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=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12167",
"results": [
{
"id": "mp-1067042",
"created_at": "2022-09-04T14:39:20.820079Z",
"structure_string": "Li1 Mg2 Si1\n1.0\n0.000000 3.311008 3.311008\n3.311008 0.000000 3.311008\n3.311008 3.311008 0.000000\nLi Mg Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.9130849792144922,
"density_atomic": 0.055099709024900426,
"volume": 72.59566467387944,
"volume_molar": 10.929532780796539,
"formula_full": "Li1 Mg2 Si1",
"formula_reduced": "LiMg2Si",
"formula_anonymous": "ABC2",
"energy": -10.65533488,
"energy_per_atom": -2.66383372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.72633488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.121000Z",
"spacegroup": 225
},
{
"id": "mp-1093",
"created_at": "2022-09-04T14:39:20.969545Z",
"structure_string": "Th1 Ge1\n1.0\n0.000000 3.043514 3.043514\n3.043514 0.000000 3.043514\n3.043514 3.043514 0.000000\nTh Ge\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Th",
"Ge"
],
"chemical_system": "Ge-Th",
"density": 8.972931905191997,
"density_atomic": 0.0354710535977779,
"volume": 56.38400321227817,
"volume_molar": 16.977620197831566,
"formula_full": "Th1 Ge1",
"formula_reduced": "ThGe",
"formula_anonymous": "AB",
"energy": -13.57048955,
"energy_per_atom": -6.785244775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.57048955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008815,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.668000Z",
"spacegroup": 225
},
{
"id": "mp-769108",
"created_at": "2022-09-04T14:39:20.972589Z",
"structure_string": "Ni6 P24\n1.0\n14.020018 0.000000 0.000000\n0.000000 4.791810 0.000000\n0.000000 1.408697 6.868453\nNi P\n6 24\ndirect\n0.500000 0.000000 0.500000 Ni\n0.669943 0.860488 0.883348 Ni\n0.000000 0.000000 0.000000 Ni\n0.830057 0.860488 0.383348 Ni\n0.169943 0.139512 0.616652 Ni\n0.330057 0.139512 0.116652 Ni\n0.272395 0.921664 0.871118 P\n0.227605 0.921664 0.371118 P\n0.051923 0.790923 0.753263 P\n0.384557 0.742205 0.702657 P\n0.448077 0.790923 0.253263 P\n0.607265 0.645233 0.640716 P\n0.945523 0.624118 0.573631 P\n0.782247 0.500061 0.957229 P\n0.115443 0.742205 0.202657 P\n0.892735 0.645233 0.140716 P\n0.282247 0.499939 0.542771 P\n0.554477 0.624118 0.073631 P\n0.445523 0.375882 0.926369 P\n0.717753 0.500061 0.457229 P\n0.107265 0.354767 0.859284 P\n0.884557 0.257795 0.797343 P\n0.217753 0.499939 0.042771 P\n0.054477 0.375882 0.426369 P\n0.392735 0.354767 0.359284 P\n0.551923 0.209077 0.746737 P\n0.615443 0.257795 0.297343 P\n0.948077 0.209077 0.246737 P\n0.772395 0.078336 0.628882 P\n0.727605 0.078336 0.128882 P\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Ni",
"P"
],
"chemical_system": "Ni-P",
"density": 3.9424532623804573,
"density_atomic": 0.06501508927328485,
"volume": 461.43134363621044,
"volume_molar": 9.262681674843966,
"formula_full": "Ni6 P24",
"formula_reduced": "NiP4",
"formula_anonymous": "AB4",
"energy": -169.51373566,
"energy_per_atom": -5.650457855333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.51373566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.545000Z",
"spacegroup": 14
},
{
"id": "mp-754848",
"created_at": "2022-09-04T14:39:20.816544Z",
"structure_string": "Na8 Sn4 O12\n1.0\n0.000000 4.651601 9.673888\n3.321735 0.000000 9.673888\n3.321735 4.651601 0.000000\nNa Sn O\n8 4 12\ndirect\n0.995192 0.995192 0.504808 Na\n0.421920 0.421920 0.578080 Na\n0.828080 0.828080 0.671920 Na\n0.254808 0.254808 0.745192 Na\n0.745192 0.745192 0.254808 Na\n0.671920 0.671920 0.828080 Na\n0.578080 0.578080 0.421920 Na\n0.504808 0.504808 0.995192 Na\n0.915739 0.915739 0.084261 Sn\n0.334261 0.334261 0.165739 Sn\n0.165739 0.165739 0.334261 Sn\n0.084261 0.084261 0.915739 Sn\n0.151863 0.664507 0.307197 O\n0.664507 0.151863 0.876432 O\n0.098137 0.585493 0.942803 O\n0.585493 0.098137 0.373568 O\n0.041549 0.458451 0.458451 O\n0.458451 0.041549 0.041549 O\n0.373568 0.942803 0.585493 O\n0.942803 0.373568 0.098137 O\n0.876432 0.307197 0.664507 O\n0.307197 0.876432 0.151863 O\n0.208451 0.791549 0.791549 O\n0.791549 0.208451 0.208451 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 4.725557521345708,
"density_atomic": 0.08028099625919975,
"volume": 298.94995227154686,
"volume_molar": 7.50132788656057,
"formula_full": "Na8 Sn4 O12",
"formula_reduced": "Na2SnO3",
"formula_anonymous": "AB2C3",
"energy": -135.63715021000002,
"energy_per_atom": -5.651547925416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.39315021000002,
"band_gap": 2.7580000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.412000Z",
"spacegroup": 70
},
{
"id": "mp-631352",
"created_at": "2022-09-04T14:39:20.822649Z",
"structure_string": "Nb1 Sn1 Ru1\n1.0\n0.000000 3.141978 3.141978\n3.141978 0.000000 3.141978\n3.141978 3.141978 0.000000\nNb Sn Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nb",
"Sn",
"Ru"
],
"chemical_system": "Nb-Ru-Sn",
"density": 8.369868735990975,
"density_atomic": 0.04835950419869231,
"volume": 62.03537545947634,
"volume_molar": 12.45285877054721,
"formula_full": "Nb1 Sn1 Ru1",
"formula_reduced": "NbSnRu",
"formula_anonymous": "ABC",
"energy": -21.52089678,
"energy_per_atom": -7.173632260000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.52089678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.438000Z",
"spacegroup": 216
},
{
"id": "mp-1226184",
"created_at": "2022-09-04T14:39:20.829374Z",
"structure_string": "Cu7 S4 N1\n1.0\n3.779857 0.000000 0.000000\n1.835188 7.167856 0.000000\n1.880593 0.263703 7.195389\nCu S N\n7 4 1\ndirect\n0.222813 0.168392 0.872516 Cu\n0.252336 0.831545 0.125873 Cu\n0.641190 0.120981 0.150655 Cu\n0.900025 0.897233 0.854304 Cu\n0.936678 0.579355 0.011772 Cu\n0.064428 0.076094 0.402808 Cu\n0.538519 0.914384 0.607914 Cu\n0.483162 0.680408 0.845794 S\n0.047526 0.301396 0.153040 S\n0.805184 0.174226 0.690137 S\n0.657647 0.832449 0.311580 S\n0.248493 0.499536 0.501606 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"S",
"N"
],
"chemical_system": "Cu-N-S",
"density": 5.0007356704031745,
"density_atomic": 0.06155485694981633,
"volume": 194.9480608781726,
"volume_molar": 9.783372195811708,
"formula_full": "Cu7 S4 N1",
"formula_reduced": "Cu7S4N",
"formula_anonymous": "AB4C7",
"energy": -50.15655738,
"energy_per_atom": -4.179713115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.78355738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.212000Z",
"spacegroup": 1
},
{
"id": "mp-1112209",
"created_at": "2022-09-04T14:39:20.859155Z",
"structure_string": "K2 Al1 Hg1 F6\n1.0\n0.000000 4.394579 4.394579\n4.394579 0.000000 4.394579\n4.394579 4.394579 0.000000\nK Al Hg F\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 Al\n0.500000 0.500000 0.500000 Hg\n0.790970 0.209030 0.209030 F\n0.209030 0.209030 0.790970 F\n0.209030 0.790970 0.790970 F\n0.209030 0.790970 0.209030 F\n0.790970 0.209030 0.790970 F\n0.790970 0.790970 0.209030 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"Hg",
"F"
],
"chemical_system": "Al-F-Hg-K",
"density": 4.1064527746033805,
"density_atomic": 0.05891395465791298,
"volume": 169.73907214454596,
"volume_molar": 10.221925849262508,
"formula_full": "K2 Al1 Hg1 F6",
"formula_reduced": "K2AlHgF6",
"formula_anonymous": "ABC2D6",
"energy": -47.30293675,
"energy_per_atom": -4.730293675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.53093675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6553929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.455000Z",
"spacegroup": 225
},
{
"id": "mp-1188468",
"created_at": "2022-09-04T14:39:20.865762Z",
"structure_string": "Cu12 Pd1 N4\n1.0\n7.446675 0.000000 0.000000\n0.000000 7.446675 0.000000\n0.000000 0.000000 3.936289\nCu Pd N\n12 1 4\ndirect\n0.250857 0.500000 0.000000 Cu\n0.749143 0.500000 0.000000 Cu\n0.500000 0.749143 0.000000 Cu\n0.500000 0.250857 0.000000 Cu\n0.256084 0.000000 0.000000 Cu\n0.743916 0.000000 0.000000 Cu\n0.000000 0.743916 0.000000 Cu\n0.000000 0.256084 0.000000 Cu\n0.251241 0.251241 0.500000 Cu\n0.748759 0.748759 0.500000 Cu\n0.251241 0.748759 0.500000 Cu\n0.748759 0.251241 0.500000 Cu\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Cu",
"Pd",
"N"
],
"chemical_system": "Cu-N-Pd",
"density": 7.036853184546723,
"density_atomic": 0.07788200879725098,
"volume": 218.27891014285257,
"volume_molar": 7.732390128350882,
"formula_full": "Cu12 Pd1 N4",
"formula_reduced": "Cu12PdN4",
"formula_anonymous": "AB4C12",
"energy": -81.48172722,
"energy_per_atom": -4.7930427776470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.03772722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.907000Z",
"spacegroup": 123
},
{
"id": "mp-1216662",
"created_at": "2022-09-04T14:39:20.871408Z",
"structure_string": "U2 As1 Se1\n1.0\n4.076537 0.000000 0.000000\n0.000000 4.076537 0.000000\n0.000000 0.000000 5.751611\nU As Se\n2 1 1\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"U",
"As",
"Se"
],
"chemical_system": "As-Se-U",
"density": 10.94398782209426,
"density_atomic": 0.0418492528460297,
"volume": 95.58115684207456,
"volume_molar": 14.390079512665254,
"formula_full": "U2 As1 Se1",
"formula_reduced": "U2AsSe",
"formula_anonymous": "ABC2",
"energy": -34.68590603,
"energy_per_atom": -8.6714765075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.21390603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0637262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.494000Z",
"spacegroup": 123
},
{
"id": "mp-1194580",
"created_at": "2022-09-04T14:39:21.052914Z",
"structure_string": "Rb4 Na8 B24 Cl4 O40\n1.0\n8.403083 0.000000 0.000000\n0.000000 9.738730 0.000000\n0.000000 0.000000 12.874379\nRb Na B Cl O\n4 8 24 4 40\ndirect\n0.520012 0.252268 0.237987 Rb\n0.979988 0.747732 0.737987 Rb\n0.020012 0.247732 0.762013 Rb\n0.479988 0.752268 0.262013 Rb\n0.729477 0.003338 0.464737 Na\n0.770523 0.996662 0.964737 Na\n0.229477 0.496662 0.535263 Na\n0.270523 0.503338 0.035263 Na\n0.539654 0.220017 0.742323 Na\n0.960346 0.779983 0.242323 Na\n0.039654 0.279983 0.257677 Na\n0.460346 0.720017 0.757677 Na\n0.451480 0.238643 0.977823 B\n0.048520 0.761357 0.477823 B\n0.951480 0.261357 0.022177 B\n0.548520 0.738643 0.522177 B\n0.541442 0.265623 0.512975 B\n0.958558 0.734377 0.012975 B\n0.041442 0.234377 0.487025 B\n0.458558 0.765623 0.987025 B\n0.800190 0.504731 0.272928 B\n0.699810 0.495269 0.772928 B\n0.300190 0.995269 0.727072 B\n0.199810 0.004731 0.227072 B\n0.791791 0.367275 0.439114 B\n0.708209 0.632725 0.939114 B\n0.291791 0.132725 0.560886 B\n0.208209 0.867275 0.060886 B\n0.882860 0.500606 0.078359 B\n0.617140 0.499394 0.578359 B\n0.382860 0.999394 0.921641 B\n0.117140 0.000606 0.421641 B\n0.208390 0.135613 0.059541 B\n0.291610 0.864387 0.559541 B\n0.708390 0.364387 0.940459 B\n0.791610 0.635613 0.440459 B\n0.258511 0.487005 0.304337 Cl\n0.241489 0.512995 0.804337 Cl\n0.758511 0.012995 0.695663 Cl\n0.741489 0.987005 0.195663 Cl\n0.718540 0.501357 0.479891 O\n0.781460 0.498643 0.979891 O\n0.218540 0.998643 0.520109 O\n0.281460 0.001357 0.020109 O\n0.778698 0.504568 0.167680 O\n0.721302 0.495432 0.667680 O\n0.278698 0.995432 0.832320 O\n0.221302 0.004568 0.332320 O\n0.312592 0.250462 0.033721 O\n0.187408 0.749538 0.533721 O\n0.812592 0.249538 0.966279 O\n0.687408 0.750462 0.466279 O\n0.677879 0.255316 0.454069 O\n0.822121 0.744684 0.954069 O\n0.177879 0.244684 0.545931 O\n0.322121 0.755316 0.045931 O\n0.486507 0.122846 0.920390 O\n0.013493 0.877154 0.420390 O\n0.986507 0.377154 0.079610 O\n0.513493 0.622846 0.579610 O\n0.550818 0.349095 0.984959 O\n0.949182 0.650905 0.484959 O\n0.050818 0.150905 0.015041 O\n0.449182 0.849095 0.515041 O\n0.813605 0.382228 0.325344 O\n0.686395 0.617772 0.825344 O\n0.313605 0.117772 0.674656 O\n0.186395 0.882228 0.174656 O\n0.441844 0.155516 0.507930 O\n0.058156 0.844484 0.007930 O\n0.941844 0.344484 0.492070 O\n0.558156 0.655516 0.992070 O\n0.796034 0.627581 0.325487 O\n0.703966 0.372419 0.825487 O\n0.296034 0.872419 0.674513 O\n0.203966 0.127581 0.174513 O\n0.510741 0.378464 0.574876 O\n0.989259 0.621536 0.074876 O\n0.010741 0.121536 0.425124 O\n0.489259 0.878464 0.925124 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Na",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Na-O-Rb",
"density": 2.4698028449009533,
"density_atomic": 0.07593162922644352,
"volume": 1053.579395240207,
"volume_molar": 7.93100427496525,
"formula_full": "Rb4 Na8 B24 Cl4 O40",
"formula_reduced": "RbNa2B6ClO10",
"formula_anonymous": "ABC2D6E10",
"energy": -598.55109465,
"energy_per_atom": -7.481888683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.61509465,
"band_gap": 5.1287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.393000Z",
"spacegroup": 19
},
{
"id": "mp-1227115",
"created_at": "2022-09-04T14:39:20.866842Z",
"structure_string": "Ca2 Nd2 Al6 O14\n1.0\n5.489727 -5.569177 0.000000\n5.489727 5.569177 0.000000\n0.000000 0.000000 5.163759\nCa Nd Al O\n2 2 6 14\ndirect\n0.659725 0.659725 0.483908 Ca\n0.340275 0.340275 0.483908 Ca\n0.836586 0.163414 0.509479 Nd\n0.163414 0.836586 0.509479 Nd\n0.854639 0.854639 0.040834 Al\n0.641658 0.358342 0.957584 Al\n0.145361 0.145361 0.040834 Al\n0.358342 0.641658 0.957584 Al\n0.500000 0.000000 0.004179 Al\n0.000000 0.500000 0.004179 Al\n0.663333 0.913892 0.199505 O\n0.840368 0.407122 0.803821 O\n0.336667 0.086108 0.199505 O\n0.159632 0.592878 0.803821 O\n0.407122 0.840368 0.803821 O\n0.086108 0.336667 0.199505 O\n0.592878 0.159632 0.803821 O\n0.913892 0.663333 0.199505 O\n0.863054 0.863054 0.702419 O\n0.645043 0.354957 0.294867 O\n0.136946 0.136946 0.702419 O\n0.354957 0.645043 0.294867 O\n0.500000 0.500000 0.811164 O\n0.000000 0.000000 0.188996 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Al",
"O"
],
"chemical_system": "Al-Ca-Nd-O",
"density": 3.968099950721502,
"density_atomic": 0.07601048653009108,
"volume": 315.74590685587657,
"volume_molar": 7.9227762311664085,
"formula_full": "Ca2 Nd2 Al6 O14",
"formula_reduced": "CaNdAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -190.44259375,
"energy_per_atom": -7.935108072916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.82459375,
"band_gap": 4.2799000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.694000Z",
"spacegroup": 35
},
{
"id": "mp-18282",
"created_at": "2022-09-04T14:39:20.875065Z",
"structure_string": "Sc2 Zn2 Mo6 O16\n1.0\n3.159030 -5.471601 0.000000\n3.159030 5.471601 0.000000\n0.000000 0.000000 9.618822\nSc Zn Mo O\n2 2 6 16\ndirect\n0.666667 0.333333 0.031789 Sc\n0.333333 0.666667 0.531789 Sc\n0.666667 0.333333 0.419987 Zn\n0.333333 0.666667 0.919987 Zn\n0.329073 0.164536 0.745491 Mo\n0.164536 0.835464 0.245491 Mo\n0.835464 0.670927 0.745491 Mo\n0.164536 0.329073 0.245491 Mo\n0.670927 0.835464 0.245491 Mo\n0.835464 0.164536 0.745491 Mo\n0.830040 0.169960 0.147356 O\n0.660081 0.830040 0.647356 O\n0.169960 0.339919 0.647356 O\n0.830040 0.660081 0.147356 O\n0.339919 0.169960 0.147356 O\n0.169960 0.830040 0.647356 O\n0.517841 0.482159 0.876300 O\n0.035683 0.517841 0.376300 O\n0.482159 0.964317 0.376300 O\n0.517841 0.035683 0.876300 O\n0.000000 0.000000 0.354995 O\n0.000000 0.000000 0.854995 O\n0.333333 0.666667 0.128989 O\n0.666667 0.333333 0.628989 O\n0.482159 0.517841 0.376300 O\n0.964317 0.482159 0.876300 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sc",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sc-Zn",
"density": 5.255251054229186,
"density_atomic": 0.07819037460168465,
"volume": 332.52174749703545,
"volume_molar": 7.701895266108943,
"formula_full": "Sc2 Zn2 Mo6 O16",
"formula_reduced": "ScZnMo3O8",
"formula_anonymous": "ABC3D8",
"energy": -217.75072257,
"energy_per_atom": -8.375027791153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.54672257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9995712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.660000Z",
"spacegroup": 186
}
]
}