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=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=22",
"results": [
{
"id": "mp-2333",
"created_at": "2022-09-04T14:40:43.490574Z",
"structure_string": "Nd1 Pd3\n1.0\n4.203913 0.000000 0.000000\n0.000000 4.203913 0.000000\n0.000000 0.000000 4.203913\nNd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Pd"
],
"chemical_system": "Nd-Pd",
"density": 10.35951803350931,
"density_atomic": 0.0538392290217612,
"volume": 74.29526894568356,
"volume_molar": 11.185414184824081,
"formula_full": "Nd1 Pd3",
"formula_reduced": "NdPd3",
"formula_anonymous": "AB3",
"energy": -23.46182488,
"energy_per_atom": -5.86545622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46182488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.370000Z",
"spacegroup": 221
},
{
"id": "mp-1061",
"created_at": "2022-09-04T14:40:43.496138Z",
"structure_string": "Pr2 Pt4\n1.0\n0.000000 3.920460 3.920460\n3.920460 0.000000 3.920460\n3.920460 3.920460 0.000000\nPr Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Pt"
],
"chemical_system": "Pr-Pt",
"density": 14.635056564269927,
"density_atomic": 0.049786336856746966,
"volume": 120.51499224102666,
"volume_molar": 12.09597078276284,
"formula_full": "Pr2 Pt4",
"formula_reduced": "PrPt2",
"formula_anonymous": "AB2",
"energy": -39.98181796,
"energy_per_atom": -6.6636363266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98181796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.130000Z",
"spacegroup": 227
},
{
"id": "mp-1094452",
"created_at": "2022-09-04T14:40:43.502626Z",
"structure_string": "Y2 Mg2\n1.0\n1.729768 6.220711 0.000000\n-1.729768 6.220711 0.000000\n0.000000 2.377608 5.244817\nY Mg\n2 2\ndirect\n0.879366 0.879366 0.802122 Y\n0.120634 0.120634 0.197878 Y\n0.632439 0.632439 0.696890 Mg\n0.367561 0.367561 0.303110 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.3310329216024774,
"density_atomic": 0.035438209565631665,
"volume": 112.87251949317555,
"volume_molar": 16.993355008093673,
"formula_full": "Y2 Mg2",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -16.2326746,
"energy_per_atom": -4.05816865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.2326746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.726000Z",
"spacegroup": 12
},
{
"id": "mp-24288",
"created_at": "2022-09-04T14:40:43.087925Z",
"structure_string": "Lu1 H2\n1.0\n0.000000 2.510837 2.510837\n2.510837 0.000000 2.510837\n2.510837 2.510837 0.000000\nLu H\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Lu",
"H"
],
"chemical_system": "H-Lu",
"density": 9.283137865150339,
"density_atomic": 0.09476232323331034,
"volume": 31.658151653941893,
"volume_molar": 6.354994848715497,
"formula_full": "Lu1 H2",
"formula_reduced": "LuH2",
"formula_anonymous": "AB2",
"energy": -13.692416430000002,
"energy_per_atom": -4.56413881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.33441643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.065000Z",
"spacegroup": 225
},
{
"id": "mp-583684",
"created_at": "2022-09-04T14:40:43.514948Z",
"structure_string": "Eu2 Cd22\n1.0\n-6.073212 6.073212 3.910948\n6.073212 -6.073212 3.910948\n6.073212 6.073212 -3.910948\nEu Cd\n2 22\ndirect\n0.500000 0.500000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.995586 0.320516 0.915058 Cd\n0.125000 0.875000 0.750000 Cd\n0.570516 0.155458 0.824931 Cd\n0.995586 0.080527 0.675069 Cd\n0.570516 0.745586 0.415058 Cd\n0.919473 0.594542 0.915058 Cd\n0.919473 0.004414 0.324931 Cd\n0.844542 0.429484 0.175069 Cd\n0.254414 0.669473 0.824931 Cd\n0.250000 0.750000 0.500000 Cd\n0.679484 0.004414 0.084942 Cd\n0.000000 0.000000 0.000000 Cd\n0.625000 0.875000 0.750000 Cd\n0.679484 0.594542 0.675069 Cd\n0.405458 0.080527 0.084942 Cd\n0.254414 0.429484 0.584942 Cd\n0.330527 0.745586 0.175069 Cd\n0.330527 0.155458 0.584942 Cd\n0.844542 0.669473 0.415058 Cd\n0.405458 0.320516 0.324931 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Eu",
"Cd"
],
"chemical_system": "Cd-Eu",
"density": 7.991740429142373,
"density_atomic": 0.04159415691056941,
"volume": 577.0041222761605,
"volume_molar": 14.47833351436371,
"formula_full": "Eu2 Cd22",
"formula_reduced": "EuCd11",
"formula_anonymous": "AB11",
"energy": -43.6636101,
"energy_per_atom": -1.8193170875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.6636101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0754452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.130000Z",
"spacegroup": 141
},
{
"id": "mp-1211759",
"created_at": "2022-09-04T14:40:42.855729Z",
"structure_string": "K6 Yb2 F12\n1.0\n6.649785 0.000000 0.000000\n0.000000 6.380427 0.000000\n0.000000 6.300426 9.131810\nK Yb F\n6 2 12\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.445360 0.239828 0.746237 K\n0.554640 0.760172 0.253763 K\n0.945360 0.760172 0.753763 K\n0.054640 0.239828 0.246237 K\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.723523 0.894911 0.931175 F\n0.276477 0.105089 0.068825 F\n0.223523 0.105089 0.568825 F\n0.776477 0.894911 0.431175 F\n0.057888 0.338358 0.774351 F\n0.942112 0.661642 0.225649 F\n0.557888 0.661642 0.725649 F\n0.442112 0.338358 0.274351 F\n0.177811 0.768775 0.948858 F\n0.822189 0.231225 0.051142 F\n0.677811 0.231225 0.551142 F\n0.322189 0.768775 0.448858 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Yb",
"F"
],
"chemical_system": "F-K-Yb",
"density": 3.4657387028240763,
"density_atomic": 0.05161973619236811,
"volume": 387.44870615896264,
"volume_molar": 11.666353228845757,
"formula_full": "K6 Yb2 F12",
"formula_reduced": "K3YbF6",
"formula_anonymous": "AB3C6",
"energy": -95.37260964,
"energy_per_atom": -4.768630482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.82860964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0072133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.799000Z",
"spacegroup": 14
},
{
"id": "mp-571608",
"created_at": "2022-09-04T14:40:42.870080Z",
"structure_string": "Yb6 Ag4\n1.0\n8.209102 0.000000 0.000000\n0.000000 8.209102 0.000000\n0.000000 0.000000 4.157930\nYb Ag\n6 4\ndirect\n0.337916 0.837916 0.500000 Yb\n0.837916 0.662084 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.662084 0.162084 0.500000 Yb\n0.162084 0.337916 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.870726 0.370726 0.000000 Ag\n0.129274 0.629274 0.000000 Ag\n0.370726 0.129274 0.000000 Ag\n0.629274 0.870726 0.000000 Ag\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Ag"
],
"chemical_system": "Ag-Yb",
"density": 8.709898551822635,
"density_atomic": 0.035688765248912874,
"volume": 280.2002235228526,
"volume_molar": 16.874051870380814,
"formula_full": "Yb6 Ag4",
"formula_reduced": "Yb3Ag2",
"formula_anonymous": "A2B3",
"energy": -24.21567296,
"energy_per_atom": -2.421567296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.21567296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.548000Z",
"spacegroup": 127
},
{
"id": "mp-1177857",
"created_at": "2022-09-04T14:40:44.197003Z",
"structure_string": "Li2 Ti2 Sb2 O1\n1.0\n-2.044340 2.044340 7.429317\n2.044340 -2.044340 7.429317\n2.044340 2.044340 -7.429317\nLi Ti Sb O\n2 2 2 1\ndirect\n0.670913 0.670913 0.000000 Li\n0.329087 0.329087 0.000000 Li\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.860836 0.860836 0.000000 Sb\n0.139164 0.139164 0.000000 Sb\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Ti",
"density": 4.935369354444263,
"density_atomic": 0.056361547214727595,
"volume": 124.19815185930275,
"volume_molar": 10.684839323265383,
"formula_full": "Li2 Ti2 Sb2 O1",
"formula_reduced": "Li2Ti2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy": -41.91975859,
"energy_per_atom": -5.988536941428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.84875859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1374611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.309000Z",
"spacegroup": 139
},
{
"id": "mp-829",
"created_at": "2022-09-04T14:40:43.894585Z",
"structure_string": "Al1 Pd1\n1.0\n3.077566 0.000000 0.000000\n0.000000 3.077566 0.000000\n0.000000 0.000000 3.077566\nAl Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Pd"
],
"chemical_system": "Al-Pd",
"density": 7.5995488313934665,
"density_atomic": 0.06861323080865958,
"volume": 29.148897033829556,
"volume_molar": 8.776938046823403,
"formula_full": "Al1 Pd1",
"formula_reduced": "AlPd",
"formula_anonymous": "AB",
"energy": -10.67633108,
"energy_per_atom": -5.33816554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.67633108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.594000Z",
"spacegroup": 221
},
{
"id": "mp-1247250",
"created_at": "2022-09-04T14:40:43.539750Z",
"structure_string": "Mg2 Mn1 In3 S8\n1.0\n6.619674 0.003972 3.819571\n2.207191 6.147310 3.824989\n-0.002602 0.004806 7.643651\nMg Mn In S\n2 1 3 8\ndirect\n0.875834 0.871772 0.876244 Mg\n0.124032 0.128241 0.123848 Mg\n0.499887 0.000054 0.500106 Mn\n0.500021 0.500064 0.500063 In\n0.500122 0.499967 0.999763 In\n0.000037 0.499881 0.500066 In\n0.732349 0.758837 0.732380 S\n0.267517 0.241536 0.723732 S\n0.257336 0.728099 0.257143 S\n0.724293 0.242115 0.266905 S\n0.742740 0.271809 0.742761 S\n0.275648 0.757904 0.733084 S\n0.267724 0.241213 0.267576 S\n0.732463 0.758504 0.276330 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"In",
"S"
],
"chemical_system": "In-Mg-Mn-S",
"density": 3.7622078643867227,
"density_atomic": 0.045022244080046694,
"volume": 310.95740085964815,
"volume_molar": 13.375923131003901,
"formula_full": "Mg2 Mn1 In3 S8",
"formula_reduced": "Mg2MnIn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -68.54379971,
"energy_per_atom": -4.895985693571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.51979971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.405000Z",
"spacegroup": 166
},
{
"id": "mp-27578",
"created_at": "2022-09-04T14:40:43.463925Z",
"structure_string": "As16 S64 F96\n1.0\n13.694594 0.000000 0.000000\n0.000000 15.466880 0.000000\n0.000000 5.124774 15.847238\nAs S F\n16 64 96\ndirect\n0.033979 0.311337 0.413127 As\n0.533979 0.688663 0.086873 As\n0.966021 0.688663 0.586873 As\n0.466021 0.311337 0.913127 As\n0.037354 0.995609 0.746867 As\n0.537354 0.004391 0.753133 As\n0.962646 0.004391 0.253133 As\n0.462646 0.995609 0.246867 As\n0.055457 0.264051 0.932630 As\n0.555457 0.735949 0.567370 As\n0.944543 0.735949 0.067370 As\n0.444543 0.264051 0.432630 As\n0.228620 0.627227 0.364709 As\n0.728620 0.372773 0.135291 As\n0.771380 0.372773 0.635291 As\n0.271380 0.627227 0.864709 As\n0.177449 0.831986 0.636948 S\n0.677449 0.168014 0.863052 S\n0.822551 0.168014 0.363052 S\n0.322551 0.831986 0.136948 S\n0.302354 0.883353 0.673932 S\n0.802354 0.116647 0.826068 S\n0.697646 0.116647 0.326068 S\n0.197646 0.883353 0.173932 S\n0.344162 0.983204 0.567149 S\n0.844162 0.016796 0.932851 S\n0.655838 0.016796 0.432851 S\n0.155838 0.983204 0.067149 S\n0.218883 0.054968 0.523285 S\n0.718883 0.945032 0.976715 S\n0.781117 0.945032 0.476715 S\n0.281117 0.054968 0.023285 S\n0.226581 0.056239 0.400089 S\n0.726581 0.943761 0.099911 S\n0.773419 0.943761 0.599911 S\n0.273419 0.056239 0.900089 S\n0.174914 0.925915 0.421388 S\n0.674914 0.074085 0.078612 S\n0.825086 0.074085 0.578612 S\n0.325086 0.925915 0.921388 S\n0.301036 0.855705 0.466258 S\n0.801036 0.144295 0.033742 S\n0.698964 0.144295 0.533742 S\n0.198964 0.855705 0.966258 S\n0.260198 0.760938 0.576364 S\n0.760198 0.239062 0.923636 S\n0.739802 0.239062 0.423636 S\n0.239802 0.760938 0.076364 S\n0.136107 0.456547 0.067871 S\n0.636107 0.543453 0.432129 S\n0.863893 0.543453 0.932129 S\n0.363893 0.456547 0.567871 S\n0.067945 0.346747 0.152734 S\n0.567945 0.653253 0.347266 S\n0.932055 0.653253 0.847266 S\n0.432055 0.346747 0.652734 S\n0.184912 0.273342 0.213585 S\n0.684912 0.726658 0.286415 S\n0.815088 0.726658 0.786415 S\n0.315088 0.273342 0.713585 S\n0.276755 0.266937 0.117950 S\n0.776755 0.733063 0.382050 S\n0.723245 0.733063 0.882050 S\n0.223245 0.266937 0.617950 S\n0.405430 0.295068 0.167925 S\n0.905430 0.704932 0.332075 S\n0.594570 0.704932 0.832075 S\n0.094570 0.295068 0.667925 S\n0.379676 0.433521 0.127629 S\n0.879676 0.566479 0.372371 S\n0.620324 0.566479 0.872371 S\n0.120324 0.433521 0.627629 S\n0.285496 0.440136 0.220806 S\n0.785496 0.559864 0.279194 S\n0.714504 0.559864 0.779194 S\n0.214504 0.440136 0.720806 S\n0.169780 0.516906 0.158357 S\n0.669780 0.483094 0.341643 S\n0.830220 0.483094 0.841643 S\n0.330220 0.516906 0.658357 S\n0.037665 0.390419 0.469925 F\n0.537665 0.609581 0.030075 F\n0.962335 0.609581 0.530075 F\n0.462335 0.390419 0.969925 F\n0.134224 0.250405 0.472950 F\n0.634224 0.749595 0.027050 F\n0.865776 0.749595 0.527050 F\n0.365776 0.250405 0.972950 F\n0.115886 0.378853 0.336977 F\n0.615886 0.621147 0.163023 F\n0.884114 0.621147 0.663023 F\n0.384114 0.378853 0.836977 F\n0.952740 0.240104 0.487897 F\n0.452740 0.759896 0.012103 F\n0.047260 0.759896 0.512103 F\n0.547260 0.240104 0.987897 F\n0.932667 0.369046 0.353721 F\n0.432667 0.630954 0.146279 F\n0.067333 0.630954 0.646279 F\n0.567333 0.369046 0.853721 F\n0.031585 0.231745 0.354625 F\n0.531585 0.768255 0.145375 F\n0.968415 0.768255 0.645375 F\n0.468415 0.231745 0.854625 F\n0.052522 0.990149 0.854219 F\n0.552522 0.009851 0.645781 F\n0.947478 0.009851 0.145781 F\n0.447478 0.990149 0.354219 F\n0.157807 0.040443 0.723816 F\n0.657807 0.959557 0.776184 F\n0.842193 0.959557 0.276184 F\n0.342193 0.040443 0.223816 F\n0.916937 0.951627 0.768871 F\n0.416937 0.048373 0.731129 F\n0.083063 0.048373 0.231129 F\n0.583063 0.951627 0.268871 F\n0.085115 0.883933 0.769935 F\n0.585115 0.116067 0.730065 F\n0.914885 0.116067 0.230065 F\n0.414885 0.883933 0.269935 F\n0.990667 0.107778 0.723875 F\n0.490667 0.892222 0.776125 F\n0.009333 0.892222 0.276125 F\n0.509333 0.107778 0.223875 F\n0.022137 0.000889 0.639388 F\n0.522137 0.999111 0.860612 F\n0.977863 0.999111 0.360612 F\n0.477863 0.000889 0.139388 F\n0.001756 0.159346 0.932241 F\n0.501756 0.840654 0.567759 F\n0.998244 0.840654 0.067759 F\n0.498244 0.159346 0.432241 F\n0.159937 0.239542 0.880187 F\n0.659937 0.760458 0.619813 F\n0.840063 0.760458 0.119813 F\n0.340063 0.239542 0.380187 F\n0.109462 0.207376 0.032220 F\n0.609462 0.792624 0.467780 F\n0.890538 0.792624 0.967780 F\n0.390538 0.207376 0.532220 F\n0.000725 0.320659 0.833988 F\n0.500725 0.679341 0.666012 F\n0.999275 0.679341 0.166012 F\n0.499275 0.320659 0.333988 F\n0.949551 0.287674 0.985144 F\n0.449551 0.712326 0.514856 F\n0.050449 0.712326 0.014856 F\n0.550449 0.287674 0.485144 F\n0.107676 0.367682 0.935549 F\n0.607676 0.632318 0.564451 F\n0.892324 0.632318 0.064451 F\n0.392324 0.367682 0.435549 F\n0.211348 0.747070 0.339039 F\n0.711348 0.252930 0.160961 F\n0.788652 0.252930 0.660961 F\n0.288652 0.747070 0.839039 F\n0.100555 0.611957 0.369359 F\n0.600555 0.388043 0.130641 F\n0.899445 0.388043 0.630641 F\n0.399445 0.611957 0.869359 F\n0.226290 0.637196 0.254655 F\n0.726290 0.362804 0.245345 F\n0.773710 0.362804 0.745345 F\n0.273710 0.637196 0.754655 F\n0.231936 0.617555 0.474283 F\n0.731936 0.382445 0.025717 F\n0.768064 0.382445 0.525717 F\n0.268064 0.617555 0.974283 F\n0.356783 0.644853 0.358817 F\n0.856783 0.355147 0.141183 F\n0.643217 0.355147 0.641183 F\n0.143217 0.644853 0.858817 F\n0.246811 0.509144 0.389280 F\n0.746811 0.490856 0.110720 F\n0.753189 0.490856 0.610720 F\n0.253189 0.509144 0.889280 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"As",
"S",
"F"
],
"chemical_system": "As-F-S",
"density": 2.5104899627292894,
"density_atomic": 0.05243330219679835,
"volume": 3356.6453499231793,
"volume_molar": 11.485335669680023,
"formula_full": "As16 S64 F96",
"formula_reduced": "As(S2F3)2",
"formula_anonymous": "AB4C6",
"energy": -832.07383451,
"energy_per_atom": -4.727692241534091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -755.5298345099999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.528000Z",
"spacegroup": 14
},
{
"id": "mp-961658",
"created_at": "2022-09-04T14:40:52.080682Z",
"structure_string": "V1 Fe1 Se1\n1.0\n0.000000 2.787027 2.787027\n2.787027 0.000000 2.787027\n2.787027 2.787027 0.000000\nV Fe Se\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 3,
"elements": [
"V",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-V",
"density": 7.123873725389092,
"density_atomic": 0.06928954840966213,
"volume": 43.29657313196838,
"volume_molar": 8.691268594211587,
"formula_full": "V1 Fe1 Se1",
"formula_reduced": "VFeSe",
"formula_anonymous": "ABC",
"energy": -21.99080443,
"energy_per_atom": -7.330268143333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.51880443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9830704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.634000Z",
"spacegroup": 216
}
]
}