840078 0.970285 N\n0.698144 0.159922 0.029715 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"N"
],
"chemical_system": "Bi-N-Sr",
"density": 6.618749736360874,
"density_atomic": 0.04567968509524375,
"volume": 481.614528518076,
"volume_molar": 13.1834112854404,
"formula_full": "Sr6 Bi6 N10",
"formula_reduced": "Sr3Bi3N5",
"formula_anonymous": "A3B3C5",
"energy": -120.95518255,
"energy_per_atom": -5.497962843181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.34518255,
"band_gap": 1.2530999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.423000Z",
"spacegroup": 2
},
{
"id": "mp-20940",
"created_at": "2022-09-04T14:44:53.647293Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.400747 0.000000 0.000000\n0.000000 5.523009 0.000000\n0.000000 0.000000 7.692163\nTi Cd O\n4 4 12\ndirect\n0.756571 0.668412 0.250749 Ti\n0.243429 0.168412 0.749251 Ti\n0.243429 0.168412 0.250749 Ti\n0.756571 0.668412 0.749251 Ti\n0.261003 0.694595 0.500000 Cd\n0.738997 0.194595 0.500000 Cd\n0.750259 0.116696 0.000000 Cd\n0.249741 0.616696 0.000000 Cd\n0.049850 0.841384 0.795240 O\n0.950150 0.341384 0.204760 O\n0.950150 0.341384 0.795240 O\n0.049850 0.841384 0.204760 O\n0.444575 0.439411 0.702494 O\n0.555425 0.939411 0.297506 O\n0.555425 0.939411 0.702494 O\n0.444575 0.439411 0.297506 O\n0.161993 0.110984 0.500000 O\n0.838007 0.610984 0.500000 O\n0.336738 0.169411 0.000000 O\n0.663262 0.669411 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Cd",
"O"
],
"chemical_system": "Cd-O-Ti",
"density": 6.029352450479733,
"density_atomic": 0.08716696665530604,
"volume": 229.44471704617422,
"volume_molar": 6.908741913452162,
"formula_full": "Ti4 Cd4 O12",
"formula_reduced": "TiCdO3",
"formula_anonymous": "ABC3",
"energy": -147.43539695,
"energy_per_atom": -7.3717698475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.19139695,
"band_gap": 2.5503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.761000Z",
"spacegroup": 26
},
{
"id": "mp-560208",
"created_at": "2022-09-04T14:44:44.399077Z",
"structure_string": "K12 Nb4 As8 O36\n1.0\n5.539842 0.000000 0.000000\n0.000000 8.023286 0.000000\n0.000000 0.000000 22.948522\nK Nb As O\n12 4 8 36\ndirect\n0.250000 0.478951 0.797111 K\n0.750000 0.847796 0.401121 K\n0.750000 0.121872 0.032858 K\n0.750000 0.378128 0.532858 K\n0.750000 0.521049 0.202889 K\n0.250000 0.152204 0.598879 K\n0.250000 0.021049 0.297111 K\n0.250000 0.621872 0.467142 K\n0.750000 0.978951 0.702889 K\n0.750000 0.652204 0.901121 K\n0.250000 0.878128 0.967142 K\n0.250000 0.347796 0.098879 K\n0.250000 0.817577 0.145933 Nb\n0.250000 0.682423 0.645933 Nb\n0.750000 0.317577 0.354067 Nb\n0.750000 0.182423 0.854067 Nb\n0.750000 0.857531 0.561762 As\n0.750000 0.452800 0.709123 As\n0.250000 0.547200 0.290877 As\n0.750000 0.047200 0.209123 As\n0.250000 0.357531 0.938238 As\n0.250000 0.142469 0.438238 As\n0.750000 0.642469 0.061762 As\n0.250000 0.952800 0.790877 As\n0.750000 0.298097 0.659300 O\n0.250000 0.900638 0.718496 O\n0.995892 0.665934 0.110637 O\n0.250000 0.979855 0.093529 O\n0.750000 0.479855 0.406471 O\n0.003215 0.087123 0.798355 O\n0.503215 0.912877 0.201645 O\n0.996785 0.912877 0.201645 O\n0.496785 0.412877 0.298355 O\n0.750000 0.201903 0.159300 O\n0.750000 0.705907 0.510853 O\n0.004108 0.165934 0.389363 O\n0.503215 0.587123 0.701645 O\n0.250000 0.520145 0.593529 O\n0.750000 0.400638 0.781504 O\n0.504108 0.834066 0.610637 O\n0.495892 0.334066 0.889363 O\n0.995892 0.834066 0.610637 O\n0.003215 0.412877 0.298355 O\n0.750000 0.099362 0.281504 O\n0.004108 0.334066 0.889363 O\n0.250000 0.798097 0.840700 O\n0.996785 0.587123 0.701645 O\n0.750000 0.020145 0.906471 O\n0.495892 0.165934 0.389363 O\n0.750000 0.794093 0.010853 O\n0.750000 0.441848 0.041499 O\n0.250000 0.701903 0.340700 O\n0.250000 0.205907 0.989147 O\n0.250000 0.941848 0.458501 O\n0.250000 0.599362 0.218496 O\n0.250000 0.558152 0.958501 O\n0.496785 0.087123 0.798355 O\n0.504108 0.665934 0.110637 O\n0.250000 0.294093 0.489147 O\n0.750000 0.058152 0.541499 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Nb",
"As",
"O"
],
"chemical_system": "As-K-Nb-O",
"density": 3.282229367499298,
"density_atomic": 0.05882296050690335,
"volume": 1020.0098649057031,
"volume_molar": 10.237738305084548,
"formula_full": "K12 Nb4 As8 O36",
"formula_reduced": "K3NbAs2O9",
"formula_anonymous": "AB2C3D9",
"energy": -404.99939635,
"energy_per_atom": -6.7499899391666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.26739635,
"band_gap": 3.3956,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.074496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.906000Z",
"spacegroup": 62
},
{
"id": "mp-558834",
"created_at": "2022-09-04T14:44:54.954741Z",
"structure_string": "Eu8 B20 Br4 O36\n1.0\n6.545083 0.000000 0.000000\n0.000000 11.496952 0.000000\n0.000000 0.000000 11.625361\nEu B Br O\n8 20 4 36\ndirect\n0.846444 0.262103 0.533116 Eu\n0.346444 0.762103 0.966884 Eu\n0.002880 0.049275 0.254962 Eu\n0.346444 0.237897 0.033116 Eu\n0.002880 0.950725 0.745038 Eu\n0.846444 0.737897 0.466884 Eu\n0.502880 0.549275 0.245038 Eu\n0.502880 0.450725 0.754962 Eu\n0.810088 0.736433 0.036013 B\n0.973495 0.503049 0.750680 B\n0.848021 0.298359 0.186759 B\n0.973495 0.496951 0.249320 B\n0.473495 0.003049 0.749320 B\n0.473495 0.996951 0.250680 B\n0.699406 0.824899 0.224760 B\n0.848021 0.701641 0.813241 B\n0.031580 0.719681 0.205450 B\n0.310088 0.763567 0.536013 B\n0.031580 0.280319 0.794550 B\n0.531580 0.780319 0.705450 B\n0.810088 0.263567 0.963987 B\n0.348021 0.201641 0.686759 B\n0.199406 0.675101 0.724760 B\n0.348021 0.798359 0.313241 B\n0.199406 0.324899 0.275240 B\n0.699406 0.175101 0.775240 B\n0.310088 0.236433 0.463987 B\n0.531580 0.219681 0.294550 B\n0.131558 0.000000 0.000000 Br\n0.869476 0.000000 0.500000 Br\n0.631558 0.500000 0.500000 Br\n0.369476 0.500000 0.000000 Br\n0.749155 0.268730 0.076288 O\n0.657934 0.047562 0.783752 O\n0.569111 0.230045 0.685954 O\n0.154189 0.731561 0.611603 O\n0.001937 0.287181 0.923100 O\n0.249155 0.768730 0.423712 O\n0.750523 0.772977 0.722778 O\n0.749155 0.731270 0.923712 O\n0.569111 0.769955 0.314046 O\n0.930079 0.613877 0.261180 O\n0.750523 0.227023 0.277222 O\n0.069111 0.269955 0.185954 O\n0.657934 0.952438 0.216248 O\n0.820067 0.573772 0.791789 O\n0.157934 0.547562 0.716248 O\n0.930079 0.386123 0.738820 O\n0.320067 0.073772 0.708211 O\n0.416424 0.682271 0.754610 O\n0.154189 0.268439 0.388397 O\n0.069111 0.730045 0.814046 O\n0.654189 0.231561 0.888397 O\n0.501937 0.787181 0.576900 O\n0.430079 0.113877 0.238820 O\n0.654189 0.768439 0.111603 O\n0.916424 0.817729 0.254610 O\n0.501937 0.212819 0.423100 O\n0.320067 0.926228 0.291789 O\n0.820067 0.426228 0.208211 O\n0.430079 0.886123 0.761180 O\n0.157934 0.452438 0.283752 O\n0.250523 0.727023 0.222778 O\n0.001937 0.712819 0.076900 O\n0.916424 0.182271 0.745390 O\n0.250523 0.272977 0.777222 O\n0.249155 0.231270 0.576288 O\n0.416424 0.317729 0.245390 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Eu",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-Eu-O",
"density": 4.418139138556761,
"density_atomic": 0.07773284953166196,
"volume": 874.7910363468974,
"volume_molar": 7.747227583040136,
"formula_full": "Eu8 B20 Br4 O36",
"formula_reduced": "Eu2B5BrO9",
"formula_anonymous": "AB2C5D9",
"energy": -604.1276929300001,
"energy_per_atom": -8.884230778382355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.25969293,
"band_gap": 0.8801000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.050000Z",
"spacegroup": 34
},
{
"id": "mp-555563",
"created_at": "2022-09-04T14:44:53.670588Z",
"structure_string": "P8 H48 C16 S16 N8 Cl16 O32\n1.0\n7.829641 0.000000 0.000000\n0.000000 11.385727 0.000000\n0.000000 5.177052 24.114053\nP H C S N Cl O\n8 48 16 16 8 16 32\ndirect\n0.789619 0.456625 0.307657 P\n0.254166 0.557225 0.192211 P\n0.754166 0.942775 0.807789 P\n0.745834 0.442775 0.807789 P\n0.289619 0.043375 0.692343 P\n0.710381 0.956625 0.307657 P\n0.210381 0.543375 0.692343 P\n0.245834 0.057225 0.192211 P\n0.870336 0.908652 0.145950 H\n0.804566 0.960905 0.455052 H\n0.663262 0.685068 0.921017 H\n0.304566 0.539095 0.544948 H\n0.899008 0.409035 0.486489 H\n0.630669 0.171870 0.955228 H\n0.370336 0.591348 0.854050 H\n0.823689 0.187865 0.993719 H\n0.619657 0.478106 0.072504 H\n0.303180 0.998846 0.886750 H\n0.171981 0.275523 0.311912 H\n0.836083 0.798735 0.615651 H\n0.323689 0.312135 0.006281 H\n0.203579 0.171806 0.490449 H\n0.336083 0.701265 0.384349 H\n0.844763 0.205874 0.641950 H\n0.176311 0.812135 0.006281 H\n0.328019 0.775523 0.311912 H\n0.695434 0.460905 0.455052 H\n0.380343 0.521894 0.927496 H\n0.344763 0.294126 0.358050 H\n0.796421 0.828194 0.509551 H\n0.196820 0.498846 0.886750 H\n0.600992 0.909035 0.486489 H\n0.119657 0.021894 0.927496 H\n0.880343 0.978106 0.072504 H\n0.296421 0.671806 0.490449 H\n0.195434 0.039095 0.544948 H\n0.399008 0.090965 0.513511 H\n0.663917 0.298735 0.615651 H\n0.100992 0.590965 0.513511 H\n0.655237 0.705874 0.641950 H\n0.828019 0.724477 0.688088 H\n0.671981 0.224477 0.688088 H\n0.336738 0.314932 0.078983 H\n0.836738 0.185068 0.921017 H\n0.869331 0.671870 0.955228 H\n0.629664 0.408652 0.145950 H\n0.129664 0.091348 0.854050 H\n0.130669 0.328130 0.044772 H\n0.803180 0.501154 0.113250 H\n0.369331 0.828130 0.044772 H\n0.155237 0.794126 0.358050 H\n0.163917 0.201265 0.384349 H\n0.703579 0.328194 0.509551 H\n0.696820 0.001154 0.113250 H\n0.163262 0.814932 0.078983 H\n0.676311 0.687865 0.993719 H\n0.706626 0.219182 0.645631 C\n0.206626 0.280818 0.354369 C\n0.664381 0.486573 0.113612 C\n0.335619 0.513427 0.886388 C\n0.227566 0.617072 0.525624 C\n0.772434 0.382928 0.474376 C\n0.258795 0.289045 0.046558 C\n0.727566 0.882928 0.474376 C\n0.758795 0.210955 0.953442 C\n0.241205 0.789045 0.046558 C\n0.793374 0.719182 0.645631 C\n0.272434 0.117072 0.525624 C\n0.835619 0.986573 0.113612 C\n0.293374 0.780818 0.354369 C\n0.164381 0.013427 0.886388 C\n0.741205 0.710955 0.953442 C\n0.891657 0.590434 0.629388 S\n0.574068 0.617104 0.130600 S\n0.297585 0.212351 0.573374 S\n0.608343 0.090434 0.629388 S\n0.757806 0.869612 0.938500 S\n0.797585 0.287649 0.426626 S\n0.202415 0.712351 0.573374 S\n0.257806 0.630388 0.061500 S\n0.702415 0.787649 0.426626 S\n0.425932 0.382896 0.869400 S\n0.242194 0.130388 0.061500 S\n0.108343 0.409566 0.370612 S\n0.074068 0.882896 0.869400 S\n0.925932 0.117104 0.130600 S\n0.742194 0.369612 0.938500 S\n0.391657 0.909566 0.370612 S\n0.853656 0.902694 0.873058 N\n0.609289 0.881365 0.368718 N\n0.890711 0.381365 0.368718 N\n0.353656 0.597306 0.126942 N\n0.146344 0.097306 0.126942 N\n0.646344 0.402694 0.873058 N\n0.109289 0.618635 0.631282 N\n0.390711 0.118635 0.631282 N\n0.320829 0.684069 0.721843 Cl\n0.875623 0.600093 0.812780 Cl\n0.576146 0.524323 0.339788 Cl\n0.452573 0.173362 0.182001 Cl\n0.547427 0.826638 0.817999 Cl\n0.624377 0.100093 0.812780 Cl\n0.047427 0.673362 0.182001 Cl\n0.952573 0.326638 0.817999 Cl\n0.076146 0.975677 0.660212 Cl\n0.375623 0.899907 0.187220 Cl\n0.923854 0.024323 0.339788 Cl\n0.124377 0.399907 0.187220 Cl\n0.820829 0.815931 0.278157 Cl\n0.679171 0.315931 0.278157 Cl\n0.423854 0.475677 0.660212 Cl\n0.179171 0.184069 0.721843 Cl\n0.876823 0.907504 0.976111 O\n0.862947 0.488246 0.674241 O\n0.632651 0.254797 0.408824 O\n0.849702 0.582977 0.573341 O\n0.637053 0.988246 0.674241 O\n0.623177 0.407504 0.976111 O\n0.618294 0.720634 0.088357 O\n0.118294 0.779366 0.911643 O\n0.376823 0.592496 0.023889 O\n0.381706 0.279366 0.911643 O\n0.421498 0.304759 0.552653 O\n0.881706 0.220634 0.088357 O\n0.909976 0.422237 0.931394 O\n0.367349 0.745203 0.591176 O\n0.123177 0.092496 0.023889 O\n0.590024 0.922237 0.931394 O\n0.409976 0.077763 0.068606 O\n0.150298 0.417023 0.426659 O\n0.106554 0.882763 0.811863 O\n0.606554 0.617237 0.188137 O\n0.078502 0.804759 0.552653 O\n0.393446 0.382763 0.811863 O\n0.578502 0.695241 0.447347 O\n0.362947 0.011754 0.325759 O\n0.137053 0.511754 0.325759 O\n0.893446 0.117237 0.188137 O\n0.650298 0.082977 0.573341 O\n0.090024 0.577763 0.068606 O\n0.921498 0.195241 0.447347 O\n0.867349 0.754797 0.408824 O\n0.349702 0.917023 0.426659 O\n0.132651 0.245203 0.591176 O\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.6937469195950663,
"density_atomic": 0.06698686684178369,
"volume": 2149.6751048248557,
"volume_molar": 8.990031992724331,
"formula_full": "P8 H48 C16 S16 N8 Cl16 O32",
"formula_reduced": "PH6C2S2N(ClO2)2",
"formula_anonymous": "ABC2D2E2F4G6",
"energy": -783.25087265,
"energy_per_atom": -5.439242171180556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -748.5548726500001,
"band_gap": 3.7439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.673000Z",
"spacegroup": 14
},
{
"id": "mp-23963",
"created_at": "2022-09-04T14:44:53.680789Z",
"structure_string": "H4 I4 O12\n1.0\n5.716437 0.000000 0.000000\n0.000000 5.890396 0.000000\n0.000000 0.000000 8.004160\nH I O\n4 4 12\ndirect\n0.269650 0.679005 0.640330 H\n0.769650 0.820995 0.359670 H\n0.730350 0.179005 0.859670 H\n0.230350 0.320995 0.140330 H\n0.303231 0.092954 0.655807 I\n0.803231 0.407046 0.344193 I\n0.696769 0.592954 0.844193 I\n0.196769 0.907046 0.155807 I\n0.932105 0.021614 0.258403 O\n0.432105 0.478386 0.741597 O\n0.067895 0.521614 0.241597 O\n0.567895 0.978386 0.758403 O\n0.327250 0.195702 0.088656 O\n0.827250 0.304298 0.911344 O\n0.672750 0.695702 0.411344 O\n0.172750 0.804298 0.588656 O\n0.086084 0.839885 0.950338 O\n0.586084 0.660115 0.049662 O\n0.913916 0.339885 0.549662 O\n0.413916 0.160115 0.450338 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"H",
"I",
"O"
],
"chemical_system": "H-I-O",
"density": 4.335262986437991,
"density_atomic": 0.07420690527129026,
"volume": 269.5166969553945,
"volume_molar": 8.115337431178244,
"formula_full": "H4 I4 O12",
"formula_reduced": "HIO3",
"formula_anonymous": "ABC3",
"energy": -96.99566934,
"energy_per_atom": -4.849783467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.75166934,
"band_gap": 3.1847000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.591000Z",
"spacegroup": 19
},
{
"id": "mp-17785",
"created_at": "2022-09-04T14:44:42.879834Z",
"structure_string": "K4 Na8 Ga4 O12\n1.0\n6.245598 0.000000 0.000000\n0.000000 6.566474 0.000000\n0.000000 0.000000 10.347571\nK Na Ga O\n4 8 4 12\ndirect\n0.750000 0.659536 0.974106 K\n0.250000 0.840464 0.474106 K\n0.250000 0.340464 0.025894 K\n0.750000 0.159536 0.525894 K\n0.006662 0.992468 0.769059 Na\n0.993338 0.507532 0.269059 Na\n0.006662 0.492468 0.730941 Na\n0.493338 0.992468 0.769059 Na\n0.993338 0.007532 0.230941 Na\n0.506662 0.007532 0.230941 Na\n0.506662 0.507532 0.269059 Na\n0.493338 0.492468 0.730941 Na\n0.250000 0.830110 0.007951 Ga\n0.250000 0.330110 0.492049 Ga\n0.750000 0.669890 0.507951 Ga\n0.750000 0.169890 0.992049 Ga\n0.250000 0.713640 0.170109 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.250000 0.174806 0.640758 O\n0.750000 0.825194 0.359242 O\n0.250000 0.674806 0.859242 O\n0.750000 0.325194 0.140758 O\n0.750000 0.786360 0.670109 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.286360 0.829891 O\n0.250000 0.213640 0.329891 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"O"
],
"chemical_system": "Ga-K-Na-O",
"density": 3.1741709249483816,
"density_atomic": 0.06598015934430707,
"volume": 424.3699966513632,
"volume_molar": 9.12719947912585,
"formula_full": "K4 Na8 Ga4 O12",
"formula_reduced": "KNa2GaO3",
"formula_anonymous": "ABC2D3",
"energy": -140.69342837,
"energy_per_atom": -5.024765298928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.44942837,
"band_gap": 2.5055,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.237000Z",
"spacegroup": 62
}
]
}