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=energy_above_hull&page=10384",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10382",
"results": [
{
"id": "mp-759853",
"created_at": "2022-09-04T14:39:41.711682Z",
"structure_string": "Li6 Co4 Si6 O20\n1.0\n-2.675844 4.680185 0.167668\n-5.359227 -0.003715 0.126787\n-1.100851 0.788381 16.892433\nLi Co Si O\n6 4 6 20\ndirect\n0.674728 0.826675 0.946066 Li\n0.562448 0.822210 0.264758 Li\n0.822901 0.645528 0.444979 Li\n0.177191 0.353126 0.555130 Li\n0.437399 0.177777 0.735351 Li\n0.325510 0.174362 0.054073 Li\n0.176290 0.009210 0.411922 Co\n0.994731 0.816127 0.085743 Co\n0.004828 0.184160 0.914336 Co\n0.823624 0.990182 0.588096 Co\n0.136570 0.868179 0.750586 Si\n0.473256 0.677282 0.597876 Si\n0.668348 0.478952 0.099604 Si\n0.331450 0.521117 0.900319 Si\n0.526635 0.322280 0.402205 Si\n0.863289 0.131013 0.249250 Si\n0.858488 0.937612 0.704737 O\n0.888151 0.881272 0.196766 O\n0.775854 0.657160 0.561653 O\n0.659242 0.779876 0.065018 O\n0.399031 0.830048 0.683832 O\n0.207174 0.903844 0.542915 O\n0.060937 0.800270 0.945528 O\n0.520834 0.632378 0.391998 O\n0.634765 0.510840 0.910965 O\n0.733645 0.443143 0.195831 O\n0.266435 0.557156 0.804311 O\n0.366119 0.489536 0.088730 O\n0.479004 0.367284 0.607877 O\n0.939428 0.200214 0.054312 O\n0.792584 0.096299 0.457122 O\n0.600871 0.169814 0.316101 O\n0.340783 0.220987 0.934864 O\n0.224359 0.342232 0.438326 O\n0.111810 0.119087 0.803441 O\n0.141264 0.062788 0.295381 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.008177681590567,
"density_atomic": 0.08515228064801669,
"volume": 422.77200006901387,
"volume_molar": 7.072201371673143,
"formula_full": "Li6 Co4 Si6 O20",
"formula_reduced": "Li3Co2Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -262.26537452,
"energy_per_atom": -7.285149292222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.97337452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.617000Z",
"spacegroup": 2
},
{
"id": "mp-1176367",
"created_at": "2022-09-04T14:39:41.761557Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.739756 0.000000 0.000000\n-0.109202 8.807782 0.000000\n-0.038372 -0.209785 10.201560\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.245235 0.917002 0.878391 Na\n0.245117 0.915244 0.378700 Na\n0.997809 0.745815 0.123198 Na\n0.501679 0.745273 0.121889 Na\n0.501799 0.251252 0.875492 Na\n0.501977 0.253341 0.375391 Na\n0.031190 0.725656 0.613547 Li\n0.466909 0.726837 0.613405 Li\n0.972546 0.271837 0.889176 Li\n0.976861 0.272745 0.386561 Li\n0.770664 0.085369 0.628968 Li\n0.767901 0.096043 0.125985 Li\n0.748911 0.639796 0.880474 Mn\n0.749506 0.640260 0.394959 Mn\n0.242666 0.350772 0.615166 Mn\n0.243469 0.359207 0.109841 Mn\n0.243240 0.587450 0.848218 P\n0.243993 0.583333 0.360925 P\n0.752654 0.408037 0.648002 P\n0.751919 0.406431 0.145157 P\n0.760460 0.956456 0.864511 C\n0.760869 0.955520 0.365997 C\n0.249708 0.046561 0.631326 C\n0.247526 0.060851 0.134095 C\n0.251034 0.898430 0.638102 O\n0.253430 0.914622 0.145370 O\n0.754918 0.921012 0.988099 O\n0.754646 0.920571 0.488461 O\n0.747013 0.851544 0.773114 O\n0.749615 0.847027 0.275750 O\n0.064537 0.683317 0.894628 O\n0.433174 0.672991 0.895976 O\n0.065947 0.680765 0.409323 O\n0.433073 0.670155 0.412219 O\n0.244109 0.579885 0.693799 O\n0.753408 0.575495 0.598927 O\n0.246398 0.575762 0.207919 O\n0.748203 0.566744 0.085293 O\n0.232160 0.422149 0.899449 O\n0.774800 0.417203 0.800480 O\n0.231746 0.418794 0.411342 O\n0.774911 0.424644 0.297651 O\n0.559931 0.319233 0.610960 O\n0.924108 0.311650 0.589293 O\n0.561517 0.311838 0.112882 O\n0.924890 0.308604 0.089956 O\n0.245175 0.130980 0.737362 O\n0.238932 0.148762 0.237886 O\n0.251600 0.112627 0.518967 O\n0.249479 0.121234 0.018948 O\n0.778941 0.097553 0.829888 O\n0.777697 0.095323 0.328586 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.794832858473336,
"density_atomic": 0.08586694752441908,
"volume": 605.588081318625,
"volume_molar": 7.01333974669055,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.23813429,
"energy_per_atom": -7.254579505576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.33013429,
"band_gap": 3.4426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.731000Z",
"spacegroup": 1
},
{
"id": "mp-1047188",
"created_at": "2022-09-04T14:39:42.258775Z",
"structure_string": "Mg2 Sn1 W1 O6\n1.0\n5.241687 0.000000 0.000000\n2.182990 5.272226 0.000000\n2.257863 0.849559 5.181916\nMg Sn W O\n2 1 1 6\ndirect\n0.732816 0.943727 0.668284 Mg\n0.259093 0.351507 0.033384 Mg\n0.519041 0.530395 0.435856 Sn\n0.999777 0.941545 0.056747 W\n0.958436 0.161094 0.298045 O\n0.014776 0.696905 0.863638 O\n0.288351 0.089928 0.817984 O\n0.696222 0.165442 0.929066 O\n0.321770 0.632628 0.148377 O\n0.729384 0.802790 0.383795 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"W",
"O"
],
"chemical_system": "Mg-O-Sn-W",
"density": 5.1850515342208885,
"density_atomic": 0.069830399828165,
"volume": 143.20410630051492,
"volume_molar": 8.623952855517038,
"formula_full": "Mg2 Sn1 W1 O6",
"formula_reduced": "Mg2SnWO6",
"formula_anonymous": "ABC2D6",
"energy": -73.37666573,
"energy_per_atom": -7.337666573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.81666573,
"band_gap": 2.3789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.516000Z",
"spacegroup": 1
},
{
"id": "mp-1104492",
"created_at": "2022-09-04T14:39:42.507393Z",
"structure_string": "Fe2 S2 O8 F2\n1.0\n0.733264 -4.813707 1.705719\n4.855294 -0.079143 -1.858580\n4.864144 -0.036679 5.575809\nFe S O F\n2 2 8 2\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.618625 0.910381 0.744019 S\n0.381375 0.089619 0.255981 S\n0.741693 0.756656 0.605755 O\n0.258307 0.243344 0.394245 O\n0.675030 0.211601 0.623135 O\n0.324970 0.788399 0.376865 O\n0.313628 0.836069 0.832662 O\n0.686372 0.163931 0.167338 O\n0.731287 0.835934 0.913673 O\n0.268713 0.164066 0.086327 O\n0.932099 0.657707 0.239543 F\n0.067901 0.342293 0.760457 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-O-S",
"density": 3.2655007962207607,
"density_atomic": 0.08054552537491314,
"volume": 173.81474557195534,
"volume_molar": 7.4766918856992985,
"formula_full": "Fe2 S2 O8 F2",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
"energy": -96.28560503,
"energy_per_atom": -6.877543216428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.35360503,
"band_gap": 2.1726,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 2
},
{
"id": "mp-1100541",
"created_at": "2022-09-04T14:39:41.666508Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.350635 0.000000 0.000000\n-0.570284 6.496450 0.000000\n-0.565727 -1.162000 8.591888\nLi Mn O\n9 7 16\ndirect\n0.745348 0.200290 0.819179 Li\n0.249785 0.560416 0.434642 Li\n0.757373 0.939866 0.065842 Li\n0.242627 0.060134 0.934158 Li\n0.750215 0.439584 0.565358 Li\n0.254652 0.799710 0.180821 Li\n0.246520 0.308912 0.688384 Li\n0.753480 0.691088 0.311616 Li\n0.500000 0.500000 0.000000 Li\n0.000038 0.623593 0.876171 Mn\n0.999962 0.376407 0.123829 Mn\n0.500000 0.000000 0.500000 Mn\n0.500294 0.747783 0.753597 Mn\n0.000559 0.125858 0.374554 Mn\n0.999441 0.874142 0.625446 Mn\n0.499706 0.252217 0.246403 Mn\n0.102943 0.355307 0.913226 O\n0.604676 0.728862 0.536339 O\n0.108146 0.106916 0.160879 O\n0.659119 0.237120 0.050961 O\n0.109309 0.602261 0.664227 O\n0.603697 0.974697 0.284626 O\n0.659609 0.499287 0.791426 O\n0.103634 0.853872 0.412404 O\n0.396303 0.025303 0.715374 O\n0.890691 0.397739 0.335773 O\n0.340881 0.762880 0.949039 O\n0.891854 0.893084 0.839121 O\n0.395324 0.271138 0.463661 O\n0.897057 0.644693 0.086774 O\n0.896366 0.146128 0.587596 O\n0.340391 0.500713 0.208574 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.908861429319926,
"density_atomic": 0.10714698251097327,
"volume": 298.6551674166165,
"volume_molar": 5.62044830276322,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.10809375,
"energy_per_atom": -7.1596279296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.44009375,
"band_gap": 0.9314999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0013821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.236000Z",
"spacegroup": 2
},
{
"id": "mp-1225506",
"created_at": "2022-09-04T14:39:41.686402Z",
"structure_string": "Er1 Ag1 Sn2\n1.0\n4.622715 0.000000 0.000000\n0.000000 4.622715 0.000000\n0.000000 0.000000 4.423535\nEr Ag Sn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Ag",
"Sn"
],
"chemical_system": "Ag-Er-Sn",
"density": 9.003663526885283,
"density_atomic": 0.04231518902713269,
"volume": 94.52870451400281,
"volume_molar": 14.231629111094309,
"formula_full": "Er1 Ag1 Sn2",
"formula_reduced": "ErAgSn2",
"formula_anonymous": "ABC2",
"energy": -17.08629091,
"energy_per_atom": -4.2715727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.08629091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.054000Z",
"spacegroup": 123
},
{
"id": "mp-1372",
"created_at": "2022-09-04T14:39:41.694346Z",
"structure_string": "Cd24 As16\n1.0\n9.169230 0.000000 0.000000\n0.000000 9.169230 0.000000\n0.000000 0.000000 12.907980\nCd As\n24 16\ndirect\n0.500000 0.744536 0.146794 Cd\n0.755464 0.000000 0.646794 Cd\n0.244536 0.000000 0.646794 Cd\n0.000000 0.755464 0.353206 Cd\n0.000000 0.244536 0.353206 Cd\n0.500000 0.255464 0.146794 Cd\n0.744536 0.500000 0.853206 Cd\n0.255464 0.500000 0.853206 Cd\n0.214907 0.500000 0.117475 Cd\n0.785093 0.500000 0.117475 Cd\n0.500000 0.214907 0.882525 Cd\n0.000000 0.285093 0.617475 Cd\n0.000000 0.714907 0.617475 Cd\n0.285093 0.000000 0.382525 Cd\n0.714907 0.000000 0.382525 Cd\n0.500000 0.785093 0.882525 Cd\n0.282386 0.500000 0.395061 Cd\n0.717614 0.500000 0.395061 Cd\n0.500000 0.282386 0.604939 Cd\n0.000000 0.217614 0.895061 Cd\n0.000000 0.782386 0.895061 Cd\n0.217614 0.000000 0.104939 Cd\n0.782386 0.000000 0.104939 Cd\n0.500000 0.717614 0.604939 Cd\n0.255908 0.255908 0.000000 As\n0.244092 0.755908 0.500000 As\n0.755908 0.244092 0.500000 As\n0.744092 0.744092 0.000000 As\n0.244092 0.244092 0.500000 As\n0.255908 0.744092 0.000000 As\n0.744092 0.255908 0.000000 As\n0.755908 0.755908 0.500000 As\n0.000000 0.500000 0.258092 As\n0.000000 0.500000 0.758092 As\n0.500000 0.000000 0.241908 As\n0.500000 0.000000 0.741908 As\n0.500000 0.500000 0.254885 As\n0.000000 0.000000 0.754885 As\n0.000000 0.000000 0.245115 As\n0.500000 0.500000 0.745115 As\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cd",
"As"
],
"chemical_system": "As-Cd",
"density": 5.962274632088968,
"density_atomic": 0.036858357169396914,
"volume": 1085.2355631631774,
"volume_molar": 16.338603297816313,
"formula_full": "Cd24 As16",
"formula_reduced": "Cd3As2",
"formula_anonymous": "A2B3",
"energy": -100.315613,
"energy_per_atom": -2.507890325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.315613,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.791000Z",
"spacegroup": 137
},
{
"id": "mp-1235902",
"created_at": "2022-09-04T14:39:41.697509Z",
"structure_string": "Cs7 Li1 Au5 O2\n1.0\n6.030466 0.125549 -1.596277\n-1.399799 8.680144 -4.605500\n0.337385 -0.041007 10.515528\nCs Li Au O\n7 1 5 2\ndirect\n0.803188 0.591779 0.669878 Cs\n0.541156 0.788737 0.037358 Cs\n0.803188 0.078100 0.669878 Cs\n0.164643 0.379239 0.341529 Cs\n0.164643 0.962289 0.341529 Cs\n0.541156 0.248620 0.037358 Cs\n0.047844 0.506657 0.013314 Cs\n0.201738 0.895264 0.790529 Li\n0.577032 0.667036 0.334072 Au\n0.351785 0.784932 0.569862 Au\n0.021965 0.997921 0.995841 Au\n0.394976 0.365583 0.731165 Au\n0.677670 0.186374 0.372750 Au\n0.026383 0.793263 0.997468 O\n0.026383 0.204205 0.997468 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Au",
"O"
],
"chemical_system": "Au-Cs-Li-O",
"density": 5.840986819828998,
"density_atomic": 0.027000959722242066,
"volume": 555.5358088862203,
"volume_molar": 22.303432255555183,
"formula_full": "Cs7 Li1 Au5 O2",
"formula_reduced": "Cs7LiAu5O2",
"formula_anonymous": "AB2C5D7",
"energy": -43.666785440000005,
"energy_per_atom": -2.9111190293333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.29278544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.244000Z",
"spacegroup": 8
},
{
"id": "mp-1211646",
"created_at": "2022-09-04T14:39:41.704813Z",
"structure_string": "Li12 Lu12 Te8 O48\n1.0\n-6.123201 6.123201 6.123201\n6.123201 -6.123201 6.123201\n6.123201 6.123201 -6.123201\nLi Lu Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Lu\n0.750000 0.625000 0.875000 Lu\n0.750000 0.125000 0.375000 Lu\n0.125000 0.250000 0.375000 Lu\n0.375000 0.750000 0.125000 Lu\n0.250000 0.875000 0.625000 Lu\n0.875000 0.750000 0.625000 Lu\n0.625000 0.250000 0.875000 Lu\n0.375000 0.125000 0.250000 Lu\n0.625000 0.875000 0.750000 Lu\n0.125000 0.375000 0.750000 Lu\n0.875000 0.625000 0.250000 Lu\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.469905 0.377258 0.297453 O\n0.530095 0.622742 0.702547 O\n0.579806 0.172452 0.202547 O\n0.920194 0.122742 0.592646 O\n0.297453 0.469905 0.377258 O\n0.327548 0.920194 0.297453 O\n0.420194 0.827548 0.797453 O\n0.079806 0.877258 0.407354 O\n0.702547 0.530095 0.622742 O\n0.672452 0.079806 0.702547 O\n0.030095 0.327548 0.907354 O\n0.202547 0.579806 0.172452 O\n0.122742 0.030095 0.202547 O\n0.969905 0.672452 0.092646 O\n0.797453 0.420194 0.827548 O\n0.877258 0.969905 0.797453 O\n0.592646 0.920194 0.122742 O\n0.172452 0.469905 0.592646 O\n0.407354 0.079806 0.877258 O\n0.827548 0.530095 0.407354 O\n0.907354 0.030095 0.327548 O\n0.377258 0.579806 0.907354 O\n0.092646 0.969905 0.672452 O\n0.622742 0.420194 0.092646 O\n0.377258 0.297453 0.469905 O\n0.579806 0.907354 0.377258 O\n0.622742 0.702547 0.530095 O\n0.420194 0.092646 0.622742 O\n0.122742 0.592646 0.920194 O\n0.030095 0.202547 0.122742 O\n0.877258 0.407354 0.079806 O\n0.969905 0.797453 0.877258 O\n0.327548 0.907354 0.030095 O\n0.920194 0.297453 0.327548 O\n0.672452 0.092646 0.969905 O\n0.079806 0.702547 0.672452 O\n0.172452 0.202547 0.579806 O\n0.469905 0.592646 0.172452 O\n0.827548 0.797453 0.420194 O\n0.530095 0.407354 0.827548 O\n0.297453 0.327548 0.920194 O\n0.702547 0.672452 0.079806 O\n0.202547 0.122742 0.030095 O\n0.797453 0.877258 0.969905 O\n0.907354 0.377258 0.579806 O\n0.092646 0.622742 0.420194 O\n0.592646 0.172452 0.469905 O\n0.407354 0.827548 0.530095 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Lu",
"Te",
"O"
],
"chemical_system": "Li-Lu-O-Te",
"density": 7.1816859364668275,
"density_atomic": 0.08711530234650403,
"volume": 918.3231630396842,
"volume_molar": 6.912839188741761,
"formula_full": "Li12 Lu12 Te8 O48",
"formula_reduced": "Li3Lu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -562.94390601,
"energy_per_atom": -7.0367988251249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.96790601,
"band_gap": 3.1062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.453000Z",
"spacegroup": 230
},
{
"id": "mp-558747",
"created_at": "2022-09-04T14:39:41.710911Z",
"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.746944 0.000000 0.000000\n-0.200358 7.114472 0.000000\n-1.588160 -2.761635 8.851194\nTi Tl P S\n2 2 2 10\ndirect\n0.503084 0.276965 0.000538 Ti\n0.496916 0.723035 0.999462 Ti\n0.727256 0.692330 0.441963 Tl\n0.272744 0.307670 0.558037 Tl\n0.283803 0.894146 0.732816 P\n0.716197 0.105854 0.267184 P\n0.174576 0.692540 0.826444 S\n0.345299 0.542681 0.125375 S\n0.410155 0.061223 0.169300 S\n0.589845 0.938777 0.830700 S\n0.177380 0.161744 0.830321 S\n0.772721 0.190004 0.491780 S\n0.654701 0.457319 0.874625 S\n0.227279 0.809996 0.508220 S\n0.822620 0.838256 0.169679 S\n0.825424 0.307460 0.173556 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"P",
"S"
],
"chemical_system": "P-S-Ti-Tl",
"density": 3.4671219589401225,
"density_atomic": 0.03765896179672655,
"volume": 424.86566906342006,
"volume_molar": 15.991255394946831,
"formula_full": "Ti2 Tl2 P2 S10",
"formula_reduced": "TiTlPS5",
"formula_anonymous": "ABCD5",
"energy": -89.19335298,
"energy_per_atom": -5.57458456125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.16335298,
"band_gap": 1.1748999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.347000Z",
"spacegroup": 2
},
{
"id": "mp-1246974",
"created_at": "2022-09-04T14:39:41.711893Z",
"structure_string": "Mg2 Sc2 V2 S8\n1.0\n6.443511 0.000116 3.720216\n2.152442 6.025578 3.712426\n0.022778 0.006549 7.400977\nMg Sc V S\n2 2 2 8\ndirect\n0.875688 0.874520 0.874062 Mg\n0.124255 0.125510 0.125929 Mg\n0.500054 0.499886 0.500216 Sc\n0.000180 0.499920 0.499753 Sc\n0.499986 0.500062 0.999997 V\n0.500008 0.999997 0.500031 V\n0.725236 0.746781 0.746791 S\n0.264817 0.246540 0.723777 S\n0.264899 0.723907 0.246328 S\n0.718808 0.253248 0.253207 S\n0.735088 0.276095 0.753700 S\n0.281118 0.746812 0.746807 S\n0.274744 0.253209 0.253171 S\n0.735124 0.753510 0.276233 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"V",
"S"
],
"chemical_system": "Mg-S-Sc-V",
"density": 2.8778122347442525,
"density_atomic": 0.04882594979850874,
"volume": 286.73277340787325,
"volume_molar": 12.333893728338555,
"formula_full": "Mg2 Sc2 V2 S8",
"formula_reduced": "MgScVS4",
"formula_anonymous": "ABCD4",
"energy": -90.26211645,
"energy_per_atom": -6.447294032142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.23811645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.877000Z",
"spacegroup": 74
},
{
"id": "mp-1079540",
"created_at": "2022-09-04T14:39:41.715584Z",
"structure_string": "La2 Sb4 Pd4\n1.0\n4.701017 0.000000 0.000000\n0.000000 4.701017 0.000000\n0.000000 0.000000 10.560176\nLa Sb Pd\n2 4 4\ndirect\n0.000000 0.500000 0.241258 La\n0.500000 0.000000 0.758742 La\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.872149 Sb\n0.500000 0.000000 0.127851 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.624491 Pd\n0.500000 0.000000 0.375509 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pd"
],
"chemical_system": "La-Pd-Sb",
"density": 8.471005899268546,
"density_atomic": 0.04284944490549297,
"volume": 233.37525193279868,
"volume_molar": 14.054186170397756,
"formula_full": "La2 Sb4 Pd4",
"formula_reduced": "La(SbPd)2",
"formula_anonymous": "AB2C2",
"energy": -56.82790079,
"energy_per_atom": -5.682790079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.05990079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.852000Z",
"spacegroup": 129
}
]
}