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_stable&page=1723",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1721",
"results": [
{
"id": "mp-765473",
"created_at": "2022-09-04T14:44:22.275403Z",
"structure_string": "Co4 Te8 O20\n1.0\n6.042127 0.000000 0.000000\n0.000000 7.413649 0.000000\n0.000000 0.000000 10.766579\nCo Te O\n4 8 20\ndirect\n0.750000 0.500000 0.560754 Co\n0.250000 0.500000 0.439246 Co\n0.750000 0.000000 0.060754 Co\n0.250000 0.000000 0.939246 Co\n0.990073 0.636060 0.846936 Te\n0.490073 0.636060 0.153064 Te\n0.490073 0.863940 0.653064 Te\n0.990073 0.863940 0.346936 Te\n0.009927 0.136060 0.653064 Te\n0.509927 0.136060 0.346936 Te\n0.009927 0.363940 0.153064 Te\n0.509927 0.363940 0.846936 Te\n0.750000 0.500000 0.941479 O\n0.250000 0.500000 0.058521 O\n0.448724 0.648067 0.563641 O\n0.948724 0.648067 0.436359 O\n0.810710 0.691960 0.706510 O\n0.310710 0.691960 0.293490 O\n0.310710 0.808040 0.793490 O\n0.810710 0.808040 0.206510 O\n0.948724 0.851933 0.936359 O\n0.448724 0.851933 0.063641 O\n0.750000 0.000000 0.441479 O\n0.250000 0.000000 0.558521 O\n0.551276 0.148067 0.936359 O\n0.051276 0.148067 0.063641 O\n0.189290 0.191960 0.793490 O\n0.689290 0.191960 0.206510 O\n0.689290 0.308040 0.706510 O\n0.189290 0.308040 0.293490 O\n0.051276 0.351933 0.563641 O\n0.551276 0.351933 0.436359 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 5.428116944598581,
"density_atomic": 0.06635144371703945,
"volume": 482.28038769535027,
"volume_molar": 9.076126189027411,
"formula_full": "Co4 Te8 O20",
"formula_reduced": "CoTe2O5",
"formula_anonymous": "AB2C5",
"energy": -199.40502664,
"energy_per_atom": -6.2314070825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.11302664,
"band_gap": 1.8424000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0002146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.256000Z",
"spacegroup": 60
},
{
"id": "mp-1021689",
"created_at": "2022-09-04T14:44:22.404923Z",
"structure_string": "Mg12 V2 W2\n1.0\n4.735365 0.000000 0.000000\n0.000000 5.972519 0.000000\n0.000000 0.000000 10.970908\nMg V W\n12 2 2\ndirect\n0.000000 0.739014 0.078788 Mg\n0.000000 0.260986 0.078788 Mg\n0.000000 0.000000 0.330152 Mg\n0.500000 0.258615 0.422740 Mg\n0.500000 0.741385 0.422740 Mg\n0.500000 0.000000 0.169579 Mg\n0.000000 0.239014 0.578788 Mg\n0.000000 0.760986 0.578788 Mg\n0.000000 0.500000 0.830152 Mg\n0.500000 0.758615 0.922740 Mg\n0.500000 0.241385 0.922740 Mg\n0.500000 0.500000 0.669579 Mg\n0.000000 0.500000 0.304340 V\n0.000000 0.000000 0.804340 V\n0.500000 0.500000 0.192873 W\n0.500000 0.000000 0.692873 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"W"
],
"chemical_system": "Mg-V-W",
"density": 4.07387243878948,
"density_atomic": 0.05156635209005081,
"volume": 310.2798501639024,
"volume_molar": 11.678430829242057,
"formula_full": "Mg12 V2 W2",
"formula_reduced": "Mg6VW",
"formula_anonymous": "ABC6",
"energy": -58.3965594,
"energy_per_atom": -3.6497849625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.3965594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9626389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.065000Z",
"spacegroup": 38
},
{
"id": "mp-776904",
"created_at": "2022-09-04T14:44:22.452899Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n5.180744 0.000000 0.000000\n0.000000 6.241991 0.000000\n0.000000 0.000000 10.482464\nLi Fe O F\n4 8 4 12\ndirect\n0.977644 0.250000 0.591883 Li\n0.522356 0.250000 0.091883 Li\n0.477644 0.750000 0.908117 Li\n0.022356 0.750000 0.408117 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.999639 0.750000 0.740578 Fe\n0.500361 0.750000 0.240578 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.499639 0.250000 0.759422 Fe\n0.000361 0.250000 0.259422 Fe\n0.844187 0.750000 0.913961 O\n0.655813 0.750000 0.413961 O\n0.344187 0.250000 0.586039 O\n0.155813 0.250000 0.086039 O\n0.795399 0.250000 0.427330 F\n0.775590 0.483131 0.666414 F\n0.775590 0.016869 0.666414 F\n0.724410 0.483131 0.166414 F\n0.724410 0.016869 0.166414 F\n0.704601 0.250000 0.927330 F\n0.295399 0.750000 0.072670 F\n0.275590 0.516869 0.833586 F\n0.275590 0.983131 0.833586 F\n0.224410 0.983131 0.333586 F\n0.224410 0.516869 0.333586 F\n0.204601 0.750000 0.572670 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7547756071799814,
"density_atomic": 0.0825998732558058,
"volume": 338.983570995152,
"volume_molar": 7.2907384995009235,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -185.4532341,
"energy_per_atom": -6.623329789285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.1132341,
"band_gap": 2.9055,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.958000Z",
"spacegroup": 62
},
{
"id": "mp-632329",
"created_at": "2022-09-04T14:44:22.471252Z",
"structure_string": "C2\n1.0\n1.237044 2.131760 0.000000\n-1.237044 2.131760 0.000000\n0.000000 0.260309 3.729055\nC\n2\ndirect\n0.833817 0.833817 0.999905 C\n0.166183 0.166183 0.000095 C\n",
"nsites": 2,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 2.028127117662893,
"density_atomic": 0.10168988473577566,
"volume": 19.66763956116844,
"volume_molar": 5.922064692715049,
"formula_full": "C2",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -18.42910687,
"energy_per_atom": -9.214553435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.42910687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.326000Z",
"spacegroup": 12
},
{
"id": "mp-989540",
"created_at": "2022-09-04T14:44:22.512127Z",
"structure_string": "Sr6 Sn2 N1 O1\n1.0\n0.000000 5.217980 5.217980\n5.217980 0.000000 5.217980\n5.217980 5.217980 0.000000\nSr Sn N O\n6 2 1 1\ndirect\n0.247964 0.752036 0.752036 Sr\n0.247964 0.752036 0.247964 Sr\n0.752036 0.247964 0.752036 Sr\n0.752036 0.752036 0.247964 Sr\n0.247964 0.247964 0.752036 Sr\n0.752036 0.247964 0.247964 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sn",
"N",
"O"
],
"chemical_system": "N-O-Sn-Sr",
"density": 4.635163568637159,
"density_atomic": 0.035193525462210856,
"volume": 284.14317317364316,
"volume_molar": 17.111501848447347,
"formula_full": "Sr6 Sn2 N1 O1",
"formula_reduced": "Sr6Sn2NO",
"formula_anonymous": "ABC2D6",
"energy": -43.04687842,
"energy_per_atom": -4.304687842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.35987842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0346673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.208000Z",
"spacegroup": 225
},
{
"id": "mp-10889",
"created_at": "2022-09-04T14:44:22.521554Z",
"structure_string": "La3 Al1\n1.0\n4.976579 0.000000 0.000000\n0.000000 4.976579 0.000000\n0.000000 0.000000 4.976579\nLa Al\n3 1\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Al"
],
"chemical_system": "Al-La",
"density": 5.977833444002468,
"density_atomic": 0.03245392913413082,
"volume": 123.25164030118377,
"volume_molar": 18.555968169865437,
"formula_full": "La3 Al1",
"formula_reduced": "La3Al",
"formula_anonymous": "AB3",
"energy": -19.27526625,
"energy_per_atom": -4.8188165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.27526625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0314766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.461000Z",
"spacegroup": 221
},
{
"id": "mp-1218608",
"created_at": "2022-09-04T14:44:22.556976Z",
"structure_string": "Sr4 Li3 In1 Ge6\n1.0\n2.331679 9.900010 0.000000\n-2.331679 9.900010 0.000000\n0.000000 0.067064 7.342920\nSr Li In Ge\n4 3 1 6\ndirect\n0.654307 0.654307 0.248124 Sr\n0.343442 0.343442 0.767296 Sr\n0.445469 0.445469 0.250271 Sr\n0.555330 0.555330 0.747740 Sr\n0.190772 0.190772 0.560325 Li\n0.810601 0.810601 0.052590 Li\n0.191048 0.191048 0.937024 Li\n0.807292 0.807292 0.448015 In\n0.277891 0.277891 0.235816 Ge\n0.721268 0.721268 0.755923 Ge\n0.942701 0.942701 0.927068 Ge\n0.057666 0.057666 0.070860 Ge\n0.944887 0.944887 0.581656 Ge\n0.057323 0.057323 0.417292 Ge\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Li",
"In",
"Ge"
],
"chemical_system": "Ge-In-Li-Sr",
"density": 4.516047080375719,
"density_atomic": 0.041297603357073984,
"volume": 339.00272320771126,
"volume_molar": 14.582300837001114,
"formula_full": "Sr4 Li3 In1 Ge6",
"formula_reduced": "Sr4Li3InGe6",
"formula_anonymous": "AB3C4D6",
"energy": -50.30956415,
"energy_per_atom": -3.5935402964285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.30956415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.804000Z",
"spacegroup": 8
},
{
"id": "mp-704550",
"created_at": "2022-09-04T14:44:22.570117Z",
"structure_string": "Mn8 Sn4 C36 Br4 O36\n1.0\n12.815900 0.000000 0.000000\n0.000000 8.896231 0.000000\n0.000000 1.941339 15.091698\nMn Sn C Br O\n8 4 36 4 36\ndirect\n0.507741 0.442468 0.603941 Mn\n0.307095 0.746556 0.063956 Mn\n0.692905 0.253444 0.936044 Mn\n0.807095 0.253444 0.436044 Mn\n0.992259 0.442468 0.103941 Mn\n0.492259 0.557532 0.396059 Mn\n0.007741 0.557532 0.896059 Mn\n0.192905 0.746556 0.563956 Mn\n0.166666 0.537630 0.023640 Sn\n0.333334 0.537630 0.523640 Sn\n0.666666 0.462370 0.476360 Sn\n0.833334 0.462370 0.976360 Sn\n0.023012 0.245265 0.083569 C\n0.363306 0.580051 0.136214 C\n0.873201 0.378700 0.157744 C\n0.593581 0.120369 0.905795 C\n0.476988 0.245265 0.583569 C\n0.126799 0.621300 0.842256 C\n0.636694 0.419949 0.863786 C\n0.713951 0.200694 0.349144 C\n0.460890 0.360134 0.375014 C\n0.741428 0.116216 0.521875 C\n0.258572 0.883784 0.478125 C\n0.579327 0.579109 0.300070 C\n0.523012 0.754735 0.416431 C\n0.758572 0.116216 0.021875 C\n0.079327 0.420891 0.199930 C\n0.906419 0.120369 0.405795 C\n0.093581 0.879631 0.594205 C\n0.611828 0.314215 0.026998 C\n0.976988 0.754735 0.916431 C\n0.960890 0.639866 0.124986 C\n0.388172 0.685785 0.973002 C\n0.888172 0.314215 0.526998 C\n0.039110 0.360134 0.875014 C\n0.863306 0.419949 0.363786 C\n0.286049 0.799306 0.650856 C\n0.786049 0.200694 0.849144 C\n0.111828 0.685785 0.473002 C\n0.136694 0.580051 0.636214 C\n0.406419 0.879631 0.094205 C\n0.213951 0.799306 0.150856 C\n0.420673 0.420891 0.699930 C\n0.626799 0.378700 0.657744 C\n0.539110 0.639866 0.624986 C\n0.241428 0.883784 0.978125 C\n0.920673 0.579109 0.800070 C\n0.373201 0.621300 0.342256 C\n0.284296 0.309408 0.001798 Br\n0.715704 0.690592 0.998202 Br\n0.215704 0.309408 0.501798 Br\n0.784296 0.690592 0.498202 Br\n0.156864 0.838080 0.202252 O\n0.061045 0.648249 0.417129 O\n0.038638 0.118611 0.077135 O\n0.561045 0.351751 0.082871 O\n0.939129 0.757719 0.144400 O\n0.797247 0.035044 0.077890 O\n0.202753 0.964956 0.922110 O\n0.702753 0.035044 0.577890 O\n0.597814 0.524002 0.823550 O\n0.796912 0.337092 0.195738 O\n0.961362 0.881389 0.922865 O\n0.097814 0.475998 0.676450 O\n0.843136 0.161920 0.797748 O\n0.367706 0.406039 0.762904 O\n0.656864 0.161920 0.297748 O\n0.029499 0.962114 0.612664 O\n0.538638 0.881389 0.422865 O\n0.461362 0.118611 0.577135 O\n0.296912 0.662908 0.304262 O\n0.343136 0.838080 0.702252 O\n0.470501 0.962114 0.112664 O\n0.060871 0.242281 0.855600 O\n0.132294 0.406039 0.262904 O\n0.438955 0.648249 0.917129 O\n0.529499 0.037886 0.887336 O\n0.439129 0.242281 0.355600 O\n0.938955 0.351751 0.582871 O\n0.402186 0.475998 0.176450 O\n0.867706 0.593961 0.737096 O\n0.297247 0.964956 0.422110 O\n0.902186 0.524002 0.323550 O\n0.203088 0.662908 0.804262 O\n0.632294 0.593961 0.237096 O\n0.560871 0.757719 0.644400 O\n0.970501 0.037886 0.387336 O\n0.703088 0.337092 0.695738 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.163984709264616,
"density_atomic": 0.05114337744061206,
"volume": 1720.652886137331,
"volume_molar": 11.77501577206734,
"formula_full": "Mn8 Sn4 C36 Br4 O36",
"formula_reduced": "Mn2SnC9BrO9",
"formula_anonymous": "ABC2D9E9",
"energy": -673.31327612,
"energy_per_atom": -7.651287228636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.10127612,
"band_gap": 2.198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.936000Z",
"spacegroup": 14
},
{
"id": "mp-7438",
"created_at": "2022-09-04T14:44:22.624936Z",
"structure_string": "K2 Zn2 Sb2\n1.0\n2.289960 -3.966327 0.000000\n2.289960 3.966327 0.000000\n0.000000 0.000000 10.729536\nK Zn Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Zn",
"Sb"
],
"chemical_system": "K-Sb-Zn",
"density": 3.855436353400609,
"density_atomic": 0.030783918515079126,
"volume": 194.90696082309904,
"volume_molar": 19.562619219675128,
"formula_full": "K2 Zn2 Sb2",
"formula_reduced": "KZnSb",
"formula_anonymous": "ABC",
"energy": -15.78370892,
"energy_per_atom": -2.6306181533333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.399708919999998,
"band_gap": 0.443,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.261000Z",
"spacegroup": 194
},
{
"id": "mp-768171",
"created_at": "2022-09-04T14:44:22.286380Z",
"structure_string": "Li8 Sb1 S6\n1.0\n6.622000 -3.434311 0.000000\n6.622000 3.434311 0.000000\n4.840893 0.000000 5.675485\nLi Sb S\n8 1 6\ndirect\n0.781385 0.102468 0.478998 Li\n0.897532 0.521002 0.218615 Li\n0.521002 0.218615 0.897532 Li\n0.344267 0.344267 0.344267 Li\n0.655733 0.655733 0.655733 Li\n0.478998 0.781385 0.102468 Li\n0.102468 0.478998 0.781385 Li\n0.218615 0.897532 0.521002 Li\n0.000000 0.000000 0.000000 Sb\n0.904692 0.243930 0.609253 S\n0.756070 0.390747 0.095308 S\n0.390747 0.095308 0.756070 S\n0.609253 0.904692 0.243930 S\n0.243930 0.609253 0.904692 S\n0.095308 0.756070 0.390747 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.377994962195794,
"density_atomic": 0.05810713807906956,
"volume": 258.1438442139188,
"volume_molar": 10.363857107891537,
"formula_full": "Li8 Sb1 S6",
"formula_reduced": "Li8SbS6",
"formula_anonymous": "AB6C8",
"energy": -63.10522582,
"energy_per_atom": -4.207015054666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.08722582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9713729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.613000Z",
"spacegroup": 148
},
{
"id": "mp-756397",
"created_at": "2022-09-04T14:44:22.353973Z",
"structure_string": "Li3 V6 O16\n1.0\n3.657563 0.000000 0.000000\n0.000000 6.782310 0.000000\n0.000000 3.115278 11.622125\nLi V O\n3 6 16\ndirect\n0.500000 0.816367 0.682090 Li\n0.000000 0.184547 0.318397 Li\n0.500000 0.526593 0.052258 Li\n0.500000 0.266791 0.802617 V\n0.000000 0.693172 0.464190 V\n0.500000 0.117713 0.079760 V\n0.000000 0.879719 0.917375 V\n0.500000 0.306616 0.536373 V\n0.000000 0.737267 0.199157 V\n0.000000 0.182848 0.827627 O\n0.500000 0.325924 0.956488 O\n0.500000 0.608657 0.460602 O\n0.500000 0.502668 0.722046 O\n0.000000 0.872378 0.328297 O\n0.000000 0.823121 0.562442 O\n0.000000 0.044867 0.072738 O\n0.000000 0.771503 0.810138 O\n0.500000 0.241172 0.182686 O\n0.500000 0.945269 0.930236 O\n0.500000 0.176771 0.437826 O\n0.500000 0.129440 0.672201 O\n0.000000 0.498906 0.277809 O\n0.000000 0.391831 0.539384 O\n0.000000 0.666334 0.044833 O\n0.500000 0.812355 0.172600 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.354764193900092,
"density_atomic": 0.08671316036561315,
"volume": 288.30687169734347,
"volume_molar": 6.944898253746649,
"formula_full": "Li3 V6 O16",
"formula_reduced": "Li3V6O16",
"formula_anonymous": "A3B6C16",
"energy": -198.86487896,
"energy_per_atom": -7.9545951584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.67287896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.019000Z",
"spacegroup": 6
},
{
"id": "mp-1113374",
"created_at": "2022-09-04T14:44:22.402952Z",
"structure_string": "Na2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.212924 5.212924\n5.212924 0.000000 5.212924\n5.212924 5.212924 0.000000\nNa Nd Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cu\n0.740295 0.259705 0.259705 Cl\n0.259705 0.259705 0.740295 Cl\n0.259705 0.740295 0.740295 Cl\n0.259705 0.740295 0.259705 Cl\n0.740295 0.259705 0.740295 Cl\n0.740295 0.740295 0.259705 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Na-Nd",
"density": 2.7340918896830937,
"density_atomic": 0.035296027111498984,
"volume": 283.3180054063969,
"volume_molar": 17.061809083997634,
"formula_full": "Na2 Nd1 Cu1 Cl6",
"formula_reduced": "Na2NdCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.5075201,
"energy_per_atom": -4.15075201,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.8235201,
"band_gap": 1.4175999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.445000Z",
"spacegroup": 225
}
]
}