HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=68",
"results": [
{
"id": "mp-1030908",
"created_at": "2022-09-04T14:42:40.436328Z",
"structure_string": "Li1 Ce1 Mg6 O8\n1.0\n8.901313 0.000000 0.000000\n0.000000 4.451019 0.000000\n-0.000000 0.000000 4.451019\nLi Ce Mg O\n1 1 6 8\ndirect\n0.000000 -0.000000 0.000000 Li\n0.500000 -0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.221708 -0.000000 0.500000 Mg\n0.778292 0.000000 0.500000 Mg\n0.221708 0.500000 -0.000000 Mg\n0.778292 0.500000 0.000000 Mg\n0.239647 -0.000000 -0.000000 O\n0.760353 0.000000 0.000000 O\n0.252258 0.500000 0.500000 O\n0.747742 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-Li-Mg-O",
"density": 3.9631151169471,
"density_atomic": 0.09072918585043334,
"volume": 176.34898682300457,
"volume_molar": 6.637490134571991,
"formula_full": "Li1 Ce1 Mg6 O8",
"formula_reduced": "LiCeMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -103.13363607,
"energy_per_atom": -6.445852254375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.63763607,
"band_gap": 0.3986999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8921556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.452000Z",
"spacegroup": 123
},
{
"id": "mp-974451",
"created_at": "2022-09-04T14:42:40.534038Z",
"structure_string": "K4 Al4 O6 F4\n1.0\n4.143086 5.693476 0.000000\n-4.143086 5.693476 0.000000\n0.000000 0.136421 6.185336\nK Al O F\n4 4 6 4\ndirect\n0.841764 0.841764 0.669818 K\n0.601557 0.601557 0.255858 K\n0.398443 0.398443 0.744142 K\n0.158236 0.158236 0.330182 K\n0.924316 0.326202 0.855207 Al\n0.673798 0.075684 0.144793 Al\n0.326202 0.924316 0.855207 Al\n0.075684 0.673798 0.144793 Al\n0.000000 0.500000 0.000000 O\n0.877905 0.877905 0.233167 O\n0.737853 0.262147 0.000000 O\n0.500000 0.000000 0.000000 O\n0.262147 0.737853 0.000000 O\n0.122095 0.122095 0.766833 O\n0.816491 0.446320 0.614019 F\n0.553680 0.183509 0.385981 F\n0.446320 0.816491 0.614019 F\n0.183509 0.553680 0.385981 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Al",
"O",
"F"
],
"chemical_system": "Al-F-K-O",
"density": 2.4828409514443934,
"density_atomic": 0.06168474454660667,
"volume": 291.80634745759346,
"volume_molar": 9.762771661394979,
"formula_full": "K4 Al4 O6 F4",
"formula_reduced": "K2Al2O3F2",
"formula_anonymous": "A2B2C2D3",
"energy": -114.52308853,
"energy_per_atom": -6.362393807222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.55308853,
"band_gap": 4.0223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.680000Z",
"spacegroup": 12
},
{
"id": "mp-571166",
"created_at": "2022-09-04T14:42:40.447039Z",
"structure_string": "Ca2 Br4\n1.0\n6.853681 0.000000 0.000000\n0.000000 6.853681 0.000000\n0.000000 0.000000 4.422916\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.803074 0.196926 0.500000 Br\n0.696926 0.696926 0.000000 Br\n0.303074 0.303074 0.000000 Br\n0.196926 0.803074 0.500000 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Br"
],
"chemical_system": "Br-Ca",
"density": 3.195251193921036,
"density_atomic": 0.02887984019891375,
"volume": 207.75738226645993,
"volume_molar": 20.85240333229582,
"formula_full": "Ca2 Br4",
"formula_reduced": "CaBr2",
"formula_anonymous": "AB2",
"energy": -24.969679629999995,
"energy_per_atom": -4.161613271666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.83367963,
"band_gap": 4.5106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.068000Z",
"spacegroup": 136
},
{
"id": "mp-10653",
"created_at": "2022-09-04T14:42:40.618487Z",
"structure_string": "Sr1 Te1\n1.0\n4.087916 0.000000 0.000000\n0.000000 4.087916 0.000000\n0.000000 0.000000 4.087916\nSr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Te"
],
"chemical_system": "Sr-Te",
"density": 5.231495245959552,
"density_atomic": 0.029276833721147318,
"volume": 68.31339819904619,
"volume_molar": 20.569644987429335,
"formula_full": "Sr1 Te1",
"formula_reduced": "SrTe",
"formula_anonymous": "AB",
"energy": -8.257898280000001,
"energy_per_atom": -4.1289491400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.83589828,
"band_gap": 0.4699,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.616000Z",
"spacegroup": 221
},
{
"id": "mp-1201582",
"created_at": "2022-09-04T14:42:40.450515Z",
"structure_string": "Co4 H32 C12 N8 O24\n1.0\n7.359484 0.000000 0.000000\n0.000000 8.093251 0.000000\n0.000000 0.000000 14.124029\nCo H C N O\n4 32 12 8 24\ndirect\n0.742513 0.781053 0.834994 Co\n0.242513 0.718947 0.165006 Co\n0.257487 0.281053 0.665006 Co\n0.757487 0.218947 0.334994 Co\n0.021640 0.072519 0.804086 H\n0.521640 0.427481 0.195914 H\n0.978360 0.572519 0.695914 H\n0.478360 0.927481 0.304086 H\n0.509259 0.490045 0.782157 H\n0.009259 0.009955 0.217843 H\n0.490741 0.990045 0.717843 H\n0.990741 0.509955 0.282157 H\n0.006529 0.673914 0.988230 H\n0.506529 0.826086 0.011770 H\n0.993471 0.173914 0.511770 H\n0.493471 0.326086 0.488230 H\n0.723815 0.937774 0.521237 H\n0.223815 0.562226 0.478763 H\n0.276185 0.437774 0.978763 H\n0.776185 0.062226 0.021237 H\n0.906243 0.807428 0.535581 H\n0.406243 0.692572 0.464419 H\n0.093757 0.307428 0.964419 H\n0.593757 0.192572 0.035581 H\n0.714177 0.780791 0.602588 H\n0.214177 0.719209 0.397412 H\n0.285823 0.280791 0.897412 H\n0.785823 0.219209 0.102588 H\n0.725705 0.596891 0.470039 H\n0.225705 0.903109 0.529961 H\n0.274295 0.096891 0.029961 H\n0.774295 0.403109 0.970039 H\n0.728650 0.758913 0.400706 H\n0.228651 0.741087 0.599294 H\n0.271350 0.258913 0.099294 H\n0.771350 0.241087 0.900706 H\n0.000760 0.015548 0.733608 C\n0.500760 0.484452 0.266392 C\n0.999240 0.515548 0.766392 C\n0.499240 0.984452 0.233608 C\n0.509002 0.557415 0.714164 C\n0.009002 0.942585 0.285836 C\n0.490998 0.057415 0.785836 C\n0.990998 0.442585 0.214164 C\n0.989923 0.805881 0.005864 C\n0.489923 0.694119 0.994136 C\n0.010077 0.305881 0.494136 C\n0.510077 0.194119 0.505864 C\n0.763801 0.815983 0.535923 N\n0.263801 0.684017 0.464077 N\n0.236199 0.315983 0.964077 N\n0.736199 0.184017 0.035923 N\n0.677783 0.715348 0.463782 N\n0.177783 0.784652 0.536218 N\n0.322217 0.215348 0.036218 N\n0.822217 0.284652 0.963782 N\n0.891947 0.894489 0.727557 O\n0.391947 0.605511 0.272443 O\n0.108053 0.394489 0.772443 O\n0.608053 0.105511 0.227557 O\n0.087080 0.074495 0.663621 O\n0.587080 0.425505 0.336379 O\n0.912920 0.574495 0.836379 O\n0.412920 0.925505 0.163621 O\n0.601143 0.690434 0.709912 O\n0.101143 0.809566 0.290088 O\n0.398857 0.190434 0.790088 O\n0.898857 0.309566 0.209912 O\n0.416973 0.498050 0.646048 O\n0.916973 0.001950 0.353952 O\n0.583027 0.998050 0.853952 O\n0.083027 0.501950 0.146048 O\n0.878358 0.889323 0.955921 O\n0.378358 0.610677 0.044079 O\n0.121642 0.389323 0.544079 O\n0.621642 0.110677 0.455921 O\n0.081358 0.865908 0.073772 O\n0.581358 0.634092 0.926228 O\n0.918642 0.365908 0.426228 O\n0.418642 0.134092 0.573772 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.7925853464680026,
"density_atomic": 0.09509572884308047,
"volume": 841.2575514512301,
"volume_molar": 6.3327142378153125,
"formula_full": "Co4 H32 C12 N8 O24",
"formula_reduced": "CoH8C3(NO3)2",
"formula_anonymous": "AB2C3D6E8",
"energy": -504.70433079,
"energy_per_atom": -6.3088041348749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.77633079,
"band_gap": 1.2842,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5504543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.141000Z",
"spacegroup": 19
},
{
"id": "mp-1520572",
"created_at": "2022-09-04T14:42:40.474158Z",
"structure_string": "Na2 Ce1 W1 O6\n1.0\n0.000000 -4.175278 -4.175278\n4.175278 -0.000000 -4.175278\n4.175278 -4.175278 -0.000000\nNa Ce W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 W\n0.733001 0.266999 0.266999 O\n0.266999 0.733001 0.733001 O\n0.733001 0.266999 0.733001 O\n0.266999 0.733001 0.266999 O\n0.733001 0.733001 0.266999 O\n0.266999 0.266999 0.733001 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ce",
"W",
"O"
],
"chemical_system": "Ce-Na-O-W",
"density": 5.31478121966738,
"density_atomic": 0.06869321026461585,
"volume": 145.57479496850712,
"volume_molar": 8.766719064084896,
"formula_full": "Na2 Ce1 W1 O6",
"formula_reduced": "Na2CeWO6",
"formula_anonymous": "ABC2D6",
"energy": -77.6768038,
"energy_per_atom": -7.76768038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.1168038,
"band_gap": 1.8375,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.368000Z",
"spacegroup": 225
},
{
"id": "mp-758414",
"created_at": "2022-09-04T14:42:40.680595Z",
"structure_string": "Ti3 Fe2 Co1 P6 O24\n1.0\n7.351378 -4.336505 0.000000\n7.351378 4.336505 0.000000\n4.793317 0.000000 7.062022\nTi Fe Co P O\n3 2 1 6 24\ndirect\n0.644210 0.644210 0.644210 Ti\n0.857888 0.857888 0.857888 Ti\n0.355001 0.355001 0.355001 Ti\n0.003468 0.003468 0.003468 Fe\n0.501054 0.501054 0.501054 Fe\n0.142926 0.142926 0.142926 Co\n0.541796 0.954985 0.247774 P\n0.247774 0.541796 0.954985 P\n0.954985 0.247774 0.541796 P\n0.044296 0.749334 0.456556 P\n0.749334 0.456556 0.044296 P\n0.456556 0.044296 0.749334 P\n0.314586 0.495604 0.119163 O\n0.119163 0.314586 0.495604 O\n0.495604 0.119163 0.314586 O\n0.741893 0.942180 0.090275 O\n0.391066 0.986718 0.185042 O\n0.566354 0.759466 0.411318 O\n0.090275 0.741893 0.942180 O\n0.411318 0.566354 0.759466 O\n0.997134 0.815436 0.620001 O\n0.759466 0.411318 0.566354 O\n0.052719 0.903406 0.264062 O\n0.815436 0.620001 0.997134 O\n0.185042 0.391066 0.986718 O\n0.942180 0.090275 0.741893 O\n0.238756 0.586608 0.447247 O\n0.986718 0.185042 0.391066 O\n0.586608 0.447247 0.238756 O\n0.903406 0.264062 0.052719 O\n0.447247 0.238756 0.586608 O\n0.620001 0.997134 0.815436 O\n0.264062 0.052719 0.903406 O\n0.512172 0.885319 0.674186 O\n0.885319 0.674186 0.512172 O\n0.674186 0.512172 0.885319 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P-Ti",
"density": 3.2603139421734952,
"density_atomic": 0.07995301273599763,
"volume": 450.26445868739034,
"volume_molar": 7.532099859557415,
"formula_full": "Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "Ti3Fe2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -297.58734515,
"energy_per_atom": -8.266315143055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.94934515,
"band_gap": 0.0548999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.684000Z",
"spacegroup": 146
},
{
"id": "mp-850281",
"created_at": "2022-09-04T14:42:40.707252Z",
"structure_string": "Li7 Co2 O6\n1.0\n5.276716 0.000000 0.000000\n-0.147927 5.590189 0.000000\n-0.015032 -2.747711 5.064677\nLi Co O\n7 2 6\ndirect\n0.909320 0.500108 0.192415 Li\n0.828500 0.977220 0.828501 Li\n0.508777 0.781748 0.018365 Li\n0.428971 0.291329 0.961606 Li\n0.136106 0.037480 0.187891 Li\n0.075724 0.586726 0.816396 Li\n0.091068 0.099974 0.616116 Li\n0.361797 0.682065 0.491751 Co\n0.654239 0.290664 0.502773 Co\n0.767753 0.056569 0.179009 O\n0.776625 0.322901 0.818968 O\n0.727611 0.645749 0.526610 O\n0.288204 0.326687 0.520999 O\n0.240104 0.654467 0.160325 O\n0.223463 0.953198 0.832925 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.9171137332731347,
"density_atomic": 0.10040360208006331,
"volume": 149.39703047744024,
"volume_molar": 5.997932977741035,
"formula_full": "Li7 Co2 O6",
"formula_reduced": "Li7(CoO3)2",
"formula_anonymous": "A2B6C7",
"energy": -84.32758333999999,
"energy_per_atom": -5.621838889333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.92958334,
"band_gap": 0.9001999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9990645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.513000Z",
"spacegroup": 1
},
{
"id": "mp-1035244",
"created_at": "2022-09-04T14:42:40.763306Z",
"structure_string": "Mg14 Cu1 C1 O16\n1.0\n8.518413 0.000000 0.000000\n0.000000 8.476638 0.000000\n0.000000 -0.000000 4.232503\nMg Cu C O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.252306 0.500000 Mg\n0.000000 0.747694 0.500000 Mg\n0.500000 0.250251 0.500000 Mg\n0.500000 0.749749 0.500000 Mg\n0.247988 -0.000000 0.500000 Mg\n0.246043 0.500000 0.500000 Mg\n0.752012 -0.000000 0.500000 Mg\n0.753957 0.500000 0.500000 Mg\n0.247104 0.251603 0.000000 Mg\n0.247104 0.748397 0.000000 Mg\n0.752896 0.251603 -0.000000 Mg\n0.752896 0.748397 -0.000000 Mg\n0.000000 -0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 C\n0.251855 -0.000000 0.000000 O\n0.250892 0.500000 -0.000000 O\n0.748145 -0.000000 -0.000000 O\n0.749108 0.500000 0.000000 O\n0.247872 0.250496 0.500000 O\n0.247872 0.749504 0.500000 O\n0.752128 0.250496 0.500000 O\n0.752128 0.749504 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254378 0.000000 O\n0.000000 0.745622 -0.000000 O\n0.500000 0.250575 -0.000000 O\n0.500000 0.749425 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Mg-O",
"density": 3.650232670068718,
"density_atomic": 0.10470571209218006,
"volume": 305.6184744899884,
"volume_molar": 5.751492100734936,
"formula_full": "Mg14 Cu1 C1 O16",
"formula_reduced": "Mg14CuCO16",
"formula_anonymous": "ABC14D16",
"energy": -197.86394716,
"energy_per_atom": -6.18324834875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.87194716,
"band_gap": 0.6273,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.6501094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.822000Z",
"spacegroup": 47
},
{
"id": "mp-3653",
"created_at": "2022-09-04T14:42:40.786720Z",
"structure_string": "Mg2 Sb4 O12\n1.0\n4.728891 0.000000 0.000000\n0.000000 4.728891 0.000000\n0.000000 0.000000 9.385383\nMg Sb O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.832338 Sb\n0.000000 0.000000 0.332338 Sb\n0.500000 0.500000 0.167662 Sb\n0.000000 0.000000 0.667662 Sb\n0.697599 0.697599 0.671429 O\n0.302401 0.302401 0.671429 O\n0.697599 0.697599 0.328571 O\n0.197599 0.802401 0.171429 O\n0.802401 0.197599 0.171429 O\n0.802401 0.197599 0.828571 O\n0.310180 0.310180 0.000000 O\n0.189820 0.810180 0.500000 O\n0.810180 0.189820 0.500000 O\n0.689820 0.689820 0.000000 O\n0.302401 0.302401 0.328571 O\n0.197599 0.802401 0.828571 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.7570065863432625,
"density_atomic": 0.08576338178036953,
"volume": 209.87978349659758,
"volume_molar": 7.021808882749088,
"formula_full": "Mg2 Sb4 O12",
"formula_reduced": "Mg(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -119.1833789,
"energy_per_atom": -6.621298827777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.9393789,
"band_gap": 1.0374999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.014000Z",
"spacegroup": 136
},
{
"id": "mp-556765",
"created_at": "2022-09-04T14:42:41.396656Z",
"structure_string": "Na2 Fe4 Mo6 O24\n1.0\n-6.973762 0.000000 0.000000\n-0.211311 -6.993796 0.000000\n2.765501 2.670789 11.283811\nNa Fe Mo O\n2 4 6 24\ndirect\n0.819734 0.397562 0.868046 Na\n0.180266 0.602438 0.131954 Na\n0.302237 0.297318 0.591104 Fe\n0.670744 0.307585 0.188619 Fe\n0.697763 0.702682 0.408896 Fe\n0.329256 0.692415 0.811381 Fe\n0.247469 0.754692 0.500026 Mo\n0.805012 0.798920 0.743333 Mo\n0.347314 0.250141 0.893002 Mo\n0.194988 0.201080 0.256667 Mo\n0.652686 0.749859 0.106998 Mo\n0.752531 0.245308 0.499974 Mo\n0.643435 0.631305 0.232427 O\n0.691923 0.005264 0.165368 O\n0.151011 0.345533 0.957153 O\n0.723948 0.399250 0.392904 O\n0.260807 0.263837 0.419706 O\n0.308077 0.994736 0.834632 O\n0.378872 0.296077 0.199342 O\n0.739193 0.736163 0.580294 O\n0.423213 0.704944 0.997815 O\n0.994776 0.738956 0.421492 O\n0.397524 0.676325 0.394747 O\n0.175462 0.945018 0.208003 O\n0.848989 0.654467 0.042847 O\n0.681229 0.997720 0.422564 O\n0.356565 0.368695 0.767573 O\n0.970343 0.321753 0.205736 O\n0.602476 0.323675 0.605253 O\n0.318771 0.002280 0.577436 O\n0.621128 0.703923 0.800658 O\n0.824538 0.054982 0.791997 O\n0.276052 0.600750 0.607096 O\n0.576787 0.295056 0.002185 O\n0.029657 0.678247 0.794264 O\n0.005224 0.261044 0.578508 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-Na-O",
"density": 3.708171770264675,
"density_atomic": 0.06541338378430611,
"volume": 550.3460900097492,
"volume_molar": 9.206282279873166,
"formula_full": "Na2 Fe4 Mo6 O24",
"formula_reduced": "NaFe2(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -290.14262404,
"energy_per_atom": -8.059517334444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.41862404,
"band_gap": 0.8429,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9998895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.623000Z",
"spacegroup": 2
},
{
"id": "mp-3529",
"created_at": "2022-09-04T14:42:51.604396Z",
"structure_string": "K12 V4 S16\n1.0\n9.220061 0.000000 0.000000\n0.000000 9.319875 0.000000\n0.000000 0.000000 10.739883\nK V S\n12 4 16\ndirect\n0.053990 0.208219 0.045825 K\n0.136543 0.419267 0.750000 K\n0.363457 0.919267 0.250000 K\n0.636543 0.080733 0.750000 K\n0.863457 0.580733 0.250000 K\n0.946010 0.791781 0.545825 K\n0.553990 0.291781 0.454175 K\n0.446010 0.708219 0.954175 K\n0.553990 0.291781 0.045825 K\n0.053990 0.208219 0.454175 K\n0.446010 0.708219 0.545825 K\n0.946010 0.791781 0.954175 K\n0.783546 0.013815 0.250000 V\n0.716454 0.513815 0.750000 V\n0.283546 0.486185 0.250000 V\n0.216454 0.986185 0.750000 V\n0.331266 0.050781 0.916069 S\n0.196897 0.754536 0.750000 S\n0.303103 0.254536 0.250000 S\n0.696897 0.745464 0.750000 S\n0.803103 0.245464 0.250000 S\n0.001025 0.080066 0.750000 S\n0.498975 0.580066 0.250000 S\n0.501025 0.419934 0.750000 S\n0.998975 0.919934 0.250000 S\n0.668734 0.949219 0.416069 S\n0.831266 0.449219 0.583931 S\n0.168734 0.550781 0.083931 S\n0.668734 0.949219 0.083931 S\n0.331266 0.050781 0.583931 S\n0.168734 0.550781 0.416069 S\n0.831266 0.449219 0.916069 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"V",
"S"
],
"chemical_system": "K-S-V",
"density": 2.133954136914671,
"density_atomic": 0.03467420769311326,
"volume": 922.8761701844339,
"volume_molar": 17.367781877813673,
"formula_full": "K12 V4 S16",
"formula_reduced": "K3VS4",
"formula_anonymous": "AB3C4",
"energy": -161.4060305,
"energy_per_atom": -5.043938453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.3580305,
"band_gap": 1.46,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.551000Z",
"spacegroup": 62
}
]
}