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=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=116",
"results": [
{
"id": "mp-1043103",
"created_at": "2022-09-04T14:43:53.632567Z",
"structure_string": "Mg4 Fe4 Ni4 P8 O36\n1.0\n6.284473 0.000000 0.000000\n0.000000 7.247488 0.000000\n0.000000 0.000000 14.202428\nMg Fe Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.409007 0.224002 Mg\n0.750000 0.090993 0.724002 Mg\n0.250000 0.590993 0.775998 Mg\n0.250000 0.909007 0.275998 Mg\n0.750000 0.854477 0.117830 Fe\n0.250000 0.145523 0.882170 Fe\n0.250000 0.354477 0.382170 Fe\n0.750000 0.645523 0.617830 Fe\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.857555 0.070105 P\n0.750000 0.142445 0.929895 P\n0.750000 0.357555 0.429895 P\n0.250000 0.642445 0.570105 P\n0.750000 0.881432 0.303720 P\n0.250000 0.118568 0.696280 P\n0.250000 0.381432 0.196280 P\n0.750000 0.618568 0.803720 P\n0.460969 0.110272 0.638298 O\n0.960969 0.889728 0.361702 O\n0.539031 0.610272 0.861702 O\n0.039031 0.389728 0.138298 O\n0.539031 0.889728 0.361702 O\n0.039031 0.110272 0.638298 O\n0.460969 0.389728 0.138298 O\n0.960969 0.610272 0.861702 O\n0.250000 0.833408 0.521830 O\n0.750000 0.166592 0.478170 O\n0.750000 0.333408 0.978170 O\n0.250000 0.666592 0.021830 O\n0.750000 0.633522 0.049108 O\n0.250000 0.366478 0.950892 O\n0.250000 0.133522 0.450892 O\n0.750000 0.866478 0.549108 O\n0.750000 0.699925 0.242655 O\n0.250000 0.300075 0.757345 O\n0.250000 0.199925 0.257345 O\n0.750000 0.800075 0.742655 O\n0.062614 0.628098 0.640406 O\n0.562614 0.371902 0.359594 O\n0.937386 0.128098 0.859594 O\n0.437386 0.871902 0.140406 O\n0.937386 0.371902 0.359594 O\n0.437386 0.628098 0.640406 O\n0.062614 0.871902 0.140406 O\n0.562614 0.128098 0.859594 O\n0.750000 0.462455 0.727432 O\n0.250000 0.537545 0.272568 O\n0.250000 0.962455 0.772568 O\n0.750000 0.037545 0.227432 O\n0.750000 0.506777 0.503701 O\n0.250000 0.493223 0.496299 O\n0.250000 0.006777 0.996299 O\n0.750000 0.993223 0.003701 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P",
"density": 3.5402925103450666,
"density_atomic": 0.0865703276183235,
"volume": 646.8729129326642,
"volume_molar": 6.956356670556658,
"formula_full": "Mg4 Fe4 Ni4 P8 O36",
"formula_reduced": "MgFeNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -413.27477575,
"energy_per_atom": -7.379906709821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.35477575,
"band_gap": 0.2168999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.216000Z",
"spacegroup": 62
},
{
"id": "mp-1208102",
"created_at": "2022-09-04T14:43:53.633969Z",
"structure_string": "Tm12 Al20 O48\n1.0\n-6.010456 6.010456 6.010456\n6.010456 -6.010456 6.010456\n6.010456 6.010456 -6.010456\nTm Al O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.477324 0.379862 0.298266 O\n0.522676 0.620138 0.701734 O\n0.581596 0.179059 0.201734 O\n0.918404 0.120138 0.597463 O\n0.298266 0.477324 0.379862 O\n0.320941 0.918404 0.298266 O\n0.418404 0.820941 0.798266 O\n0.081596 0.879862 0.402537 O\n0.701734 0.522676 0.620138 O\n0.679059 0.081596 0.701734 O\n0.022676 0.320941 0.902537 O\n0.201734 0.581596 0.179059 O\n0.120138 0.022676 0.201734 O\n0.977324 0.679059 0.097463 O\n0.798266 0.418404 0.820941 O\n0.879862 0.977324 0.798266 O\n0.597463 0.918404 0.120138 O\n0.179059 0.477324 0.597463 O\n0.402537 0.081596 0.879862 O\n0.820941 0.522676 0.402537 O\n0.902537 0.022676 0.320941 O\n0.379862 0.581596 0.902537 O\n0.097463 0.977324 0.679059 O\n0.620138 0.418404 0.097463 O\n0.379862 0.298266 0.477324 O\n0.581596 0.902537 0.379862 O\n0.620138 0.701734 0.522676 O\n0.418404 0.097463 0.620138 O\n0.120138 0.597463 0.918404 O\n0.022676 0.201734 0.120138 O\n0.879862 0.402537 0.081596 O\n0.977324 0.798266 0.879862 O\n0.320941 0.902537 0.022676 O\n0.918404 0.298266 0.320941 O\n0.679059 0.097463 0.977324 O\n0.081596 0.701734 0.679059 O\n0.179059 0.201734 0.581596 O\n0.477324 0.597463 0.179059 O\n0.820941 0.798266 0.418404 O\n0.522676 0.402537 0.820941 O\n0.298266 0.320941 0.918404 O\n0.701734 0.679059 0.081596 O\n0.201734 0.120138 0.022676 O\n0.798266 0.879862 0.977324 O\n0.902537 0.379862 0.581596 O\n0.097463 0.620138 0.418404 O\n0.597463 0.179059 0.477324 O\n0.402537 0.820941 0.522676 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tm",
"Al",
"O"
],
"chemical_system": "Al-O-Tm",
"density": 6.375852466182961,
"density_atomic": 0.09211020079054176,
"volume": 868.5248681839234,
"volume_molar": 6.537973762205041,
"formula_full": "Tm12 Al20 O48",
"formula_reduced": "Tm3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -663.9045788,
"energy_per_atom": -8.298807235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.9285788,
"band_gap": 4.866099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.321000Z",
"spacegroup": 230
},
{
"id": "mp-667273",
"created_at": "2022-09-04T14:43:49.709357Z",
"structure_string": "C60\n1.0\n0.000000 7.011748 7.011748\n7.011748 0.000000 7.011748\n7.011748 7.011748 0.000000\nC\n60\ndirect\n0.426958 0.202157 0.901457 C\n0.098543 0.530572 0.573042 C\n0.901618 0.265831 0.301438 C\n0.202157 0.901457 0.426958 C\n0.573042 0.530572 0.797843 C\n0.734169 0.098382 0.468887 C\n0.901457 0.426958 0.202157 C\n0.698562 0.098382 0.734169 C\n0.699002 0.200941 0.799059 C\n0.468887 0.098382 0.698562 C\n0.797843 0.530572 0.098543 C\n0.531113 0.901618 0.301438 C\n0.799059 0.200941 0.300998 C\n0.530572 0.573042 0.098543 C\n0.469428 0.202157 0.426958 C\n0.098543 0.573042 0.797843 C\n0.468887 0.734169 0.098382 C\n0.426958 0.901457 0.469428 C\n0.573042 0.098543 0.530572 C\n0.530572 0.098543 0.797843 C\n0.301438 0.265831 0.531113 C\n0.098543 0.797843 0.530572 C\n0.200941 0.799059 0.699002 C\n0.098382 0.468887 0.734169 C\n0.265831 0.901618 0.531113 C\n0.202157 0.469428 0.901457 C\n0.901457 0.469428 0.426958 C\n0.300998 0.799059 0.200941 C\n0.301438 0.901618 0.265831 C\n0.530572 0.797843 0.573042 C\n0.265831 0.531113 0.301438 C\n0.301438 0.531113 0.901618 C\n0.098382 0.698562 0.468887 C\n0.200941 0.699002 0.300998 C\n0.468887 0.698562 0.734169 C\n0.573042 0.797843 0.098543 C\n0.300998 0.200941 0.699002 C\n0.531113 0.265831 0.901618 C\n0.734169 0.468887 0.698562 C\n0.265831 0.301438 0.901618 C\n0.202157 0.426958 0.469428 C\n0.901618 0.301438 0.531113 C\n0.799059 0.300998 0.699002 C\n0.698562 0.468887 0.098382 C\n0.300998 0.699002 0.799059 C\n0.734169 0.698562 0.098382 C\n0.901457 0.202157 0.469428 C\n0.469428 0.426958 0.901457 C\n0.698562 0.734169 0.468887 C\n0.699002 0.300998 0.200941 C\n0.799059 0.699002 0.200941 C\n0.797843 0.573042 0.530572 C\n0.797843 0.098543 0.573042 C\n0.531113 0.301438 0.265831 C\n0.901618 0.531113 0.265831 C\n0.426958 0.469428 0.202157 C\n0.098382 0.734169 0.698562 C\n0.699002 0.799059 0.300998 C\n0.469428 0.901457 0.202157 C\n0.200941 0.300998 0.799059 C\n",
"nsites": 60,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.735640492677213,
"density_atomic": 0.08702466433488479,
"volume": 689.4597118939802,
"volume_molar": 6.920039055624326,
"formula_full": "C60",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -530.27934925,
"energy_per_atom": -8.837989154166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27934925,
"band_gap": 1.0093,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.488000Z",
"spacegroup": 202
},
{
"id": "mp-553981",
"created_at": "2022-09-04T14:43:50.034025Z",
"structure_string": "Rb4 Mn4 F16\n1.0\n7.975711 0.000000 0.000000\n0.000000 6.164826 0.000000\n0.000000 0.119595 7.998314\nRb Mn F\n4 4 16\ndirect\n0.295682 0.487642 0.253405 Rb\n0.795682 0.512358 0.246595 Rb\n0.704318 0.512358 0.746595 Rb\n0.204318 0.487642 0.753405 Rb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.935607 0.284906 0.954807 F\n0.950318 0.285722 0.551921 F\n0.450318 0.714278 0.948079 F\n0.049682 0.714278 0.448079 F\n0.229695 0.094997 0.997823 F\n0.729695 0.905003 0.502177 F\n0.770305 0.905003 0.002177 F\n0.270305 0.094997 0.497823 F\n0.013553 0.921893 0.732373 F\n0.513553 0.078107 0.767627 F\n0.986447 0.078107 0.267627 F\n0.486447 0.921893 0.232373 F\n0.564393 0.284906 0.454807 F\n0.435607 0.715094 0.545193 F\n0.064393 0.715094 0.045193 F\n0.549682 0.285722 0.051921 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.654909056563462,
"density_atomic": 0.06102707567291405,
"volume": 393.2680656145554,
"volume_molar": 9.867981864765701,
"formula_full": "Rb4 Mn4 F16",
"formula_reduced": "RbMnF4",
"formula_anonymous": "ABC4",
"energy": -141.91331212,
"energy_per_atom": -5.913054671666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.84931212,
"band_gap": 1.7352,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.999303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.385000Z",
"spacegroup": 14
},
{
"id": "mp-9206",
"created_at": "2022-09-04T14:43:49.033754Z",
"structure_string": "Cs4 Ag20 Te12\n1.0\n14.918784 0.000000 0.000000\n0.000000 14.918784 0.000000\n0.000000 0.000000 4.654545\nCs Ag Te\n4 20 12\ndirect\n0.887470 0.112530 0.500000 Cs\n0.612530 0.612530 0.000000 Cs\n0.387470 0.387470 0.000000 Cs\n0.112530 0.887470 0.500000 Cs\n0.678207 0.321793 0.000000 Ag\n0.821793 0.821793 0.500000 Ag\n0.178207 0.178207 0.500000 Ag\n0.321793 0.678207 0.000000 Ag\n0.396052 0.982653 0.500000 Ag\n0.603948 0.017347 0.500000 Ag\n0.517347 0.896052 0.000000 Ag\n0.482653 0.103948 0.000000 Ag\n0.982653 0.396052 0.500000 Ag\n0.896052 0.517347 0.000000 Ag\n0.103948 0.482653 0.000000 Ag\n0.017347 0.603948 0.500000 Ag\n0.420612 0.787577 0.500000 Ag\n0.579388 0.212423 0.500000 Ag\n0.712423 0.920612 0.000000 Ag\n0.287577 0.079388 0.000000 Ag\n0.212423 0.579388 0.500000 Ag\n0.079388 0.287577 0.000000 Ag\n0.920612 0.712423 0.000000 Ag\n0.787577 0.420612 0.500000 Ag\n0.101552 0.101552 0.000000 Te\n0.601552 0.398448 0.500000 Te\n0.398448 0.601552 0.500000 Te\n0.898448 0.898448 0.000000 Te\n0.328627 0.883004 0.000000 Te\n0.671373 0.116996 0.000000 Te\n0.616996 0.828627 0.500000 Te\n0.383004 0.171373 0.500000 Te\n0.883004 0.328627 0.000000 Te\n0.828627 0.616996 0.500000 Te\n0.171373 0.383004 0.500000 Te\n0.116996 0.671373 0.000000 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"Te"
],
"chemical_system": "Ag-Cs-Te",
"density": 6.764513758912406,
"density_atomic": 0.034750288551616805,
"volume": 1035.9626207571462,
"volume_molar": 17.329757567494532,
"formula_full": "Cs4 Ag20 Te12",
"formula_reduced": "CsAg5Te3",
"formula_anonymous": "AB3C5",
"energy": -113.6001069,
"energy_per_atom": -3.155558525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.5361069,
"band_gap": 0.0524,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.789000Z",
"spacegroup": 136
},
{
"id": "mp-1232261",
"created_at": "2022-09-04T14:43:50.249921Z",
"structure_string": "Lu8 Mg4 Se16\n1.0\n13.926481 0.000000 0.000000\n0.000000 8.102030 0.000000\n0.000000 0.000000 6.759708\nLu Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.234240 0.750000 0.002859 Lu\n0.765760 0.250000 0.997141 Lu\n0.265760 0.250000 0.502859 Lu\n0.734240 0.750000 0.497141 Lu\n0.092743 0.250000 0.921144 Mg\n0.907257 0.750000 0.078856 Mg\n0.407257 0.750000 0.421144 Mg\n0.592743 0.250000 0.578856 Mg\n0.169438 0.002289 0.738569 Se\n0.830562 0.997711 0.261431 Se\n0.330562 0.997711 0.238569 Se\n0.669438 0.002289 0.761431 Se\n0.669438 0.497711 0.761431 Se\n0.330562 0.502289 0.238569 Se\n0.830562 0.502289 0.261431 Se\n0.169438 0.497711 0.738569 Se\n0.074636 0.750000 0.251651 Se\n0.925364 0.250000 0.748349 Se\n0.425364 0.250000 0.751651 Se\n0.574636 0.750000 0.248349 Se\n0.091826 0.250000 0.294439 Se\n0.908174 0.750000 0.705561 Se\n0.408174 0.750000 0.794439 Se\n0.591826 0.250000 0.205561 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Se"
],
"chemical_system": "Lu-Mg-Se",
"density": 6.009588376450927,
"density_atomic": 0.03671088525749637,
"volume": 762.7165567815447,
"volume_molar": 16.404237374717837,
"formula_full": "Lu8 Mg4 Se16",
"formula_reduced": "Lu2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -152.21205916,
"energy_per_atom": -5.43614497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.66005916,
"band_gap": 2.1329,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.543000Z",
"spacegroup": 62
},
{
"id": "mp-555680",
"created_at": "2022-09-04T14:43:53.218428Z",
"structure_string": "Sb4 Mo4 O4 F36\n1.0\n10.721811 0.000000 0.000000\n0.000000 7.684971 0.000000\n0.000000 7.150835 9.924943\nSb Mo O F\n4 4 4 36\ndirect\n0.517253 0.904608 0.308625 Sb\n0.017253 0.095392 0.191375 Sb\n0.482747 0.095392 0.691375 Sb\n0.982747 0.904608 0.808625 Sb\n0.687164 0.538448 0.835016 Mo\n0.812836 0.538448 0.335016 Mo\n0.187164 0.461552 0.664984 Mo\n0.312836 0.461552 0.164984 Mo\n0.251180 0.708149 0.083346 O\n0.248820 0.708149 0.583346 O\n0.748820 0.291851 0.916654 O\n0.751180 0.291851 0.416654 O\n0.744680 0.666330 0.660310 F\n0.478081 0.982127 0.876562 F\n0.147441 0.907382 0.219244 F\n0.150878 0.314161 0.157136 F\n0.980889 0.779021 0.995525 F\n0.021919 0.982127 0.376562 F\n0.255320 0.333670 0.339690 F\n0.473267 0.513616 0.193753 F\n0.519111 0.779021 0.495525 F\n0.643685 0.551217 0.977833 F\n0.019111 0.220979 0.004475 F\n0.604100 0.298634 0.660643 F\n0.352559 0.907382 0.719244 F\n0.852559 0.092618 0.780756 F\n0.388131 0.109250 0.278463 F\n0.895900 0.298634 0.160643 F\n0.104100 0.701366 0.839357 F\n0.111869 0.109250 0.778463 F\n0.480889 0.220979 0.504475 F\n0.356315 0.448783 0.022167 F\n0.244680 0.333670 0.839690 F\n0.856315 0.551217 0.477833 F\n0.611869 0.890750 0.721537 F\n0.349122 0.314161 0.657136 F\n0.888131 0.890750 0.221537 F\n0.143685 0.448783 0.522167 F\n0.755320 0.666330 0.160310 F\n0.395900 0.701366 0.339357 F\n0.521919 0.017873 0.123438 F\n0.973267 0.486384 0.306247 F\n0.647441 0.092618 0.280756 F\n0.526733 0.486384 0.806247 F\n0.849122 0.685839 0.842864 F\n0.978081 0.017873 0.623438 F\n0.650878 0.685839 0.342864 F\n0.026733 0.513616 0.693753 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sb",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Sb",
"density": 3.2869100953729067,
"density_atomic": 0.058695233649743966,
"volume": 817.7836089116477,
"volume_molar": 10.260016675180692,
"formula_full": "Sb4 Mo4 O4 F36",
"formula_reduced": "SbMoOF9",
"formula_anonymous": "ABCD9",
"energy": -270.98352144,
"energy_per_atom": -5.64549003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.79552144,
"band_gap": 3.775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.941000Z",
"spacegroup": 14
},
{
"id": "mp-1035566",
"created_at": "2022-09-04T14:43:55.929266Z",
"structure_string": "Mg14 Cu1 Ni1 O16\n1.0\n8.493697 0.000000 0.000000\n0.000000 8.530248 0.000000\n0.000000 0.000000 4.241166\nMg Cu Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.251446 0.500000 Mg\n0.000000 0.748554 0.500000 Mg\n0.500000 0.250023 0.500000 Mg\n0.500000 0.749977 0.500000 Mg\n0.248291 0.000000 0.500000 Mg\n0.248686 0.500000 0.500000 Mg\n0.751709 0.000000 0.500000 Mg\n0.751314 0.500000 0.500000 Mg\n0.247955 0.250691 0.000000 Mg\n0.247955 0.749309 0.000000 Mg\n0.752045 0.250691 0.000000 Mg\n0.752045 0.749309 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Ni\n0.250117 0.000000 0.000000 O\n0.251791 0.500000 0.000000 O\n0.749883 0.000000 0.000000 O\n0.748209 0.500000 0.000000 O\n0.249078 0.249641 0.500000 O\n0.249078 0.750359 0.500000 O\n0.750922 0.249641 0.500000 O\n0.750922 0.750359 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258534 0.000000 O\n0.000000 0.741466 0.000000 O\n0.500000 0.249336 0.000000 O\n0.500000 0.750664 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Mg-Ni-O",
"density": 3.8826840903711037,
"density_atomic": 0.10413729329653901,
"volume": 307.2866500272628,
"volume_molar": 5.7828858129157314,
"formula_full": "Mg14 Cu1 Ni1 O16",
"formula_reduced": "Mg14CuNiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.03996056,
"energy_per_atom": -6.2512487675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.50696056,
"band_gap": 0.1551,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.333602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.462000Z",
"spacegroup": 47
},
{
"id": "mp-19469",
"created_at": "2022-09-04T14:43:52.739448Z",
"structure_string": "Na10 Tb2 Mo8 O32\n1.0\n-5.796249 5.796249 5.781540\n5.796249 -5.796249 5.781540\n5.796249 5.796249 -5.781540\nNa Tb Mo O\n10 2 8 32\ndirect\n0.088860 0.671611 0.824684 Na\n0.921611 0.596927 0.082751 Na\n0.514176 0.838860 0.917249 Na\n0.846927 0.264176 0.175316 Na\n0.161140 0.078389 0.675316 Na\n0.328389 0.153073 0.417249 Na\n0.735824 0.911140 0.582751 Na\n0.403073 0.485824 0.324684 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.417548 0.142665 0.087458 Mo\n0.392665 0.805207 0.225117 Mo\n0.194793 0.419910 0.587458 Mo\n0.669910 0.582452 0.725117 Mo\n0.857335 0.944793 0.274883 Mo\n0.832452 0.607335 0.412542 Mo\n0.055207 0.330090 0.912542 Mo\n0.580090 0.167548 0.774883 Mo\n0.259764 0.356217 0.737371 O\n0.606217 0.368846 0.596453 O\n0.772393 0.009764 0.403547 O\n0.618846 0.522393 0.262629 O\n0.990236 0.393783 0.762629 O\n0.643783 0.381154 0.903547 O\n0.477607 0.740236 0.096453 O\n0.631154 0.227607 0.237371 O\n0.975707 0.304168 0.450809 O\n0.554168 0.603360 0.828462 O\n0.774898 0.725707 0.171538 O\n0.853360 0.524898 0.549191 O\n0.274293 0.445832 0.049191 O\n0.695832 0.146640 0.671538 O\n0.475102 0.024293 0.328462 O\n0.396640 0.225102 0.950809 O\n0.250300 0.631441 0.677640 O\n0.881441 0.703800 0.881141 O\n0.822659 0.000300 0.118859 O\n0.953800 0.572659 0.322360 O\n0.322363 0.928273 0.960867 O\n0.178273 0.717406 0.105909 O\n0.611496 0.072363 0.894091 O\n0.967406 0.361496 0.039133 O\n0.927637 0.821727 0.539133 O\n0.071727 0.032594 0.394091 O\n0.638504 0.677637 0.605909 O\n0.282594 0.388504 0.460867 O\n0.296200 0.177341 0.177640 O\n0.427341 0.749700 0.381141 O\n0.368559 0.046200 0.618859 O\n0.999700 0.118559 0.822360 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Tb",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Tb",
"density": 3.9052539667347066,
"density_atomic": 0.06692767674956983,
"volume": 776.9580915616383,
"volume_molar": 8.997982676932988,
"formula_full": "Na10 Tb2 Mo8 O32",
"formula_reduced": "Na5Tb(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -389.08927252,
"energy_per_atom": -7.482486010000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.48927252,
"band_gap": 3.938,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.021000Z",
"spacegroup": 88
},
{
"id": "mp-695133",
"created_at": "2022-09-04T14:43:53.662590Z",
"structure_string": "Cs1 Mg4 Al9 Si9 O36\n1.0\n9.520433 0.000000 0.000000\n-0.003818 9.861747 0.000000\n0.000227 -4.892892 8.592183\nCs Mg Al Si O\n1 4 9 9 36\ndirect\n0.243182 0.999985 0.993312 Cs\n0.752452 0.666968 0.332337 Mg\n0.247561 0.667077 0.332354 Mg\n0.752395 0.334738 0.676621 Mg\n0.247248 0.334853 0.677523 Mg\n0.750740 0.497481 0.997765 Al\n0.249298 0.497551 0.998074 Al\n0.751460 0.501691 0.502727 Al\n0.248528 0.501589 0.503056 Al\n0.749043 0.001117 0.502301 Al\n0.250939 0.001246 0.503307 Al\n0.999627 0.631036 0.893343 Al\n0.999340 0.114898 0.737050 Al\n0.500528 0.259640 0.892047 Al\n0.500243 0.731399 0.104478 Si\n0.000309 0.896595 0.270210 Si\n0.000295 0.378405 0.113113 Si\n0.499780 0.373255 0.269247 Si\n0.499790 0.885535 0.621329 Si\n0.999846 0.268589 0.377657 Si\n0.000757 0.735159 0.621325 Si\n0.500051 0.102317 0.367895 Si\n0.500249 0.623844 0.733608 Si\n0.004617 0.785836 0.086310 O\n0.497518 0.921862 0.219314 O\n0.642037 0.655892 0.136419 O\n0.358165 0.655945 0.136268 O\n0.858235 0.487385 0.143186 O\n0.142030 0.488526 0.144149 O\n0.142083 0.866348 0.349083 O\n0.858194 0.865829 0.348183 O\n0.495326 0.301066 0.085769 O\n0.002680 0.309137 0.235223 O\n0.640578 0.856336 0.511321 O\n0.359340 0.855426 0.510324 O\n0.640594 0.482887 0.350182 O\n0.359363 0.483126 0.350999 O\n0.497380 0.227904 0.306378 O\n0.859522 0.651352 0.510043 O\n0.140981 0.650370 0.508460 O\n0.004971 0.918439 0.685842 O\n0.002611 0.080706 0.309248 O\n0.856849 0.344568 0.481742 O\n0.143247 0.344316 0.481776 O\n0.497336 0.764858 0.691291 O\n0.641824 0.518119 0.655678 O\n0.358222 0.518142 0.655988 O\n0.640484 0.130467 0.473046 O\n0.359116 0.130035 0.472672 O\n0.005195 0.697055 0.760542 O\n0.497547 0.699082 0.923464 O\n0.149511 0.142175 0.650329 O\n0.850651 0.142036 0.649210 O\n0.851902 0.515797 0.862143 O\n0.148840 0.517142 0.862744 O\n0.645883 0.347988 0.862676 O\n0.353505 0.347060 0.863331 O\n0.495035 0.058360 0.766254 O\n0.004970 0.233461 0.939732 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Cs-Mg-O-Si",
"density": 2.6794664794795904,
"density_atomic": 0.07313713365090849,
"volume": 806.7037502674556,
"volume_molar": 8.234039891068653,
"formula_full": "Cs1 Mg4 Al9 Si9 O36",
"formula_reduced": "CsMg4Al9(SiO4)9",
"formula_anonymous": "AB4C9D9E36",
"energy": -462.90708538,
"energy_per_atom": -7.845882803050848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.17508538,
"band_gap": 4.0440000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.825000Z",
"spacegroup": 1
},
{
"id": "mp-1042426",
"created_at": "2022-09-04T14:43:53.175927Z",
"structure_string": "Mg4 Sn4 As8 O28\n1.0\n9.328867 0.000000 0.000000\n0.000000 7.611750 0.000000\n0.000000 4.759728 8.793469\nMg Sn As O\n4 4 8 28\ndirect\n0.062006 0.731614 0.900941 Mg\n0.562006 0.268386 0.599059 Mg\n0.937994 0.268386 0.099059 Mg\n0.437994 0.731614 0.400941 Mg\n0.960432 0.231024 0.629242 Sn\n0.460432 0.768976 0.870758 Sn\n0.039568 0.768976 0.370758 Sn\n0.539568 0.231024 0.129242 Sn\n0.780290 0.570251 0.751045 As\n0.280290 0.429749 0.748955 As\n0.219710 0.429749 0.248955 As\n0.719710 0.570251 0.251045 As\n0.745050 0.004797 0.940889 As\n0.245050 0.995203 0.559111 As\n0.254950 0.995203 0.059111 As\n0.754950 0.004797 0.440889 As\n0.774932 0.135929 0.036042 O\n0.274932 0.864071 0.463958 O\n0.225068 0.864071 0.963958 O\n0.725068 0.135929 0.536042 O\n0.612822 0.634760 0.774983 O\n0.112822 0.365240 0.725017 O\n0.387178 0.365240 0.225017 O\n0.887178 0.634760 0.274983 O\n0.904724 0.540313 0.888356 O\n0.404724 0.459687 0.611644 O\n0.095276 0.459687 0.111644 O\n0.595276 0.540313 0.388356 O\n0.840363 0.775873 0.576650 O\n0.340363 0.224127 0.923350 O\n0.159637 0.224127 0.423350 O\n0.659637 0.775873 0.076650 O\n0.899217 0.063920 0.321099 O\n0.399217 0.936080 0.178901 O\n0.100783 0.936080 0.678901 O\n0.600783 0.063920 0.821099 O\n0.722123 0.379555 0.206061 O\n0.222123 0.620445 0.293939 O\n0.277877 0.620445 0.793939 O\n0.777877 0.379555 0.706061 O\n0.601029 0.959543 0.366729 O\n0.101029 0.040457 0.133271 O\n0.398971 0.040457 0.633271 O\n0.898971 0.959543 0.866729 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"As",
"O"
],
"chemical_system": "As-Mg-O-Sn",
"density": 4.30659338572817,
"density_atomic": 0.07046590309418413,
"volume": 624.4154700066779,
"volume_molar": 8.546176938867665,
"formula_full": "Mg4 Sn4 As8 O28",
"formula_reduced": "MgSnAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -284.05778739,
"energy_per_atom": -6.455858804318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.82178739,
"band_gap": 2.0044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.383000Z",
"spacegroup": 14
},
{
"id": "mp-14415",
"created_at": "2022-09-04T14:43:55.919485Z",
"structure_string": "Pr4 Be4 Ge2 O14\n1.0\n7.673646 0.000000 0.000000\n0.000000 7.673646 0.000000\n0.000000 0.000000 4.956525\nPr Be Ge O\n4 4 2 14\ndirect\n0.659859 0.840141 0.504025 Pr\n0.159859 0.659859 0.495975 Pr\n0.840141 0.340141 0.495975 Pr\n0.340141 0.159859 0.504025 Pr\n0.367223 0.867223 0.039539 Be\n0.867223 0.632777 0.960461 Be\n0.632777 0.132777 0.039539 Be\n0.132777 0.367223 0.960461 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.922515 0.826249 0.797356 O\n0.173751 0.922515 0.202644 O\n0.577485 0.326249 0.202644 O\n0.422515 0.673751 0.202644 O\n0.326249 0.422515 0.797356 O\n0.673751 0.577485 0.797356 O\n0.000000 0.500000 0.829722 O\n0.500000 0.000000 0.170278 O\n0.141401 0.358599 0.280538 O\n0.641401 0.141401 0.719462 O\n0.358599 0.858599 0.719462 O\n0.858599 0.641401 0.280538 O\n0.077485 0.173751 0.797356 O\n0.826249 0.077485 0.202644 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Pr",
"density": 5.512772347384784,
"density_atomic": 0.08223002450813785,
"volume": 291.8641961200541,
"volume_molar": 7.323530299330048,
"formula_full": "Pr4 Be4 Ge2 O14",
"formula_reduced": "Pr2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -189.99692159,
"energy_per_atom": -7.916538399583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.37892159,
"band_gap": 4.5184,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.745000Z",
"spacegroup": 113
}
]
}