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=formation_energy_per_atom&page=10409",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10407",
"results": [
{
"id": "mp-1028230",
"created_at": "2022-09-04T14:39:44.400210Z",
"structure_string": "Mg14 Al1 B1\n1.0\n6.182916 -0.016780 0.000000\n-3.105990 5.379732 0.000000\n0.000000 0.000000 10.113546\nMg Al B\n14 1 1\ndirect\n0.170977 0.335488 0.625000 Mg\n0.170450 0.835225 0.625000 Mg\n0.675122 0.334991 0.125000 Mg\n0.665056 0.333631 0.625000 Mg\n0.675122 0.840129 0.125000 Mg\n0.665056 0.831425 0.625000 Mg\n0.325249 0.157424 0.358429 Mg\n0.325249 0.157424 0.891571 Mg\n0.325249 0.667825 0.358429 Mg\n0.325249 0.667825 0.891571 Mg\n0.835442 0.167722 0.375975 Mg\n0.835442 0.167722 0.874025 Mg\n0.841114 0.670558 0.366370 Mg\n0.841114 0.670558 0.883630 Mg\n0.159581 0.329790 0.125000 Al\n0.164526 0.832263 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"B"
],
"chemical_system": "Al-B-Mg",
"density": 1.8691163079923547,
"density_atomic": 0.04763690811203303,
"volume": 335.87402361150345,
"volume_molar": 12.641754048850233,
"formula_full": "Mg14 Al1 B1",
"formula_reduced": "Mg14AlB",
"formula_anonymous": "ABC14",
"energy": -29.81669997,
"energy_per_atom": -1.863543748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.81669997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.189000Z",
"spacegroup": 38
},
{
"id": "mp-20698",
"created_at": "2022-09-04T14:39:44.401951Z",
"structure_string": "Li2 Co2 As2\n1.0\n3.759629 0.000000 0.000000\n0.000000 3.759629 0.000000\n0.000000 0.000000 6.121854\nLi Co As\n2 2 2\ndirect\n0.000000 0.500000 0.671409 Li\n0.500000 0.000000 0.328591 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.769288 As\n0.000000 0.500000 0.230712 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Co",
"As"
],
"chemical_system": "As-Co-Li",
"density": 5.4037572079822285,
"density_atomic": 0.06933911602384032,
"volume": 86.53124447010642,
"volume_molar": 8.685055572282542,
"formula_full": "Li2 Co2 As2",
"formula_reduced": "LiCoAs",
"formula_anonymous": "ABC",
"energy": -30.3700085,
"energy_per_atom": -5.061668083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.3700085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.416000Z",
"spacegroup": 129
},
{
"id": "mp-21122",
"created_at": "2022-09-04T14:39:44.401775Z",
"structure_string": "Nd2 Sb4 Pd2\n1.0\n4.486470 0.000000 0.000000\n0.000000 4.486470 0.000000\n0.000000 0.000000 9.954336\nNd Sb Pd\n2 4 2\ndirect\n0.500000 0.000000 0.246850 Nd\n0.000000 0.500000 0.753150 Nd\n0.500000 0.000000 0.845202 Sb\n0.000000 0.500000 0.154798 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"Pd"
],
"chemical_system": "Nd-Pd-Sb",
"density": 8.191136887743651,
"density_atomic": 0.0399271356216676,
"volume": 200.36498675498703,
"volume_molar": 15.082826920175846,
"formula_full": "Nd2 Sb4 Pd2",
"formula_reduced": "NdSb2Pd",
"formula_anonymous": "ABC2",
"energy": -43.96967243,
"energy_per_atom": -5.49620905375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.20167243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.746000Z",
"spacegroup": 129
},
{
"id": "mp-38586",
"created_at": "2022-09-04T14:39:44.406239Z",
"structure_string": "Ca2 Nd16 Se24\n1.0\n6.335091 6.331065 0.000000\n-6.335091 6.331065 0.000000\n0.000000 6.323642 13.409792\nCa Nd Se\n2 16 24\ndirect\n0.791602 0.416827 0.166725 Ca\n0.416827 0.791602 0.666725 Ca\n0.459640 0.707633 0.082917 Nd\n0.583539 0.711423 0.333265 Nd\n0.377654 0.124461 0.249995 Nd\n0.081683 0.458743 0.332714 Nd\n0.038912 0.916792 0.166642 Nd\n0.791556 0.042371 0.416588 Nd\n0.123154 0.749249 0.500978 Nd\n0.916792 0.038912 0.666642 Nd\n0.707633 0.459640 0.582917 Nd\n0.376946 0.248147 0.499774 Nd\n0.124461 0.377654 0.749995 Nd\n0.458743 0.081683 0.832714 Nd\n0.248147 0.376946 0.999774 Nd\n0.042371 0.791556 0.916588 Nd\n0.749249 0.123154 0.000978 Nd\n0.711423 0.583539 0.833265 Nd\n0.400862 0.048860 0.049480 Se\n0.120351 0.618211 0.117292 Se\n0.546517 0.400909 0.048486 Se\n0.428292 0.432311 0.285166 Se\n0.283737 0.784471 0.283644 Se\n0.071182 0.214270 0.216554 Se\n0.767876 0.764285 0.117037 Se\n0.733307 0.383091 0.382221 Se\n0.718501 0.069093 0.215867 Se\n0.450147 0.948427 0.450388 Se\n0.883509 0.733510 0.383576 Se\n0.764285 0.767876 0.617037 Se\n0.618211 0.120351 0.617292 Se\n0.098843 0.099103 0.450691 Se\n0.400909 0.546517 0.548486 Se\n0.069093 0.718501 0.715867 Se\n0.048860 0.400862 0.549480 Se\n0.784471 0.283737 0.783644 Se\n0.214270 0.071182 0.716554 Se\n0.099103 0.098843 0.950691 Se\n0.948427 0.450147 0.950388 Se\n0.733510 0.883509 0.883576 Se\n0.432311 0.428292 0.785166 Se\n0.383091 0.733307 0.882221 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Nd",
"Se"
],
"chemical_system": "Ca-Nd-Se",
"density": 6.611840977621793,
"density_atomic": 0.03904519743036648,
"volume": 1075.676466354233,
"volume_molar": 15.423512125249037,
"formula_full": "Ca2 Nd16 Se24",
"formula_reduced": "Ca(Nd2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -254.11548536,
"energy_per_atom": -6.0503686990476195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.78748536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.905000Z",
"spacegroup": 9
},
{
"id": "mp-1178448",
"created_at": "2022-09-04T14:39:44.406837Z",
"structure_string": "Cr3 N15 O45\n1.0\n5.433545 -9.411176 0.000000\n5.433545 9.411176 0.000000\n0.000000 0.000000 9.885878\nCr N O\n3 15 45\ndirect\n0.000000 0.305635 0.333333 Cr\n0.305635 0.000000 0.666667 Cr\n0.694365 0.694365 0.000000 Cr\n0.251098 0.904370 0.954269 N\n0.095630 0.346728 0.620936 N\n0.317584 0.747141 0.575242 N\n0.000000 0.078813 0.333333 N\n0.252859 0.570444 0.241909 N\n0.078813 0.000000 0.666667 N\n0.429556 0.682416 0.908576 N\n0.653272 0.748902 0.287602 N\n0.346728 0.095630 0.379064 N\n0.748902 0.653272 0.712398 N\n0.570444 0.252859 0.758091 N\n0.921187 0.921187 0.000000 N\n0.682416 0.429556 0.091424 N\n0.747141 0.317584 0.424758 N\n0.904370 0.251098 0.045731 N\n0.000000 0.967684 0.333333 O\n0.099220 0.906578 0.602282 O\n0.189313 0.810548 0.040638 O\n0.226791 0.864446 0.827406 O\n0.300927 0.969149 0.349964 O\n0.185704 0.689642 0.571564 O\n0.116969 0.511230 0.261552 O\n0.030851 0.331779 0.016631 O\n0.394261 0.883031 0.594886 O\n0.135554 0.362345 0.494073 O\n0.322211 0.701373 0.227053 O\n0.093422 0.192641 0.268949 O\n0.189452 0.378765 0.707305 O\n0.298627 0.620838 0.893719 O\n0.032316 0.032316 0.000000 O\n0.379162 0.677789 0.560386 O\n0.310358 0.496062 0.238230 O\n0.503938 0.814296 0.904897 O\n0.192641 0.093422 0.731051 O\n0.488770 0.605739 0.928219 O\n0.621235 0.810687 0.373972 O\n0.637655 0.773209 0.160740 O\n0.378765 0.189452 0.292695 O\n0.362345 0.135554 0.505927 O\n0.331779 0.030851 0.983369 O\n0.668221 0.699073 0.683297 O\n0.496062 0.310358 0.761770 O\n0.807359 0.900780 0.935615 O\n0.605739 0.488770 0.071781 O\n0.699073 0.668221 0.316703 O\n0.511230 0.116969 0.738448 O\n0.773209 0.637655 0.839260 O\n0.620838 0.298627 0.106281 O\n0.900780 0.807359 0.064385 O\n0.810687 0.621235 0.626028 O\n0.677789 0.379162 0.439614 O\n0.701373 0.322211 0.772947 O\n0.814296 0.503938 0.095103 O\n0.689642 0.185704 0.428436 O\n0.883031 0.394261 0.405114 O\n0.810548 0.189313 0.959362 O\n0.864446 0.226791 0.172594 O\n0.969149 0.300927 0.650036 O\n0.906578 0.099220 0.397718 O\n0.967684 0.000000 0.666667 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7837386810077183,
"density_atomic": 0.06231149106314541,
"volume": 1011.0494697704612,
"volume_molar": 9.664574956001719,
"formula_full": "Cr3 N15 O45",
"formula_reduced": "Cr(NO3)5",
"formula_anonymous": "AB5C15",
"energy": -429.02838532,
"energy_per_atom": -6.80997437015873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.11638532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9067765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.033000Z",
"spacegroup": 154
},
{
"id": "mp-1193285",
"created_at": "2022-09-04T14:39:44.409207Z",
"structure_string": "Pt4 N8 Cl8 O8\n1.0\n5.914640 0.000000 0.000000\n0.000000 5.914640 0.000000\n0.000000 0.000000 14.994185\nPt N Cl O\n4 8 8 8\ndirect\n0.500000 0.500000 0.206806 Pt\n0.000000 0.000000 0.706806 Pt\n0.000000 0.000000 0.293194 Pt\n0.500000 0.500000 0.793194 Pt\n0.500000 0.183640 0.304083 N\n0.500000 0.816360 0.304083 N\n0.683640 0.000000 0.804083 N\n0.316360 0.000000 0.804083 N\n0.000000 0.316360 0.195917 N\n0.000000 0.683640 0.195917 N\n0.816360 0.500000 0.695917 N\n0.183640 0.500000 0.695917 N\n0.500000 0.240609 0.092664 Cl\n0.500000 0.759391 0.092664 Cl\n0.740609 0.000000 0.592664 Cl\n0.259391 0.000000 0.592664 Cl\n0.000000 0.259391 0.407336 Cl\n0.000000 0.740609 0.407336 Cl\n0.759391 0.500000 0.907336 Cl\n0.240609 0.500000 0.907336 Cl\n0.165105 0.500000 0.229239 O\n0.834895 0.500000 0.229239 O\n0.000000 0.665105 0.729239 O\n0.000000 0.334895 0.729239 O\n0.334895 0.000000 0.270761 O\n0.665105 0.000000 0.270761 O\n0.500000 0.834895 0.770761 O\n0.500000 0.165105 0.770761 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pt",
"density": 4.128099177705529,
"density_atomic": 0.05337999568586292,
"volume": 524.5410689947935,
"volume_molar": 11.281643399598279,
"formula_full": "Pt4 N8 Cl8 O8",
"formula_reduced": "PtN2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -132.31140038,
"energy_per_atom": -4.725407156428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.90340038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.976000Z",
"spacegroup": 137
},
{
"id": "mp-13363",
"created_at": "2022-09-04T14:39:44.411149Z",
"structure_string": "Si2 Pt6\n1.0\n3.954708 3.882805 0.000000\n-3.954708 3.882805 0.000000\n0.000000 3.731071 3.967256\nSi Pt\n2 6\ndirect\n0.714614 0.714614 0.073590 Si\n0.285386 0.285386 0.926410 Si\n0.725884 0.274116 0.500000 Pt\n0.274116 0.725884 0.500000 Pt\n0.815530 0.184470 0.000000 Pt\n0.184470 0.815530 0.000000 Pt\n0.716633 0.716633 0.637021 Pt\n0.283367 0.283367 0.362979 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Pt"
],
"chemical_system": "Pt-Si",
"density": 16.718541510695527,
"density_atomic": 0.06566134326637772,
"volume": 121.83728815210588,
"volume_molar": 9.171516238358274,
"formula_full": "Si2 Pt6",
"formula_reduced": "SiPt3",
"formula_anonymous": "AB3",
"energy": -51.18821167,
"energy_per_atom": -6.39852645875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.33021167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.729000Z",
"spacegroup": 12
},
{
"id": "mp-568801",
"created_at": "2022-09-04T14:39:44.426214Z",
"structure_string": "Pr6 Cu2 Si2 Se14\n1.0\n5.357530 -9.279514 0.000000\n5.357530 9.279514 0.000000\n0.000000 0.000000 6.108789\nPr Cu Si Se\n6 2 2 14\ndirect\n0.873635 0.644737 0.253355 Pr\n0.228898 0.873635 0.753355 Pr\n0.771102 0.126365 0.253355 Pr\n0.644737 0.771102 0.753355 Pr\n0.126365 0.355263 0.753355 Pr\n0.355263 0.228898 0.253355 Pr\n0.000000 0.000000 0.226645 Cu\n0.000000 0.000000 0.726645 Cu\n0.666667 0.333333 0.839589 Si\n0.333333 0.666667 0.339589 Si\n0.254219 0.164234 0.739793 Se\n0.414892 0.522402 0.487850 Se\n0.835766 0.089985 0.739793 Se\n0.477598 0.892490 0.487850 Se\n0.164234 0.910015 0.239793 Se\n0.107510 0.585108 0.487850 Se\n0.745781 0.835766 0.239793 Se\n0.585108 0.477598 0.987850 Se\n0.333333 0.666667 0.968019 Se\n0.910015 0.745781 0.739793 Se\n0.666667 0.333333 0.468019 Se\n0.089985 0.254219 0.239793 Se\n0.522402 0.107510 0.987850 Se\n0.892490 0.414892 0.987850 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Pr-Se-Si",
"density": 5.834435608837418,
"density_atomic": 0.03951266099985891,
"volume": 607.4002457107533,
"volume_molar": 15.241040738869762,
"formula_full": "Pr6 Cu2 Si2 Se14",
"formula_reduced": "Pr3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy": -136.01490247,
"energy_per_atom": -5.667287602916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.40690247,
"band_gap": 1.3632999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.677000Z",
"spacegroup": 173
},
{
"id": "mp-1180407",
"created_at": "2022-09-04T14:39:44.429123Z",
"structure_string": "Mg1 Br2 O6\n1.0\n3.135003 5.501843 0.000000\n-3.135003 5.501843 0.000000\n0.000000 0.604107 4.497367\nMg Br O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.299669 0.299669 0.175526 Br\n0.700331 0.700331 0.824474 Br\n0.182924 0.182924 0.944412 O\n0.817076 0.817076 0.055588 O\n0.790712 0.242654 0.630466 O\n0.242654 0.790712 0.630466 O\n0.209288 0.757346 0.369534 O\n0.757346 0.209288 0.369534 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O",
"density": 2.998073682791411,
"density_atomic": 0.058010689964616495,
"volume": 155.14381927692176,
"volume_molar": 10.381087974773601,
"formula_full": "Mg1 Br2 O6",
"formula_reduced": "Mg(BrO3)2",
"formula_anonymous": "AB2C6",
"energy": -38.46827704,
"energy_per_atom": -4.274253004444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.50227704,
"band_gap": 0.2269,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0846629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.316000Z",
"spacegroup": 12
},
{
"id": "mp-2956",
"created_at": "2022-09-04T14:39:44.436063Z",
"structure_string": "Co8 Ge12 S12\n1.0\n5.702171 -5.694711 0.000000\n5.702171 5.694711 0.000000\n0.014911 0.000000 8.058801\nCo Ge S\n8 12 12\ndirect\n0.258964 0.253485 0.755930 Co\n0.741036 0.746515 0.244070 Co\n0.755930 0.258964 0.253485 Co\n0.244070 0.741036 0.746515 Co\n0.253485 0.755930 0.258964 Co\n0.756209 0.756209 0.756209 Co\n0.746515 0.244070 0.741036 Co\n0.243791 0.243791 0.243791 Co\n0.998387 0.334217 0.848157 Ge\n0.001613 0.665783 0.151843 Ge\n0.500464 0.165361 0.348600 Ge\n0.348600 0.500464 0.165361 Ge\n0.165361 0.348600 0.500464 Ge\n0.848157 0.998387 0.334217 Ge\n0.499536 0.834639 0.651400 Ge\n0.651400 0.499536 0.834639 Ge\n0.665783 0.151843 0.001613 Ge\n0.334217 0.848157 0.998387 Ge\n0.151843 0.001613 0.665783 Ge\n0.834639 0.651400 0.499536 Ge\n0.996621 0.654226 0.851742 S\n0.351168 0.500063 0.844651 S\n0.345774 0.148258 0.003379 S\n0.851742 0.996621 0.654226 S\n0.654226 0.851742 0.996621 S\n0.648832 0.499937 0.155349 S\n0.155349 0.648832 0.499937 S\n0.500063 0.844651 0.351168 S\n0.499937 0.155349 0.648832 S\n0.148258 0.003379 0.345774 S\n0.844651 0.351168 0.500063 S\n0.003379 0.345774 0.148258 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Co",
"Ge",
"S"
],
"chemical_system": "Co-Ge-S",
"density": 5.482287071629849,
"density_atomic": 0.06114171620864032,
"volume": 523.3742522176353,
"volume_molar": 9.849479428169818,
"formula_full": "Co8 Ge12 S12",
"formula_reduced": "Co2(GeS)3",
"formula_anonymous": "A2B3C3",
"energy": -181.48224903,
"energy_per_atom": -5.6713202821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.44624903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.568000Z",
"spacegroup": 148
},
{
"id": "mp-779221",
"created_at": "2022-09-04T14:39:44.418831Z",
"structure_string": "P8 H36 C12 Br12\n1.0\n17.161433 0.000000 0.000000\n0.000000 7.302145 0.000000\n0.000000 4.949977 8.051136\nP H C Br\n8 36 12 12\ndirect\n0.915009 0.837699 0.211885 P\n0.373127 0.838142 0.331030 P\n0.873127 0.161858 0.168970 P\n0.584991 0.837699 0.711885 P\n0.415009 0.162301 0.288115 P\n0.126873 0.838142 0.831030 P\n0.626873 0.161858 0.668970 P\n0.084991 0.162301 0.788115 P\n0.601972 0.087685 0.944219 H\n0.743568 0.331190 0.676615 H\n0.522673 0.233297 0.809053 H\n0.384866 0.471903 0.559629 H\n0.613034 0.368860 0.795576 H\n0.868185 0.344361 0.870712 H\n0.962658 0.359830 0.941928 H\n0.462658 0.640170 0.558072 H\n0.368185 0.655639 0.629288 H\n0.248505 0.956905 0.191045 H\n0.238216 0.832622 0.410166 H\n0.113034 0.631140 0.704424 H\n0.884866 0.528097 0.940371 H\n0.022673 0.766703 0.690947 H\n0.738216 0.167378 0.089834 H\n0.243568 0.668810 0.823385 H\n0.748505 0.043095 0.308955 H\n0.101972 0.912315 0.555781 H\n0.898028 0.087685 0.444219 H\n0.251495 0.956905 0.691045 H\n0.756432 0.331190 0.176615 H\n0.261784 0.832622 0.910166 H\n0.977327 0.233297 0.309053 H\n0.115134 0.471903 0.059629 H\n0.886966 0.368860 0.295576 H\n0.761784 0.167378 0.589834 H\n0.751495 0.043095 0.808955 H\n0.631815 0.344361 0.370712 H\n0.537342 0.359830 0.441928 H\n0.037342 0.640170 0.058072 H\n0.131815 0.655639 0.129288 H\n0.386966 0.631140 0.204424 H\n0.615134 0.528097 0.440371 H\n0.477327 0.766703 0.190947 H\n0.256432 0.668810 0.323385 H\n0.398028 0.912315 0.055781 H\n0.586215 0.219041 0.818393 C\n0.400016 0.630107 0.540236 C\n0.900016 0.369893 0.959764 C\n0.268730 0.824289 0.311881 C\n0.086215 0.780959 0.681607 C\n0.768730 0.175711 0.188119 C\n0.231270 0.824289 0.811881 C\n0.913785 0.219041 0.318393 C\n0.731270 0.175711 0.688119 C\n0.099984 0.630107 0.040236 C\n0.599984 0.369893 0.459764 C\n0.413785 0.780959 0.181607 C\n0.216773 0.265519 0.830891 Br\n0.904417 0.658028 0.494439 Br\n0.057758 0.992742 0.196654 Br\n0.716773 0.734481 0.669109 Br\n0.557758 0.007258 0.303346 Br\n0.595583 0.658028 0.994439 Br\n0.404417 0.341972 0.005561 Br\n0.442242 0.992742 0.696654 Br\n0.283227 0.265519 0.330891 Br\n0.942242 0.007258 0.803346 Br\n0.095583 0.341972 0.505561 Br\n0.783227 0.734481 0.169109 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P",
"density": 2.2828678981010193,
"density_atomic": 0.06739811467393983,
"volume": 1008.9302991481585,
"volume_molar": 8.935176880145763,
"formula_full": "P8 H36 C12 Br12",
"formula_reduced": "P2H9(CBr)3",
"formula_anonymous": "A2B3C3D9",
"energy": -320.02875497,
"energy_per_atom": -4.706305220147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.62075497,
"band_gap": 2.3988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.033000Z",
"spacegroup": 14
},
{
"id": "mp-1046653",
"created_at": "2022-09-04T14:39:44.420610Z",
"structure_string": "Ca8 Cr10 Te6 O36\n1.0\n5.027930 7.537180 0.000000\n-5.027930 7.537180 0.000000\n0.000000 1.780180 10.775143\nCa Cr Te O\n8 10 6 36\ndirect\n0.575697 0.862045 0.388181 Ca\n0.552555 0.518891 0.239491 Ca\n0.137955 0.424303 0.611819 Ca\n0.481109 0.447445 0.760509 Ca\n0.891013 0.180319 0.744142 Ca\n0.249672 0.159977 0.895362 Ca\n0.840023 0.750328 0.104638 Ca\n0.819681 0.108987 0.255858 Ca\n0.480719 0.792335 0.954719 Cr\n0.173856 0.108779 0.465626 Cr\n0.336160 0.329795 0.307963 Cr\n0.736600 0.934619 0.811247 Cr\n0.670205 0.663840 0.692037 Cr\n0.049067 0.950933 0.000000 Cr\n0.343558 0.656442 0.500000 Cr\n0.065381 0.263400 0.188753 Cr\n0.891221 0.826144 0.534374 Cr\n0.207665 0.519281 0.045281 Cr\n0.855950 0.467000 0.920578 Te\n0.187951 0.823633 0.259639 Te\n0.176367 0.812049 0.740361 Te\n0.857952 0.459791 0.419911 Te\n0.540209 0.142048 0.580089 Te\n0.533000 0.144050 0.079422 Te\n0.046082 0.383654 0.816879 O\n0.469802 0.713440 0.811057 O\n0.563438 0.608285 0.565388 O\n0.110673 0.750963 0.427322 O\n0.286560 0.530198 0.188943 O\n0.249037 0.889327 0.572678 O\n0.834504 0.349652 0.276463 O\n0.115940 0.019717 0.824196 O\n0.252021 0.588033 0.660357 O\n0.385923 0.119977 0.427658 O\n0.606742 0.653334 0.061930 O\n0.024056 0.473522 0.086414 O\n0.949736 0.890523 0.693370 O\n0.789963 0.691048 0.839060 O\n0.346666 0.393258 0.938070 O\n0.560257 0.265144 0.210665 O\n0.764859 0.973977 0.423685 O\n0.308952 0.210037 0.160940 O\n0.391715 0.436562 0.434612 O\n0.026023 0.235141 0.576315 O\n0.799492 0.651188 0.314020 O\n0.651242 0.899994 0.645635 O\n0.980283 0.884060 0.175804 O\n0.734856 0.439743 0.789335 O\n0.821406 0.994571 0.947500 O\n0.096908 0.718377 0.972625 O\n0.526478 0.975944 0.913586 O\n0.650348 0.165496 0.723537 O\n0.109477 0.050264 0.306630 O\n0.100006 0.348758 0.354365 O\n0.348812 0.200508 0.685980 O\n0.281623 0.903092 0.027375 O\n0.411967 0.747979 0.339643 O\n0.880023 0.614077 0.572342 O\n0.005429 0.178594 0.052500 O\n0.616346 0.953918 0.183121 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Te",
"O"
],
"chemical_system": "Ca-Cr-O-Te",
"density": 4.436956969788784,
"density_atomic": 0.07346831890049567,
"volume": 816.6785479502131,
"volume_molar": 8.196921952380988,
"formula_full": "Ca8 Cr10 Te6 O36",
"formula_reduced": "Ca4Cr5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -445.76195841,
"energy_per_atom": -7.4293659734999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.03995841,
"band_gap": 0.9722,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.518000Z",
"spacegroup": 5
}
]
}