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=-updated_at&page=11518",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11516",
"results": [
{
"id": "mp-1183119",
"created_at": "2022-09-04T14:39:17.134192Z",
"structure_string": "Ac6 Br2\n1.0\n3.970873 -6.877754 0.000000\n3.970873 6.877754 0.000000\n0.000000 0.000000 5.857292\nAc Br\n6 2\ndirect\n0.170874 0.341747 0.250000 Ac\n0.658253 0.829126 0.250000 Ac\n0.170874 0.829126 0.250000 Ac\n0.829126 0.658253 0.750000 Ac\n0.341747 0.170874 0.750000 Ac\n0.829126 0.170874 0.750000 Ac\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Br"
],
"chemical_system": "Ac-Br",
"density": 7.898587871097114,
"density_atomic": 0.0250052085316484,
"volume": 319.9333446819538,
"volume_molar": 24.083545443654046,
"formula_full": "Ac6 Br2",
"formula_reduced": "Ac3Br",
"formula_anonymous": "AB3",
"energy": -30.00682418,
"energy_per_atom": -3.7508530225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.93882418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.813000Z",
"spacegroup": 194
},
{
"id": "mp-1185693",
"created_at": "2022-09-04T14:39:14.105560Z",
"structure_string": "Mg1 B1 O3\n1.0\n3.357238 0.000000 0.000000\n0.000000 3.357238 0.000000\n0.000000 0.000000 3.357238\nMg B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 3.647354163171599,
"density_atomic": 0.13213674787089313,
"volume": 37.83958725006121,
"volume_molar": 4.557506414403398,
"formula_full": "Mg1 B1 O3",
"formula_reduced": "MgBO3",
"formula_anonymous": "ABC3",
"energy": -31.65356941,
"energy_per_atom": -6.3307138819999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.59256941,
"band_gap": 0.2542999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.811000Z",
"spacegroup": 221
},
{
"id": "mp-28127",
"created_at": "2022-09-04T14:39:27.181988Z",
"structure_string": "Na8 S20\n1.0\n5.917043 0.000000 0.000000\n0.000000 7.806364 0.000000\n0.000000 0.000000 14.756818\nNa S\n8 20\ndirect\n0.198542 0.946541 0.750000 Na\n0.698542 0.553459 0.250000 Na\n0.301458 0.446541 0.750000 Na\n0.801458 0.053459 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.107652 0.455087 0.135185 S\n0.607652 0.044913 0.864815 S\n0.392348 0.955087 0.364815 S\n0.892348 0.544913 0.635185 S\n0.892348 0.544913 0.864815 S\n0.392348 0.955087 0.135185 S\n0.607652 0.044913 0.635185 S\n0.107652 0.455087 0.364815 S\n0.266256 0.356789 0.250000 S\n0.766256 0.143211 0.750000 S\n0.233744 0.856789 0.250000 S\n0.733744 0.643211 0.750000 S\n0.837817 0.297483 0.397138 S\n0.337817 0.202517 0.602862 S\n0.662183 0.797483 0.102862 S\n0.162183 0.702517 0.897138 S\n0.162183 0.702517 0.602862 S\n0.662183 0.797483 0.397138 S\n0.337817 0.202517 0.897138 S\n0.837817 0.297483 0.102862 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Na",
"S"
],
"chemical_system": "Na-S",
"density": 2.010349779778124,
"density_atomic": 0.04107823612385126,
"volume": 681.6261515119526,
"volume_molar": 14.660173678935948,
"formula_full": "Na8 S20",
"formula_reduced": "Na2S5",
"formula_anonymous": "A2B5",
"energy": -117.18001292,
"energy_per_atom": -4.185000461428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.12001292,
"band_gap": 1.7772,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.809000Z",
"spacegroup": 62
},
{
"id": "mp-18719",
"created_at": "2022-09-04T14:39:21.009054Z",
"structure_string": "K2 Lu2 W4 O16\n1.0\n5.242213 5.508380 0.000000\n-5.242213 5.508380 0.000000\n0.000000 4.844038 5.618945\nK Lu W O\n2 2 4 16\ndirect\n0.790166 0.209834 0.750000 K\n0.209834 0.790166 0.250000 K\n0.223220 0.776780 0.750000 Lu\n0.776780 0.223220 0.250000 Lu\n0.298863 0.307024 0.710415 W\n0.692976 0.701137 0.789585 W\n0.701137 0.692976 0.289585 W\n0.307024 0.298863 0.210415 W\n0.239543 0.036533 0.802935 O\n0.963467 0.760457 0.697065 O\n0.760457 0.963467 0.197065 O\n0.036533 0.239543 0.302935 O\n0.377369 0.245531 0.941795 O\n0.754469 0.622631 0.558205 O\n0.622631 0.754469 0.058205 O\n0.245531 0.377369 0.441795 O\n0.374177 0.599878 0.957737 O\n0.400122 0.625823 0.542263 O\n0.625823 0.400122 0.042263 O\n0.599878 0.374177 0.457737 O\n0.348652 0.048676 0.386500 O\n0.951324 0.651348 0.113500 O\n0.651348 0.951324 0.613500 O\n0.048676 0.348652 0.886500 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Lu",
"W",
"O"
],
"chemical_system": "K-Lu-O-W",
"density": 7.2636573449094675,
"density_atomic": 0.07395846844626042,
"volume": 324.5064494194987,
"volume_molar": 8.142597983050173,
"formula_full": "K2 Lu2 W4 O16",
"formula_reduced": "KLu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.88116155,
"energy_per_atom": -8.620048397916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.13716155,
"band_gap": 3.2486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.808000Z",
"spacegroup": 15
},
{
"id": "mp-1210233",
"created_at": "2022-09-04T14:39:31.702266Z",
"structure_string": "Na1 Co1 N8 O12\n1.0\n0.000000 5.184072 5.184072\n5.184072 0.000000 5.184072\n5.184072 5.184072 0.000000\nNa Co N O\n1 1 8 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.803665 0.196335 0.196335 N\n0.196335 0.803665 0.803665 N\n0.196335 0.803665 0.196335 N\n0.803665 0.196335 0.803665 N\n0.196335 0.196335 0.803665 N\n0.803665 0.803665 0.196335 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.357130 0.146714 0.853286 O\n0.642870 0.853286 0.146714 O\n0.146714 0.357130 0.642870 O\n0.853286 0.642870 0.357130 O\n0.853286 0.357130 0.146714 O\n0.146714 0.642870 0.853286 O\n0.642870 0.146714 0.357130 O\n0.357130 0.853286 0.642870 O\n0.146714 0.853286 0.357130 O\n0.853286 0.146714 0.642870 O\n0.642870 0.357130 0.853286 O\n0.357130 0.642870 0.146714 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Co",
"N",
"O"
],
"chemical_system": "Co-N-Na-O",
"density": 2.30016431950338,
"density_atomic": 0.07895499513121347,
"volume": 278.63974867503583,
"volume_molar": 7.627308126600406,
"formula_full": "Na1 Co1 N8 O12",
"formula_reduced": "NaCo(N2O3)4",
"formula_anonymous": "ABC8D12",
"energy": -138.36376313,
"energy_per_atom": -6.289261960454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.48176313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.992034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.806000Z",
"spacegroup": 202
},
{
"id": "mp-20029",
"created_at": "2022-09-04T14:39:34.629178Z",
"structure_string": "Sr1 Cr1 O3\n1.0\n3.893204 0.000000 0.000000\n0.000000 3.893204 0.000000\n0.000000 0.000000 3.893204\nSr Cr O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n0.000000 0.000000 0.500001 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.279509212613665,
"density_atomic": 0.08473220760108256,
"volume": 59.00943857782975,
"volume_molar": 7.1072629056853,
"formula_full": "Sr1 Cr1 O3",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -39.048137,
"energy_per_atom": -7.809627399999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.988137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0150808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.806000Z",
"spacegroup": 221
},
{
"id": "mp-1025559",
"created_at": "2022-09-04T14:39:15.127777Z",
"structure_string": "Tb2 Fe2 Si4\n1.0\n1.999924 -8.299986 0.000000\n1.999924 8.299986 0.000000\n0.000000 0.000000 3.979396\nTb Fe Si\n2 2 4\ndirect\n0.607675 0.392325 0.250000 Tb\n0.392325 0.607675 0.750000 Tb\n0.248793 0.751207 0.250000 Fe\n0.751207 0.248793 0.750000 Fe\n0.962660 0.037340 0.250000 Si\n0.037340 0.962660 0.750000 Si\n0.813779 0.186221 0.250000 Si\n0.186221 0.813779 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 6.811086202086563,
"density_atomic": 0.06055527493552947,
"volume": 132.11070395629855,
"volume_molar": 9.944865689093984,
"formula_full": "Tb2 Fe2 Si4",
"formula_reduced": "TbFeSi2",
"formula_anonymous": "ABC2",
"energy": -53.06110736,
"energy_per_atom": -6.63263842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.34510736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2728589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.805000Z",
"spacegroup": 63
},
{
"id": "mp-1095303",
"created_at": "2022-09-04T14:39:39.004351Z",
"structure_string": "Fe1 Bi4 S7\n1.0\n1.950754 6.277762 0.000000\n-1.950754 6.277762 0.000000\n0.000000 3.003705 11.535889\nFe Bi S\n1 4 7\ndirect\n0.000000 0.000000 0.500000 Fe\n0.118874 0.118874 0.082745 Bi\n0.881126 0.881126 0.917255 Bi\n0.317970 0.317970 0.337353 Bi\n0.682030 0.682030 0.662647 Bi\n0.971059 0.971059 0.319740 S\n0.028941 0.028941 0.680260 S\n0.251048 0.251048 0.856665 S\n0.748952 0.748952 0.143335 S\n0.374802 0.374802 0.538769 S\n0.625198 0.625198 0.461231 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Bi",
"S"
],
"chemical_system": "Bi-Fe-S",
"density": 6.560109711022675,
"density_atomic": 0.04247103345193163,
"volume": 282.54551454655564,
"volume_molar": 14.179407164216547,
"formula_full": "Fe1 Bi4 S7",
"formula_reduced": "FeBi4S7",
"formula_anonymous": "AB4C7",
"energy": -59.51528024,
"energy_per_atom": -4.959606686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.99428024,
"band_gap": 0.3537999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.805000Z",
"spacegroup": 12
},
{
"id": "mp-28574",
"created_at": "2022-09-04T14:39:29.759434Z",
"structure_string": "K8 Pb8 O16\n1.0\n7.122024 -0.011936 -0.106288\n-3.544186 6.436913 -2.027263\n-0.018902 -0.017902 13.083997\nO K Pb\n16 8 8\ndirect\n0.855146 0.942883 0.342991 O\n0.144854 0.057117 0.657009 O\n0.110849 0.940381 0.138121 O\n0.889151 0.059619 0.861879 O\n0.166719 0.574257 0.143007 O\n0.833281 0.425743 0.856993 O\n0.391727 0.560212 0.361081 O\n0.608273 0.439788 0.638919 O\n0.924323 0.561301 0.354573 O\n0.075677 0.438699 0.645427 O\n0.577700 0.939487 0.144699 O\n0.646742 0.557025 0.155809 O\n0.335056 0.926039 0.356266 O\n0.664944 0.073961 0.643734 O\n0.353258 0.442975 0.844191 O\n0.422300 0.060513 0.855301 O\n0.484405 0.739229 0.734866 K\n0.263943 0.264183 0.008064 K\n0.011886 0.759731 0.765029 K\n0.988114 0.240269 0.234971 K\n0.233541 0.233611 0.491676 K\n0.766459 0.766389 0.508324 K\n0.515595 0.260771 0.265134 K\n0.736057 0.735817 0.991936 K\n0.238402 0.725714 0.465705 Pb\n0.761598 0.274286 0.534295 Pb\n0.736495 0.225785 0.966793 Pb\n0.263505 0.774215 0.033207 Pb\n0.515374 0.753257 0.253319 Pb\n0.484627 0.246743 0.746681 Pb\n0.013021 0.253162 0.754425 Pb\n0.986979 0.746838 0.245575 Pb\n",
"nsites": 32,
"nelements": 3,
"elements": [
"O",
"K",
"Pb"
],
"chemical_system": "K-O-Pb",
"density": 6.172045972631569,
"density_atomic": 0.05342338046242408,
"volume": 598.9886772984639,
"volume_molar": 11.272481651054894,
"formula_full": "K8 Pb8 O16",
"formula_reduced": "KPbO2",
"formula_anonymous": "ABC2",
"energy": -168.12572598,
"energy_per_atom": -5.253928936875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.13372598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.800000Z",
"spacegroup": 2
},
{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
"structure_string": "Na8 Ca8 Fe24 P32 O128\n1.0\n8.816803 0.000000 0.000000\n0.000000 9.534949 0.000000\n0.000000 0.000000 29.606667\nNa Ca Fe P O\n8 8 24 32 128\ndirect\n0.086295 0.093633 0.056224 Na\n0.086295 0.593633 0.443776 Na\n0.413705 0.093633 0.556224 Na\n0.413705 0.593633 0.943776 Na\n0.586295 0.406367 0.056224 Na\n0.586295 0.906367 0.443776 Na\n0.913705 0.406367 0.556224 Na\n0.913705 0.906367 0.943776 Na\n0.162528 0.029169 0.190783 Ca\n0.162528 0.529169 0.309217 Ca\n0.337472 0.029169 0.690783 Ca\n0.337472 0.529169 0.809217 Ca\n0.662528 0.470831 0.190783 Ca\n0.662528 0.970831 0.309217 Ca\n0.837472 0.470831 0.690783 Ca\n0.837472 0.970831 0.809217 Ca\n0.049575 0.698676 0.041993 Fe\n0.049575 0.198676 0.458007 Fe\n0.106222 0.650397 0.196388 Fe\n0.106222 0.150397 0.303612 Fe\n0.222422 0.318896 0.625071 Fe\n0.222422 0.818896 0.874929 Fe\n0.277578 0.318896 0.125071 Fe\n0.277578 0.818896 0.374929 Fe\n0.393778 0.150397 0.803612 Fe\n0.393778 0.650397 0.696388 Fe\n0.450425 0.698676 0.541993 Fe\n0.450425 0.198676 0.958007 Fe\n0.549575 0.301324 0.458007 Fe\n0.549575 0.801324 0.041993 Fe\n0.606222 0.349603 0.303612 Fe\n0.606222 0.849603 0.196388 Fe\n0.722422 0.181104 0.625071 Fe\n0.722422 0.681104 0.874929 Fe\n0.777578 0.181104 0.125071 Fe\n0.777578 0.681104 0.374929 Fe\n0.893778 0.849603 0.696388 Fe\n0.893778 0.349603 0.803612 Fe\n0.950425 0.301324 0.958007 Fe\n0.950425 0.801324 0.541993 Fe\n0.056087 0.044329 0.620338 P\n0.056087 0.544329 0.879662 P\n0.093683 0.617016 0.632577 P\n0.093683 0.117016 0.867423 P\n0.189363 0.359437 0.733482 P\n0.189363 0.859437 0.766518 P\n0.230873 0.404151 0.016358 P\n0.230873 0.904151 0.483642 P\n0.269127 0.404151 0.516358 P\n0.269127 0.904151 0.983642 P\n0.310637 0.359437 0.233482 P\n0.310637 0.859437 0.266518 P\n0.406317 0.117016 0.367423 P\n0.406317 0.617016 0.132577 P\n0.443913 0.044329 0.120338 P\n0.443913 0.544329 0.379662 P\n0.556087 0.455671 0.620338 P\n0.556087 0.955671 0.879662 P\n0.593683 0.382984 0.867423 P\n0.593683 0.882984 0.632577 P\n0.689363 0.140563 0.733482 P\n0.689363 0.640563 0.766518 P\n0.730873 0.095849 0.016358 P\n0.730873 0.595849 0.483642 P\n0.769127 0.095849 0.516358 P\n0.769127 0.595849 0.983642 P\n0.810637 0.140563 0.233482 P\n0.810637 0.640563 0.266518 P\n0.906317 0.382984 0.367423 P\n0.906317 0.882984 0.132577 P\n0.943913 0.955671 0.379662 P\n0.943913 0.455671 0.120338 P\n0.005160 0.822209 0.171041 O\n0.005160 0.322209 0.328959 O\n0.015447 0.367328 0.741502 O\n0.015447 0.867328 0.758498 O\n0.030914 0.949895 0.579850 O\n0.030914 0.449895 0.920150 O\n0.044659 0.666070 0.585658 O\n0.044659 0.166070 0.914342 O\n0.056261 0.969614 0.666859 O\n0.056261 0.469614 0.833141 O\n0.057279 0.454090 0.637017 O\n0.057279 0.954090 0.862983 O\n0.058339 0.331375 0.121126 O\n0.058339 0.831375 0.378874 O\n0.086390 0.312699 0.009609 O\n0.086390 0.812699 0.490391 O\n0.154881 0.873616 0.022440 O\n0.154881 0.373616 0.477560 O\n0.191411 0.357930 0.560967 O\n0.191411 0.857930 0.939033 O\n0.199867 0.563586 0.016200 O\n0.199867 0.063586 0.483800 O\n0.219163 0.111242 0.616295 O\n0.219163 0.611242 0.883705 O\n0.226026 0.265994 0.691893 O\n0.226026 0.765994 0.808107 O\n0.233925 0.301410 0.276431 O\n0.233925 0.801410 0.223569 O\n0.234297 0.137019 0.360248 O\n0.234297 0.637019 0.139752 O\n0.244560 0.009466 0.272043 O\n0.244560 0.509466 0.227957 O\n0.255440 0.009466 0.772043 O\n0.255440 0.509466 0.727957 O\n0.265703 0.137019 0.860248 O\n0.265703 0.637019 0.639752 O\n0.266075 0.301410 0.776431 O\n0.266075 0.801410 0.723569 O\n0.273974 0.265994 0.191894 O\n0.273974 0.765994 0.308107 O\n0.280837 0.111242 0.116295 O\n0.280837 0.611242 0.383705 O\n0.300133 0.563586 0.516200 O\n0.300133 0.063586 0.983800 O\n0.308589 0.357930 0.060967 O\n0.308589 0.857930 0.439033 O\n0.345119 0.873616 0.522440 O\n0.345119 0.373616 0.977560 O\n0.413610 0.312699 0.509609 O\n0.413610 0.812699 0.990391 O\n0.441661 0.331375 0.621126 O\n0.441661 0.831375 0.878874 O\n0.442721 0.454090 0.137017 O\n0.442721 0.954090 0.362983 O\n0.443739 0.469614 0.333141 O\n0.443739 0.969614 0.166859 O\n0.455341 0.666070 0.085658 O\n0.455341 0.166070 0.414342 O\n0.469086 0.449895 0.420150 O\n0.469086 0.949895 0.079850 O\n0.484553 0.367328 0.241502 O\n0.484553 0.867328 0.258498 O\n0.494840 0.322209 0.828959 O\n0.494840 0.822209 0.671041 O\n0.505160 0.677791 0.171041 O\n0.505160 0.177791 0.328959 O\n0.515447 0.132672 0.741502 O\n0.515447 0.632672 0.758498 O\n0.530914 0.550105 0.579850 O\n0.530914 0.050105 0.920150 O\n0.544659 0.333930 0.914342 O\n0.544659 0.833930 0.585658 O\n0.556261 0.530386 0.666859 O\n0.556261 0.030386 0.833141 O\n0.557279 0.045910 0.637017 O\n0.557279 0.545910 0.862983 O\n0.558339 0.168625 0.121126 O\n0.558339 0.668625 0.378874 O\n0.586390 0.187301 0.009609 O\n0.586390 0.687301 0.490391 O\n0.654881 0.626384 0.022440 O\n0.654881 0.126384 0.477560 O\n0.691411 0.142070 0.560967 O\n0.691411 0.642070 0.939033 O\n0.699867 0.436414 0.483800 O\n0.699867 0.936414 0.016200 O\n0.719163 0.388758 0.616295 O\n0.719163 0.888758 0.883705 O\n0.726026 0.234006 0.691893 O\n0.726026 0.734006 0.808107 O\n0.733925 0.698590 0.223569 O\n0.733925 0.198590 0.276431 O\n0.734297 0.362981 0.360248 O\n0.734297 0.862981 0.139752 O\n0.744560 0.490534 0.272043 O\n0.744560 0.990534 0.227957 O\n0.755440 0.990534 0.727957 O\n0.755440 0.490534 0.772043 O\n0.765703 0.362981 0.860248 O\n0.765703 0.862981 0.639752 O\n0.766075 0.698590 0.723569 O\n0.766075 0.198590 0.776431 O\n0.773974 0.234006 0.191894 O\n0.773974 0.734006 0.308107 O\n0.780837 0.388758 0.116295 O\n0.780837 0.888758 0.383705 O\n0.800133 0.436414 0.983800 O\n0.800133 0.936414 0.516200 O\n0.808589 0.142070 0.060967 O\n0.808589 0.642070 0.439033 O\n0.845119 0.626384 0.522440 O\n0.845119 0.126384 0.977560 O\n0.913610 0.187301 0.509609 O\n0.913610 0.687301 0.990391 O\n0.941661 0.168625 0.621126 O\n0.941661 0.668625 0.878874 O\n0.942721 0.545910 0.362983 O\n0.942721 0.045910 0.137017 O\n0.943739 0.030386 0.333141 O\n0.943739 0.530386 0.166859 O\n0.955341 0.333930 0.414342 O\n0.955341 0.833930 0.085658 O\n0.969086 0.050105 0.420150 O\n0.969086 0.550105 0.079850 O\n0.984553 0.132672 0.241502 O\n0.984553 0.632672 0.258498 O\n0.994840 0.177791 0.828959 O\n0.994840 0.677791 0.671041 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.2583470537548203,
"density_atomic": 0.08035464098246516,
"volume": 2488.9663814644337,
"volume_molar": 7.494452948043338,
"formula_full": "Na8 Ca8 Fe24 P32 O128",
"formula_reduced": "NaCaFe3(PO4)4",
"formula_anonymous": "ABC3D4E16",
"energy": -1546.19974654,
"energy_per_atom": -7.7309987327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1404.11974654,
"band_gap": 2.2236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 119.9946418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.798000Z",
"spacegroup": 61
},
{
"id": "mp-1218923",
"created_at": "2022-09-04T14:39:34.963905Z",
"structure_string": "Sr20 P12 Br1 Cl3 O48\n1.0\n5.019936 -8.694783 0.000000\n5.019936 8.694783 0.000000\n0.000000 0.000000 14.547013\nSr P Br Cl O\n20 12 1 3 48\ndirect\n0.333333 0.666667 0.499626 Sr\n0.333333 0.666667 0.999664 Sr\n0.666667 0.333333 0.749626 Sr\n0.666667 0.333333 0.249650 Sr\n0.666667 0.333333 0.500374 Sr\n0.666667 0.333333 0.000336 Sr\n0.333333 0.666667 0.250374 Sr\n0.333333 0.666667 0.750350 Sr\n0.251156 0.993385 0.374984 Sr\n0.253289 0.993146 0.873914 Sr\n0.742228 0.748844 0.374984 Sr\n0.739857 0.746711 0.873914 Sr\n0.006615 0.257772 0.374984 Sr\n0.006854 0.260143 0.873914 Sr\n0.748844 0.006615 0.625016 Sr\n0.746711 0.006854 0.126086 Sr\n0.257772 0.251156 0.625016 Sr\n0.260143 0.253289 0.126086 Sr\n0.993385 0.742228 0.625016 Sr\n0.993146 0.739857 0.126086 Sr\n0.966264 0.592702 0.375090 P\n0.966189 0.592790 0.875034 P\n0.626438 0.033736 0.375090 P\n0.626602 0.033811 0.875034 P\n0.407298 0.373562 0.375090 P\n0.407210 0.373398 0.875034 P\n0.033736 0.407298 0.624910 P\n0.033811 0.407210 0.124966 P\n0.373562 0.966264 0.624910 P\n0.373398 0.966189 0.124966 P\n0.592702 0.626438 0.624910 P\n0.592790 0.626602 0.124966 P\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.749463 Cl\n0.000000 0.000000 0.250537 Cl\n0.000000 0.000000 0.500000 Cl\n0.877933 0.412509 0.375008 O\n0.877732 0.412531 0.874860 O\n0.534576 0.122067 0.375008 O\n0.534799 0.122268 0.874860 O\n0.587491 0.465424 0.375008 O\n0.587469 0.465201 0.874860 O\n0.122067 0.587491 0.624992 O\n0.122268 0.587469 0.125140 O\n0.465424 0.877933 0.624992 O\n0.465201 0.877732 0.125140 O\n0.412509 0.534576 0.624992 O\n0.412531 0.534799 0.125140 O\n0.914685 0.646123 0.461539 O\n0.914421 0.645371 0.961646 O\n0.731438 0.085315 0.461539 O\n0.730950 0.085579 0.961646 O\n0.353877 0.268562 0.461539 O\n0.354629 0.269050 0.961646 O\n0.085413 0.353985 0.711387 O\n0.085307 0.353899 0.211543 O\n0.268572 0.914587 0.711387 O\n0.268593 0.914693 0.211543 O\n0.646015 0.731428 0.711387 O\n0.646101 0.731407 0.211543 O\n0.085315 0.353877 0.538461 O\n0.085579 0.354629 0.038354 O\n0.268562 0.914685 0.538461 O\n0.269050 0.914421 0.038354 O\n0.646123 0.731438 0.538461 O\n0.645371 0.730950 0.038354 O\n0.914587 0.646015 0.288613 O\n0.914693 0.646101 0.788457 O\n0.731428 0.085413 0.288613 O\n0.731407 0.085307 0.788457 O\n0.353985 0.268572 0.288613 O\n0.353899 0.268593 0.788457 O\n0.143669 0.658059 0.374998 O\n0.143648 0.657943 0.874924 O\n0.514389 0.856331 0.374998 O\n0.514295 0.856352 0.874924 O\n0.341941 0.485611 0.374998 O\n0.342057 0.485705 0.874924 O\n0.856331 0.341941 0.625002 O\n0.856352 0.342057 0.125076 O\n0.485611 0.143669 0.625002 O\n0.485705 0.143648 0.125076 O\n0.658059 0.514389 0.625002 O\n0.657943 0.514295 0.125076 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-O-P-Sr",
"density": 4.025334897773194,
"density_atomic": 0.06614827688222585,
"volume": 1269.8743483455867,
"volume_molar": 9.104002468155233,
"formula_full": "Sr20 P12 Br1 Cl3 O48",
"formula_reduced": "Sr20P12Br(ClO16)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -622.46455526,
"energy_per_atom": -7.41029232452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.11255526,
"band_gap": 5.0397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.797000Z",
"spacegroup": 147
},
{
"id": "mp-759416",
"created_at": "2022-09-04T14:39:16.502432Z",
"structure_string": "Li9 Sb3 P6 O24\n1.0\n6.901247 -4.740319 0.000000\n6.901247 4.740319 0.000000\n3.645223 0.000000 7.537253\nLi Sb P O\n9 3 6 24\ndirect\n0.838842 0.301023 0.622916 Li\n0.746616 0.352757 0.139309 Li\n0.352757 0.139309 0.746616 Li\n0.997457 0.997457 0.997457 Li\n0.511824 0.511824 0.511824 Li\n0.653538 0.653538 0.653538 Li\n0.622916 0.838842 0.301023 Li\n0.301023 0.622916 0.838842 Li\n0.139309 0.746616 0.352757 Li\n0.154952 0.154952 0.154952 Sb\n0.341502 0.341502 0.341502 Sb\n0.844507 0.844507 0.844507 Sb\n0.752711 0.083596 0.422450 P\n0.910004 0.582030 0.245091 P\n0.582030 0.245091 0.910004 P\n0.422450 0.752711 0.083596 P\n0.083596 0.422450 0.752711 P\n0.245091 0.910004 0.582030 P\n0.898411 0.100618 0.232564 O\n0.767802 0.095418 0.894929 O\n0.916991 0.463661 0.696100 O\n0.093775 0.563548 0.821466 O\n0.597247 0.262739 0.393511 O\n0.429558 0.170511 0.931180 O\n0.304186 0.072096 0.562823 O\n0.738951 0.593902 0.396886 O\n0.894929 0.767802 0.095418 O\n0.170511 0.931180 0.429558 O\n0.562823 0.304186 0.072096 O\n0.593902 0.396886 0.738951 O\n0.393511 0.597247 0.262739 O\n0.463661 0.696100 0.916991 O\n0.821466 0.093775 0.563548 O\n0.262739 0.393511 0.597247 O\n0.100618 0.232564 0.898411 O\n0.563548 0.821466 0.093775 O\n0.696100 0.916991 0.463661 O\n0.396886 0.738951 0.593902 O\n0.931180 0.429558 0.170511 O\n0.072096 0.562823 0.304186 O\n0.232564 0.898411 0.100618 O\n0.095418 0.894929 0.767802 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.359056981214306,
"density_atomic": 0.0851669435240847,
"volume": 493.14908181626424,
"volume_molar": 7.070983777053094,
"formula_full": "Li9 Sb3 P6 O24",
"formula_reduced": "Li3Sb(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -285.8577812,
"energy_per_atom": -6.806137647619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.3697812,
"band_gap": 2.7700000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0418512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.797000Z",
"spacegroup": 146
}
]
}