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=energy_above_hull&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=50",
"results": [
{
"id": "mp-1246179",
"created_at": "2022-09-04T14:39:07.111653Z",
"structure_string": "Li2 Os1 N2\n1.0\n3.272272 0.170740 0.031545\n-1.488271 2.577761 0.000000\n0.052204 0.030139 5.234118\nLi Os N\n2 1 2\ndirect\n0.691238 0.345618 0.364452 Li\n0.308762 0.654382 0.635548 Li\n0.000000 0.000000 0.000000 Os\n0.645875 0.322937 0.790361 N\n0.354125 0.677063 0.209639 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Os",
"N"
],
"chemical_system": "Li-N-Os",
"density": 8.476184164329625,
"density_atomic": 0.10995085880932454,
"volume": 45.47486080732612,
"volume_molar": 5.477120256462502,
"formula_full": "Li2 Os1 N2",
"formula_reduced": "Li2OsN2",
"formula_anonymous": "AB2C2",
"energy": -32.42455951,
"energy_per_atom": -6.484911902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.70255951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.497000Z",
"spacegroup": 12
},
{
"id": "mp-1520379",
"created_at": "2022-09-04T14:39:07.112153Z",
"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V-Y",
"density": 4.405105677137457,
"density_atomic": 0.07297144402139354,
"volume": 137.03990833822928,
"volume_molar": 8.252736177503143,
"formula_full": "Sr1 Ca1 Y1 V1 O6",
"formula_reduced": "SrCaYVO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81287909000001,
"energy_per_atom": -7.981287909000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.99087909,
"band_gap": 1.6094000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.329000Z",
"spacegroup": 216
},
{
"id": "mp-504236",
"created_at": "2022-09-04T14:41:11.707580Z",
"structure_string": "Li9 Ni9 P12 O48\n1.0\n8.027625 0.000000 0.000000\n0.012968 8.912966 0.000000\n0.050580 0.854877 13.003213\nLi Ni P O\n9 9 12 48\ndirect\n0.864404 0.771110 0.836923 Li\n0.136999 0.898224 0.500207 Li\n0.637320 0.264502 0.832078 Li\n0.634242 0.596603 0.504918 Li\n0.639434 0.934037 0.166580 Li\n0.367973 0.069232 0.828135 Li\n0.363802 0.404777 0.500678 Li\n0.863766 0.429540 0.165328 Li\n0.133108 0.237981 0.166672 Li\n0.507826 0.670756 0.833982 Ni\n0.492818 0.996222 0.499614 Ni\n0.139906 0.559885 0.840647 Ni\n0.000554 0.159697 0.830069 Ni\n0.002617 0.507592 0.504220 Ni\n0.994610 0.835636 0.166648 Ni\n0.360276 0.727200 0.172109 Ni\n0.859631 0.108611 0.493379 Ni\n0.502354 0.326365 0.163799 Ni\n0.804056 0.137506 0.050512 P\n0.299909 0.026410 0.279413 P\n0.691776 0.638053 0.054054 P\n0.692294 0.314731 0.383251 P\n0.191477 0.521912 0.283621 P\n0.191611 0.194341 0.611814 P\n0.799569 0.807467 0.387637 P\n0.809146 0.474927 0.722131 P\n0.300124 0.694098 0.616710 P\n0.204881 0.859014 0.946620 P\n0.307011 0.350992 0.948757 P\n0.702448 0.973345 0.717442 P\n0.920093 0.917447 0.437141 O\n0.627822 0.151537 0.098161 O\n0.925289 0.248372 0.094568 O\n0.297879 0.322263 0.065364 O\n0.360480 0.190326 0.259367 O\n0.635996 0.473252 0.072360 O\n0.656306 0.141335 0.413924 O\n0.703415 0.007863 0.597809 O\n0.070039 0.418302 0.236531 O\n0.878462 0.985601 0.764481 O\n0.380801 0.846381 0.899357 O\n0.081762 0.749848 0.898935 O\n0.699295 0.680106 0.936945 O\n0.650173 0.807625 0.739181 O\n0.342868 0.525085 0.920624 O\n0.352312 0.860044 0.595257 O\n0.298285 0.659330 0.736384 O\n0.934247 0.583969 0.769504 O\n0.299105 0.986594 0.396935 O\n0.123633 0.015522 0.232519 O\n0.634995 0.491345 0.772336 O\n0.127934 0.347749 0.895517 O\n0.622687 0.818948 0.434504 O\n0.124191 0.682235 0.569789 O\n0.427994 0.249507 0.898596 O\n0.802538 0.169768 0.931840 O\n0.422799 0.584007 0.572776 O\n0.803944 0.514282 0.604989 O\n0.421052 0.918390 0.227800 O\n0.799356 0.843423 0.269763 O\n0.860117 0.308806 0.743024 O\n0.860250 0.643952 0.409998 O\n0.854506 0.971216 0.073682 O\n0.146448 0.022846 0.924340 O\n0.141006 0.360668 0.592247 O\n0.197356 0.153210 0.728848 O\n0.156347 0.695254 0.252551 O\n0.580396 0.083672 0.761696 O\n0.200586 0.497865 0.400720 O\n0.571981 0.418836 0.431599 O\n0.203706 0.823139 0.065778 O\n0.566837 0.748272 0.101367 O\n0.871303 0.318919 0.436663 O\n0.365081 0.177194 0.561181 O\n0.865223 0.653016 0.104025 O\n0.370665 0.516342 0.230286 O\n0.065299 0.086314 0.564507 O\n0.701183 0.339259 0.266278 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.088353844113522,
"density_atomic": 0.08383678190585943,
"volume": 930.3792228998775,
"volume_molar": 7.183172616003176,
"formula_full": "Li9 Ni9 P12 O48",
"formula_reduced": "Li3Ni3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -543.77621113,
"energy_per_atom": -6.971489886282051,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.93121113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3974314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.003000Z",
"spacegroup": 1
},
{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.704197645540299,
"density_atomic": 0.07873225613903186,
"volume": 431.843334197867,
"volume_molar": 7.648886308256697,
"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -241.293687,
"energy_per_atom": -7.096873147058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.829687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9968918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.044000Z",
"spacegroup": 176
},
{
"id": "mp-770560",
"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Na-O-S",
"density": 2.62440358626283,
"density_atomic": 0.08020349033335449,
"volume": 673.2874065150609,
"volume_molar": 7.508576914757477,
"formula_full": "Na8 Cr4 C8 S2 O32",
"formula_reduced": "Na4Cr2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -400.77174961,
"energy_per_atom": -7.421699066851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.79174961,
"band_gap": 1.3371,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.994461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.443000Z",
"spacegroup": 70
},
{
"id": "mp-1215232",
"created_at": "2022-09-04T14:39:07.130672Z",
"structure_string": "Zr1 Nb1 C1 N1\n1.0\n5.383668 -1.614011 0.000000\n5.383668 1.614011 0.000000\n4.899792 0.000000 2.753354\nZr Nb C N\n1 1 1 1\ndirect\n0.252351 0.252351 0.252351 Zr\n0.746778 0.746778 0.746778 Nb\n0.003276 0.003276 0.003276 C\n0.497595 0.497595 0.497595 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Zr",
"Nb",
"C",
"N"
],
"chemical_system": "C-N-Nb-Zr",
"density": 7.292846886438365,
"density_atomic": 0.08359555453107692,
"volume": 47.849434368103715,
"volume_molar": 7.203900726277556,
"formula_full": "Zr1 Nb1 C1 N1",
"formula_reduced": "ZrNbCN",
"formula_anonymous": "ABCD",
"energy": -40.58967838,
"energy_per_atom": -10.147419595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.22867838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.082000Z",
"spacegroup": 160
},
{
"id": "mp-1046855",
"created_at": "2022-09-04T14:39:07.130751Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n0.000000 4.910238 4.910238\n4.910238 0.000000 4.910238\n4.910238 4.910238 0.000000\nCa Sb O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.865595 0.403215 0.865595 O\n0.865595 0.865595 0.865595 O\n0.403215 0.865595 0.865595 O\n0.384405 0.384405 0.846785 O\n0.846785 0.384405 0.384405 O\n0.384405 0.384405 0.384405 O\n0.865595 0.865595 0.403215 O\n0.384405 0.846785 0.384405 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.875461585832238,
"density_atomic": 0.05912762176794153,
"volume": 236.77597003555917,
"volume_molar": 10.184987286711996,
"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.02621889,
"energy_per_atom": -6.216158492142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.53021889,
"band_gap": 1.0053999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.676000Z",
"spacegroup": 227
},
{
"id": "mp-1221647",
"created_at": "2022-09-04T14:39:07.137195Z",
"structure_string": "Mn1 Cr1\n1.0\n1.414325 -2.017123 0.000000\n1.414325 2.017123 0.000000\n0.000000 0.000000 3.984864\nMn Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"Cr"
],
"chemical_system": "Cr-Mn",
"density": 7.80980876609525,
"density_atomic": 0.08796398515060026,
"volume": 22.736577891234298,
"volume_molar": 6.846143623085846,
"formula_full": "Mn1 Cr1",
"formula_reduced": "MnCr",
"formula_anonymous": "AB",
"energy": -18.68134768,
"energy_per_atom": -9.34067384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.68134768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8870883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.586000Z",
"spacegroup": 65
},
{
"id": "mp-689312",
"created_at": "2022-09-04T14:39:07.144887Z",
"structure_string": "Li4 W4 O14\n1.0\n5.261810 0.000000 0.000000\n0.598705 6.907395 0.000000\n2.057875 2.787527 7.986537\nLi W O\n4 4 14\ndirect\n0.865299 0.557605 0.751056 Li\n0.593031 0.227862 0.359433 Li\n0.134701 0.442395 0.248944 Li\n0.406969 0.772138 0.640567 Li\n0.302644 0.038400 0.164487 W\n0.209442 0.243951 0.687213 W\n0.790558 0.756049 0.312787 W\n0.697356 0.961600 0.835513 W\n0.852495 0.252201 0.796688 O\n0.147505 0.747799 0.203312 O\n0.726005 0.507568 0.309404 O\n0.273995 0.492432 0.690596 O\n0.051498 0.927164 0.748841 O\n0.948502 0.072836 0.251159 O\n0.805681 0.701386 0.527098 O\n0.669905 0.909805 0.076527 O\n0.443675 0.902032 0.363494 O\n0.405088 0.286764 0.144541 O\n0.556325 0.097968 0.636506 O\n0.330095 0.090195 0.923473 O\n0.194319 0.298614 0.472902 O\n0.594912 0.713236 0.855459 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 5.646887700002883,
"density_atomic": 0.07579049071211126,
"volume": 290.27388255825633,
"volume_molar": 7.945773544170585,
"formula_full": "Li4 W4 O14",
"formula_reduced": "Li2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -178.05868129,
"energy_per_atom": -8.093576422272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.68868129,
"band_gap": 3.3027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.173000Z",
"spacegroup": 2
},
{
"id": "mp-1111679",
"created_at": "2022-09-04T14:39:07.147126Z",
"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Y",
"density": 2.249287493672793,
"density_atomic": 0.02738470068650388,
"volume": 365.16740184523337,
"volume_molar": 21.99089494875479,
"formula_full": "K2 Y1 In1 Cl6",
"formula_reduced": "K2YInCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.28721813,
"energy_per_atom": -4.428721813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.60321813,
"band_gap": 3.1685000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.876000Z",
"spacegroup": 225
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}