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=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=35",
"results": [
{
"id": "mp-559474",
"created_at": "2022-09-04T14:39:18.918618Z",
"structure_string": "La20 Ti8 Cu4 S20 O28\n1.0\n3.967484 0.000000 0.000000\n0.000000 18.249292 0.000000\n0.000000 0.000000 19.539652\nLa Ti Cu S O\n20 8 4 20 28\ndirect\n0.750000 0.377601 0.512960 La\n0.750000 0.998683 0.606617 La\n0.750000 0.696526 0.958351 La\n0.250000 0.969709 0.181363 La\n0.750000 0.803474 0.458351 La\n0.750000 0.469709 0.318637 La\n0.250000 0.530291 0.681363 La\n0.250000 0.001317 0.393383 La\n0.750000 0.122399 0.012960 La\n0.250000 0.710911 0.304852 La\n0.750000 0.289089 0.695148 La\n0.250000 0.789089 0.804852 La\n0.250000 0.303474 0.041649 La\n0.750000 0.501317 0.106617 La\n0.750000 0.210911 0.195148 La\n0.250000 0.196526 0.541649 La\n0.750000 0.030291 0.818637 La\n0.250000 0.622399 0.487040 La\n0.250000 0.877601 0.987040 La\n0.250000 0.498683 0.893383 La\n0.250000 0.113094 0.697163 Ti\n0.250000 0.172825 0.878365 Ti\n0.750000 0.886906 0.302837 Ti\n0.750000 0.672825 0.621635 Ti\n0.250000 0.386906 0.197163 Ti\n0.250000 0.327175 0.378365 Ti\n0.750000 0.827175 0.121635 Ti\n0.750000 0.613094 0.802837 Ti\n0.250000 0.646384 0.141274 Cu\n0.250000 0.853616 0.641274 Cu\n0.750000 0.353616 0.858726 Cu\n0.750000 0.146384 0.358726 Cu\n0.250000 0.905265 0.531204 S\n0.250000 0.208855 0.327154 S\n0.250000 0.467092 0.432417 S\n0.250000 0.594735 0.031204 S\n0.250000 0.546404 0.219541 S\n0.250000 0.381105 0.630241 S\n0.750000 0.967092 0.067583 S\n0.750000 0.094735 0.468796 S\n0.750000 0.618895 0.369759 S\n0.750000 0.708855 0.172846 S\n0.750000 0.791145 0.672846 S\n0.250000 0.953596 0.719541 S\n0.750000 0.405265 0.968796 S\n0.250000 0.118895 0.130241 S\n0.250000 0.291145 0.827154 S\n0.750000 0.453596 0.780459 S\n0.750000 0.881105 0.869759 S\n0.750000 0.532908 0.567583 S\n0.250000 0.032908 0.932417 S\n0.750000 0.046404 0.280459 S\n0.250000 0.392372 0.295644 O\n0.250000 0.076193 0.605780 O\n0.250000 0.745625 0.425353 O\n0.750000 0.806150 0.027867 O\n0.250000 0.423807 0.105780 O\n0.750000 0.923807 0.394220 O\n0.750000 0.607628 0.704356 O\n0.750000 0.693850 0.527867 O\n0.250000 0.107628 0.795644 O\n0.250000 0.193850 0.972133 O\n0.750000 0.709821 0.824345 O\n0.250000 0.842524 0.119439 O\n0.250000 0.596042 0.799624 O\n0.750000 0.576193 0.894220 O\n0.750000 0.892372 0.204356 O\n0.250000 0.290179 0.175655 O\n0.250000 0.306150 0.472133 O\n0.750000 0.342524 0.380561 O\n0.750000 0.245625 0.074647 O\n0.250000 0.903958 0.299624 O\n0.750000 0.403958 0.200376 O\n0.750000 0.157476 0.880561 O\n0.750000 0.096042 0.700376 O\n0.750000 0.254375 0.574647 O\n0.250000 0.754375 0.925353 O\n0.250000 0.209821 0.675655 O\n0.250000 0.657476 0.619439 O\n0.750000 0.790179 0.324345 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"La",
"Ti",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-La-O-S-Ti",
"density": 5.2871164335557586,
"density_atomic": 0.05654731104694453,
"volume": 1414.7445478633897,
"volume_molar": 10.649738508344864,
"formula_full": "La20 Ti8 Cu4 S20 O28",
"formula_reduced": "La5Ti2CuS5O7",
"formula_anonymous": "AB2C5D5E7",
"energy": -645.8608137800001,
"energy_per_atom": -8.07326017225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.56481378,
"band_gap": 1.2107,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0760447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.213000Z",
"spacegroup": 62
},
{
"id": "mp-1180600",
"created_at": "2022-09-04T14:39:19.007041Z",
"structure_string": "Li4 Mg4 Al12 H48\n1.0\n6.967593 0.000000 -4.861779\n0.000000 8.839742 0.000000\n0.007079 0.000000 14.552409\nLi Mg Al H\n4 4 12 48\ndirect\n0.128768 0.029046 0.881898 Li\n0.871232 0.529046 0.618102 Li\n0.871232 0.970954 0.118102 Li\n0.128768 0.470954 0.381898 Li\n0.632792 0.969988 0.384856 Mg\n0.367208 0.469988 0.115144 Mg\n0.367208 0.030012 0.615144 Mg\n0.632792 0.530012 0.884856 Mg\n0.761128 0.873329 0.650997 Al\n0.238872 0.373329 0.849003 Al\n0.238872 0.126671 0.349003 Al\n0.761128 0.626671 0.150997 Al\n0.474775 0.620997 0.359484 Al\n0.525225 0.120997 0.140516 Al\n0.525225 0.379003 0.640516 Al\n0.474775 0.879003 0.859484 Al\n0.960891 0.249765 0.998006 Al\n0.039109 0.749765 0.501994 Al\n0.039109 0.750235 0.001994 Al\n0.960891 0.250235 0.498006 Al\n0.605140 0.927691 0.676667 H\n0.394860 0.427691 0.823333 H\n0.394860 0.072309 0.323333 H\n0.605140 0.572309 0.176667 H\n0.650848 0.907520 0.516495 H\n0.349152 0.407520 0.983505 H\n0.349152 0.092480 0.483505 H\n0.650848 0.592480 0.016495 H\n0.786572 0.693681 0.670112 H\n0.213428 0.193681 0.829888 H\n0.213428 0.306319 0.329888 H\n0.786572 0.806319 0.170112 H\n0.949052 0.977179 0.719965 H\n0.050948 0.477179 0.780035 H\n0.050948 0.022821 0.280035 H\n0.949052 0.522821 0.219965 H\n0.487546 0.788545 0.314990 H\n0.512454 0.288545 0.185010 H\n0.512454 0.211455 0.685010 H\n0.487546 0.711455 0.814990 H\n0.690856 0.567630 0.454449 H\n0.309144 0.067630 0.045551 H\n0.309144 0.432370 0.545551 H\n0.690856 0.932370 0.954449 H\n0.384990 0.512585 0.248786 H\n0.615010 0.012585 0.251214 H\n0.615010 0.487415 0.751214 H\n0.384990 0.987415 0.748786 H\n0.329781 0.621624 0.396674 H\n0.670219 0.121624 0.103326 H\n0.670219 0.378376 0.603326 H\n0.329781 0.878376 0.896674 H\n0.954089 0.186021 0.892281 H\n0.045911 0.686021 0.607719 H\n0.045911 0.813979 0.107719 H\n0.954089 0.313979 0.392281 H\n0.762021 0.343332 0.954107 H\n0.237979 0.843332 0.545893 H\n0.237979 0.656668 0.045893 H\n0.762021 0.156668 0.454107 H\n0.129789 0.377577 0.064206 H\n0.870211 0.877577 0.435794 H\n0.870211 0.622423 0.935794 H\n0.129789 0.122423 0.564206 H\n0.993350 0.128275 0.089405 H\n0.006650 0.628275 0.410595 H\n0.006650 0.871725 0.910595 H\n0.993350 0.371725 0.589405 H\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Al",
"H"
],
"chemical_system": "Al-H-Li-Mg",
"density": 0.9207172761971283,
"density_atomic": 0.07584103816610502,
"volume": 896.6121989399488,
"volume_molar": 7.940477748749257,
"formula_full": "Li4 Mg4 Al12 H48",
"formula_reduced": "LiMg(AlH4)3",
"formula_anonymous": "ABC3D12",
"energy": -234.95831679000003,
"energy_per_atom": -3.455269364558824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.36631679,
"band_gap": 5.0326,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.544000Z",
"spacegroup": 14
},
{
"id": "mp-16366",
"created_at": "2022-09-04T14:39:19.185934Z",
"structure_string": "Cu2 Se1\n1.0\n0.000000 2.901009 2.901009\n2.901009 0.000000 2.901009\n2.901009 2.901009 0.000000\nCu Se\n2 1\ndirect\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 7.007267673916308,
"density_atomic": 0.06143898475613648,
"volume": 48.82893185666389,
"volume_molar": 9.801823360042604,
"formula_full": "Cu2 Se1",
"formula_reduced": "Cu2Se",
"formula_anonymous": "AB2",
"energy": -12.099966940000002,
"energy_per_atom": -4.033322313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.62796694,
"band_gap": 0.0889000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.515000Z",
"spacegroup": 225
},
{
"id": "mp-1210183",
"created_at": "2022-09-04T14:39:19.275228Z",
"structure_string": "Pr4 Sn6 Pb6 S24\n1.0\n-4.004155 0.000000 0.000000\n0.000000 0.000000 -11.751656\n0.000000 -20.620694 0.000000\nPr Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.651753 0.412384 Pr\n0.500000 0.151753 0.587616 Pr\n0.500000 0.824302 0.894801 Pr\n0.500000 0.324302 0.105199 Pr\n0.000000 0.001227 0.749905 Sn\n0.000000 0.501227 0.250095 Sn\n0.000000 0.517973 0.911247 Sn\n0.000000 0.017973 0.088753 Sn\n0.000000 0.994883 0.423455 Sn\n0.000000 0.494883 0.576545 Sn\n0.500000 0.403583 0.743056 Pb\n0.500000 0.903583 0.256944 Pb\n0.500000 0.197461 0.912436 Pb\n0.500000 0.697461 0.087564 Pb\n0.500000 0.769812 0.623266 Pb\n0.500000 0.269812 0.376734 Pb\n0.000000 0.997814 0.874552 S\n0.000000 0.497814 0.125448 S\n0.000000 0.980320 0.627433 S\n0.000000 0.480320 0.372567 S\n0.000000 0.683874 0.513977 S\n0.000000 0.183874 0.486023 S\n0.500000 0.644349 0.256892 S\n0.500000 0.144349 0.743108 S\n0.500000 0.851370 0.755704 S\n0.500000 0.351370 0.244296 S\n0.500000 0.596951 0.840557 S\n0.500000 0.096951 0.159443 S\n0.500000 0.441064 0.980876 S\n0.500000 0.941064 0.019124 S\n0.500000 0.934736 0.487329 S\n0.500000 0.434737 0.512671 S\n0.000000 0.337945 0.842634 S\n0.000000 0.837945 0.157366 S\n0.000000 0.708471 0.972037 S\n0.000000 0.208471 0.027963 S\n0.000000 0.809335 0.356929 S\n0.000000 0.309335 0.643071 S\n0.000000 0.602077 0.677999 S\n0.000000 0.102077 0.322001 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Pr",
"Sn",
"Pb",
"S"
],
"chemical_system": "Pb-Pr-S-Sn",
"density": 5.627993716203041,
"density_atomic": 0.0412236804567597,
"volume": 970.3160794184004,
"volume_molar": 14.608450029872365,
"formula_full": "Pr4 Sn6 Pb6 S24",
"formula_reduced": "Pr2Sn3(PbS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -210.20802164,
"energy_per_atom": -5.255200541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.13602164,
"band_gap": 0.5504000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.518000Z",
"spacegroup": 26
},
{
"id": "mp-1227395",
"created_at": "2022-09-04T14:39:19.313258Z",
"structure_string": "Ca1 Tm2 Te4\n1.0\n4.370485 0.000000 0.000000\n0.000000 7.458082 0.000000\n0.000000 2.367030 7.360288\nCa Tm Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.761248 0.241762 Te\n0.000000 0.254428 0.235324 Te\n0.500000 0.238752 0.758238 Te\n0.000000 0.745572 0.764676 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Tm",
"Te"
],
"chemical_system": "Ca-Te-Tm",
"density": 6.1486512090067516,
"density_atomic": 0.029177390228358503,
"volume": 239.91179283733405,
"volume_molar": 20.63975123500551,
"formula_full": "Ca1 Tm2 Te4",
"formula_reduced": "Ca(TmTe2)2",
"formula_anonymous": "AB2C4",
"energy": -35.308241030000005,
"energy_per_atom": -5.044034432857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.62024103,
"band_gap": 0.6200000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.134000Z",
"spacegroup": 10
},
{
"id": "mp-753786",
"created_at": "2022-09-04T14:39:19.887964Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n6.691332 0.000000 0.000000\n0.000000 5.127179 0.000000\n0.000000 0.067717 10.508168\nLi Co P O\n2 4 4 16\ndirect\n0.231268 0.253611 0.660735 Li\n0.768732 0.253611 0.160735 Li\n0.467095 0.255886 0.910444 Co\n0.954688 0.751913 0.591291 Co\n0.532905 0.255886 0.410444 Co\n0.045312 0.751913 0.091291 Co\n0.230222 0.752008 0.827706 P\n0.729082 0.250896 0.675213 P\n0.769778 0.752008 0.327706 P\n0.270918 0.250896 0.175213 P\n0.045337 0.804438 0.915940 O\n0.415050 0.886249 0.880251 O\n0.705842 0.337112 0.813339 O\n0.260171 0.454245 0.815595 O\n0.760555 0.950150 0.667536 O\n0.180559 0.863469 0.690448 O\n0.922193 0.383753 0.616264 O\n0.538677 0.314606 0.595231 O\n0.954663 0.804438 0.415940 O\n0.584950 0.886249 0.380251 O\n0.294158 0.337112 0.313339 O\n0.739829 0.454245 0.315595 O\n0.239445 0.950150 0.167536 O\n0.819441 0.863469 0.190448 O\n0.077807 0.383753 0.116264 O\n0.461323 0.314606 0.095231 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.899525438985834,
"density_atomic": 0.07211992761295738,
"volume": 360.51062252215473,
"volume_molar": 8.350175824244777,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -190.67171772,
"energy_per_atom": -7.3335276046153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.12771772,
"band_gap": 0.3112,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.558000Z",
"spacegroup": 7
},
{
"id": "mp-770560",
"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Na-O-S",
"density": 2.62440358626283,
"density_atomic": 0.08020349033335449,
"volume": 673.2874065150609,
"volume_molar": 7.508576914757477,
"formula_full": "Na8 Cr4 C8 S2 O32",
"formula_reduced": "Na4Cr2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -400.77174961,
"energy_per_atom": -7.421699066851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.79174961,
"band_gap": 1.3371,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.994461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.443000Z",
"spacegroup": 70
},
{
"id": "mp-1110874",
"created_at": "2022-09-04T14:39:19.406975Z",
"structure_string": "K2 In1 Ag1 Cl6\n1.0\n0.000000 5.248430 5.248430\n5.248430 0.000000 5.248430\n5.248430 5.248430 0.000000\nK In Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.757364 0.242636 0.242636 Cl\n0.242636 0.242636 0.757364 Cl\n0.242636 0.757364 0.757364 Cl\n0.242636 0.757364 0.242636 Cl\n0.757364 0.242636 0.757364 Cl\n0.757364 0.757364 0.242636 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-In-K",
"density": 2.949555453396399,
"density_atomic": 0.03458452192036524,
"volume": 289.1466888866102,
"volume_molar": 17.41282060763094,
"formula_full": "K2 In1 Ag1 Cl6",
"formula_reduced": "K2InAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.69637324,
"energy_per_atom": -3.569637324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.01237324,
"band_gap": 1.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.189000Z",
"spacegroup": 225
},
{
"id": "mp-1104125",
"created_at": "2022-09-04T14:39:19.452755Z",
"structure_string": "Y4 Cd2 Se8\n1.0\n0.000000 5.916320 5.916320\n5.916320 0.000000 5.916320\n5.916320 5.916320 0.000000\nY Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.854417 0.381861 0.381861 Se\n0.381861 0.854417 0.381861 Se\n0.381861 0.381861 0.854417 Se\n0.381861 0.381861 0.381861 Se\n0.395583 0.868139 0.868139 Se\n0.868139 0.395583 0.868139 Se\n0.868139 0.868139 0.395583 Se\n0.868139 0.868139 0.868139 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Se"
],
"chemical_system": "Cd-Se-Y",
"density": 4.859724906303604,
"density_atomic": 0.03380205251952687,
"volume": 414.1760324143759,
"volume_molar": 17.81590261869782,
"formula_full": "Y4 Cd2 Se8",
"formula_reduced": "Y2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -80.71281295,
"energy_per_atom": -5.765200925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.93681295,
"band_gap": 0.6103999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.599000Z",
"spacegroup": 227
},
{
"id": "mp-1113607",
"created_at": "2022-09-04T14:39:19.495002Z",
"structure_string": "Cs1 Rb2 In1 Cl6\n1.0\n0.000000 5.780592 5.780592\n5.780592 0.000000 5.780592\n5.780592 5.780592 0.000000\nCs Rb In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.779969 0.220031 0.220031 Cl\n0.220031 0.220031 0.779969 Cl\n0.220031 0.779969 0.779969 Cl\n0.220031 0.779969 0.220031 Cl\n0.779969 0.220031 0.779969 Cl\n0.779969 0.779969 0.220031 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"In",
"Cl"
],
"chemical_system": "Cl-Cs-In-Rb",
"density": 2.713881885259433,
"density_atomic": 0.02588529100877573,
"volume": 386.3197827913065,
"volume_molar": 23.264721103418733,
"formula_full": "Cs1 Rb2 In1 Cl6",
"formula_reduced": "CsRb2InCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.27910092,
"energy_per_atom": -3.6279100919999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.59510092,
"band_gap": 3.5527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.483000Z",
"spacegroup": 225
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 Ag\n0.154920 0.000000 0.000000 Ag\n0.000000 0.000000 0.845080 Ag\n0.000000 0.845080 0.000000 Ag\n0.000000 0.000000 0.154920 Ag\n0.845080 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.148147 0.335170 0.000000 H\n0.335170 0.000000 0.851853 H\n0.000000 0.148147 0.664830 H\n0.148147 0.000000 0.664830 H\n0.335170 0.148147 0.000000 H\n0.000000 0.335170 0.851853 H\n0.148147 0.664830 0.000000 H\n0.335170 0.000000 0.148147 H\n0.000000 0.851853 0.335170 H\n0.148147 0.000000 0.335170 H\n0.335170 0.851853 0.000000 H\n0.000000 0.664830 0.148147 H\n0.851853 0.335170 0.000000 H\n0.664830 0.000000 0.148147 H\n0.000000 0.148147 0.335170 H\n0.851853 0.000000 0.335170 H\n0.664830 0.148147 0.000000 H\n0.000000 0.335170 0.148147 H\n0.851853 0.664830 0.000000 H\n0.664830 0.000000 0.851853 H\n0.000000 0.851853 0.664830 H\n0.851853 0.000000 0.664830 H\n0.664830 0.851853 0.000000 H\n0.000000 0.664830 0.851853 H\n0.367177 0.166523 0.833477 H\n0.166523 0.166523 0.632823 H\n0.166523 0.367177 0.833477 H\n0.367177 0.833477 0.166523 H\n0.166523 0.833477 0.367177 H\n0.166523 0.632823 0.166523 H\n0.632823 0.166523 0.166523 H\n0.833477 0.166523 0.367177 H\n0.833477 0.367177 0.166523 H\n0.632823 0.833477 0.833477 H\n0.833477 0.833477 0.632823 H\n0.833477 0.632823 0.833477 H\n0.632823 0.833477 0.166523 H\n0.833477 0.833477 0.367177 H\n0.833477 0.632823 0.166523 H\n0.632823 0.166523 0.833477 H\n0.833477 0.166523 0.632823 H\n0.833477 0.367177 0.833477 H\n0.367177 0.833477 0.833477 H\n0.166523 0.833477 0.632823 H\n0.166523 0.632823 0.833477 H\n0.367177 0.166523 0.166523 H\n0.166523 0.166523 0.367177 H\n0.166523 0.367177 0.166523 H\n0.500000 0.500000 0.776189 Pb\n0.500000 0.223811 0.500000 Pb\n0.223811 0.500000 0.500000 Pb\n0.500000 0.500000 0.223811 Pb\n0.500000 0.776189 0.500000 Pb\n0.776189 0.500000 0.500000 Pb\n0.303835 0.303835 0.696165 Pb\n0.303835 0.696165 0.303835 Pb\n0.696165 0.303835 0.303835 Pb\n0.696165 0.696165 0.696165 Pb\n0.696165 0.696165 0.303835 Pb\n0.696165 0.303835 0.696165 Pb\n0.303835 0.696165 0.696165 Pb\n0.303835 0.303835 0.303835 Pb\n0.000000 0.500000 0.724833 Pb\n0.500000 0.275167 0.000000 Pb\n0.275167 0.000000 0.500000 Pb\n0.000000 0.275167 0.500000 Pb\n0.500000 0.000000 0.724833 Pb\n0.275167 0.500000 0.000000 Pb\n0.000000 0.500000 0.275167 Pb\n0.500000 0.724833 0.000000 Pb\n0.000000 0.724833 0.500000 Pb\n0.500000 0.000000 0.275167 Pb\n0.724833 0.000000 0.500000 Pb\n0.724833 0.500000 0.000000 Pb\n0.120827 0.120827 0.879173 Cl\n0.120827 0.879173 0.120827 Cl\n0.879173 0.120827 0.120827 Cl\n0.879173 0.879173 0.879173 Cl\n0.879173 0.879173 0.120827 Cl\n0.879173 0.120827 0.879173 Cl\n0.120827 0.879173 0.879173 Cl\n0.120827 0.120827 0.120827 Cl\n0.121266 0.385689 0.614311 Cl\n0.385689 0.385689 0.878734 Cl\n0.385689 0.121266 0.614311 Cl\n0.121266 0.614311 0.385689 Cl\n0.385689 0.614311 0.121266 Cl\n0.385689 0.878734 0.385689 Cl\n0.878734 0.385689 0.385689 Cl\n0.614311 0.385689 0.121266 Cl\n0.614311 0.121266 0.385689 Cl\n0.878734 0.614311 0.614311 Cl\n0.614311 0.614311 0.878734 Cl\n0.614311 0.878734 0.614311 Cl\n0.878734 0.614311 0.385689 Cl\n0.614311 0.614311 0.121266 Cl\n0.614311 0.878734 0.385689 Cl\n0.878734 0.385689 0.614311 Cl\n0.614311 0.385689 0.878734 Cl\n0.614311 0.121266 0.614311 Cl\n0.121266 0.614311 0.614311 Cl\n0.385689 0.614311 0.878734 Cl\n0.385689 0.878734 0.614311 Cl\n0.121266 0.385689 0.385689 Cl\n0.385689 0.385689 0.121266 Cl\n0.385689 0.121266 0.385689 Cl\n0.000000 0.332271 0.000000 Cl\n0.332271 0.000000 0.000000 Cl\n0.000000 0.000000 0.667729 Cl\n0.000000 0.667729 0.000000 Cl\n0.000000 0.000000 0.332271 Cl\n0.667729 0.000000 0.000000 Cl\n0.132789 0.500000 0.867211 Cl\n0.500000 0.132789 0.867211 Cl\n0.132789 0.132789 0.500000 Cl\n0.132789 0.500000 0.132789 Cl\n0.500000 0.867211 0.132789 Cl\n0.132789 0.867211 0.500000 Cl\n0.867211 0.500000 0.132789 Cl\n0.500000 0.132789 0.132789 Cl\n0.867211 0.132789 0.500000 Cl\n0.867211 0.500000 0.867211 Cl\n0.500000 0.867211 0.867211 Cl\n0.867211 0.867211 0.500000 Cl\n0.331710 0.500000 0.668290 Cl\n0.500000 0.331710 0.668290 Cl\n0.331710 0.331710 0.500000 Cl\n0.331710 0.500000 0.331710 Cl\n0.500000 0.668290 0.331710 Cl\n0.331710 0.668290 0.500000 Cl\n0.668290 0.500000 0.331710 Cl\n0.500000 0.331710 0.331710 Cl\n0.668290 0.331710 0.500000 Cl\n0.668290 0.500000 0.668290 Cl\n0.500000 0.668290 0.668290 Cl\n0.668290 0.668290 0.500000 Cl\n0.211769 0.330797 0.000000 O\n0.330797 0.000000 0.788231 O\n0.000000 0.211769 0.669203 O\n0.211769 0.000000 0.669203 O\n0.330797 0.211769 0.000000 O\n0.000000 0.330797 0.788231 O\n0.211769 0.669203 0.000000 O\n0.330797 0.000000 0.211769 O\n0.000000 0.788231 0.330797 O\n0.211769 0.000000 0.330797 O\n0.330797 0.788231 0.000000 O\n0.000000 0.669203 0.211769 O\n0.788231 0.330797 0.000000 O\n0.669203 0.000000 0.211769 O\n0.000000 0.211769 0.330797 O\n0.788231 0.000000 0.330797 O\n0.669203 0.211769 0.000000 O\n0.000000 0.330797 0.211769 O\n0.788231 0.669203 0.000000 O\n0.669203 0.000000 0.788231 O\n0.000000 0.788231 0.669203 O\n0.788231 0.000000 0.669203 O\n0.669203 0.788231 0.000000 O\n0.000000 0.669203 0.788231 O\n0.309608 0.186196 0.813804 O\n0.186196 0.186196 0.690392 O\n0.186196 0.309608 0.813804 O\n0.309608 0.813804 0.186196 O\n0.186196 0.813804 0.309608 O\n0.186196 0.690392 0.186196 O\n0.690392 0.186196 0.186196 O\n0.813804 0.186196 0.309608 O\n0.813804 0.309608 0.186196 O\n0.690392 0.813804 0.813804 O\n0.813804 0.813804 0.690392 O\n0.813804 0.690392 0.813804 O\n0.690392 0.813804 0.186196 O\n0.813804 0.813804 0.309608 O\n0.813804 0.690392 0.186196 O\n0.690392 0.186196 0.813804 O\n0.813804 0.186196 0.690392 O\n0.813804 0.309608 0.813804 O\n0.309608 0.813804 0.813804 O\n0.186196 0.813804 0.690392 O\n0.186196 0.690392 0.813804 O\n0.309608 0.186196 0.186196 O\n0.186196 0.186196 0.309608 O\n0.186196 0.309608 0.186196 O\n",
"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-772925",
"created_at": "2022-09-04T14:39:25.190957Z",
"structure_string": "Li8 Ti10 O24\n1.0\n5.288158 0.000000 0.000000\n1.832920 9.354051 0.000000\n2.057781 2.535116 9.379717\nLi Ti O\n8 10 24\ndirect\n0.132125 0.408060 0.404374 Li\n0.338455 0.576808 0.110930 Li\n0.273272 0.907074 0.022621 Li\n0.310334 0.769983 0.555790 Li\n0.689666 0.230017 0.444210 Li\n0.726728 0.092926 0.977379 Li\n0.661545 0.423192 0.889070 Li\n0.867875 0.591940 0.595626 Li\n0.273124 0.099414 0.275403 Ti\n0.176821 0.099182 0.674995 Ti\n0.188259 0.259028 0.932125 Ti\n0.137048 0.594236 0.850612 Ti\n0.433059 0.412336 0.646008 Ti\n0.566941 0.587664 0.353992 Ti\n0.862952 0.405764 0.149388 Ti\n0.811741 0.740972 0.067875 Ti\n0.823179 0.900818 0.325005 Ti\n0.726876 0.900586 0.724597 Ti\n0.046681 0.263045 0.303118 O\n0.235921 0.422775 0.010869 O\n0.343400 0.102405 0.087990 O\n0.104177 0.101743 0.861548 O\n0.058584 0.425700 0.778540 O\n0.120165 0.930420 0.377743 O\n0.322454 0.261832 0.567568 O\n0.262461 0.566973 0.485938 O\n0.584650 0.068924 0.342798 O\n0.161116 0.727342 0.951914 O\n0.542761 0.425260 0.270943 O\n0.474011 0.728834 0.186139 O\n0.525989 0.271166 0.813861 O\n0.457239 0.574740 0.729057 O\n0.838884 0.272658 0.048086 O\n0.415350 0.931076 0.657202 O\n0.737539 0.433027 0.514062 O\n0.677546 0.738168 0.432432 O\n0.879835 0.069580 0.622257 O\n0.941416 0.574300 0.221460 O\n0.895823 0.898257 0.138452 O\n0.656600 0.897595 0.912010 O\n0.764079 0.577225 0.989131 O\n0.953319 0.736955 0.696882 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.2861299803419572,
"density_atomic": 0.09052226229838933,
"volume": 463.9742637181893,
"volume_molar": 6.652662678876898,
"formula_full": "Li8 Ti10 O24",
"formula_reduced": "Li4Ti5O12",
"formula_anonymous": "A4B5C12",
"energy": -346.67216201,
"energy_per_atom": -8.25409909547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.18416201,
"band_gap": 3.0153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.428000Z",
"spacegroup": 2
}
]
}