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=volume_molar&page=11460",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=11458",
"results": [
{
"id": "mp-1094172",
"created_at": "2022-09-04T14:40:22.288308Z",
"structure_string": "La3 Mg1\n1.0\n-1.853597 3.137519 5.834952\n1.853597 -3.137519 5.834952\n1.853597 3.137519 -5.834952\nLa Mg\n3 1\ndirect\n0.149513 0.500000 0.649513 La\n0.273913 0.266601 0.007312 La\n0.740712 0.733399 0.007312 La\n0.669197 0.000000 0.669197 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.395228085980219,
"density_atomic": 0.02946870355097399,
"volume": 135.7372234947809,
"volume_molar": 20.435716656428742,
"formula_full": "La3 Mg1",
"formula_reduced": "La3Mg",
"formula_anonymous": "AB3",
"energy": -16.46564752,
"energy_per_atom": -4.11641188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.46564752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.497000Z",
"spacegroup": 44
},
{
"id": "mp-1111134",
"created_at": "2022-09-04T14:42:19.531100Z",
"structure_string": "K2 Sc1 Tl1 Cl6\n1.0\n0.000000 5.536195 5.536195\n5.536195 0.000000 5.536195\n5.536195 5.536195 0.000000\nK Sc Tl 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 Sc\n0.500000 0.500000 0.500000 Tl\n0.774683 0.225317 0.225317 Cl\n0.225317 0.225317 0.774683 Cl\n0.225317 0.774683 0.774683 Cl\n0.225317 0.774683 0.225317 Cl\n0.774683 0.225317 0.774683 Cl\n0.774683 0.774683 0.225317 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"Tl",
"Cl"
],
"chemical_system": "Cl-K-Sc-Tl",
"density": 2.6435212475308374,
"density_atomic": 0.02946699626467976,
"volume": 339.3627199113733,
"volume_molar": 20.436900680027453,
"formula_full": "K2 Sc1 Tl1 Cl6",
"formula_reduced": "K2ScTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.66953059,
"energy_per_atom": -4.366953059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98553059,
"band_gap": 3.3972,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.933000Z",
"spacegroup": 225
},
{
"id": "mp-1193105",
"created_at": "2022-09-04T14:43:58.660882Z",
"structure_string": "Ba8 In4 Te4 Se10\n1.0\n8.762231 0.000000 0.000000\n0.000000 8.762231 0.000000\n0.000000 0.000000 11.492471\nBa In Te Se\n8 4 4 10\ndirect\n0.657442 0.157442 0.000000 Ba\n0.342558 0.842558 0.000000 Ba\n0.842558 0.657442 0.000000 Ba\n0.157442 0.342558 0.000000 Ba\n0.500000 0.500000 0.715209 Ba\n0.000000 0.000000 0.715209 Ba\n0.500000 0.500000 0.284791 Ba\n0.000000 0.000000 0.284791 Ba\n0.500000 0.000000 0.654727 In\n0.000000 0.500000 0.654727 In\n0.500000 0.000000 0.345273 In\n0.000000 0.500000 0.345273 In\n0.680034 0.180034 0.500000 Te\n0.319966 0.819966 0.500000 Te\n0.819966 0.680034 0.500000 Te\n0.180034 0.319966 0.500000 Te\n0.658525 0.841475 0.801799 Se\n0.341475 0.158525 0.801799 Se\n0.841475 0.341475 0.801799 Se\n0.158525 0.658525 0.801799 Se\n0.341475 0.158525 0.198201 Se\n0.658525 0.841475 0.198201 Se\n0.158525 0.658525 0.198201 Se\n0.841475 0.341475 0.198201 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"In",
"Te",
"Se"
],
"chemical_system": "Ba-In-Se-Te",
"density": 5.378380071920395,
"density_atomic": 0.029466634398968464,
"volume": 882.3539074048504,
"volume_molar": 20.43715165587698,
"formula_full": "Ba8 In4 Te4 Se10",
"formula_reduced": "Ba4In2Te2Se5",
"formula_anonymous": "A2B2C4D5",
"energy": -117.30827558,
"energy_per_atom": -4.511856753076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.90027558,
"band_gap": 1.8433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.552000Z",
"spacegroup": 127
},
{
"id": "mp-1113236",
"created_at": "2022-09-04T14:40:40.203774Z",
"structure_string": "Cs2 Pr1 Ag1 Cl6\n1.0\n0.000000 5.536306 5.536306\n5.536306 0.000000 5.536306\n5.536306 5.536306 0.000000\nCs Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.748987 0.251013 0.251013 Cl\n0.251013 0.251013 0.748987 Cl\n0.251013 0.748987 0.748987 Cl\n0.251013 0.748987 0.251013 Cl\n0.748987 0.251013 0.748987 Cl\n0.748987 0.748987 0.251013 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Cs-Pr",
"density": 3.5585680020081734,
"density_atomic": 0.029465223907259162,
"volume": 339.38313285772665,
"volume_molar": 20.43812997639011,
"formula_full": "Cs2 Pr1 Ag1 Cl6",
"formula_reduced": "Cs2PrAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.42169515,
"energy_per_atom": -4.242169515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.73769515,
"band_gap": 3.826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.374000Z",
"spacegroup": 225
},
{
"id": "mp-22962",
"created_at": "2022-09-04T14:47:27.104915Z",
"structure_string": "Cs2 Ti2 Br6\n1.0\n3.967476 -6.871870 0.000000\n3.967476 6.871870 0.000000\n0.000000 0.000000 6.224270\nCs Ti Br\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.839709 0.679418 0.750000 Br\n0.839709 0.160291 0.750000 Br\n0.160291 0.320582 0.250000 Br\n0.320582 0.160291 0.750000 Br\n0.679418 0.839709 0.250000 Br\n0.160291 0.839709 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Ti",
"Br"
],
"chemical_system": "Br-Cs-Ti",
"density": 4.114540792013963,
"density_atomic": 0.029464042854461647,
"volume": 339.39673687671586,
"volume_molar": 20.43894922956266,
"formula_full": "Cs2 Ti2 Br6",
"formula_reduced": "CsTiBr3",
"formula_anonymous": "ABC3",
"energy": -44.53842156,
"energy_per_atom": -4.453842156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.33442156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8816404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.178000Z",
"spacegroup": 194
},
{
"id": "mp-1207983",
"created_at": "2022-09-04T14:48:15.746258Z",
"structure_string": "U2 Br2 N1\n1.0\n3.561165 0.000000 0.000000\n0.000000 3.561165 0.000000\n0.000000 0.000000 13.382082\nU Br N\n2 2 1\ndirect\n0.500000 0.500000 0.148870 U\n0.500000 0.500000 0.851130 U\n0.500000 0.500000 0.653970 Br\n0.500000 0.500000 0.346030 Br\n0.500000 0.500000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Br",
"N"
],
"chemical_system": "Br-N-U",
"density": 6.358715452830872,
"density_atomic": 0.029461993194425207,
"volume": 169.71017429146983,
"volume_molar": 20.44037115974729,
"formula_full": "U2 Br2 N1",
"formula_reduced": "U2Br2N",
"formula_anonymous": "AB2C2",
"energy": -36.0216738,
"energy_per_atom": -7.20433476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.5926738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9874858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.053000Z",
"spacegroup": 123
},
{
"id": "mp-1028826",
"created_at": "2022-09-04T14:46:09.966759Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.728809 -2.994386 0.000000\n1.728809 2.994386 0.000000\n0.000000 0.000000 39.340711\nTe Mo W S\n6 1 3 2\ndirect\n0.333333 0.666667 0.328931 Te\n0.333333 0.666667 0.704751 Te\n0.666667 0.333333 0.046545 Te\n0.666667 0.333333 0.141055 Te\n0.333333 0.666667 0.234949 Te\n0.333333 0.666667 0.610310 Te\n0.666667 0.333333 0.281966 Mo\n0.333333 0.666667 0.093770 W\n0.333333 0.666667 0.469642 W\n0.666667 0.333333 0.657543 W\n0.666667 0.333333 0.431812 S\n0.666667 0.333333 0.507476 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.022245528033609,
"density_atomic": 0.02946145880242781,
"volume": 407.3118062643634,
"volume_molar": 20.440741921115386,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -83.38996306,
"energy_per_atom": -6.949163588333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.85196306,
"band_gap": 1.2663000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.756000Z",
"spacegroup": 156
},
{
"id": "mp-1188254",
"created_at": "2022-09-04T14:42:00.530215Z",
"structure_string": "Cs4 S10 O2\n1.0\n6.832898 0.000000 0.000000\n1.290096 8.350825 0.000000\n2.329942 3.088696 9.517891\nCs S O\n4 10 2\ndirect\n0.232899 0.644718 0.669032 Cs\n0.767101 0.355282 0.330968 Cs\n0.319322 0.803724 0.168217 Cs\n0.680678 0.196276 0.831783 Cs\n0.209595 0.289565 0.533224 S\n0.790405 0.710435 0.466776 S\n0.236836 0.122151 0.429471 S\n0.763164 0.877849 0.570529 S\n0.411289 0.216128 0.198356 S\n0.588711 0.783872 0.801644 S\n0.248853 0.359705 0.048567 S\n0.751147 0.640295 0.951433 S\n0.147080 0.210988 0.960966 S\n0.852920 0.789012 0.039034 S\n0.405564 0.306444 0.576318 O\n0.594436 0.693556 0.423682 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"S",
"O"
],
"chemical_system": "Cs-O-S",
"density": 2.703704599324451,
"density_atomic": 0.029460827102073164,
"volume": 543.0940531494473,
"volume_molar": 20.441180212405584,
"formula_full": "Cs4 S10 O2",
"formula_reduced": "Cs2S5O",
"formula_anonymous": "AB2C5",
"energy": -67.30602151,
"energy_per_atom": -4.206626344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.93202151,
"band_gap": 1.1871999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.349000Z",
"spacegroup": 2
},
{
"id": "mp-1227403",
"created_at": "2022-09-04T14:40:41.680997Z",
"structure_string": "Bi1 Sb3 Te6\n1.0\n20.616245 -2.182162 0.000000\n20.616245 2.182162 0.000000\n20.385270 0.000000 3.772551\nBi Sb Te\n1 3 6\ndirect\n0.199196 0.199196 0.199196 Bi\n0.698984 0.698984 0.698984 Sb\n0.301073 0.301073 0.301073 Sb\n0.800560 0.800560 0.800560 Sb\n0.606787 0.606787 0.606787 Te\n0.106490 0.106490 0.106490 Te\n0.894538 0.894538 0.894538 Te\n0.393312 0.393312 0.393312 Te\n0.000061 0.000061 0.000061 Te\n0.499000 0.499000 0.499000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"Te"
],
"chemical_system": "Bi-Sb-Te",
"density": 6.554611844251235,
"density_atomic": 0.029460378981933554,
"volume": 339.43894632626603,
"volume_molar": 20.44149114202859,
"formula_full": "Bi1 Sb3 Te6",
"formula_reduced": "Bi(SbTe2)3",
"formula_anonymous": "AB3C6",
"energy": -39.213088240000005,
"energy_per_atom": -3.9213088240000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.68108824,
"band_gap": 0.1459999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.107000Z",
"spacegroup": 160
},
{
"id": "mp-1185608",
"created_at": "2022-09-04T14:39:41.906036Z",
"structure_string": "La1 Gd3\n1.0\n-2.570471 2.570471 5.137443\n2.570471 -2.570471 5.137443\n2.570471 2.570471 -5.137443\nLa Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.749999 0.250000 0.499999 Gd\n0.250000 0.749999 0.499999 Gd\n0.499999 0.499999 0.000000 Gd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Gd"
],
"chemical_system": "Gd-La",
"density": 7.468148143791177,
"density_atomic": 0.029459648894317004,
"volume": 135.77894340660765,
"volume_molar": 20.44199773596663,
"formula_full": "La1 Gd3",
"formula_reduced": "LaGd3",
"formula_anonymous": "AB3",
"energy": -47.03939661,
"energy_per_atom": -11.7598491525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.03939661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.3781519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.728000Z",
"spacegroup": 139
},
{
"id": "mp-686076",
"created_at": "2022-09-04T14:41:26.346882Z",
"structure_string": "Ga36 Te60 Pb6\n1.0\n7.432286 -12.873098 0.000000\n7.432286 12.873098 0.000000\n0.000000 0.000000 18.095032\nGa Te Pb\n36 60 6\ndirect\n0.072772 0.988587 0.413805 Ga\n0.084185 0.011413 0.919528 Ga\n0.219250 0.144184 0.735766 Ga\n0.075066 0.855816 0.597567 Ga\n0.521645 0.406944 0.731109 Ga\n0.114701 0.593056 0.602225 Ga\n0.812029 0.555570 0.592058 Ga\n0.256459 0.444430 0.741275 Ga\n0.747677 0.323584 0.748230 Ga\n0.424093 0.676416 0.585103 Ga\n0.187971 0.743541 0.074609 Ga\n0.444430 0.256459 0.258725 Ga\n0.252418 0.595015 0.415800 Ga\n0.252323 0.575907 0.918436 Ga\n0.676416 0.424093 0.414897 Ga\n0.342597 0.747582 0.749133 Ga\n0.478355 0.885299 0.935558 Ga\n0.593056 0.114701 0.397775 Ga\n0.404985 0.657403 0.082467 Ga\n0.780750 0.924934 0.930901 Ga\n0.855816 0.075066 0.402433 Ga\n0.575907 0.252323 0.081564 Ga\n0.323584 0.747677 0.251770 Ga\n0.915815 0.927228 0.747139 Ga\n0.988587 0.072772 0.586195 Ga\n0.657403 0.404985 0.917533 Ga\n0.595015 0.252418 0.584200 Ga\n0.927228 0.915815 0.252861 Ga\n0.011413 0.084185 0.080472 Ga\n0.924934 0.780750 0.069099 Ga\n0.144184 0.219250 0.264234 Ga\n0.747582 0.342597 0.250867 Ga\n0.885299 0.478355 0.064442 Ga\n0.406944 0.521645 0.268891 Ga\n0.555570 0.812029 0.407942 Ga\n0.743541 0.187971 0.925391 Ga\n0.033741 0.135224 0.729194 Te\n0.898517 0.864776 0.604140 Te\n0.000000 0.844795 0.833333 Te\n0.329485 0.332209 0.669092 Te\n0.997276 0.667791 0.664241 Te\n0.275189 0.146358 0.876462 Te\n0.128831 0.853642 0.456871 Te\n0.246626 0.000000 0.666667 Te\n0.060788 0.539426 0.460647 Te\n0.521362 0.460574 0.872686 Te\n0.657516 0.575117 0.654860 Te\n0.082399 0.424883 0.678474 Te\n0.536106 0.235245 0.727651 Te\n0.300862 0.764755 0.605682 Te\n0.338722 0.511468 0.497584 Te\n0.827253 0.488532 0.835749 Te\n0.432720 0.629911 0.729333 Te\n0.802809 0.370089 0.604000 Te\n0.782194 0.174282 0.785627 Te\n0.607912 0.825718 0.547706 Te\n0.172747 0.661278 0.830917 Te\n0.511468 0.338722 0.502416 Te\n0.342484 0.917601 0.011807 Te\n0.424883 0.082399 0.321526 Te\n0.197191 0.567280 0.062667 Te\n0.629911 0.432720 0.270667 Te\n0.478638 0.939212 0.793981 Te\n0.539426 0.060788 0.539353 Te\n0.217806 0.392088 0.881039 Te\n0.825718 0.607912 0.452294 Te\n0.463894 0.699138 0.939015 Te\n0.764755 0.300862 0.394318 Te\n0.670515 0.002724 0.997574 Te\n0.667791 0.997276 0.335759 Te\n0.174282 0.782194 0.214373 Te\n0.392088 0.217806 0.118961 Te\n0.724811 0.871169 0.790204 Te\n0.853642 0.128831 0.543129 Te\n0.844795 0.000000 0.166667 Te\n0.753374 0.753374 0.000000 Te\n0.000000 0.246626 0.333333 Te\n0.966259 0.101483 0.937473 Te\n0.864776 0.898517 0.395860 Te\n0.699138 0.463894 0.060985 Te\n0.235245 0.536106 0.272349 Te\n0.567280 0.197191 0.937333 Te\n0.370089 0.802809 0.396000 Te\n0.871169 0.724811 0.209796 Te\n0.146358 0.275189 0.123538 Te\n0.661278 0.172747 0.169083 Te\n0.488532 0.827253 0.164251 Te\n0.155205 0.155205 0.500000 Te\n0.101483 0.966259 0.062527 Te\n0.135224 0.033741 0.270806 Te\n0.002724 0.670515 0.002426 Te\n0.332209 0.329485 0.330908 Te\n0.460574 0.521362 0.127314 Te\n0.939212 0.478638 0.206019 Te\n0.917601 0.342484 0.988193 Te\n0.575117 0.657516 0.345140 Te\n0.263225 0.918061 0.846160 Pb\n0.081939 0.345164 0.512827 Pb\n0.654836 0.736775 0.179494 Pb\n0.345164 0.081939 0.487173 Pb\n0.736775 0.654836 0.820506 Pb\n0.918061 0.263225 0.153840 Pb\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Pb"
],
"chemical_system": "Ga-Pb-Te",
"density": 5.471551819733505,
"density_atomic": 0.02945814068258204,
"volume": 3462.5403245599405,
"volume_molar": 20.44304433497652,
"formula_full": "Ga36 Te60 Pb6",
"formula_reduced": "Ga6Te10Pb",
"formula_anonymous": "AB6C10",
"energy": -380.16322404,
"energy_per_atom": -3.727090431764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.84322404,
"band_gap": 1.0010000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.284000Z",
"spacegroup": 154
},
{
"id": "mp-1211990",
"created_at": "2022-09-04T14:45:14.644684Z",
"structure_string": "K28 Na4 Ge32\n1.0\n12.951800 0.000000 0.000000\n0.000000 12.951800 0.000000\n0.000000 0.000000 12.951800\nK Na Ge\n28 4 32\ndirect\n0.185350 0.457448 0.273612 K\n0.814650 0.542552 0.726388 K\n0.314650 0.542552 0.773612 K\n0.814650 0.957448 0.226388 K\n0.273612 0.185350 0.457448 K\n0.685350 0.457448 0.226388 K\n0.185350 0.042552 0.773612 K\n0.726388 0.814650 0.542552 K\n0.685350 0.042552 0.726388 K\n0.773612 0.314650 0.542552 K\n0.314650 0.957448 0.273612 K\n0.226388 0.685350 0.457448 K\n0.226388 0.814650 0.957448 K\n0.773612 0.185350 0.042552 K\n0.726388 0.685350 0.042552 K\n0.273612 0.314650 0.957448 K\n0.457448 0.273612 0.185350 K\n0.542552 0.726388 0.814650 K\n0.957448 0.226388 0.814650 K\n0.042552 0.773612 0.185350 K\n0.042552 0.726388 0.685350 K\n0.957448 0.273612 0.314650 K\n0.542552 0.773612 0.314650 K\n0.457448 0.226388 0.685350 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.055175 0.208785 0.073564 Ge\n0.944825 0.791215 0.926436 Ge\n0.444825 0.791215 0.573564 Ge\n0.944825 0.708785 0.426436 Ge\n0.073564 0.055175 0.208785 Ge\n0.555175 0.208785 0.426436 Ge\n0.055175 0.291215 0.573564 Ge\n0.926436 0.944825 0.791215 Ge\n0.555175 0.291215 0.926436 Ge\n0.573564 0.444825 0.791215 Ge\n0.444825 0.708785 0.073564 Ge\n0.426436 0.555175 0.208785 Ge\n0.426436 0.944825 0.708785 Ge\n0.573564 0.055175 0.291215 Ge\n0.926436 0.555175 0.291215 Ge\n0.073564 0.444825 0.708785 Ge\n0.208785 0.073564 0.055175 Ge\n0.791215 0.926436 0.944825 Ge\n0.708785 0.426436 0.944825 Ge\n0.291215 0.573564 0.055175 Ge\n0.291215 0.926436 0.555175 Ge\n0.708785 0.073564 0.444825 Ge\n0.791215 0.573564 0.444825 Ge\n0.208785 0.426436 0.555175 Ge\n0.204341 0.204341 0.204341 Ge\n0.795659 0.795659 0.795659 Ge\n0.295659 0.795659 0.704341 Ge\n0.795659 0.704341 0.295659 Ge\n0.704341 0.204341 0.295659 Ge\n0.204341 0.295659 0.704341 Ge\n0.704341 0.295659 0.795659 Ge\n0.295659 0.704341 0.204341 Ge\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Na",
"Ge"
],
"chemical_system": "Ge-K-Na",
"density": 2.683571819704141,
"density_atomic": 0.029457072629566903,
"volume": 2172.6530943798325,
"volume_molar": 20.44378555782018,
"formula_full": "K28 Na4 Ge32",
"formula_reduced": "K7NaGe8",
"formula_anonymous": "AB7C8",
"energy": -194.82745626,
"energy_per_atom": -3.0441790040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.82745626,
"band_gap": 1.3336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.300000Z",
"spacegroup": 205
}
]
}