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=10167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10165",
"results": [
{
"id": "mp-1187215",
"created_at": "2022-09-04T14:46:02.019937Z",
"structure_string": "Ta1 As3\n1.0\n-1.992460 1.992460 4.484721\n1.992460 -1.992460 4.484721\n1.992460 1.992460 -4.484721\nTa As\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"As"
],
"chemical_system": "As-Ta",
"density": 9.460041341378487,
"density_atomic": 0.05616753272082891,
"volume": 71.21551911281762,
"volume_molar": 10.72174700984645,
"formula_full": "Ta1 As3",
"formula_reduced": "TaAs3",
"formula_anonymous": "AB3",
"energy": -24.64730047,
"energy_per_atom": -6.1618251175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.64730047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.320000Z",
"spacegroup": 139
},
{
"id": "mp-1222991",
"created_at": "2022-09-04T14:46:02.106198Z",
"structure_string": "Li1 Ni5 O10\n1.0\n4.917463 0.000000 0.000000\n-1.646121 5.581038 0.000000\n-0.764764 -2.033193 6.053645\nLi Ni O\n1 5 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.199393 0.895846 0.402902 Ni\n0.000000 0.500000 0.000000 Ni\n0.800607 0.104154 0.597098 Ni\n0.599477 0.695924 0.203857 Ni\n0.400523 0.304076 0.796142 Ni\n0.493184 0.216149 0.517043 O\n0.277559 0.821453 0.120313 O\n0.081930 0.424942 0.715941 O\n0.901211 0.017424 0.318676 O\n0.707636 0.629505 0.929881 O\n0.918070 0.575058 0.284059 O\n0.722441 0.178547 0.879687 O\n0.506816 0.783851 0.482957 O\n0.292364 0.370495 0.070119 O\n0.098789 0.982576 0.681324 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.601646672808687,
"density_atomic": 0.09630458252054915,
"volume": 166.13954996986746,
"volume_molar": 6.253223473259973,
"formula_full": "Li1 Ni5 O10",
"formula_reduced": "Li(NiO2)5",
"formula_anonymous": "AB5C10",
"energy": -94.56079016,
"energy_per_atom": -5.910049385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.98579016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9988189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.101000Z",
"spacegroup": 2
},
{
"id": "mp-756342",
"created_at": "2022-09-04T14:46:02.110553Z",
"structure_string": "Ag2 Br2 O8\n1.0\n-2.590699 2.590699 6.548981\n2.590699 -2.590699 6.548981\n2.590699 2.590699 -6.548981\nAg Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.661871 0.298645 0.101908 O\n0.553263 0.690037 0.601908 O\n0.309963 0.911871 0.863226 O\n0.701355 0.803263 0.363226 O\n0.440037 0.338129 0.636774 O\n0.048645 0.446737 0.136774 O\n0.088129 0.951355 0.398092 O\n0.196737 0.559963 0.898092 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Br",
"O"
],
"chemical_system": "Ag-Br-O",
"density": 4.755707016479074,
"density_atomic": 0.06825172139737293,
"volume": 175.81974130929234,
"volume_molar": 8.82342692126121,
"formula_full": "Ag2 Br2 O8",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -50.72712919,
"energy_per_atom": -4.227260765833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.23112919,
"band_gap": 0.8743000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.391000Z",
"spacegroup": 88
},
{
"id": "mp-985293",
"created_at": "2022-09-04T14:46:02.119240Z",
"structure_string": "Al4 H12 O12\n1.0\n5.078031 0.000000 0.000000\n0.000000 5.135686 0.000000\n0.000000 0.000000 7.250552\nAl H O\n4 12 12\ndirect\n0.247839 0.000032 0.499660 Al\n0.252161 0.999968 0.999660 Al\n0.747839 0.499968 0.500340 Al\n0.752161 0.500032 0.000340 Al\n0.029635 0.204931 0.752978 H\n0.081891 0.332843 0.295135 H\n0.216126 0.460991 0.020693 H\n0.283874 0.539009 0.520693 H\n0.418109 0.667157 0.795135 H\n0.470365 0.795069 0.252978 H\n0.529635 0.295069 0.247022 H\n0.581891 0.167157 0.704865 H\n0.716126 0.039009 0.979307 H\n0.783874 0.960991 0.479307 H\n0.918109 0.832843 0.204865 H\n0.970365 0.704931 0.747022 H\n0.073916 0.319955 0.433018 O\n0.087610 0.323664 0.060409 O\n0.129265 0.037967 0.750140 O\n0.370735 0.962033 0.250140 O\n0.412390 0.676336 0.560409 O\n0.426084 0.680045 0.933018 O\n0.573916 0.180045 0.566982 O\n0.587610 0.176336 0.939591 O\n0.629265 0.462033 0.249860 O\n0.870735 0.537967 0.749860 O\n0.912390 0.823664 0.439591 O\n0.926084 0.819955 0.066982 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.7400508511392356,
"density_atomic": 0.1480788896286902,
"volume": 189.08839788176678,
"volume_molar": 4.066846243310305,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -172.09318669,
"energy_per_atom": -6.146185238928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.84918669,
"band_gap": 5.8109,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.706000Z",
"spacegroup": 19
},
{
"id": "mp-1248487",
"created_at": "2022-09-04T14:46:04.137120Z",
"structure_string": "Mg6 Si8 Sn4 O28\n1.0\n3.908398 8.644843 0.000000\n-3.908398 8.644843 0.000000\n0.000000 5.679271 8.566258\nMg Si Sn O\n6 8 4 28\ndirect\n0.060451 0.285463 0.105181 Mg\n0.714537 0.939549 0.394819 Mg\n0.285463 0.060451 0.605181 Mg\n0.378593 0.621407 0.750000 Mg\n0.939549 0.714537 0.894819 Mg\n0.621407 0.378593 0.250000 Mg\n0.545760 0.065318 0.719143 Si\n0.065318 0.545760 0.219143 Si\n0.481644 0.276054 0.111372 Si\n0.276054 0.481644 0.611372 Si\n0.934682 0.454240 0.780857 Si\n0.518356 0.723946 0.888628 Si\n0.723946 0.518356 0.388628 Si\n0.454240 0.934682 0.280857 Si\n0.772051 0.227949 0.750000 Sn\n0.227949 0.772051 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.824606 0.326440 0.327530 O\n0.933720 0.915957 0.411598 O\n0.530449 0.580850 0.061510 O\n0.915957 0.933720 0.911598 O\n0.234824 0.999449 0.299422 O\n0.092299 0.488854 0.618986 O\n0.580851 0.530449 0.561510 O\n0.000551 0.765176 0.200578 O\n0.907701 0.511146 0.381014 O\n0.614652 0.714007 0.252310 O\n0.066280 0.084043 0.588402 O\n0.765176 0.000551 0.700578 O\n0.511146 0.907701 0.881014 O\n0.326440 0.824606 0.827530 O\n0.714007 0.614652 0.752310 O\n0.999449 0.234824 0.799422 O\n0.939401 0.484627 0.920522 O\n0.385348 0.285993 0.747690 O\n0.515373 0.060599 0.579478 O\n0.285993 0.385348 0.247690 O\n0.488854 0.092299 0.118986 O\n0.084043 0.066280 0.088402 O\n0.484627 0.939401 0.420522 O\n0.469551 0.419149 0.938490 O\n0.060599 0.515373 0.079478 O\n0.419150 0.469551 0.438490 O\n0.673560 0.175394 0.172470 O\n0.175394 0.673560 0.672470 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.7100847286700036,
"density_atomic": 0.07946589751409937,
"volume": 578.864663195157,
"volume_molar": 7.5782706146765815,
"formula_full": "Mg6 Si8 Sn4 O28",
"formula_reduced": "Mg3Si4(SnO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -335.40255822,
"energy_per_atom": -7.291359961304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.16655822,
"band_gap": 1.5512999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.087000Z",
"spacegroup": 15
},
{
"id": "mp-24412",
"created_at": "2022-09-04T14:46:04.797316Z",
"structure_string": "K2 Na1 Al1 H6\n1.0\n0.000000 4.063394 4.063394\n4.063394 0.000000 4.063394\n4.063394 4.063394 0.000000\nK Na Al H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.218326 0.781674 0.218326 H\n0.218326 0.781674 0.781674 H\n0.781674 0.218326 0.781674 H\n0.781674 0.218326 0.218326 H\n0.781674 0.781674 0.218326 H\n0.218326 0.218326 0.781674 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-K-Na",
"density": 1.6609445173582338,
"density_atomic": 0.07452520843919812,
"volume": 134.1827847171815,
"volume_molar": 8.080676171356437,
"formula_full": "K2 Na1 Al1 H6",
"formula_reduced": "K2NaAlH6",
"formula_anonymous": "ABC2D6",
"energy": -31.07022604,
"energy_per_atom": -3.107022604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.99622604,
"band_gap": 2.3466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.322000Z",
"spacegroup": 225
},
{
"id": "mp-28291",
"created_at": "2022-09-04T14:46:04.808337Z",
"structure_string": "Ge2 S4 F24\n1.0\n6.128832 0.000000 0.000000\n0.000000 7.651190 0.000000\n0.000000 0.000000 9.666468\nGe S F\n2 4 24\ndirect\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.568443 0.242824 S\n0.500000 0.431557 0.757176 S\n0.000000 0.068443 0.257176 S\n0.000000 0.931557 0.742824 S\n0.212128 0.369140 0.913641 F\n0.212128 0.630860 0.086359 F\n0.287872 0.869140 0.586359 F\n0.287872 0.130860 0.413641 F\n0.787872 0.630860 0.086359 F\n0.787872 0.369140 0.913641 F\n0.811297 0.972504 0.847421 F\n0.811297 0.027496 0.152579 F\n0.688703 0.472504 0.652579 F\n0.688703 0.527496 0.347421 F\n0.188703 0.027496 0.152579 F\n0.188703 0.972504 0.847421 F\n0.311297 0.527496 0.347421 F\n0.311297 0.472504 0.652579 F\n0.000000 0.652177 0.853494 F\n0.000000 0.347823 0.146506 F\n0.500000 0.152177 0.646506 F\n0.500000 0.847823 0.353494 F\n0.500000 0.616530 0.825964 F\n0.500000 0.383470 0.174036 F\n0.000000 0.116530 0.674036 F\n0.000000 0.883470 0.325964 F\n0.712128 0.869140 0.586359 F\n0.712128 0.130860 0.413641 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ge",
"S",
"F"
],
"chemical_system": "F-Ge-S",
"density": 2.6723963545353007,
"density_atomic": 0.06618304329201523,
"volume": 453.28831234962877,
"volume_molar": 9.09922007277437,
"formula_full": "Ge2 S4 F24",
"formula_reduced": "Ge(SF6)2",
"formula_anonymous": "AB2C12",
"energy": -139.29755726,
"energy_per_atom": -4.643251908666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.20955726,
"band_gap": 4.9705,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.589000Z",
"spacegroup": 58
},
{
"id": "mp-1218339",
"created_at": "2022-09-04T14:46:04.809239Z",
"structure_string": "Sr1 Cu1 O2\n1.0\n0.000000 0.000000 4.421214\n7.482019 -0.448453 0.000000\n-1.861354 3.822255 0.000000\nSr Cu O\n1 1 2\ndirect\n0.500000 0.061452 0.244701 Sr\n0.500000 0.641724 0.477259 Cu\n0.500000 0.398573 0.418838 O\n0.500000 0.904171 0.603602 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr",
"density": 2.4778560371842455,
"density_atomic": 0.032587042584811154,
"volume": 122.7481748179383,
"volume_molar": 18.480169669667795,
"formula_full": "Sr1 Cu1 O2",
"formula_reduced": "SrCuO2",
"formula_anonymous": "ABC2",
"energy": -21.7438519,
"energy_per_atom": -5.435962975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.3698519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.247000Z",
"spacegroup": 6
},
{
"id": "mp-1193339",
"created_at": "2022-09-04T14:46:04.815313Z",
"structure_string": "K2 Cu1 P4 H8 O15\n1.0\n-0.061060 0.000000 -7.002031\n-4.758026 -6.201494 1.222099\n-4.758026 6.201494 1.222099\nK Cu P H O\n2 1 4 8 15\ndirect\n0.907909 0.288737 0.288737 K\n0.092091 0.711263 0.711263 K\n0.500000 0.500000 0.500000 Cu\n0.336755 0.257850 0.726765 P\n0.336755 0.726765 0.257850 P\n0.663245 0.742150 0.273235 P\n0.663245 0.273235 0.742150 P\n0.245216 0.006333 0.513813 H\n0.245216 0.513813 0.006333 H\n0.754784 0.993667 0.486187 H\n0.754784 0.486187 0.993667 H\n0.601610 0.743850 0.871059 H\n0.601610 0.871059 0.743850 H\n0.398390 0.256150 0.128941 H\n0.398390 0.128941 0.256150 H\n0.284242 0.313395 0.908072 O\n0.284242 0.908072 0.313395 O\n0.715758 0.686605 0.091928 O\n0.715758 0.091928 0.686605 O\n0.286179 0.371021 0.596914 O\n0.286179 0.596914 0.371021 O\n0.713821 0.628979 0.403086 O\n0.713821 0.403086 0.628979 O\n0.228890 0.056660 0.639562 O\n0.228890 0.639562 0.056660 O\n0.771110 0.943340 0.360438 O\n0.771110 0.360438 0.943340 O\n0.533960 0.758694 0.758694 O\n0.466040 0.241306 0.241306 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-K-O-P",
"density": 2.0596964772180315,
"density_atomic": 0.07243899879530342,
"volume": 414.14156047039467,
"volume_molar": 8.313395905729227,
"formula_full": "K2 Cu1 P4 H8 O15",
"formula_reduced": "K2CuP4H8O15",
"formula_anonymous": "AB2C4D8E15",
"energy": -181.79875317,
"energy_per_atom": -6.059958439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.49375317,
"band_gap": 0.0124,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 12
},
{
"id": "mp-779588",
"created_at": "2022-09-04T14:46:04.815832Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.567499 0.000000 0.000000\n0.129071 6.261751 0.000000\n0.120295 0.168818 10.244601\nLi Cu P O\n4 8 4 16\ndirect\n0.146856 0.007762 0.250769 Li\n0.153777 0.998298 0.749687 Li\n0.327339 0.247369 0.504923 Li\n0.684154 0.248140 0.753565 Li\n0.341183 0.274740 0.988989 Cu\n0.654332 0.282313 0.255647 Cu\n0.750080 0.510905 0.012247 Cu\n0.750862 0.507730 0.510483 Cu\n0.646122 0.702014 0.271892 Cu\n0.655288 0.707432 0.776247 Cu\n0.369794 0.732794 0.498201 Cu\n0.367448 0.718530 0.989575 Cu\n0.849919 0.005079 0.999606 P\n0.842159 0.012852 0.502515 P\n0.177519 0.491355 0.740120 P\n0.178371 0.501650 0.250785 P\n0.839185 0.011562 0.350825 O\n0.103171 0.014042 0.554637 O\n0.843488 0.001872 0.848286 O\n0.110253 0.001004 0.053080 O\n0.689547 0.207235 0.556233 O\n0.707921 0.207429 0.049640 O\n0.322207 0.288153 0.788006 O\n0.303735 0.296275 0.308216 O\n0.170161 0.498859 0.099886 O\n0.917226 0.503753 0.306747 O\n0.179576 0.496034 0.588682 O\n0.914557 0.479999 0.793390 O\n0.294060 0.716189 0.294426 O\n0.292391 0.703668 0.789274 O\n0.709546 0.812401 0.560661 O\n0.707768 0.812566 0.060171 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.258943253691291,
"density_atomic": 0.08959813882128491,
"volume": 357.15027589834364,
"volume_molar": 6.721278856039565,
"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.63375863,
"energy_per_atom": -6.2698049571875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.64175863,
"band_gap": 0.6551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.641000Z",
"spacegroup": 1
},
{
"id": "mp-6426",
"created_at": "2022-09-04T14:46:04.145581Z",
"structure_string": "Na8 Mg4 Si4 O16\n1.0\n5.363550 0.000000 0.000000\n0.000000 7.082035 0.000000\n0.000000 0.000000 11.094093\nNa Mg Si O\n8 4 4 16\ndirect\n0.265450 0.130322 0.587394 Na\n0.292460 0.384143 0.842194 Na\n0.792460 0.884143 0.657806 Na\n0.207540 0.384143 0.342194 Na\n0.734550 0.630322 0.412606 Na\n0.234550 0.130322 0.087394 Na\n0.765450 0.630322 0.912606 Na\n0.707540 0.884143 0.157806 Na\n0.198034 0.880356 0.342678 Mg\n0.301966 0.880356 0.842678 Mg\n0.801966 0.380356 0.657322 Mg\n0.698034 0.380356 0.157322 Mg\n0.695444 0.132429 0.405405 Si\n0.304556 0.632429 0.594595 Si\n0.804556 0.132429 0.905405 Si\n0.195444 0.632429 0.094595 Si\n0.391343 0.102169 0.388819 O\n0.608657 0.602169 0.611181 O\n0.108657 0.102169 0.888819 O\n0.891343 0.602169 0.111181 O\n0.754497 0.161414 0.550859 O\n0.245503 0.661414 0.449141 O\n0.745503 0.161414 0.050859 O\n0.254497 0.661414 0.949141 O\n0.840124 0.942040 0.355065 O\n0.159876 0.442040 0.644935 O\n0.659876 0.942040 0.855065 O\n0.277935 0.823126 0.171861 O\n0.777935 0.323126 0.328139 O\n0.222065 0.823126 0.671861 O\n0.722065 0.323126 0.828139 O\n0.340124 0.442040 0.144935 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.5592125615565964,
"density_atomic": 0.07593601002005003,
"volume": 421.4074454471702,
"volume_molar": 7.9305467306090005,
"formula_full": "Na8 Mg4 Si4 O16",
"formula_reduced": "Na2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy": -207.61314474,
"energy_per_atom": -6.487910773125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.62114474,
"band_gap": 3.6357,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.191000Z",
"spacegroup": 33
},
{
"id": "mp-743864",
"created_at": "2022-09-04T14:46:04.277893Z",
"structure_string": "Zr4 Fe4 F6\n1.0\n4.116720 5.190752 0.000000\n-4.116720 5.190752 0.000000\n0.000000 1.403040 5.602723\nZr Fe F\n4 4 6\ndirect\n0.115686 0.115686 0.850766 Zr\n0.327823 0.690388 0.528730 Zr\n0.690388 0.327823 0.528730 Zr\n0.718039 0.718039 0.882805 Zr\n0.047743 0.401511 0.210697 Fe\n0.751754 0.751754 0.383651 Fe\n0.019860 0.019860 0.429493 Fe\n0.401511 0.047743 0.210697 Fe\n0.337774 0.337774 0.703123 F\n0.560555 0.247077 0.265628 F\n0.247077 0.560555 0.265628 F\n0.353422 0.773690 0.865985 F\n0.773690 0.353422 0.865985 F\n0.902677 0.902677 0.008082 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"F"
],
"chemical_system": "F-Fe-Zr",
"density": 4.870126511657351,
"density_atomic": 0.05846787090012854,
"volume": 239.44774770256294,
"volume_molar": 10.299914580927148,
"formula_full": "Zr4 Fe4 F6",
"formula_reduced": "Zr2Fe2F3",
"formula_anonymous": "A2B2C3",
"energy": -96.61339232,
"energy_per_atom": -6.900956594285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.81739232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.065182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.834000Z",
"spacegroup": 8
}
]
}