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=-band_gap&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=49",
"results": [
{
"id": "mp-1180279",
"created_at": "2022-09-04T14:42:52.442853Z",
"structure_string": "Mg2 F4\n1.0\n-1.958106 3.298708 4.288165\n1.958106 -3.298708 4.288165\n1.958106 3.298708 -4.288165\nMg F\n2 4\ndirect\n0.854508 0.604508 0.250000 Mg\n0.145492 0.395492 0.750000 Mg\n0.090880 0.840880 0.250000 F\n0.500000 0.500000 0.000000 F\n0.909120 0.159120 0.750000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"F"
],
"chemical_system": "F-Mg",
"density": 1.8675325542799164,
"density_atomic": 0.05415514205528346,
"volume": 110.79280327387914,
"volume_molar": 11.120164275171483,
"formula_full": "Mg2 F4",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -33.22151394,
"energy_per_atom": -5.53691899,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.373513939999995,
"band_gap": 6.4719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.551000Z",
"spacegroup": 74
},
{
"id": "mp-14128",
"created_at": "2022-09-04T14:42:59.446932Z",
"structure_string": "K4 Hf2 F12\n1.0\n5.835963 3.323471 0.000000\n-5.835963 3.323471 0.000000\n0.000000 0.013575 6.965729\nK Hf F\n4 2 12\ndirect\n0.673728 0.358759 0.997454 K\n0.641241 0.326272 0.502546 K\n0.358759 0.673728 0.497454 K\n0.326272 0.641241 0.002546 K\n0.951997 0.048003 0.750000 Hf\n0.048003 0.951997 0.250000 Hf\n0.068242 0.873787 0.955602 F\n0.126213 0.931758 0.544398 F\n0.931758 0.126213 0.044398 F\n0.873787 0.068242 0.455602 F\n0.379826 0.997311 0.228185 F\n0.002689 0.620174 0.271815 F\n0.300230 0.274358 0.778272 F\n0.725642 0.699770 0.721728 F\n0.699770 0.725642 0.221728 F\n0.274358 0.300230 0.278272 F\n0.997311 0.379826 0.728185 F\n0.620174 0.002689 0.771815 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Hf",
"F"
],
"chemical_system": "F-Hf-K",
"density": 4.5558955817174,
"density_atomic": 0.06661492016606,
"volume": 270.20973612411416,
"volume_molar": 9.040228142565956,
"formula_full": "K4 Hf2 F12",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -114.49639671,
"energy_per_atom": -6.360910928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.95239671,
"band_gap": 6.4694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.238000Z",
"spacegroup": 15
},
{
"id": "mp-556974",
"created_at": "2022-09-04T14:44:10.273441Z",
"structure_string": "Ba4 B16 O28\n1.0\n4.348438 0.000000 0.000000\n0.000000 9.097875 0.000000\n0.000000 0.000000 11.107240\nBa B O\n4 16 28\ndirect\n0.731115 0.852566 0.750000 Ba\n0.268885 0.147434 0.250000 Ba\n0.231115 0.647434 0.250000 Ba\n0.768885 0.352566 0.750000 Ba\n0.705934 0.910812 0.126320 B\n0.294066 0.089188 0.873680 B\n0.776920 0.157953 0.499375 B\n0.223080 0.842047 0.999375 B\n0.776920 0.157953 0.000625 B\n0.794066 0.410812 0.373680 B\n0.705934 0.910812 0.373680 B\n0.205934 0.589188 0.626320 B\n0.723080 0.657953 0.000625 B\n0.276920 0.342047 0.500625 B\n0.794066 0.410812 0.126320 B\n0.276920 0.342047 0.999375 B\n0.723080 0.657953 0.499375 B\n0.205934 0.589188 0.873680 B\n0.223080 0.842047 0.500625 B\n0.294066 0.089188 0.626320 B\n0.378669 0.695588 0.538414 O\n0.294265 0.436497 0.895834 O\n0.794265 0.063503 0.395834 O\n0.705735 0.563503 0.104166 O\n0.375802 0.890171 0.394345 O\n0.624198 0.109829 0.894345 O\n0.121331 0.195588 0.961586 O\n0.875802 0.609829 0.605655 O\n0.375802 0.890171 0.105655 O\n0.705735 0.563503 0.395834 O\n0.205735 0.936497 0.895834 O\n0.784891 0.867428 0.250000 O\n0.284891 0.632572 0.750000 O\n0.205735 0.936497 0.604166 O\n0.294265 0.436497 0.604166 O\n0.124198 0.390171 0.394345 O\n0.621331 0.304412 0.038414 O\n0.121331 0.195588 0.538414 O\n0.624198 0.109829 0.605655 O\n0.621331 0.304412 0.461586 O\n0.875802 0.609829 0.894345 O\n0.215109 0.132572 0.750000 O\n0.715109 0.367428 0.250000 O\n0.878669 0.804412 0.038414 O\n0.878669 0.804412 0.461586 O\n0.794265 0.063503 0.104166 O\n0.124198 0.390171 0.105655 O\n0.378669 0.695588 0.961586 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.422366448839907,
"density_atomic": 0.10923500516019759,
"volume": 439.4195791871483,
"volume_molar": 5.513013663677028,
"formula_full": "Ba4 B16 O28",
"formula_reduced": "BaB4O7",
"formula_anonymous": "AB4C7",
"energy": -396.80587714,
"energy_per_atom": -8.266789107083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.56987714,
"band_gap": 6.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.335000Z",
"spacegroup": 62
},
{
"id": "mp-6059",
"created_at": "2022-09-04T14:47:27.477191Z",
"structure_string": "Cs2 K1 Y1 F6\n1.0\n0.000000 4.810637 4.810637\n4.810637 0.000000 4.810637\n4.810637 4.810637 0.000000\nCs K Y F\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 K\n0.000000 0.000000 0.000000 Y\n0.771801 0.228199 0.228199 F\n0.228199 0.228199 0.771801 F\n0.228199 0.771801 0.771801 F\n0.228199 0.771801 0.228199 F\n0.771801 0.228199 0.771801 F\n0.771801 0.771801 0.228199 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Y",
"F"
],
"chemical_system": "Cs-F-K-Y",
"density": 3.7871169550488233,
"density_atomic": 0.04491198421126128,
"volume": 222.65771988521027,
"volume_molar": 13.408761304493872,
"formula_full": "Cs2 K1 Y1 F6",
"formula_reduced": "Cs2KYF6",
"formula_anonymous": "ABC2D6",
"energy": -56.73862412,
"energy_per_atom": -5.673862412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.96662411999999,
"band_gap": 6.464,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.484000Z",
"spacegroup": 225
},
{
"id": "mp-1205542",
"created_at": "2022-09-04T14:45:19.881144Z",
"structure_string": "Rb2 Na1 Tb1 F6\n1.0\n-4.502441 -4.502441 0.000000\n-4.502441 0.000000 -4.502441\n0.000000 -4.502441 -4.502441\nRb Na Tb F\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 Na\n0.000000 0.000000 0.000000 Tb\n0.756545 0.756545 0.243455 F\n0.243455 0.243455 0.756545 F\n0.756545 0.243455 0.756545 F\n0.243455 0.756545 0.243455 F\n0.243455 0.756545 0.756545 F\n0.756545 0.243455 0.243455 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Tb",
"F"
],
"chemical_system": "F-Na-Rb-Tb",
"density": 4.246627127473535,
"density_atomic": 0.05478049001633444,
"volume": 182.5467424080763,
"volume_molar": 10.99322178060897,
"formula_full": "Rb2 Na1 Tb1 F6",
"formula_reduced": "Rb2NaTbF6",
"formula_anonymous": "ABC2D6",
"energy": -55.20105101,
"energy_per_atom": -5.520105101,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.42905101,
"band_gap": 6.4622,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.514000Z",
"spacegroup": 225
},
{
"id": "mp-707096",
"created_at": "2022-09-04T14:40:26.770921Z",
"structure_string": "K4 P6 H14 O18\n1.0\n-7.652771 0.000000 0.000000\n-0.231117 -8.753962 0.000000\n3.581623 1.635871 8.278700\nK P H O\n4 6 14 18\ndirect\n0.683991 0.596175 0.902591 K\n0.316009 0.403825 0.097409 K\n0.591231 0.076198 0.849714 K\n0.408769 0.923802 0.150286 K\n0.060442 0.102550 0.776318 P\n0.939558 0.897450 0.223682 P\n0.531126 0.720439 0.482271 P\n0.468874 0.279561 0.517729 P\n0.145101 0.635443 0.758367 P\n0.854899 0.364557 0.241633 P\n0.072502 0.088432 0.624848 H\n0.927498 0.911568 0.375152 H\n0.853337 0.292396 0.747725 H\n0.146663 0.707604 0.252275 H\n0.658252 0.598724 0.497364 H\n0.341748 0.401276 0.502636 H\n0.747028 0.916355 0.572732 H\n0.252972 0.083645 0.427268 H\n0.070655 0.485942 0.669185 H\n0.929345 0.514058 0.330815 H\n0.952550 0.823106 0.789093 H\n0.047450 0.176894 0.210907 H\n0.301903 0.740914 0.634865 H\n0.698097 0.259086 0.365135 H\n0.254419 0.092608 0.906044 O\n0.745581 0.907392 0.093956 O\n0.901897 0.984791 0.755241 O\n0.098103 0.015209 0.244759 O\n0.993529 0.275310 0.810742 O\n0.006471 0.724690 0.189258 O\n0.363061 0.674918 0.322282 O\n0.636939 0.325082 0.677718 O\n0.494295 0.757317 0.637051 O\n0.505705 0.242683 0.362949 O\n0.644657 0.862794 0.466562 O\n0.355343 0.137206 0.533438 O\n0.322691 0.624964 0.903995 O\n0.677309 0.375036 0.096005 O\n0.974367 0.706991 0.799363 O\n0.025633 0.293009 0.200637 O\n0.166862 0.731315 0.637176 O\n0.833138 0.268685 0.362824 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 1.9291947136002454,
"density_atomic": 0.07572927000717464,
"volume": 554.6072211711653,
"volume_molar": 7.952197029536213,
"formula_full": "K4 P6 H14 O18",
"formula_reduced": "K2P3H7O9",
"formula_anonymous": "A2B3C7D9",
"energy": -250.72220252,
"energy_per_atom": -5.96957625047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.35620252,
"band_gap": 6.462,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.517000Z",
"spacegroup": 2
},
{
"id": "mp-13230",
"created_at": "2022-09-04T14:44:54.758854Z",
"structure_string": "K6 Y2 F12\n1.0\n6.654638 0.000000 0.000000\n0.000000 6.406954 0.000000\n0.000000 6.275612 9.162796\nK Y F\n6 2 12\ndirect\n0.948914 0.727269 0.756735 K\n0.448914 0.272731 0.743265 K\n0.051086 0.272731 0.243265 K\n0.551086 0.727269 0.256735 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.937413 0.893768 0.222774 F\n0.437413 0.106232 0.277226 F\n0.062587 0.106232 0.777226 F\n0.562587 0.893768 0.722774 F\n0.730824 0.243867 0.925222 F\n0.230824 0.756133 0.574778 F\n0.269176 0.756133 0.074778 F\n0.769176 0.243867 0.425222 F\n0.323315 0.328832 0.450480 F\n0.823315 0.671168 0.049520 F\n0.676685 0.671168 0.549520 F\n0.176685 0.328832 0.950480 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Y",
"F"
],
"chemical_system": "F-K-Y",
"density": 2.721976578987741,
"density_atomic": 0.051194810121428555,
"volume": 390.6645996452016,
"volume_molar": 11.76318604506225,
"formula_full": "K6 Y2 F12",
"formula_reduced": "K3YF6",
"formula_anonymous": "AB3C6",
"energy": -114.40925883999998,
"energy_per_atom": -5.720462941999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.86525884,
"band_gap": 6.459300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.626000Z",
"spacegroup": 14
},
{
"id": "mp-1221258",
"created_at": "2022-09-04T14:47:04.225542Z",
"structure_string": "Na2 Th1 F6\n1.0\n-2.058104 2.820937 5.822135\n2.058104 -2.820937 5.822135\n2.058104 2.820937 -5.822135\nNa Th F\n2 1 6\ndirect\n0.672894 0.672894 0.000000 Na\n0.327106 0.327106 0.000000 Na\n0.000000 0.000000 0.000000 Th\n0.771835 0.500000 0.271835 F\n0.399245 0.155660 0.243585 F\n0.087924 0.844340 0.243585 F\n0.228165 0.500000 0.728165 F\n0.912076 0.155660 0.756415 F\n0.600755 0.844340 0.756415 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"Th",
"F"
],
"chemical_system": "F-Na-Th",
"density": 4.814387919451296,
"density_atomic": 0.066564020067452,
"volume": 135.2081798977877,
"volume_molar": 9.047141013865332,
"formula_full": "Na2 Th1 F6",
"formula_reduced": "Na2ThF6",
"formula_anonymous": "AB2C6",
"energy": -56.11253905,
"energy_per_atom": -6.234726561111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.34053905,
"band_gap": 6.4581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.647000Z",
"spacegroup": 71
},
{
"id": "mp-27185",
"created_at": "2022-09-04T14:46:34.785453Z",
"structure_string": "K1 Th6 F25\n1.0\n8.844835 -4.186804 0.000000\n8.844835 4.186804 0.000000\n6.862964 0.000000 6.975684\nK Th F\n1 6 25\ndirect\n0.000000 0.000000 0.000000 K\n0.908778 0.408253 0.408253 Th\n0.408253 0.908778 0.408253 Th\n0.591747 0.091222 0.591747 Th\n0.591747 0.591747 0.091222 Th\n0.091222 0.591747 0.591747 Th\n0.408253 0.408253 0.908778 Th\n0.252661 0.252661 0.688667 F\n0.688667 0.252661 0.252661 F\n0.252661 0.688667 0.252661 F\n0.747339 0.311333 0.747339 F\n0.747339 0.747339 0.311333 F\n0.311333 0.747339 0.747339 F\n0.549959 0.549959 0.549959 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.551661 0.126787 0.126787 F\n0.126787 0.126787 0.551661 F\n0.126787 0.551661 0.126787 F\n0.873213 0.448339 0.873213 F\n0.448339 0.873213 0.873213 F\n0.873213 0.873213 0.448339 F\n0.178086 0.821914 0.500000 F\n0.821914 0.500000 0.178086 F\n0.500000 0.178086 0.821914 F\n0.821914 0.178086 0.500000 F\n0.178086 0.500000 0.821914 F\n0.500000 0.821914 0.178086 F\n0.210001 0.210001 0.210001 F\n0.789999 0.789999 0.789999 F\n0.450041 0.450041 0.450041 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Th",
"F"
],
"chemical_system": "F-K-Th",
"density": 6.127004002458543,
"density_atomic": 0.061938519159214896,
"volume": 516.6413474907755,
"volume_molar": 9.72277161570476,
"formula_full": "K1 Th6 F25",
"formula_reduced": "KTh6F25",
"formula_anonymous": "AB6C25",
"energy": -234.68587924,
"energy_per_atom": -7.33393372625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.13587924,
"band_gap": 6.4565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.592000Z",
"spacegroup": 166
},
{
"id": "mp-849663",
"created_at": "2022-09-04T14:39:35.269644Z",
"structure_string": "Cs4 Cr4 H96 S8 O80\n1.0\n12.474776 0.000000 0.000000\n0.000000 12.474776 0.000000\n0.000000 0.000000 12.474776\nCs Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.019560 0.292647 0.434052 H\n0.019560 0.207353 0.934052 H\n0.023795 0.703648 0.439427 H\n0.023795 0.796352 0.939427 H\n0.005971 0.231782 0.277443 H\n0.005971 0.268218 0.777443 H\n0.060573 0.976205 0.203648 H\n0.060573 0.523795 0.703648 H\n0.065948 0.519560 0.292647 H\n0.065948 0.980440 0.792647 H\n0.123474 0.222618 0.320119 H\n0.123474 0.277382 0.820119 H\n0.179881 0.623474 0.222618 H\n0.179881 0.876526 0.722618 H\n0.207353 0.565948 0.519560 H\n0.207353 0.934052 0.019560 H\n0.203648 0.060573 0.976205 H\n0.203648 0.439427 0.476205 H\n0.222557 0.505971 0.231782 H\n0.222557 0.994029 0.731782 H\n0.222618 0.179881 0.623474 H\n0.222618 0.320119 0.123474 H\n0.231782 0.277443 0.005971 H\n0.231782 0.222557 0.505971 H\n0.268218 0.722557 0.505971 H\n0.268218 0.777443 0.005971 H\n0.277382 0.820119 0.123474 H\n0.277382 0.679881 0.623474 H\n0.277443 0.005971 0.231782 H\n0.277443 0.494029 0.731782 H\n0.296352 0.560573 0.976205 H\n0.296352 0.939427 0.476205 H\n0.292647 0.065948 0.519560 H\n0.292647 0.434052 0.019560 H\n0.320119 0.123474 0.222618 H\n0.320119 0.376526 0.722618 H\n0.376526 0.722618 0.320119 H\n0.376526 0.777382 0.820119 H\n0.434052 0.019560 0.292647 H\n0.434052 0.480440 0.792647 H\n0.439427 0.476205 0.203648 H\n0.439427 0.023795 0.703648 H\n0.494029 0.731782 0.277443 H\n0.494029 0.768218 0.777443 H\n0.476205 0.203648 0.439427 H\n0.476205 0.296352 0.939427 H\n0.480440 0.792647 0.434052 H\n0.480440 0.707353 0.934052 H\n0.519560 0.207353 0.565948 H\n0.519560 0.292647 0.065948 H\n0.523795 0.703648 0.060573 H\n0.523795 0.796352 0.560573 H\n0.505971 0.231782 0.222557 H\n0.505971 0.268218 0.722557 H\n0.560573 0.976205 0.296352 H\n0.560573 0.523795 0.796352 H\n0.565948 0.519560 0.207353 H\n0.565948 0.980440 0.707353 H\n0.623474 0.222618 0.179881 H\n0.623474 0.277382 0.679881 H\n0.679881 0.623474 0.277382 H\n0.679881 0.876526 0.777382 H\n0.707353 0.565948 0.980440 H\n0.707353 0.934052 0.480440 H\n0.703648 0.060573 0.523795 H\n0.703648 0.439427 0.023795 H\n0.722557 0.994029 0.768218 H\n0.722557 0.505971 0.268218 H\n0.722618 0.179881 0.876526 H\n0.722618 0.320119 0.376526 H\n0.731782 0.222557 0.994029 H\n0.731782 0.277443 0.494029 H\n0.768218 0.722557 0.994029 H\n0.768218 0.777443 0.494029 H\n0.777382 0.679881 0.876526 H\n0.777382 0.820119 0.376526 H\n0.777443 0.005971 0.268218 H\n0.777443 0.494029 0.768218 H\n0.796352 0.939427 0.023795 H\n0.796352 0.560573 0.523795 H\n0.792647 0.065948 0.980440 H\n0.792647 0.434052 0.480440 H\n0.820119 0.123474 0.277382 H\n0.820119 0.376526 0.777382 H\n0.876526 0.722618 0.179881 H\n0.876526 0.777382 0.679881 H\n0.934052 0.019560 0.207353 H\n0.934052 0.480440 0.707353 H\n0.939427 0.023795 0.796352 H\n0.939427 0.476205 0.296352 H\n0.994029 0.731782 0.222557 H\n0.994029 0.768218 0.722557 H\n0.976205 0.203648 0.060573 H\n0.976205 0.296352 0.560573 H\n0.980440 0.707353 0.565948 H\n0.980440 0.792647 0.065948 H\n0.172892 0.672892 0.827108 S\n0.172892 0.827108 0.327108 S\n0.327108 0.327108 0.327108 S\n0.327108 0.172892 0.827108 S\n0.672892 0.672892 0.672892 S\n0.672892 0.827108 0.172892 S\n0.827108 0.172892 0.672892 S\n0.827108 0.327108 0.172892 S\n0.000741 0.840139 0.002281 O\n0.000741 0.659861 0.502281 O\n0.999259 0.340139 0.497719 O\n0.999259 0.159861 0.997719 O\n0.002281 0.000741 0.840139 O\n0.002281 0.499259 0.340139 O\n0.048064 0.212429 0.342167 O\n0.048064 0.287571 0.842167 O\n0.063296 0.779252 0.336453 O\n0.063296 0.720748 0.836453 O\n0.159861 0.997719 0.999259 O\n0.159861 0.502281 0.499259 O\n0.157833 0.951936 0.712429 O\n0.157833 0.548064 0.212429 O\n0.163547 0.563296 0.779252 O\n0.163547 0.936704 0.279252 O\n0.212429 0.157833 0.548064 O\n0.212429 0.342167 0.048064 O\n0.220748 0.836453 0.436704 O\n0.220748 0.663547 0.936704 O\n0.242124 0.757876 0.257876 O\n0.242124 0.742124 0.757876 O\n0.257876 0.242124 0.757876 O\n0.257876 0.257876 0.257876 O\n0.279252 0.163547 0.936704 O\n0.279252 0.336453 0.436704 O\n0.287571 0.657833 0.548064 O\n0.287571 0.842167 0.048064 O\n0.336453 0.436704 0.279252 O\n0.336453 0.063296 0.779252 O\n0.342167 0.048064 0.212429 O\n0.342167 0.451936 0.712429 O\n0.340139 0.002281 0.499259 O\n0.340139 0.497719 0.999259 O\n0.436704 0.279252 0.336453 O\n0.436704 0.220748 0.836453 O\n0.451936 0.712429 0.342167 O\n0.451936 0.787571 0.842167 O\n0.497719 0.999259 0.340139 O\n0.497719 0.500741 0.840139 O\n0.500741 0.840139 0.497719 O\n0.500741 0.659861 0.997719 O\n0.499259 0.159861 0.502281 O\n0.499259 0.340139 0.002281 O\n0.502281 0.499259 0.159861 O\n0.502281 0.000741 0.659861 O\n0.548064 0.212429 0.157833 O\n0.548064 0.287571 0.657833 O\n0.563296 0.779252 0.163547 O\n0.563296 0.720748 0.663547 O\n0.659861 0.997719 0.500741 O\n0.659861 0.502281 0.000741 O\n0.657833 0.548064 0.287571 O\n0.657833 0.951936 0.787571 O\n0.663547 0.936704 0.220748 O\n0.663547 0.563296 0.720748 O\n0.712429 0.157833 0.951936 O\n0.712429 0.342167 0.451936 O\n0.720748 0.663547 0.563296 O\n0.720748 0.836453 0.063296 O\n0.742124 0.742124 0.742124 O\n0.742124 0.757876 0.242124 O\n0.757876 0.242124 0.742124 O\n0.757876 0.257876 0.242124 O\n0.779252 0.163547 0.563296 O\n0.779252 0.336453 0.063296 O\n0.787571 0.657833 0.951936 O\n0.787571 0.842167 0.451936 O\n0.836453 0.063296 0.720748 O\n0.836453 0.436704 0.220748 O\n0.842167 0.048064 0.287571 O\n0.842167 0.451936 0.787571 O\n0.840139 0.002281 0.000741 O\n0.840139 0.497719 0.500741 O\n0.936704 0.220748 0.663547 O\n0.936704 0.279252 0.163547 O\n0.951936 0.712429 0.157833 O\n0.951936 0.787571 0.657833 O\n0.997719 0.999259 0.159861 O\n0.997719 0.500741 0.659861 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-Cs-H-O-S",
"density": 2.0296416481610446,
"density_atomic": 0.09890151868916425,
"volume": 1941.3250933328259,
"volume_molar": 6.089027590088758,
"formula_full": "Cs4 Cr4 H96 S8 O80",
"formula_reduced": "CsCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.45164374,
"energy_per_atom": -5.6377689778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.49564374,
"band_gap": 6.4559,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.729000Z",
"spacegroup": 205
},
{
"id": "mp-729728",
"created_at": "2022-09-04T14:43:01.666817Z",
"structure_string": "C4 O8\n1.0\n3.766817 0.000000 0.000000\n0.000000 5.583264 0.000000\n0.000000 0.000000 10.994667\nC O\n4 8\ndirect\n0.237282 0.102277 0.663760 C\n0.762718 0.602277 0.336240 C\n0.737282 0.602277 0.836240 C\n0.262718 0.102277 0.163760 C\n0.327711 0.048622 0.565421 O\n0.672289 0.548622 0.434579 O\n0.827711 0.548622 0.934579 O\n0.172289 0.048622 0.065421 O\n0.146742 0.157100 0.762550 O\n0.853258 0.657100 0.237450 O\n0.646742 0.657100 0.737450 O\n0.353258 0.157100 0.262550 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.2641853630608666,
"density_atomic": 0.05189631015382021,
"volume": 231.23031222127557,
"volume_molar": 11.604179068127248,
"formula_full": "C4 O8",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -97.51675527,
"energy_per_atom": -8.126396272500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.02075527,
"band_gap": 6.453099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.321000Z",
"spacegroup": 33
},
{
"id": "mp-778079",
"created_at": "2022-09-04T14:40:06.610961Z",
"structure_string": "Ba1 Y1 F5\n1.0\n3.906738 0.000000 0.000000\n0.000000 3.906738 0.000000\n0.000000 0.000000 6.763977\nBa Y F\n1 1 5\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.814479 F\n0.500000 0.000000 0.185521 F\n0.000000 0.500000 0.814479 F\n0.000000 0.500000 0.185521 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 5.166870279980397,
"density_atomic": 0.06780587804126852,
"volume": 103.2358875397146,
"volume_molar": 8.881443517824163,
"formula_full": "Ba1 Y1 F5",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy": -48.06810552,
"energy_per_atom": -6.866872217142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.75810552,
"band_gap": 6.4525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.302000Z",
"spacegroup": 123
}
]
}