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_magnetic&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10197",
"results": [
{
"id": "mp-1043200",
"created_at": "2022-09-04T14:40:14.280670Z",
"structure_string": "Mg2 Co8 O12\n1.0\n1.482093 -4.939532 0.000000\n1.482093 4.939532 0.000000\n0.000000 0.000000 15.131812\nMg Co O\n2 8 12\ndirect\n0.341928 0.658072 0.750000 Mg\n0.658072 0.341928 0.250000 Mg\n0.135658 0.864342 0.047773 Co\n0.596695 0.403305 0.639644 Co\n0.864342 0.135658 0.952227 Co\n0.403305 0.596695 0.360356 Co\n0.135658 0.864342 0.452227 Co\n0.864342 0.135658 0.547773 Co\n0.403305 0.596695 0.139644 Co\n0.596695 0.403305 0.860356 Co\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.945304 0.054696 0.840979 O\n0.054696 0.945304 0.159021 O\n0.054696 0.945304 0.340979 O\n0.945304 0.054696 0.659021 O\n0.224022 0.775978 0.926685 O\n0.775978 0.224022 0.073315 O\n0.775978 0.224022 0.426685 O\n0.224022 0.775978 0.573315 O\n0.698266 0.301734 0.750000 O\n0.301734 0.698266 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 5.336894212061289,
"density_atomic": 0.09929799716169392,
"volume": 221.5553246675847,
"volume_molar": 6.064715233071341,
"formula_full": "Mg2 Co8 O12",
"formula_reduced": "Mg(Co2O3)2",
"formula_anonymous": "AB4C6",
"energy": -151.5716632,
"energy_per_atom": -6.889621054545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.2236632,
"band_gap": 0.3072999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9938203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.089000Z",
"spacegroup": 63
},
{
"id": "mp-1207341",
"created_at": "2022-09-04T14:40:12.665547Z",
"structure_string": "Cs1 Mn1 Te2\n1.0\n-2.251640 2.251640 7.524597\n2.251640 -2.251640 7.524597\n2.251640 2.251640 -7.524597\nCs Mn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Mn\n0.342379 0.342379 0.000000 Te\n0.657621 0.657621 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Te"
],
"chemical_system": "Cs-Mn-Te",
"density": 4.821190774648329,
"density_atomic": 0.02621312777542694,
"volume": 152.59529630606437,
"volume_molar": 22.973758841725694,
"formula_full": "Cs1 Mn1 Te2",
"formula_reduced": "CsMnTe2",
"formula_anonymous": "ABC2",
"energy": -19.06629729,
"energy_per_atom": -4.7665743225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.22229729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.757000Z",
"spacegroup": 119
},
{
"id": "mp-761159",
"created_at": "2022-09-04T14:40:14.480940Z",
"structure_string": "Mn16 O8 F16\n1.0\n8.835245 0.000000 0.000000\n-2.929307 8.414191 0.000000\n-2.965678 -4.194241 7.295427\nMn O F\n16 8 16\ndirect\n0.727088 0.189613 0.954578 Mn\n0.966931 0.962044 0.961252 Mn\n0.988398 0.481887 0.508666 Mn\n0.488985 0.516047 0.003232 Mn\n0.722378 0.477400 0.736469 Mn\n0.794086 0.041726 0.249915 Mn\n0.535183 0.261588 0.311266 Mn\n0.039001 0.248218 0.768341 Mn\n0.777894 0.729864 0.497444 Mn\n0.249808 0.281862 0.525819 Mn\n0.955415 0.734846 0.192065 Mn\n0.481406 0.775918 0.730845 Mn\n0.483920 0.022680 0.517543 Mn\n0.222730 0.974281 0.751695 Mn\n0.279436 0.531202 0.235270 Mn\n0.228373 0.758836 0.021064 Mn\n0.000951 0.255545 0.521456 O\n0.960741 0.716562 0.956229 O\n0.454497 0.000788 0.731486 O\n0.775954 0.513242 0.536039 O\n0.731741 0.957689 0.976364 O\n0.462297 0.244837 0.508267 O\n0.254784 0.527871 0.991017 O\n0.981175 0.979279 0.733265 O\n0.780278 0.241504 0.738629 F\n0.302195 0.243637 0.772096 F\n0.504669 0.560954 0.780862 F\n0.747723 0.272587 0.220676 F\n0.054873 0.022444 0.266866 F\n0.715168 0.453415 0.009427 F\n0.547556 0.771441 0.498411 F\n0.228317 0.720202 0.767311 F\n0.485960 0.450689 0.222301 F\n0.288801 0.043863 0.045545 F\n0.239517 0.508901 0.456244 F\n0.733012 0.773101 0.244588 F\n0.534803 0.984899 0.269002 F\n0.028819 0.275114 0.059943 F\n0.012679 0.725219 0.442737 F\n0.232456 0.768204 0.285777 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.013866694066109,
"density_atomic": 0.07375276591258935,
"volume": 542.3525410207312,
"volume_molar": 8.165308358926293,
"formula_full": "Mn16 O8 F16",
"formula_reduced": "Mn2OF2",
"formula_anonymous": "AB2C2",
"energy": -317.02172044,
"energy_per_atom": -7.925543011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.44572044,
"band_gap": 0.8793000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0001614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.668000Z",
"spacegroup": 1
},
{
"id": "mp-6744",
"created_at": "2022-09-04T14:40:17.705027Z",
"structure_string": "K4 Fe2 P4 S12\n1.0\n12.494793 0.000000 0.000000\n0.000000 6.050774 0.000000\n0.000000 4.390963 7.517445\nK Fe P S\n4 2 4 12\ndirect\n0.189658 0.661066 0.042425 K\n0.689658 0.338934 0.457575 K\n0.810342 0.338934 0.957575 K\n0.310342 0.661066 0.542425 K\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.026420 0.346899 0.634548 P\n0.973580 0.653101 0.365452 P\n0.473580 0.346899 0.134548 P\n0.526420 0.653101 0.865452 P\n0.906251 0.084633 0.726311 S\n0.406251 0.915367 0.773689 S\n0.343856 0.182074 0.091858 S\n0.156144 0.182074 0.591858 S\n0.843856 0.817926 0.408142 S\n0.656144 0.817926 0.908142 S\n0.550250 0.443232 0.744217 S\n0.050250 0.556768 0.755783 S\n0.449750 0.556768 0.255783 S\n0.949750 0.443232 0.244217 S\n0.593749 0.084633 0.226311 S\n0.093749 0.915367 0.273689 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"S"
],
"chemical_system": "Fe-K-P-S",
"density": 2.2694713990661577,
"density_atomic": 0.0387090420512997,
"volume": 568.3426619249371,
"volume_molar": 15.557452318295745,
"formula_full": "K4 Fe2 P4 S12",
"formula_reduced": "K2Fe(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy": -112.58513453,
"energy_per_atom": -5.117506115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.54913453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.546000Z",
"spacegroup": 14
},
{
"id": "mp-1191646",
"created_at": "2022-09-04T14:40:14.496197Z",
"structure_string": "Ni1 H12 N6 O4\n1.0\n-2.477932 0.000000 5.537873\n-5.363492 -3.548843 0.000000\n5.363492 -3.548843 0.000000\nNi H N O\n1 12 6 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.561119 0.934930 0.728902 H\n0.561119 0.271098 0.065070 H\n0.438881 0.065070 0.271098 H\n0.438881 0.728902 0.934930 H\n0.752007 0.834746 0.560335 H\n0.752007 0.439665 0.165254 H\n0.247993 0.165254 0.439665 H\n0.247993 0.560335 0.834746 H\n0.755156 0.678357 0.712706 H\n0.755156 0.287294 0.321643 H\n0.244844 0.321643 0.287294 H\n0.244844 0.712706 0.678357 H\n0.013155 0.199374 0.800626 N\n0.986845 0.800626 0.199374 N\n0.734466 0.845192 0.717673 N\n0.734466 0.282327 0.154808 N\n0.265534 0.154808 0.282327 N\n0.265534 0.717673 0.845192 N\n0.821948 0.306671 0.693329 O\n0.178052 0.693329 0.306671 O\n0.213047 0.211970 0.788030 O\n0.786953 0.788030 0.211970 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ni",
"H",
"N",
"O"
],
"chemical_system": "H-N-Ni-O",
"density": 1.7236201418606554,
"density_atomic": 0.10909891327447725,
"volume": 210.8178652718134,
"volume_molar": 5.519890692998157,
"formula_full": "Ni1 H12 N6 O4",
"formula_reduced": "NiH12(N3O2)2",
"formula_anonymous": "AB4C6D12",
"energy": -130.50696037,
"energy_per_atom": -5.67421566826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.05196037,
"band_gap": 2.1361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9955454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.872000Z",
"spacegroup": 12
},
{
"id": "mp-696909",
"created_at": "2022-09-04T14:40:14.474284Z",
"structure_string": "Ni2 H32 C4 S6 N12 O14\n1.0\n16.629785 0.000000 0.000000\n0.000000 6.537935 0.000000\n0.000000 1.308695 6.917230\nNi H C S N O\n2 32 4 6 12 14\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.653268 0.926486 0.046948 H\n0.153268 0.073514 0.953052 H\n0.346732 0.073514 0.953052 H\n0.846732 0.926486 0.046948 H\n0.619096 0.817475 0.866578 H\n0.119096 0.182525 0.133422 H\n0.380904 0.182525 0.133422 H\n0.880904 0.817475 0.866578 H\n0.655594 0.552874 0.138692 H\n0.155594 0.447126 0.861308 H\n0.344406 0.447126 0.861308 H\n0.844406 0.552874 0.138692 H\n0.585640 0.282552 0.333736 H\n0.085640 0.717448 0.666264 H\n0.414360 0.717448 0.666264 H\n0.914360 0.282552 0.333736 H\n0.480854 0.318974 0.374754 H\n0.980854 0.681026 0.625246 H\n0.519146 0.681026 0.625246 H\n0.019146 0.318974 0.374754 H\n0.250000 0.646047 0.205885 H\n0.750000 0.353953 0.794115 H\n0.250000 0.660866 0.423566 H\n0.750000 0.339134 0.576434 H\n0.346061 0.111949 0.484543 H\n0.846061 0.888051 0.515457 H\n0.653939 0.888051 0.515457 H\n0.153939 0.111949 0.484543 H\n0.329804 0.345429 0.379677 H\n0.829804 0.654571 0.620323 H\n0.670196 0.654571 0.620323 H\n0.170196 0.345429 0.379677 H\n0.535254 0.566730 0.213244 C\n0.035254 0.433270 0.786756 C\n0.464746 0.433270 0.786756 C\n0.964746 0.566730 0.213244 C\n0.448092 0.711659 0.195302 S\n0.948092 0.288341 0.804698 S\n0.551908 0.288341 0.804698 S\n0.051908 0.711659 0.195302 S\n0.250000 0.812226 0.781802 S\n0.750000 0.187774 0.218198 S\n0.606203 0.839393 0.006662 N\n0.106203 0.160607 0.993338 N\n0.393797 0.160607 0.993338 N\n0.893797 0.839393 0.006662 N\n0.603947 0.643998 0.130577 N\n0.103947 0.356002 0.869423 N\n0.396053 0.356002 0.869423 N\n0.896053 0.643998 0.130577 N\n0.534249 0.373414 0.313295 N\n0.034249 0.626586 0.686705 N\n0.465751 0.626586 0.686705 N\n0.965751 0.373414 0.313295 N\n0.250000 0.912218 0.956870 O\n0.750000 0.087782 0.043130 O\n0.250000 0.580072 0.844667 O\n0.750000 0.419928 0.155333 O\n0.323394 0.876334 0.662948 O\n0.823394 0.123666 0.337052 O\n0.676606 0.123666 0.337052 O\n0.176606 0.876334 0.662948 O\n0.250000 0.560463 0.336098 O\n0.750000 0.439537 0.663902 O\n0.367371 0.227670 0.386303 O\n0.867371 0.772330 0.613697 O\n0.632629 0.772330 0.613697 O\n0.132629 0.227670 0.386303 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.7269401995680025,
"density_atomic": 0.09307618855155582,
"volume": 752.0720507504055,
"volume_molar": 6.470119644686866,
"formula_full": "Ni2 H32 C4 S6 N12 O14",
"formula_reduced": "NiH16C2S3N6O7",
"formula_anonymous": "AB2C3D6E7F16",
"energy": -404.45147294,
"energy_per_atom": -5.777878184857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.41947294,
"band_gap": 2.0363,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.179000Z",
"spacegroup": 11
},
{
"id": "mp-755237",
"created_at": "2022-09-04T14:40:14.491579Z",
"structure_string": "Mn1 Te1 O4\n1.0\n3.127751 0.000000 0.000000\n0.000000 5.165155 0.000000\n0.000000 2.551921 5.332432\nMn Te O\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Te\n0.000000 0.336332 0.266402 O\n0.500000 0.252602 0.700351 O\n0.000000 0.663668 0.733598 O\n0.500000 0.747398 0.299649 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Te",
"O"
],
"chemical_system": "Mn-O-Te",
"density": 4.752126152890698,
"density_atomic": 0.06964827973303776,
"volume": 86.14713849355695,
"volume_molar": 8.646503234656905,
"formula_full": "Mn1 Te1 O4",
"formula_reduced": "MnTeO4",
"formula_anonymous": "ABC4",
"energy": -41.57000879,
"energy_per_atom": -6.928334798333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.15400879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9960358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.616000Z",
"spacegroup": 10
},
{
"id": "mp-1007975",
"created_at": "2022-09-04T14:40:12.793155Z",
"structure_string": "Cr1 Ni3\n1.0\n0.000000 2.818112 2.818112\n2.818112 0.000000 2.818112\n2.818112 2.818112 0.000000\nCr Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Ni"
],
"chemical_system": "Cr-Ni",
"density": 8.461054900233115,
"density_atomic": 0.08936248721134124,
"volume": 44.76151151142477,
"volume_molar": 6.739003073804008,
"formula_full": "Cr1 Ni3",
"formula_reduced": "CrNi3",
"formula_anonymous": "AB3",
"energy": -26.54959695,
"energy_per_atom": -6.6373992375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.54959695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0533464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.175000Z",
"spacegroup": 225
},
{
"id": "mp-983559",
"created_at": "2022-09-04T14:40:12.874631Z",
"structure_string": "Ce1 Pm1 Zn2\n1.0\n0.000000 3.653240 3.653240\n3.653240 0.000000 3.653240\n3.653240 3.653240 0.000000\nCe Pm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Pm",
"Zn"
],
"chemical_system": "Ce-Pm-Zn",
"density": 7.082864148117521,
"density_atomic": 0.04101997422539299,
"volume": 97.51346936546443,
"volume_molar": 14.680995962869366,
"formula_full": "Ce1 Pm1 Zn2",
"formula_reduced": "CePmZn2",
"formula_anonymous": "ABC2",
"energy": -14.20005531,
"energy_per_atom": -3.5500138275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.20005531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1328638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.585000Z",
"spacegroup": 225
},
{
"id": "mp-1093867",
"created_at": "2022-09-04T14:40:30.864293Z",
"structure_string": "Ga1 Tc2 Ge1\n1.0\n-4.894484 5.215660 7.371313\n4.894484 -5.215660 7.371313\n4.894484 5.215660 -7.371313\nGa Tc Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.256647 0.256647 Tc\n0.000000 0.743353 0.743353 Tc\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Tc",
"Ge"
],
"chemical_system": "Ga-Ge-Tc",
"density": 0.7464675525445839,
"density_atomic": 0.005314213050185358,
"volume": 752.698463954222,
"volume_molar": 113.32140249420277,
"formula_full": "Ga1 Tc2 Ge1",
"formula_reduced": "GaTc2Ge",
"formula_anonymous": "ABC2",
"energy": -17.44824561,
"energy_per_atom": -4.3620614025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.44824561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2398268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.227000Z",
"spacegroup": 71
},
{
"id": "mp-1517013",
"created_at": "2022-09-04T14:40:17.819494Z",
"structure_string": "Na1 Li1 W4 O12\n1.0\n0.000000 -3.795108 -3.850271\n0.000000 -3.795108 3.850271\n-7.718858 0.000000 0.000000\nNa Li W O\n1 1 4 12\ndirect\n0.985377 0.014623 0.000000 Na\n0.515289 0.484711 0.500000 Li\n0.497513 -0.000082 0.250944 W\n0.497513 -0.000082 0.749056 W\n0.000082 0.502487 0.749056 W\n0.000082 0.502487 0.250944 W\n0.204405 0.205238 0.247415 O\n0.794762 0.795595 0.247415 O\n0.794762 0.795595 0.752585 O\n0.204405 0.205238 0.752585 O\n0.303455 0.696545 0.301567 O\n0.711220 0.288780 0.211763 O\n0.711220 0.288780 0.788237 O\n0.303455 0.696545 0.698433 O\n0.461230 0.954131 0.000000 O\n0.528092 0.066129 0.500000 O\n0.045869 0.538770 0.000000 O\n0.933871 0.471908 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"W",
"O"
],
"chemical_system": "Li-Na-O-W",
"density": 7.046788183437861,
"density_atomic": 0.07979469522042575,
"volume": 225.5789053429755,
"volume_molar": 7.547044002567303,
"formula_full": "Na1 Li1 W4 O12",
"formula_reduced": "NaLi(WO3)4",
"formula_anonymous": "ABC4D12",
"energy": -153.52506232,
"energy_per_atom": -8.529170128888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.52906232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.287000Z",
"spacegroup": 38
},
{
"id": "mp-768204",
"created_at": "2022-09-04T14:40:17.822697Z",
"structure_string": "Li8 Fe8 S12\n1.0\n6.001395 7.036945 0.000000\n-6.001395 7.036945 0.000000\n0.000000 2.955891 5.806722\nLi Fe S\n8 8 12\ndirect\n0.823672 0.990862 0.044870 Li\n0.990862 0.823672 0.544870 Li\n0.277430 0.722570 0.250000 Li\n0.576828 0.423172 0.250000 Li\n0.423172 0.576828 0.750000 Li\n0.722570 0.277430 0.750000 Li\n0.009138 0.176328 0.455130 Li\n0.176328 0.009138 0.955130 Li\n0.786553 0.628680 0.375264 Fe\n0.441050 0.937068 0.398831 Fe\n0.628680 0.786553 0.875264 Fe\n0.937068 0.441050 0.898831 Fe\n0.062932 0.558950 0.101169 Fe\n0.371320 0.213447 0.124736 Fe\n0.558950 0.062932 0.601169 Fe\n0.213447 0.371320 0.624736 Fe\n0.558172 0.718614 0.282032 S\n0.851992 0.394228 0.297515 S\n0.718614 0.558172 0.782032 S\n0.394228 0.851992 0.797515 S\n0.992983 0.785467 0.188888 S\n0.007017 0.214533 0.811112 S\n0.605772 0.148008 0.202485 S\n0.281386 0.441828 0.217968 S\n0.785467 0.992983 0.688888 S\n0.148008 0.605772 0.702485 S\n0.441828 0.281386 0.717968 S\n0.214533 0.007017 0.311112 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.0033684305537833,
"density_atomic": 0.057090077488670024,
"volume": 490.45300394901057,
"volume_molar": 10.548489378377775,
"formula_full": "Li8 Fe8 S12",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
"energy": -157.81254506,
"energy_per_atom": -5.636162323571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.77654506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.9537117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.880000Z",
"spacegroup": 15
}
]
}