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=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12176",
"results": [
{
"id": "mp-1095536",
"created_at": "2022-09-04T14:47:12.957774Z",
"structure_string": "V4 Ni4 Ge4\n1.0\n3.713144 0.000000 0.000000\n0.000000 5.993713 0.000000\n0.000000 0.000000 7.025607\nV Ni Ge\n4 4 4\ndirect\n0.250000 0.026438 0.819222 V\n0.250000 0.526438 0.680778 V\n0.750000 0.973562 0.180778 V\n0.750000 0.473562 0.319222 V\n0.250000 0.145561 0.442209 Ni\n0.250000 0.645561 0.057791 Ni\n0.750000 0.854439 0.557791 Ni\n0.750000 0.354439 0.942209 Ni\n0.250000 0.758034 0.375790 Ge\n0.250000 0.258034 0.124210 Ge\n0.750000 0.241966 0.624210 Ge\n0.750000 0.741966 0.875790 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-V",
"density": 7.743091108861977,
"density_atomic": 0.0767466907256879,
"volume": 156.35853333261022,
"volume_molar": 7.846775806301089,
"formula_full": "V4 Ni4 Ge4",
"formula_reduced": "VNiGe",
"formula_anonymous": "ABC",
"energy": -81.94869192,
"energy_per_atom": -6.82905766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.94869192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.099000Z",
"spacegroup": 62
},
{
"id": "mp-555223",
"created_at": "2022-09-04T14:47:13.228945Z",
"structure_string": "Cs2 Mn1 F5\n1.0\n6.512570 0.000000 0.000000\n0.000000 6.512570 0.000000\n0.000000 0.000000 4.306486\nCs Mn F\n2 1 5\ndirect\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Mn\n0.793222 0.793222 0.000000 F\n0.793222 0.206778 0.000000 F\n0.206778 0.793222 0.000000 F\n0.000000 0.000000 0.500000 F\n0.206778 0.206778 0.000000 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"F"
],
"chemical_system": "Cs-F-Mn",
"density": 3.779584581837328,
"density_atomic": 0.04379879261590805,
"volume": 182.65343682314978,
"volume_molar": 13.74955883558469,
"formula_full": "Cs2 Mn1 F5",
"formula_reduced": "Cs2MnF5",
"formula_anonymous": "AB2C5",
"energy": -44.3596942,
"energy_per_atom": -5.544961775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.3816942,
"band_gap": 1.3155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.267000Z",
"spacegroup": 123
},
{
"id": "mp-561310",
"created_at": "2022-09-04T14:47:13.240613Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n4.209181 -7.290515 0.000000\n4.209181 7.290515 0.000000\n0.000000 0.000000 3.403761\nNa Li C O\n3 3 3 9\ndirect\n0.344482 0.344482 0.500000 Na\n0.000000 0.655518 0.500000 Na\n0.655518 0.000000 0.500000 Na\n0.710211 0.710211 0.000000 Li\n0.289789 0.000000 0.000000 Li\n0.000000 0.289789 0.000000 Li\n0.666667 0.333333 0.000000 C\n0.333333 0.666667 0.000000 C\n0.000000 0.000000 0.500000 C\n0.845524 0.845524 0.500000 O\n0.236522 0.748030 0.000000 O\n0.488493 0.251970 0.000000 O\n0.154476 0.000000 0.500000 O\n0.000000 0.154476 0.500000 O\n0.748030 0.236522 0.000000 O\n0.511507 0.763478 0.000000 O\n0.251970 0.488493 0.000000 O\n0.763478 0.511507 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 2.144750490066611,
"density_atomic": 0.08616435520024145,
"volume": 208.90308942913742,
"volume_molar": 6.989132276339631,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy": -120.79644203,
"energy_per_atom": -6.71091344611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.61344203000002,
"band_gap": 4.313400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.889000Z",
"spacegroup": 189
},
{
"id": "mp-1207466",
"created_at": "2022-09-04T14:47:13.293528Z",
"structure_string": "Zn4 H24\n1.0\n5.759033 0.000000 0.000000\n0.000000 8.197014 0.000000\n0.000000 0.000000 11.853079\nZn H\n4 24\ndirect\n0.138005 0.249271 0.149876 Zn\n0.861995 0.749271 0.850124 Zn\n0.861995 0.249271 0.649876 Zn\n0.138005 0.749271 0.350124 Zn\n0.173615 0.409716 0.085262 H\n0.826385 0.909716 0.914738 H\n0.826385 0.409716 0.585262 H\n0.173615 0.909716 0.414738 H\n0.563532 0.253426 0.125255 H\n0.436468 0.753426 0.874745 H\n0.436468 0.253426 0.625255 H\n0.563532 0.753426 0.374745 H\n0.097551 0.089476 0.215133 H\n0.902449 0.589476 0.784867 H\n0.902449 0.089476 0.715133 H\n0.097551 0.589476 0.284867 H\n0.743860 0.100901 0.451457 H\n0.256140 0.600901 0.548543 H\n0.256140 0.100901 0.951457 H\n0.743860 0.600901 0.048543 H\n0.170406 0.051270 0.985914 H\n0.829594 0.551270 0.014086 H\n0.829594 0.051270 0.485914 H\n0.170406 0.551270 0.514086 H\n0.594036 0.180939 0.161952 H\n0.405964 0.680939 0.838048 H\n0.405964 0.180939 0.661952 H\n0.594036 0.680939 0.338048 H\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"H"
],
"chemical_system": "H-Zn",
"density": 0.8482331809371512,
"density_atomic": 0.05004049631034912,
"volume": 559.5468083758631,
"volume_molar": 12.034534435172121,
"formula_full": "Zn4 H24",
"formula_reduced": "ZnH6",
"formula_anonymous": "AB6",
"energy": -85.65382968,
"energy_per_atom": -3.0590653457142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.35782968,
"band_gap": 4.6204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.658000Z",
"spacegroup": 29
},
{
"id": "mp-1106404",
"created_at": "2022-09-04T14:47:13.476717Z",
"structure_string": "Nd2 Fe8 B8\n1.0\n7.055419 0.000000 0.000000\n0.000000 7.055419 0.000000\n0.000000 0.000000 3.808940\nNd Fe B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.132030 0.388316 0.892556 Fe\n0.867970 0.611684 0.892556 Fe\n0.888316 0.367970 0.392556 Fe\n0.111684 0.632030 0.392556 Fe\n0.367970 0.111684 0.607444 Fe\n0.632030 0.888316 0.607444 Fe\n0.611684 0.132030 0.107444 Fe\n0.388316 0.867970 0.107444 Fe\n0.665195 0.798275 0.105631 B\n0.334805 0.201725 0.105631 B\n0.298275 0.834805 0.605631 B\n0.701725 0.165195 0.605631 B\n0.834805 0.701725 0.394369 B\n0.165195 0.298275 0.394369 B\n0.201725 0.665195 0.894369 B\n0.798275 0.334805 0.894369 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.1966361330464474,
"density_atomic": 0.09493421267765255,
"volume": 189.6049853082859,
"volume_molar": 6.343488390690165,
"formula_full": "Nd2 Fe8 B8",
"formula_reduced": "Nd(FeB)4",
"formula_anonymous": "AB4C4",
"energy": -138.48300767,
"energy_per_atom": -7.693500426111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.48300767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8537753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.066000Z",
"spacegroup": 86
},
{
"id": "mp-1219485",
"created_at": "2022-09-04T14:47:13.497335Z",
"structure_string": "Re1 Mo1\n1.0\n1.566146 -2.223089 0.000000\n1.566146 2.223089 0.000000\n0.000000 0.000000 4.457651\nRe Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Re",
"Mo"
],
"chemical_system": "Mo-Re",
"density": 15.093827410702433,
"density_atomic": 0.06443247903100759,
"volume": 31.0402460075689,
"volume_molar": 9.346436534130397,
"formula_full": "Re1 Mo1",
"formula_reduced": "ReMo",
"formula_anonymous": "AB",
"energy": -23.08071648,
"energy_per_atom": -11.54035824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.08071648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.917000Z",
"spacegroup": 65
},
{
"id": "mp-1120751",
"created_at": "2022-09-04T14:47:12.770624Z",
"structure_string": "Ba6 Zn1 Co5 Si6 O24\n1.0\n8.837923 0.000000 0.000000\n-0.002794 9.226773 0.000000\n-0.003299 -4.608537 7.998724\nBa Zn Co Si O\n6 1 5 6 24\ndirect\n0.778090 0.666778 0.333095 Ba\n0.277679 0.333295 0.666248 Ba\n0.770466 0.333241 0.666925 Ba\n0.270363 0.665933 0.333468 Ba\n0.750462 0.999629 0.999731 Ba\n0.250436 0.001024 0.000459 Ba\n0.466219 0.329997 0.319397 Zn\n0.964343 0.318237 0.988583 Co\n0.464148 0.988377 0.669721 Co\n0.964182 0.670077 0.681583 Co\n0.464056 0.681632 0.011420 Co\n0.964354 0.011533 0.329722 Co\n0.567714 0.011263 0.340102 Si\n0.067357 0.340238 0.329213 Si\n0.567358 0.328512 0.988904 Si\n0.067471 0.989002 0.659892 Si\n0.567348 0.660071 0.670776 Si\n0.067549 0.670946 0.010991 Si\n0.476844 0.087800 0.236199 O\n0.975416 0.237356 0.150020 O\n0.475786 0.149006 0.911649 O\n0.975673 0.912378 0.762733 O\n0.475666 0.762644 0.850046 O\n0.975705 0.850246 0.087610 O\n0.510305 0.096415 0.535747 O\n0.009951 0.536206 0.440021 O\n0.510468 0.440011 0.904223 O\n0.010393 0.903873 0.463939 O\n0.509366 0.464066 0.560743 O\n0.010517 0.559962 0.096209 O\n0.549421 0.805803 0.239824 O\n0.049622 0.239962 0.434586 O\n0.549007 0.433648 0.194376 O\n0.049538 0.194558 0.760172 O\n0.549764 0.760061 0.565206 O\n0.049573 0.565578 0.805605 O\n0.246234 0.345860 0.280703 O\n0.746342 0.280401 0.935500 O\n0.246433 0.935128 0.654885 O\n0.746229 0.654289 0.719258 O\n0.246550 0.719927 0.065015 O\n0.746602 0.065004 0.345436 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-O-Si-Zn",
"density": 4.4209135370363475,
"density_atomic": 0.06439149810765947,
"volume": 652.2600224299492,
"volume_molar": 9.352384921890266,
"formula_full": "Ba6 Zn1 Co5 Si6 O24",
"formula_reduced": "Ba6ZnCo5(SiO4)6",
"formula_anonymous": "AB5C6D6E24",
"energy": -317.89505745,
"energy_per_atom": -7.568929939285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.21705745,
"band_gap": 3.061,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9996394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.367000Z",
"spacegroup": 1
},
{
"id": "mp-1192563",
"created_at": "2022-09-04T14:47:12.773998Z",
"structure_string": "Lu2 Al20 Os4\n1.0\n4.563525 -5.114480 0.000000\n4.563525 5.114480 0.000000\n0.000000 0.000000 9.129049\nLu Al Os\n2 20 4\ndirect\n0.868845 0.131155 0.750000 Lu\n0.131155 0.868845 0.250000 Lu\n0.518912 0.783133 0.750000 Al\n0.783133 0.518912 0.250000 Al\n0.481088 0.216867 0.250000 Al\n0.216867 0.481088 0.750000 Al\n0.624035 0.375965 0.953571 Al\n0.375965 0.624035 0.046429 Al\n0.624035 0.375965 0.546429 Al\n0.375965 0.624035 0.453571 Al\n0.418259 0.148188 0.750000 Al\n0.148188 0.418259 0.250000 Al\n0.581741 0.851812 0.250000 Al\n0.851812 0.581741 0.750000 Al\n0.845399 0.154601 0.399232 Al\n0.154601 0.845399 0.600768 Al\n0.845399 0.154601 0.100768 Al\n0.154601 0.845399 0.899232 Al\n0.775807 0.775807 0.000000 Al\n0.775807 0.775807 0.500000 Al\n0.224193 0.224193 0.000000 Al\n0.224193 0.224193 0.500000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Os"
],
"chemical_system": "Al-Lu-Os",
"density": 6.431365130804182,
"density_atomic": 0.061012089050714355,
"volume": 426.14505427585556,
"volume_molar": 9.87040577318093,
"formula_full": "Lu2 Al20 Os4",
"formula_reduced": "Lu(Al5Os)2",
"formula_anonymous": "AB2C10",
"energy": -140.39461748,
"energy_per_atom": -5.39979298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.39461748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.179000Z",
"spacegroup": 63
},
{
"id": "mp-26367",
"created_at": "2022-09-04T14:47:12.799239Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n6.690308 5.684020 0.000000\n-6.690308 5.684020 0.000000\n0.000000 2.474909 5.676472\nLi Mn P O\n6 4 6 24\ndirect\n0.698422 0.301578 0.250000 Li\n0.981976 0.018024 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.018024 0.981976 0.750000 Li\n0.301578 0.698422 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.054438 0.363867 0.379596 Mn\n0.363867 0.054438 0.879596 Mn\n0.636133 0.945562 0.120404 Mn\n0.945562 0.636133 0.620404 Mn\n0.671050 0.862034 0.631052 P\n0.862034 0.671050 0.131052 P\n0.708541 0.291459 0.750000 P\n0.291459 0.708541 0.250000 P\n0.328950 0.137966 0.368948 P\n0.137966 0.328950 0.868948 P\n0.981316 0.664750 0.897812 O\n0.853233 0.855808 0.588016 O\n0.621837 0.951368 0.818254 O\n0.664750 0.981316 0.397812 O\n0.018684 0.335250 0.102188 O\n0.146767 0.144192 0.411984 O\n0.378163 0.048632 0.181746 O\n0.335250 0.018684 0.602188 O\n0.144192 0.146767 0.911984 O\n0.048632 0.378163 0.681746 O\n0.448770 0.302080 0.292680 O\n0.257445 0.532867 0.233562 O\n0.302080 0.448770 0.792680 O\n0.273661 0.818569 0.020420 O\n0.532867 0.257445 0.733562 O\n0.181431 0.726339 0.479580 O\n0.818569 0.273661 0.520420 O\n0.467133 0.742555 0.266438 O\n0.726339 0.181431 0.979580 O\n0.697920 0.551230 0.207320 O\n0.742555 0.467133 0.766438 O\n0.551230 0.697920 0.707320 O\n0.951368 0.621837 0.318254 O\n0.855808 0.853233 0.088016 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.197114540838348,
"density_atomic": 0.09265093076560638,
"volume": 431.7279888012597,
"volume_molar": 6.499816796482223,
"formula_full": "Li6 Mn4 P6 O24",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -301.11027691000004,
"energy_per_atom": -7.527756922750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.95027691,
"band_gap": 0.7353000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.679000Z",
"spacegroup": 15
},
{
"id": "mp-1180929",
"created_at": "2022-09-04T14:47:12.903348Z",
"structure_string": "Lu4 S6\n1.0\n6.703912 3.934918 11.529071\n-2.513197 3.981467 5.316738\n-4.541086 -5.043268 -4.023295\nLu S\n4 6\ndirect\n0.267746 0.269519 0.212901 Lu\n0.732254 0.730481 0.787099 Lu\n0.054845 0.769519 0.787099 Lu\n0.945155 0.230481 0.212901 Lu\n0.364733 0.811153 0.107523 S\n0.935033 0.250000 0.870067 S\n0.742790 0.688847 0.107523 S\n0.635267 0.188847 0.892477 S\n0.064967 0.750000 0.129933 S\n0.257210 0.311153 0.892477 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Lu",
"S"
],
"chemical_system": "Lu-S",
"density": 5.071397048862857,
"density_atomic": 0.0342285156184141,
"volume": 292.1540656767554,
"volume_molar": 17.593929071117056,
"formula_full": "Lu4 S6",
"formula_reduced": "Lu2S3",
"formula_anonymous": "A2B3",
"energy": -64.97204203,
"energy_per_atom": -6.497204203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.95404203,
"band_gap": 2.5165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.930000Z",
"spacegroup": 15
},
{
"id": "mp-753939",
"created_at": "2022-09-04T14:47:12.907160Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n4.868779 0.000000 0.000000\n0.000000 7.169465 0.000000\n0.000000 0.000000 10.870271\nLi Sn P O\n4 4 4 16\ndirect\n0.470946 0.744259 0.241483 Li\n0.529054 0.244259 0.258517 Li\n0.029054 0.255741 0.741483 Li\n0.970946 0.755741 0.758517 Li\n0.945368 0.005015 0.041210 Sn\n0.054632 0.505015 0.458790 Sn\n0.554632 0.994985 0.541210 Sn\n0.445368 0.494985 0.958790 Sn\n0.874304 0.511970 0.167435 P\n0.125696 0.011970 0.332565 P\n0.625696 0.488030 0.667435 P\n0.374304 0.988030 0.832565 P\n0.745734 0.681403 0.095249 O\n0.767139 0.334751 0.096394 O\n0.187219 0.522497 0.179942 O\n0.267913 0.007790 0.201902 O\n0.732087 0.507790 0.298098 O\n0.812781 0.022497 0.320058 O\n0.232861 0.834751 0.403606 O\n0.254266 0.181403 0.404751 O\n0.754266 0.318597 0.595249 O\n0.732861 0.665249 0.596394 O\n0.312781 0.477503 0.679942 O\n0.232087 0.992210 0.701902 O\n0.767913 0.492210 0.798098 O\n0.687219 0.977503 0.820058 O\n0.267139 0.165249 0.903606 O\n0.245734 0.818597 0.904751 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.861992593418202,
"density_atomic": 0.07379226641484057,
"volume": 379.443556355776,
"volume_molar": 8.160937524462415,
"formula_full": "Li4 Sn4 P4 O16",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -191.93015338,
"energy_per_atom": -6.854648335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.93815338,
"band_gap": 3.1876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.328000Z",
"spacegroup": 19
},
{
"id": "mp-775103",
"created_at": "2022-09-04T14:47:12.928595Z",
"structure_string": "V8 O6 F18\n1.0\n5.272351 0.000000 0.000000\n-2.623264 -4.729621 0.000000\n-2.489706 1.119950 -17.319572\nV O F\n8 6 18\ndirect\n0.754877 0.379395 0.124974 V\n0.737547 0.892420 0.629960 V\n0.523739 0.731815 0.249431 V\n0.495947 0.241595 0.750109 V\n0.216444 0.095286 0.372770 V\n0.251584 0.654844 0.871297 V\n0.991210 0.027054 0.001332 V\n0.969036 0.468996 0.504464 V\n0.799041 0.193523 0.558600 O\n0.853191 0.205974 0.041506 O\n0.858819 0.914878 0.333138 O\n0.652009 0.548257 0.207669 O\n0.665937 0.046864 0.700922 O\n0.299322 0.923900 0.814908 O\n0.338011 0.162919 0.082539 F\n0.792358 0.688550 0.060423 F\n0.716241 0.068431 0.188890 F\n0.355884 0.959612 0.293245 F\n0.324907 0.662588 0.583537 F\n0.321243 0.450885 0.791136 F\n0.169798 0.596371 0.168056 F\n0.165069 0.085144 0.664081 F\n0.171269 0.289786 0.459216 F\n0.290440 0.437500 0.315340 F\n0.715962 0.571865 0.687855 F\n0.822861 0.708365 0.542614 F\n0.828317 0.415514 0.836354 F\n0.167813 0.798120 0.960504 F\n0.655521 0.325383 0.415007 F\n0.215971 0.323205 0.934424 F\n0.205370 0.799509 0.441062 F\n0.674257 0.831452 0.914632 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2508334670059345,
"density_atomic": 0.07409385087332364,
"volume": 431.88469249235783,
"volume_molar": 8.127720032119669,
"formula_full": "V8 O6 F18",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -231.37874268,
"energy_per_atom": -7.23058570875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.34074268,
"band_gap": 1.4002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.403000Z",
"spacegroup": 1
}
]
}