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{
"id": "jvasp-98185",
"created_at": "2022-09-04T14:38:11.167609Z",
"updated_at": "2022-09-04T14:38:11.167633Z",
"structure_string": "Er4 Mn8\n1.0\n5.028263 -0.000000 0.000000\n-2.514131 4.354603 -0.000000\n0.000000 -0.000000 8.280937\nEr Mn\n4 8\ndirect\n0.333333 0.666666 0.437095 Er\n0.666666 0.333333 0.937095 Er\n0.666666 0.333333 0.562906 Er\n0.333333 0.666666 0.062906 Er\n0.169083 0.338167 0.750000 Mn\n0.830916 0.169083 0.250000 Mn\n0.338167 0.169083 0.250000 Mn\n0.661833 0.830916 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.830916 0.661833 0.250000 Mn\n0.169083 0.830916 0.750000 Mn\n",
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{
"id": "jvasp-98186",
"created_at": "2022-09-04T14:37:40.823862Z",
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"structure_string": "La1 Si2 Au2\n1.0\n4.111011 -0.000000 -1.611287\n-0.631535 4.062213 -1.611287\n-0.020690 -0.024155 5.997239\nLa Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.615229 0.615228 0.230456 Si\n0.384772 0.384772 0.769544 Si\n0.250001 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
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{
"id": "jvasp-98189",
"created_at": "2022-09-04T14:35:51.091164Z",
"updated_at": "2022-09-04T14:35:51.091191Z",
"structure_string": "Hf2 Ge4\n1.0\n3.782845 -0.000000 0.000000\n0.000000 3.705666 -0.942322\n-0.000000 0.000937 7.761080\nHf Ge\n2 4\ndirect\n0.250000 0.894254 0.788506 Hf\n0.749999 0.105748 0.211495 Hf\n0.250000 0.560765 0.121529 Ge\n0.749999 0.439237 0.878471 Ge\n0.749999 0.749707 0.499412 Ge\n0.250000 0.250295 0.500588 Ge\n",
"nsites": 6,
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"elements": [
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},
{
"id": "jvasp-98190",
"created_at": "2022-09-04T14:35:57.339617Z",
"updated_at": "2022-09-04T14:35:57.339635Z",
"structure_string": "Nb10 Si6\n1.0\n5.962120 -0.000000 -2.884644\n-1.395671 5.796336 -2.884639\n-0.004806 -0.006092 7.593785\nNb Si\n10 6\ndirect\n0.184539 0.016125 0.700688 Nb\n0.016148 0.516126 0.700688 Nb\n0.684547 0.184566 0.700697 Nb\n0.983852 0.483875 0.299314 Nb\n0.516149 0.684566 0.700697 Nb\n0.815461 0.983876 0.299314 Nb\n0.483851 0.315435 0.299304 Nb\n0.315453 0.815435 0.299304 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.629557 0.129573 0.999990 Si\n0.870432 0.629574 0.999991 Si\n0.129568 0.370427 0.000011 Si\n0.370443 0.870428 0.000011 Si\n0.750000 0.750001 0.500001 Si\n0.249999 0.250000 0.500000 Si\n",
"nsites": 16,
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"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 6.950540138652976,
"density_atomic": 0.06101751580385164,
"volume": 262.2197870433464,
"volume_molar": 9.8695279227016,
"formula_full": "Nb10 Si6",
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"formula_anonymous": "A3B5",
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"spacegroup": 140
},
{
"id": "jvasp-98192",
"created_at": "2022-09-04T14:35:59.061733Z",
"updated_at": "2022-09-04T14:35:59.061755Z",
"structure_string": "Ba2 Yb1 Sb1 O6\n1.0\n5.694782 0.000000 3.287884\n1.898261 5.369092 3.287884\n0.000000 0.000000 6.575767\nYb Ba Sb O\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500000 -0.000000 -0.000000 O\n-0.000000 -0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Ba",
"Sb",
"O"
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"density": 5.495920250044642,
"density_atomic": 0.04973654740149065,
"volume": 201.05939238758438,
"volume_molar": 12.108079620781055,
"formula_full": "Ba2 Yb1 Sb1 O6",
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{
"id": "jvasp-98193",
"created_at": "2022-09-04T14:36:02.941113Z",
"updated_at": "2022-09-04T14:36:02.941143Z",
"structure_string": "Er4 B16 Rh16\n1.0\n6.870672 0.000000 -3.092204\n-1.391673 6.728252 -3.092204\n-0.018826 -0.023118 9.137359\nEr B Rh\n4 16 16\ndirect\n0.125000 0.375000 0.250000 Er\n0.875000 0.625000 0.750000 Er\n0.625000 0.875000 0.250001 Er\n0.374999 0.125000 0.750000 Er\n0.930547 0.872029 0.585269 B\n0.627970 0.569452 0.914732 B\n0.786760 0.069453 0.914732 B\n0.345279 0.786761 0.414732 B\n0.069452 0.127971 0.414732 B\n0.372029 0.430547 0.085269 B\n0.872029 0.654721 0.085269 B\n0.154721 0.372029 0.585268 B\n0.430547 0.713239 0.585269 B\n0.127970 0.345279 0.914732 B\n0.213239 0.930547 0.085269 B\n0.654721 0.213239 0.585269 B\n0.569452 0.286761 0.414732 B\n0.286761 0.845279 0.914732 B\n0.845279 0.627970 0.414732 B\n0.713239 0.154721 0.085269 B\n0.964965 0.176867 0.622660 Rh\n0.323133 0.535034 0.877340 Rh\n0.054207 0.035035 0.877340 Rh\n0.342305 0.054207 0.377340 Rh\n0.035035 0.823133 0.377340 Rh\n0.676867 0.464965 0.122660 Rh\n0.464965 0.445793 0.622660 Rh\n0.157694 0.676867 0.622660 Rh\n0.823132 0.342305 0.877340 Rh\n0.945793 0.964965 0.122661 Rh\n0.657694 0.945792 0.622660 Rh\n0.176867 0.657694 0.122660 Rh\n0.535035 0.554207 0.377341 Rh\n0.554207 0.842305 0.877341 Rh\n0.445793 0.157694 0.122660 Rh\n0.842305 0.323133 0.377341 Rh\n",
"nsites": 36,
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],
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"density": 9.805635519046612,
"density_atomic": 0.08542628189129996,
"volume": 421.4159764767467,
"volume_molar": 7.049517580155049,
"formula_full": "Er4 B16 Rh16",
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"formula_anonymous": "AB4C4",
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"spacegroup": 142
},
{
"id": "jvasp-98194",
"created_at": "2022-09-04T14:36:08.865199Z",
"updated_at": "2022-09-04T14:36:08.865226Z",
"structure_string": "K4 Na4 Li8 S8 O32\n1.0\n4.932380 0.000000 0.000000\n0.000000 7.736613 0.000000\n0.000000 0.000000 18.826173\nK Na Li S O\n4 4 8 8 32\ndirect\n0.003170 0.052133 0.071818 K\n-0.003170 0.552133 0.428182 K\n0.496830 0.947867 0.571818 K\n0.503170 0.447867 0.928182 K\n0.516781 0.249012 0.725718 Na\n0.483219 0.749012 0.774282 Na\n0.983219 0.750987 0.225718 Na\n0.016781 0.250988 0.274282 Na\n0.010728 0.749363 0.908528 Li\n0.489272 0.250636 0.408528 Li\n0.961812 0.606142 0.637929 Li\n0.538188 0.393858 0.137929 Li\n0.038188 0.106142 0.862070 Li\n0.461812 0.893858 0.362070 Li\n0.989272 0.249363 0.591472 Li\n0.510728 0.750636 0.091472 Li\n0.512908 0.953430 0.942485 S\n0.012908 0.546569 0.057515 S\n0.032343 0.969354 0.708707 S\n0.532343 0.530645 0.291293 S\n0.967657 0.469354 0.791293 S\n0.487092 0.453431 0.557515 S\n0.987092 0.046569 0.442485 S\n0.467657 0.030646 0.208707 S\n0.850704 0.472654 0.718495 O\n0.230530 0.531128 0.289235 O\n0.690295 0.033583 0.425458 O\n0.149296 0.972654 0.781505 O\n0.649296 0.527345 0.218495 O\n0.730530 0.968872 0.710765 O\n0.350704 0.027346 0.281505 O\n0.769470 0.031128 0.210765 O\n0.269470 0.468872 0.789235 O\n0.634190 0.688813 0.328357 O\n0.809705 0.966417 0.925458 O\n0.309705 0.533583 0.074542 O\n0.516246 0.430908 0.479422 O\n0.016246 0.069092 0.520577 O\n0.483754 0.930908 0.020577 O\n0.983754 0.569092 0.979422 O\n0.629028 0.613983 0.579496 O\n0.129028 0.886016 0.420504 O\n0.370972 0.113983 0.920504 O\n0.190295 0.466417 0.574542 O\n0.870972 0.386017 0.079496 O\n0.102485 0.198921 0.404684 O\n0.397515 0.801079 0.904684 O\n0.897515 0.698921 0.095315 O\n0.630615 0.374584 0.330100 O\n0.130615 0.125415 0.669900 O\n0.369385 0.874584 0.169900 O\n0.865810 0.311187 0.828357 O\n0.365810 0.188813 0.171643 O\n0.134190 0.811187 0.671642 O\n0.602485 0.301079 0.595315 O\n0.869385 0.625415 0.830100 O\n",
"nsites": 56,
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"elements": [
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"Na",
"Li",
"S",
"O"
],
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"density": 2.478727544982546,
"density_atomic": 0.07795044171256747,
"volume": 718.4051657653591,
"volume_molar": 7.7256018409823675,
"formula_full": "K4 Na4 Li8 S8 O32",
"formula_reduced": "KNaLi2(SO4)2",
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{
"id": "jvasp-98195",
"created_at": "2022-09-04T14:36:12.100753Z",
"updated_at": "2022-09-04T14:36:12.100780Z",
"structure_string": "Li12 In8 P12 O48\n1.0\n8.594864 0.000000 0.008211\n0.000000 8.951855 0.000000\n0.011775 0.000000 12.276505\nLi In P O\n12 8 12 48\ndirect\n0.825444 0.214258 0.179316 Li\n0.415571 0.583395 0.183460 Li\n0.084429 0.083394 0.316540 Li\n0.915570 0.916606 0.683460 Li\n0.065720 0.508666 0.652303 Li\n0.434279 0.008666 0.847696 Li\n0.584428 0.416606 0.816540 Li\n0.565720 0.991334 0.152304 Li\n0.325444 0.285742 0.679316 Li\n0.174555 0.785743 0.820684 Li\n0.674555 0.714258 0.320684 Li\n0.934279 0.491334 0.347696 Li\n0.740924 0.035337 0.397507 In\n0.736177 0.469711 0.601695 In\n0.763821 0.969711 0.898304 In\n0.240923 0.464663 0.897506 In\n0.259075 0.964664 0.602493 In\n0.759075 0.535337 0.102493 In\n0.236178 0.030289 0.101695 In\n0.263822 0.530290 0.398304 In\n0.609532 0.122873 0.657463 P\n0.454071 0.753179 0.990887 P\n0.045927 0.253179 0.509113 P\n0.890466 0.622874 0.842536 P\n0.390467 0.877127 0.342537 P\n0.109533 0.377127 0.157463 P\n0.884688 0.887778 0.154639 P\n0.954071 0.746821 0.490887 P\n0.615311 0.387778 0.345360 P\n0.384688 0.612222 0.654639 P\n0.115310 0.112222 0.845360 P\n0.545928 0.246821 0.009113 P\n0.878542 0.606109 0.965704 O\n0.621457 0.106109 0.534295 O\n0.087152 0.366590 0.417685 O\n0.412848 0.866590 0.082315 O\n0.378542 0.893891 0.465705 O\n0.912847 0.633411 0.582315 O\n0.587151 0.133410 0.917684 O\n0.549963 0.827459 0.899080 O\n0.455495 0.377759 0.399957 O\n0.940817 0.422107 0.196223 O\n0.559182 0.922107 0.303776 O\n0.384156 0.706545 0.315166 O\n0.115843 0.206545 0.184833 O\n0.615843 0.293455 0.684833 O\n0.884156 0.793456 0.815166 O\n0.121457 0.393891 0.034295 O\n0.044505 0.877759 0.100043 O\n0.544504 0.622242 0.600042 O\n0.955494 0.122242 0.899957 O\n0.950036 0.327459 0.600919 O\n0.450036 0.172542 0.100920 O\n0.049963 0.672542 0.399080 O\n0.960123 0.127057 0.448444 O\n0.539876 0.627057 0.051555 O\n0.039876 0.872944 0.551555 O\n0.460123 0.372943 0.948444 O\n0.888259 0.002076 0.251113 O\n0.611740 0.502076 0.248887 O\n0.111740 0.997924 0.748886 O\n0.388259 0.497924 0.751113 O\n0.676782 0.234883 0.304113 O\n0.823217 0.734884 0.195886 O\n0.323217 0.765117 0.695886 O\n0.176782 0.265117 0.804113 O\n0.761342 0.954809 0.074165 O\n0.738657 0.454809 0.425835 O\n0.238657 0.045192 0.925835 O\n0.440817 0.077893 0.696223 O\n0.731305 0.029625 0.718991 O\n0.768694 0.529625 0.781008 O\n0.268694 0.970376 0.281008 O\n0.231305 0.470376 0.218992 O\n0.800161 0.807762 0.441009 O\n0.699838 0.307762 0.058991 O\n0.199838 0.192238 0.558991 O\n0.300161 0.692238 0.941009 O\n0.059182 0.577893 0.803776 O\n0.261342 0.545192 0.574165 O\n",
"nsites": 80,
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"elements": [
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],
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"density_atomic": 0.08469613491237449,
"volume": 944.5531379060798,
"volume_molar": 7.11028993971263,
"formula_full": "Li12 In8 P12 O48",
"formula_reduced": "Li3In2(PO4)3",
"formula_anonymous": "A2B3C3D12",
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"spacegroup": 14
},
{
"id": "jvasp-98197",
"created_at": "2022-09-04T14:36:14.416064Z",
"updated_at": "2022-09-04T14:36:14.416097Z",
"structure_string": "Ba12 Si16\n1.0\n8.566178 0.000000 0.000000\n0.000000 8.566178 0.000000\n0.000000 0.000000 11.868058\nBa Si\n12 16\ndirect\n0.334911 0.334911 0.000000 Ba\n0.834911 0.165090 0.500000 Ba\n0.665090 0.665090 0.000000 Ba\n0.000000 0.000000 0.169496 Ba\n0.500000 0.500000 0.669496 Ba\n0.500000 0.500000 0.330504 Ba\n0.000000 0.000000 0.830504 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.165090 0.834911 0.500000 Ba\n0.401190 0.199111 0.500000 Si\n0.800889 0.598810 0.500000 Si\n0.799911 0.799911 0.646113 Si\n0.598810 0.800889 0.500000 Si\n0.098810 0.699111 0.000000 Si\n0.300889 0.901190 0.000000 Si\n0.699111 0.098810 0.000000 Si\n0.200089 0.200089 0.353887 Si\n0.299911 0.700090 0.853887 Si\n0.700090 0.299911 0.853887 Si\n0.700090 0.299911 0.146113 Si\n0.299911 0.700090 0.146113 Si\n0.799911 0.799911 0.353887 Si\n0.200089 0.200089 0.646113 Si\n0.901190 0.300889 0.000000 Si\n0.199111 0.401190 0.500000 Si\n",
"nsites": 28,
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"volume": 870.8710408080744,
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"formula_full": "Ba12 Si16",
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{
"id": "jvasp-98198",
"created_at": "2022-09-04T14:36:17.190018Z",
"updated_at": "2022-09-04T14:36:17.190051Z",
"structure_string": "Cd9 Au9\n1.0\n8.268347 0.000001 -0.000000\n-4.134175 7.160598 -0.000000\n0.000000 0.000000 5.903079\nCd Au\n9 9\ndirect\n0.333358 0.314415 0.213086 Cd\n0.333334 0.666667 0.646198 Cd\n0.666667 0.333333 0.500359 Cd\n0.333339 0.980062 0.914413 Cd\n0.000000 0.000000 0.500364 Cd\n0.646724 0.666662 0.914413 Cd\n0.685585 0.018942 0.213086 Cd\n0.981059 0.666643 0.213086 Cd\n0.019939 0.353276 0.914413 Cd\n0.333334 0.666667 0.153716 Au\n0.333305 0.308503 0.712811 Au\n0.975199 0.666695 0.712811 Au\n0.691497 0.024802 0.712811 Au\n0.644769 0.666684 0.416104 Au\n0.021915 0.355231 0.416104 Au\n0.333317 0.978085 0.416104 Au\n0.666667 0.333333 0.994043 Au\n0.000000 0.000000 0.994084 Au\n",
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"elements": [
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"volume": 349.4995436796319,
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"formula_full": "Cd9 Au9",
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{
"id": "jvasp-98199",
"created_at": "2022-09-04T14:36:20.105325Z",
"updated_at": "2022-09-04T14:36:20.105360Z",
"structure_string": "Sr12 Ga8 N16\n1.0\n5.977340 -0.000000 0.000000\n0.000000 9.528925 0.000000\n0.000000 0.000000 10.318592\nSr Ga N\n12 8 16\ndirect\n0.890417 0.087153 0.654749 Sr\n0.250000 0.596635 0.500000 Sr\n0.250000 0.903364 0.000000 Sr\n0.750000 0.096635 0.000000 Sr\n0.390417 0.587153 0.845251 Sr\n0.750000 0.403365 0.500000 Sr\n0.109583 0.587153 0.154749 Sr\n0.109583 0.912846 0.345251 Sr\n0.609583 0.412847 0.154749 Sr\n0.609583 0.087153 0.345251 Sr\n0.390417 0.912846 0.654749 Sr\n0.890417 0.412847 0.845251 Sr\n0.158575 0.250000 0.250000 Ga\n0.250000 0.270615 0.500000 Ga\n0.750000 0.770615 0.000000 Ga\n0.750000 0.729384 0.500000 Ga\n0.250000 0.229384 0.000000 Ga\n0.341425 0.250000 0.750000 Ga\n0.658575 0.750000 0.250000 Ga\n0.841425 0.750000 0.750000 Ga\n0.875001 0.622639 0.352639 N\n0.495121 0.331948 0.905481 N\n0.004879 0.168052 0.405482 N\n0.004879 0.331948 0.094518 N\n0.504879 0.831948 0.405482 N\n0.504879 0.668051 0.094518 N\n0.995121 0.831948 0.594518 N\n0.995121 0.668051 0.905481 N\n0.124999 0.122639 0.852639 N\n0.375001 0.377361 0.352639 N\n0.375001 0.122639 0.147361 N\n0.875001 0.877360 0.147361 N\n0.624999 0.622639 0.647361 N\n0.624999 0.877360 0.852639 N\n0.124999 0.377361 0.647361 N\n0.495121 0.168052 0.594518 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"N"
],
"chemical_system": "Ga-N-Sr",
"density": 5.179856370958122,
"density_atomic": 0.06125339878347186,
"volume": 587.7224891186603,
"volume_molar": 9.831520992472614,
"formula_full": "Sr12 Ga8 N16",
"formula_reduced": "Sr3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.2835862866666665,
"spacegroup": 52
},
{
"id": "jvasp-9820",
"created_at": "2022-09-04T14:38:30.649655Z",
"updated_at": "2022-09-04T14:38:30.649671Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.920767 -0.000129 -0.000106\n0.000285 7.551685 -0.136918\n0.000431 1.052978 7.750808\nMg Cr O\n4 4 8\ndirect\n0.749994 0.962147 0.169548 Mg\n0.250005 0.037852 0.830451 Mg\n0.249996 0.316511 0.064210 Mg\n0.750003 0.683488 0.935789 Mg\n0.250005 0.808909 0.562040 Cr\n0.249991 0.601163 0.281215 Cr\n0.750008 0.398837 0.718785 Cr\n0.749994 0.191090 0.437959 Cr\n0.249999 0.244146 0.615054 O\n0.250014 0.517303 0.840072 O\n0.749985 0.482696 0.159928 O\n0.750000 0.755854 0.384945 O\n0.750010 0.878803 0.718617 O\n0.249998 0.831352 0.043900 O\n0.249989 0.121196 0.281382 O\n0.750002 0.168647 0.956099 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.19740593405073,
"density_atomic": 0.09336063789698085,
"volume": 171.37843485661764,
"volume_molar": 6.450406612094011,
"formula_full": "Mg4 Cr4 O8",
"formula_reduced": "MgCrO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6501733625000004,
"spacegroup": 11
}
]
}