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=-total_magnetization&page=10136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10134",
"results": [
{
"id": "mp-613733",
"created_at": "2022-09-04T14:46:29.243241Z",
"structure_string": "K2 Pd1 N2 Cl2 O4\n1.0\n4.506380 0.000000 0.000000\n1.267644 7.088655 0.000000\n1.621752 2.991218 7.066787\nK Pd N Cl O\n2 1 2 2 4\ndirect\n0.883002 0.320848 0.340181 K\n0.119568 0.680492 0.656995 K\n0.502612 0.000952 0.997886 Pd\n0.701405 0.273528 0.868380 N\n0.301430 0.728893 0.127725 N\n0.520597 0.990347 0.702681 Cl\n0.480561 0.011994 0.294531 Cl\n0.828996 0.331518 0.961824 O\n0.323965 0.612703 0.297608 O\n0.699368 0.382267 0.695194 O\n0.153998 0.678359 0.039205 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Pd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Pd",
"density": 2.556420222199148,
"density_atomic": 0.04872805008674088,
"volume": 225.74266732239198,
"volume_molar": 12.358673801393607,
"formula_full": "K2 Pd1 N2 Cl2 O4",
"formula_reduced": "K2PdN2(ClO2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -61.42906285000001,
"energy_per_atom": -5.58446025909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.45306285,
"band_gap": 2.006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.205000Z",
"spacegroup": 1
},
{
"id": "mp-559025",
"created_at": "2022-09-04T14:47:42.985564Z",
"structure_string": "Ba2 Er2 Ag2 S6\n1.0\n2.029142 8.766896 0.000000\n-2.029142 8.766896 0.000000\n0.000000 1.936677 8.382430\nBa Er Ag S\n2 2 2 6\ndirect\n0.135853 0.135853 0.431112 Ba\n0.864147 0.864147 0.568888 Ba\n0.836174 0.836174 0.080438 Er\n0.163826 0.163826 0.919562 Er\n0.485369 0.485369 0.208687 Ag\n0.514631 0.514631 0.791313 Ag\n0.674710 0.674710 0.129439 S\n0.325290 0.325290 0.870561 S\n0.675956 0.675956 0.700916 S\n0.324044 0.324044 0.299084 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-Er-S",
"density": 5.664208521466769,
"density_atomic": 0.04023676162909794,
"volume": 298.2347364486207,
"volume_molar": 14.966763020125804,
"formula_full": "Ba2 Er2 Ag2 S6",
"formula_reduced": "BaErAgS3",
"formula_anonymous": "ABCD3",
"energy": -65.7307378,
"energy_per_atom": -5.477561483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.7127378,
"band_gap": 0.9827999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.688000Z",
"spacegroup": 12
},
{
"id": "mp-1246303",
"created_at": "2022-09-04T14:39:09.329389Z",
"structure_string": "Mg4 Ir2 N6\n1.0\n6.263663 -0.025464 0.000000\n-3.154418 5.462993 0.000000\n0.000000 0.000000 4.378916\nMg Ir N\n4 2 6\ndirect\n0.337690 0.333902 0.433092 Mg\n0.662310 0.996211 0.433092 Mg\n0.662310 0.666098 0.933092 Mg\n0.337690 0.003789 0.933092 Mg\n0.000000 0.677039 0.441382 Ir\n0.000000 0.322961 0.941382 Ir\n0.312841 0.330757 0.931205 N\n0.687159 0.017917 0.931205 N\n0.687159 0.669243 0.431205 N\n0.312841 0.982083 0.431205 N\n0.000000 0.627331 0.902024 N\n0.000000 0.372669 0.402024 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"N"
],
"chemical_system": "Ir-Mg-N",
"density": 6.2838504724264475,
"density_atomic": 0.08027425150794623,
"volume": 149.4875352255653,
"volume_molar": 7.501958158281771,
"formula_full": "Mg4 Ir2 N6",
"formula_reduced": "Mg2IrN3",
"formula_anonymous": "AB2C3",
"energy": -77.42069483,
"energy_per_atom": -6.451724569166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.25469483,
"band_gap": 0.0742000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.587000Z",
"spacegroup": 36
},
{
"id": "mp-1027929",
"created_at": "2022-09-04T14:45:06.723480Z",
"structure_string": "Li1 Mg14 Zr1\n1.0\n6.442276 -0.000000 -0.000000\n-3.221138 5.579174 0.000000\n0.000000 -0.000000 10.076373\nLi Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.172135 0.836067 0.125000 Mg\n0.167855 0.833927 0.625000 Mg\n0.663933 0.327865 0.125000 Mg\n0.666073 0.332145 0.625000 Mg\n0.663933 0.836067 0.125000 Mg\n0.666073 0.833927 0.625000 Mg\n0.330670 0.169330 0.375380 Mg\n0.330670 0.169330 0.874620 Mg\n0.330670 0.661341 0.375380 Mg\n0.330670 0.661341 0.874620 Mg\n0.838659 0.169330 0.375380 Mg\n0.838659 0.169330 0.874620 Mg\n0.833333 0.666667 0.373068 Mg\n0.833333 0.666667 0.876932 Mg\n0.166667 0.333333 0.125000 Zr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zr"
],
"chemical_system": "Li-Mg-Zr",
"density": 2.0102072972781895,
"density_atomic": 0.04417804711821606,
"volume": 362.17083016787933,
"volume_molar": 13.631523240231399,
"formula_full": "Li1 Mg14 Zr1",
"formula_reduced": "LiMg14Zr",
"formula_anonymous": "ABC14",
"energy": -32.59678389,
"energy_per_atom": -2.037298993125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.59678389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.270000Z",
"spacegroup": 187
},
{
"id": "mp-976159",
"created_at": "2022-09-04T14:44:25.574862Z",
"structure_string": "Pr1 Er1 In2\n1.0\n0.000000 3.826187 3.826187\n3.826187 0.000000 3.826187\n3.826187 3.826187 0.000000\nPr Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Er",
"In"
],
"chemical_system": "Er-In-Pr",
"density": 7.9715626613709265,
"density_atomic": 0.03570519590450195,
"volume": 112.02851290043344,
"volume_molar": 16.866286845497154,
"formula_full": "Pr1 Er1 In2",
"formula_reduced": "PrErIn2",
"formula_anonymous": "ABC2",
"energy": -16.67057208,
"energy_per_atom": -4.16764302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.67057208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.295000Z",
"spacegroup": 225
},
{
"id": "mp-1221096",
"created_at": "2022-09-04T14:44:24.696147Z",
"structure_string": "Na1 Ca2 Ta3 O10\n1.0\n-1.973197 1.973197 14.690783\n1.973197 -1.973197 14.690783\n1.973197 1.973197 -14.690783\nNa Ca Ta O\n1 2 3 10\ndirect\n0.250000 0.750000 0.500000 Na\n0.578244 0.578244 0.000000 Ca\n0.421756 0.421756 0.000000 Ca\n0.854422 0.854422 0.000000 Ta\n0.145578 0.145578 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.793198 0.793198 0.000000 O\n0.206802 0.206802 0.000000 O\n0.932919 0.932919 0.000000 O\n0.067081 0.067081 0.000000 O\n0.368222 0.868222 0.500000 O\n0.868921 0.368921 0.500000 O\n0.631079 0.131079 0.500000 O\n0.131778 0.631778 0.500000 O\n0.499952 0.999952 0.500000 O\n0.000048 0.500048 0.500000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-Na-O-Ta",
"density": 5.849643126613741,
"density_atomic": 0.06993171107157663,
"volume": 228.7946305735842,
"volume_molar": 8.611459190289523,
"formula_full": "Na1 Ca2 Ta3 O10",
"formula_reduced": "NaCa2Ta3O10",
"formula_anonymous": "AB2C3D10",
"energy": -143.32307228,
"energy_per_atom": -8.9576920175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.45307228,
"band_gap": 1.8947,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.779000Z",
"spacegroup": 119
},
{
"id": "mp-1180666",
"created_at": "2022-09-04T14:42:23.766318Z",
"structure_string": "Li16 Be8 H32\n1.0\n6.983421 0.000000 -0.441225\n0.000000 8.237050 0.000000\n-0.004173 0.000000 8.290810\nLi Be H\n16 8 32\ndirect\n0.686074 0.423555 0.942000 Li\n0.313926 0.923555 0.558000 Li\n0.313926 0.576445 0.058000 Li\n0.686074 0.076445 0.442000 Li\n0.120203 0.285522 0.919134 Li\n0.879797 0.785522 0.580866 Li\n0.879797 0.714478 0.080866 Li\n0.120203 0.214478 0.419134 Li\n0.837698 0.415183 0.591481 Li\n0.162302 0.915183 0.908519 Li\n0.162302 0.584817 0.408519 Li\n0.837698 0.084817 0.091481 Li\n0.415619 0.570701 0.708304 Li\n0.584381 0.070701 0.791696 Li\n0.584381 0.429299 0.291696 Li\n0.415619 0.929299 0.208304 Li\n0.964345 0.431277 0.197786 Be\n0.035655 0.931277 0.302214 Be\n0.035655 0.568723 0.802214 Be\n0.964345 0.068723 0.697786 Be\n0.483420 0.294088 0.564463 Be\n0.516580 0.794088 0.935537 Be\n0.516580 0.705912 0.435537 Be\n0.483420 0.205912 0.064463 Be\n0.218278 0.499404 0.850641 H\n0.781722 0.999404 0.649359 H\n0.781722 0.500596 0.149359 H\n0.218278 0.000597 0.350641 H\n0.972706 0.406894 0.370732 H\n0.027294 0.906894 0.129268 H\n0.027294 0.593106 0.629268 H\n0.972706 0.093106 0.870732 H\n0.646863 0.297775 0.468162 H\n0.353137 0.797775 0.031838 H\n0.353137 0.702225 0.531838 H\n0.646863 0.202225 0.968162 H\n0.446020 0.375168 0.091321 H\n0.553980 0.875168 0.408679 H\n0.553980 0.624832 0.908679 H\n0.446020 0.124832 0.591321 H\n0.001770 0.283730 0.116761 H\n0.998230 0.783730 0.383239 H\n0.998230 0.716270 0.883239 H\n0.001770 0.216270 0.616761 H\n0.544775 0.371157 0.713558 H\n0.455225 0.871157 0.786442 H\n0.455225 0.628843 0.286442 H\n0.544775 0.128843 0.213558 H\n0.900959 0.442664 0.826248 H\n0.099041 0.942664 0.673752 H\n0.099041 0.557336 0.173752 H\n0.900959 0.057336 0.326248 H\n0.326984 0.373300 0.478422 H\n0.673016 0.873300 0.021578 H\n0.673016 0.626700 0.521578 H\n0.326984 0.126700 0.978422 H\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7500442955617296,
"density_atomic": 0.11742618430835584,
"volume": 476.8953392281447,
"volume_molar": 5.128447965392565,
"formula_full": "Li16 Be8 H32",
"formula_reduced": "Li2BeH4",
"formula_anonymous": "AB2C4",
"energy": -191.50320989,
"energy_per_atom": -3.419700176607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.77520989,
"band_gap": 4.5911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.101000Z",
"spacegroup": 14
},
{
"id": "mp-865930",
"created_at": "2022-09-04T14:46:06.490022Z",
"structure_string": "Ti1 Zn1 Cu2\n1.0\n0.000000 2.996806 2.996806\n2.996806 0.000000 2.996806\n2.996806 2.996806 0.000000\nTi Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Cu"
],
"chemical_system": "Cu-Ti-Zn",
"density": 7.4151486738286865,
"density_atomic": 0.07431117134652784,
"volume": 53.82770756427995,
"volume_molar": 8.103950793505266,
"formula_full": "Ti1 Zn1 Cu2",
"formula_reduced": "TiZnCu2",
"formula_anonymous": "ABC2",
"energy": -18.02023604,
"energy_per_atom": -4.50505901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.02023604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.133000Z",
"spacegroup": 225
},
{
"id": "mp-541083",
"created_at": "2022-09-04T14:48:04.970196Z",
"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.760728 0.000000 0.000000\n-0.756840 -6.987428 0.000000\n-2.127538 0.228260 -10.293337\nK P H C S N O\n2 2 10 4 4 6 6\ndirect\n0.666473 0.640773 0.288711 K\n0.333527 0.359227 0.711289 K\n0.091990 0.197132 0.262270 P\n0.908010 0.802868 0.737730 P\n0.154658 0.872632 0.270908 H\n0.845342 0.127368 0.729092 H\n0.968430 0.411187 0.094928 H\n0.031570 0.588813 0.905072 H\n0.420979 0.142563 0.990080 H\n0.579021 0.857437 0.009920 H\n0.154989 0.588541 0.392136 H\n0.845011 0.411459 0.607864 H\n0.105687 0.756323 0.476009 H\n0.894313 0.243677 0.523991 H\n0.300011 0.987087 0.128780 C\n0.699989 0.012913 0.871220 C\n0.193021 0.290854 0.030439 C\n0.806979 0.709146 0.969561 C\n0.320854 0.334047 0.390775 S\n0.679146 0.665953 0.609225 S\n0.823658 0.150876 0.308772 S\n0.176342 0.849124 0.691228 S\n0.168859 0.990365 0.211383 N\n0.831141 0.009635 0.788617 N\n0.066979 0.306035 0.114741 N\n0.933021 0.693965 0.885259 N\n0.317645 0.144909 0.050775 N\n0.682355 0.855091 0.949225 N\n0.399319 0.849312 0.119574 O\n0.600681 0.150688 0.880426 O\n0.082525 0.705041 0.385714 O\n0.917475 0.294959 0.614286 O\n0.801385 0.600030 0.063202 O\n0.198615 0.399970 0.936798 O\n",
"nsites": 34,
"nelements": 7,
"elements": [
"K",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-P-S",
"density": 1.729878083269496,
"density_atomic": 0.06992168989363144,
"volume": 486.25827052696513,
"volume_molar": 8.612693384786892,
"formula_full": "K2 P2 H10 C4 S4 N6 O6",
"formula_reduced": "KPH5C2S2(NO)3",
"formula_anonymous": "ABC2D2E3F3G5",
"energy": -213.50352286,
"energy_per_atom": -6.279515378235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.20352286,
"band_gap": 3.4045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.784000Z",
"spacegroup": 2
},
{
"id": "mp-687234",
"created_at": "2022-09-04T14:41:33.787968Z",
"structure_string": "P4 W2 O16\n1.0\n2.622796 8.096338 0.000000\n-2.622796 8.096338 0.000000\n0.000000 1.359279 6.865400\nP W O\n4 2 16\ndirect\n0.662242 0.662242 0.383720 P\n0.663910 0.663910 0.953810 P\n0.337758 0.337758 0.616280 P\n0.336090 0.336090 0.046190 P\n0.893347 0.893347 0.299576 W\n0.106653 0.106653 0.700424 W\n0.849172 0.381023 0.890314 O\n0.618977 0.150828 0.109686 O\n0.371060 0.371060 0.814152 O\n0.381023 0.849172 0.890314 O\n0.855765 0.384315 0.493817 O\n0.615685 0.144235 0.506183 O\n0.628940 0.628940 0.185848 O\n0.150828 0.618977 0.109686 O\n0.755589 0.755589 0.887516 O\n0.002066 0.002066 0.258379 O\n0.243685 0.243685 0.641357 O\n0.756315 0.756315 0.358643 O\n0.384315 0.855765 0.493817 O\n0.244411 0.244411 0.112484 O\n0.144235 0.615685 0.506183 O\n0.997934 0.997934 0.741621 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.257447814618378,
"density_atomic": 0.0754525108269348,
"volume": 291.57412734032584,
"volume_molar": 7.981365621898212,
"formula_full": "P4 W2 O16",
"formula_reduced": "P2WO8",
"formula_anonymous": "AB2C8",
"energy": -179.76846665,
"energy_per_atom": -8.171293938636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.90046665,
"band_gap": 2.4666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.668000Z",
"spacegroup": 12
},
{
"id": "mp-1191189",
"created_at": "2022-09-04T14:47:21.243479Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n0.000000 5.224368 5.224368\n5.224368 0.000000 5.224368\n5.224368 5.224368 0.000000\nCd Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.699022 0.699022 0.300978 O\n0.300978 0.300978 0.699022 O\n0.699022 0.300978 0.699022 O\n0.300978 0.699022 0.300978 O\n0.300978 0.699022 0.699022 O\n0.699022 0.300978 0.300978 O\n0.550978 0.550978 0.949022 O\n0.949022 0.949022 0.550978 O\n0.550978 0.949022 0.550978 O\n0.949022 0.550978 0.949022 O\n0.949022 0.550978 0.550978 O\n0.550978 0.949022 0.949022 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-O-Sb",
"density": 6.758163189292847,
"density_atomic": 0.07714209038415261,
"volume": 285.1880198014376,
"volume_molar": 7.806556355954202,
"formula_full": "Cd4 Sb4 O14",
"formula_reduced": "Cd2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -128.8865029,
"energy_per_atom": -5.858477404545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.2685029,
"band_gap": 0.3778000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.916000Z",
"spacegroup": 227
},
{
"id": "mp-18837",
"created_at": "2022-09-04T14:43:54.010429Z",
"structure_string": "K1 Sc1 Mo2 O8\n1.0\n2.942495 -5.096550 0.000000\n2.942495 5.096550 0.000000\n0.000000 0.000000 7.404866\nK Sc Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.248180 Mo\n0.666667 0.333333 0.751820 Mo\n0.329000 0.164500 0.828077 O\n0.835500 0.164500 0.828077 O\n0.835500 0.671000 0.828077 O\n0.164500 0.835500 0.171923 O\n0.333333 0.666667 0.484368 O\n0.666667 0.333333 0.515632 O\n0.164500 0.329000 0.171923 O\n0.671000 0.835500 0.171923 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Sc",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Sc",
"density": 3.02005847900433,
"density_atomic": 0.054030877861245795,
"volume": 222.09522545268737,
"volume_molar": 11.145739248333486,
"formula_full": "K1 Sc1 Mo2 O8",
"formula_reduced": "KSc(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -98.90261917,
"energy_per_atom": -8.241884930833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.00261917,
"band_gap": 3.4136,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.320000Z",
"spacegroup": 164
}
]
}