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_theoretical&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12180",
"results": [
{
"id": "mp-1205845",
"created_at": "2022-09-04T14:39:47.652436Z",
"structure_string": "Ba2 Gd1 U1 O6\n1.0\n0.000000 4.434063 4.434063\n4.434063 0.000000 4.434063\n4.434063 4.434063 0.000000\nBa Gd U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 U\n0.757146 0.242854 0.242854 O\n0.242854 0.757146 0.757146 O\n0.242854 0.757146 0.242854 O\n0.757146 0.242854 0.757146 O\n0.242854 0.242854 0.757146 O\n0.757146 0.757146 0.242854 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"U",
"O"
],
"chemical_system": "Ba-Gd-O-U",
"density": 7.294612269902189,
"density_atomic": 0.057354094327784745,
"volume": 174.3554687281598,
"volume_molar": 10.499931749567565,
"formula_full": "Ba2 Gd1 U1 O6",
"formula_reduced": "Ba2GdUO6",
"formula_anonymous": "ABC2D6",
"energy": -95.07937991999998,
"energy_per_atom": -9.507937991999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.95737992,
"band_gap": 0.8429000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9864228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.792000Z",
"spacegroup": 225
},
{
"id": "mp-1213648",
"created_at": "2022-09-04T14:39:47.658450Z",
"structure_string": "Cs2 Tm2 Mn2 Se6\n1.0\n2.108374 -8.107918 0.000000\n2.108374 8.107918 0.000000\n0.000000 0.000000 10.951679\nCs Tm Mn Se\n2 2 2 6\ndirect\n0.256958 0.743042 0.250000 Cs\n0.743042 0.256958 0.750000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.536790 0.463210 0.250000 Mn\n0.463210 0.536790 0.750000 Mn\n0.614428 0.385572 0.054767 Se\n0.385572 0.614428 0.945233 Se\n0.385572 0.614428 0.554767 Se\n0.614428 0.385572 0.445233 Se\n0.945623 0.054377 0.250000 Se\n0.054377 0.945623 0.750000 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Tm",
"Mn",
"Se"
],
"chemical_system": "Cs-Mn-Se-Tm",
"density": 5.265595600109138,
"density_atomic": 0.032048930754024964,
"volume": 374.4274681767017,
"volume_molar": 18.790457648087653,
"formula_full": "Cs2 Tm2 Mn2 Se6",
"formula_reduced": "CsTmMnSe3",
"formula_anonymous": "ABCD3",
"energy": -68.75853081999999,
"energy_per_atom": -5.7298775683333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.92653082,
"band_gap": 0.5038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.168000Z",
"spacegroup": 63
},
{
"id": "mp-1216413",
"created_at": "2022-09-04T14:39:47.683214Z",
"structure_string": "V2 Co2 Sb2\n1.0\n-2.244379 -3.885839 0.000000\n-4.488758 0.000000 0.000000\n0.000000 0.000000 -5.234645\nV Co Sb\n2 2 2\ndirect\n0.333379 0.333311 0.250000 V\n0.666621 0.666689 0.750000 V\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333375 0.333312 0.750000 Sb\n0.666625 0.666688 0.250000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"V",
"Co",
"Sb"
],
"chemical_system": "Co-Sb-V",
"density": 8.42528254329276,
"density_atomic": 0.06571326126599537,
"volume": 91.3057712310623,
"volume_molar": 9.16427010923026,
"formula_full": "V2 Co2 Sb2",
"formula_reduced": "VCoSb",
"formula_anonymous": "ABC",
"energy": -39.0094126,
"energy_per_atom": -6.501568766666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.6254126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9493668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.586000Z",
"spacegroup": 194
},
{
"id": "mp-1225995",
"created_at": "2022-09-04T14:39:47.688930Z",
"structure_string": "Co1 Re1\n1.0\n1.341672 -2.323844 0.000000\n1.341672 2.323844 0.000000\n0.000000 0.000000 4.151993\nCo Re\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Re\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Co",
"Re"
],
"chemical_system": "Co-Re",
"density": 15.722575524471504,
"density_atomic": 0.07724850096559549,
"volume": 25.89047004149309,
"volume_molar": 7.795802746621721,
"formula_full": "Co1 Re1",
"formula_reduced": "CoRe",
"formula_anonymous": "AB",
"energy": -19.39915489,
"energy_per_atom": -9.699577445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.39915489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.161000Z",
"spacegroup": 187
},
{
"id": "mp-1216289",
"created_at": "2022-09-04T14:39:47.692189Z",
"structure_string": "Zn8 P6 O26\n1.0\n5.097262 0.000000 0.000000\n-2.123625 9.355433 0.000000\n-2.400368 -3.428554 12.736915\nZn P O\n8 6 26\ndirect\n0.116381 0.690730 0.154013 Zn\n0.878031 0.306934 0.849729 Zn\n0.951919 0.158852 0.276843 Zn\n0.045339 0.845385 0.719227 Zn\n0.544299 0.470766 0.203941 Zn\n0.444829 0.525495 0.795133 Zn\n0.856347 0.661655 0.462860 Zn\n0.138159 0.336477 0.536518 Zn\n0.575713 0.326259 0.394763 P\n0.420823 0.673536 0.606591 P\n0.951922 0.327822 0.093379 P\n0.044918 0.675574 0.907875 P\n0.747128 0.821799 0.285661 P\n0.249710 0.180719 0.716604 P\n0.835184 0.828820 0.403650 O\n0.157096 0.172274 0.598710 O\n0.043647 0.744734 0.022158 O\n0.954857 0.256900 0.979451 O\n0.618860 0.202328 0.312827 O\n0.378842 0.796424 0.690267 O\n0.927491 0.951406 0.258172 O\n0.072419 0.051953 0.746055 O\n0.792048 0.675780 0.218189 O\n0.204199 0.326305 0.785042 O\n0.731274 0.715710 0.597567 O\n0.265738 0.284616 0.403884 O\n0.174467 0.486449 0.134116 O\n0.827323 0.519105 0.861920 O\n0.502599 0.998659 0.498335 O\n0.230234 0.637163 0.497070 O\n0.767483 0.365524 0.504603 O\n0.665289 0.348435 0.099299 O\n0.332900 0.662878 0.896515 O\n0.438219 0.815890 0.259167 O\n0.560148 0.189060 0.741232 O\n0.623285 0.473873 0.355118 O\n0.373375 0.525399 0.645077 O\n0.059054 0.234533 0.163178 O\n0.939596 0.776982 0.840569 O\n0.790858 0.909801 0.949792 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 3.075917797470164,
"density_atomic": 0.06585593058014408,
"volume": 607.3864517231531,
"volume_molar": 9.144416769984431,
"formula_full": "Zn8 P6 O26",
"formula_reduced": "Zn4P3O13",
"formula_anonymous": "A3B4C13",
"energy": -254.0576639,
"energy_per_atom": -6.3514415975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.1956639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.674000Z",
"spacegroup": 1
},
{
"id": "mp-1044815",
"created_at": "2022-09-04T14:39:47.694045Z",
"structure_string": "Ca4 Sb8 P8 O36\n1.0\n7.001758 0.000000 0.000000\n0.000000 7.148893 0.000000\n0.000000 0.000000 15.790859\nCa Sb P O\n4 8 8 36\ndirect\n0.750000 0.901779 0.778662 Ca\n0.750000 0.598221 0.278662 Ca\n0.250000 0.401779 0.721338 Ca\n0.250000 0.098221 0.221338 Ca\n0.750000 0.392898 0.883101 Sb\n0.250000 0.607102 0.116899 Sb\n0.250000 0.892898 0.616899 Sb\n0.750000 0.107102 0.383101 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.392654 0.920403 P\n0.750000 0.607346 0.079597 P\n0.750000 0.892654 0.579597 P\n0.250000 0.107346 0.420403 P\n0.750000 0.401576 0.691870 P\n0.750000 0.098424 0.191870 P\n0.250000 0.901576 0.808130 P\n0.250000 0.598424 0.308130 P\n0.063479 0.611841 0.362485 O\n0.563479 0.388159 0.637515 O\n0.936521 0.111841 0.137515 O\n0.436521 0.888159 0.862485 O\n0.936521 0.388159 0.637515 O\n0.436521 0.611841 0.362485 O\n0.063479 0.888159 0.862485 O\n0.563479 0.111841 0.137515 O\n0.250000 0.281512 0.483985 O\n0.750000 0.718488 0.516015 O\n0.750000 0.781512 0.016015 O\n0.250000 0.218488 0.983985 O\n0.750000 0.119526 0.924068 O\n0.250000 0.880474 0.075932 O\n0.250000 0.619526 0.575932 O\n0.750000 0.380474 0.424068 O\n0.750000 0.236294 0.758214 O\n0.250000 0.763706 0.241786 O\n0.250000 0.736294 0.741786 O\n0.750000 0.263706 0.258214 O\n0.425893 0.124424 0.361219 O\n0.925893 0.875576 0.638781 O\n0.574107 0.624424 0.138781 O\n0.074107 0.375576 0.861219 O\n0.574107 0.875576 0.638781 O\n0.074107 0.124424 0.361219 O\n0.425893 0.375576 0.861219 O\n0.925893 0.624424 0.138781 O\n0.750000 0.426459 0.028127 O\n0.250000 0.081311 0.754049 O\n0.250000 0.418689 0.254049 O\n0.750000 0.581311 0.745951 O\n0.750000 0.073541 0.528127 O\n0.250000 0.926459 0.471873 O\n0.250000 0.573541 0.971873 O\n0.750000 0.918689 0.245951 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"Sb",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sb",
"density": 4.1138242462325625,
"density_atomic": 0.0708494328726049,
"volume": 790.4085852132957,
"volume_molar": 8.499913853690932,
"formula_full": "Ca4 Sb8 P8 O36",
"formula_reduced": "CaSb2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -403.21501223,
"energy_per_atom": -7.200268075535715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.48301223,
"band_gap": 2.2597,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.944000Z",
"spacegroup": 62
},
{
"id": "mp-1184471",
"created_at": "2022-09-04T14:39:59.719196Z",
"structure_string": "Gd1 Cd1 O3\n1.0\n4.138427 0.000000 0.000000\n0.000000 4.138427 0.000000\n0.000000 0.000000 4.138427\nGd Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Cd",
"O"
],
"chemical_system": "Cd-Gd-O",
"density": 7.442256580708544,
"density_atomic": 0.07054465401372195,
"volume": 70.87709295487406,
"volume_molar": 8.536636608677117,
"formula_full": "Gd1 Cd1 O3",
"formula_reduced": "GdCdO3",
"formula_anonymous": "ABC3",
"energy": -38.9357463,
"energy_per_atom": -7.78714926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.8747463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9336049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.253000Z",
"spacegroup": 221
},
{
"id": "mp-1111710",
"created_at": "2022-09-04T14:39:47.697479Z",
"structure_string": "Cs1 Rb2 Al1 Cl6\n1.0\n0.000000 5.581574 5.581574\n5.581574 0.000000 5.581574\n5.581574 5.581574 0.000000\nCs Rb Al Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.789831 0.210169 0.210169 Cl\n0.210169 0.210169 0.789831 Cl\n0.210169 0.789831 0.789831 Cl\n0.210169 0.789831 0.210169 Cl\n0.789831 0.210169 0.789831 Cl\n0.789831 0.789831 0.210169 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Cs-Rb",
"density": 2.5952608943981175,
"density_atomic": 0.02875411090460229,
"volume": 347.7763591152955,
"volume_molar": 20.943581875926185,
"formula_full": "Cs1 Rb2 Al1 Cl6",
"formula_reduced": "CsRb2AlCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.91162299,
"energy_per_atom": -3.891162299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.22762299,
"band_gap": 4.4662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.105000Z",
"spacegroup": 225
},
{
"id": "mp-1223506",
"created_at": "2022-09-04T14:39:47.701888Z",
"structure_string": "K1 Ba2 Bi2 O7\n1.0\n-2.185947 2.185947 11.158533\n2.185947 -2.185947 11.158533\n2.185947 2.185947 -11.158533\nK Ba Bi O\n1 2 2 7\ndirect\n0.686139 0.686139 0.000000 K\n0.505031 0.505031 0.000000 Ba\n0.311139 0.311139 0.000000 Ba\n0.902794 0.902794 0.000000 Bi\n0.103329 0.103329 0.000000 Bi\n0.807852 0.807852 0.000000 O\n0.197131 0.197131 0.000000 O\n0.903549 0.403549 0.500000 O\n0.403549 0.903549 0.500000 O\n0.089803 0.589803 0.500000 O\n0.589803 0.089803 0.500000 O\n0.999881 0.999881 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O",
"density": 6.568941261576043,
"density_atomic": 0.05626455608334158,
"volume": 213.27814232151877,
"volume_molar": 10.703258284095828,
"formula_full": "K1 Ba2 Bi2 O7",
"formula_reduced": "KBa2Bi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -72.83042757,
"energy_per_atom": -6.0692022974999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.02142757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.092000Z",
"spacegroup": 107
},
{
"id": "mp-26513",
"created_at": "2022-09-04T14:39:47.712040Z",
"structure_string": "Li6 Cu6 P6 O24\n1.0\n5.038341 -6.901055 0.000000\n5.038341 6.901055 0.000000\n-4.414087 0.000000 7.316097\nLi Cu P O\n6 6 6 24\ndirect\n0.898832 0.124278 0.727193 Li\n0.727193 0.898832 0.124278 Li\n0.198920 0.611544 0.420492 Li\n0.124278 0.727193 0.898832 Li\n0.611544 0.420492 0.198920 Li\n0.420492 0.198920 0.611544 Li\n0.535855 0.931878 0.764879 Cu\n0.233585 0.460728 0.042149 Cu\n0.931878 0.764879 0.535855 Cu\n0.042149 0.233585 0.460728 Cu\n0.764879 0.535855 0.931878 Cu\n0.460728 0.042149 0.233585 Cu\n0.279060 0.095561 0.876737 P\n0.785717 0.388684 0.573047 P\n0.876737 0.279060 0.095561 P\n0.388684 0.573047 0.785717 P\n0.573047 0.785717 0.388684 P\n0.095561 0.876737 0.279060 P\n0.904865 0.598398 0.655998 O\n0.655998 0.904865 0.598398 O\n0.289563 0.986302 0.992342 O\n0.986302 0.992342 0.289563 O\n0.074232 0.773133 0.398359 O\n0.604219 0.916842 0.295465 O\n0.992342 0.289563 0.986302 O\n0.398359 0.074232 0.773133 O\n0.077851 0.020071 0.737236 O\n0.301006 0.005065 0.356912 O\n0.916842 0.295465 0.604219 O\n0.368563 0.654519 0.308810 O\n0.673439 0.348537 0.681547 O\n0.654519 0.308810 0.368563 O\n0.308810 0.368563 0.654519 O\n0.737236 0.077851 0.020071 O\n0.773133 0.398359 0.074232 O\n0.598398 0.655998 0.904865 O\n0.356912 0.301006 0.005065 O\n0.295465 0.604219 0.916842 O\n0.005065 0.356912 0.301006 O\n0.681547 0.673439 0.348537 O\n0.348537 0.681547 0.673439 O\n0.020071 0.737236 0.077851 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.240235468180445,
"density_atomic": 0.0825537476562794,
"volume": 508.75945904807503,
"volume_molar": 7.294812084211818,
"formula_full": "Li6 Cu6 P6 O24",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -279.46678425,
"energy_per_atom": -6.6539710535714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.97878425,
"band_gap": 0.0479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9810409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.213000Z",
"spacegroup": 146
},
{
"id": "mp-1048032",
"created_at": "2022-09-04T14:39:47.716178Z",
"structure_string": "Ba2 Tl2 Sb4 O12\n1.0\n3.833223 0.000477 -0.352964\n-0.032005 3.833190 -0.352962\n0.212023 0.213865 23.290826\nBa Tl Sb O\n2 2 4 12\ndirect\n0.160247 0.160252 0.320260 Ba\n0.839805 0.839789 0.679808 Ba\n0.724904 0.724915 0.449476 Tl\n0.275128 0.275115 0.550514 Tl\n0.531375 0.531394 0.062431 Sb\n0.399634 0.399624 0.799629 Sb\n0.600391 0.600396 0.200510 Sb\n0.468578 0.468584 0.937530 Sb\n0.380809 0.880742 0.761640 O\n0.541473 0.041450 0.082506 O\n0.230381 0.230366 0.460891 O\n0.958511 0.458449 0.917360 O\n0.769621 0.769615 0.539093 O\n0.119274 0.619238 0.238432 O\n0.619219 0.119277 0.238417 O\n0.318801 0.318788 0.637873 O\n0.880752 0.380797 0.761641 O\n0.041496 0.541551 0.082666 O\n0.458390 0.958445 0.917226 O\n0.681211 0.681211 0.362097 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 6.599747764477538,
"density_atomic": 0.05834270740109563,
"volume": 342.8020551481026,
"volume_molar": 10.322011144595782,
"formula_full": "Ba2 Tl2 Sb4 O12",
"formula_reduced": "BaTl(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -119.10668307,
"energy_per_atom": -5.9553341535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.86268307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.961000Z",
"spacegroup": 139
},
{
"id": "mp-1228763",
"created_at": "2022-09-04T14:39:47.726172Z",
"structure_string": "Al16 V10\n1.0\n6.542451 4.565659 0.000000\n-6.542451 4.565659 0.000000\n0.000000 4.455464 6.555590\nAl V\n16 10\ndirect\n0.643479 0.383428 0.351067 Al\n0.655670 0.655670 0.597315 Al\n0.383428 0.643479 0.351067 Al\n0.258452 0.612967 0.734452 Al\n0.757071 0.347616 0.987188 Al\n0.005761 0.355016 0.264300 Al\n0.355016 0.005761 0.264300 Al\n0.347616 0.757071 0.987188 Al\n0.612967 0.258452 0.734452 Al\n0.738052 0.007640 0.647714 Al\n0.248248 0.248248 0.412381 Al\n0.007640 0.738052 0.647714 Al\n0.647534 0.002201 0.353064 Al\n0.645902 0.645902 0.997645 Al\n0.002201 0.647534 0.353064 Al\n0.356235 0.356235 0.998218 Al\n0.340562 0.340562 0.666962 V\n0.990991 0.658706 0.007090 V\n0.658706 0.990991 0.007090 V\n0.002906 0.002906 0.333424 V\n0.004192 0.345802 0.645227 V\n0.345802 0.004192 0.645227 V\n0.792102 0.792102 0.204154 V\n0.004063 0.202245 0.002873 V\n0.202245 0.004063 0.002873 V\n0.993161 0.993161 0.803951 V\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"V"
],
"chemical_system": "Al-V",
"density": 3.9903243066879557,
"density_atomic": 0.06638769923692052,
"volume": 391.63881711298245,
"volume_molar": 9.071169552824143,
"formula_full": "Al16 V10",
"formula_reduced": "Al8V5",
"formula_anonymous": "A5B8",
"energy": -156.51687118,
"energy_per_atom": -6.019879660769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.51687118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.176000Z",
"spacegroup": 8
}
]
}