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=band_gap&page=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=22",
"results": [
{
"id": "mp-1246693",
"created_at": "2022-09-04T14:39:07.640796Z",
"structure_string": "Mn1 Ag1 N1\n1.0\n3.096762 0.000000 0.000000\n-1.548381 2.669152 0.000000\n0.000000 0.000000 4.847275\nMn Ag N\n1 1 1\ndirect\n0.000184 0.000368 0.500000 Mn\n0.666967 0.333933 0.000000 Ag\n0.666249 0.332499 0.500000 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"N"
],
"chemical_system": "Ag-Mn-N",
"density": 7.327981439822271,
"density_atomic": 0.07487596974168541,
"volume": 40.06625904612253,
"volume_molar": 8.042821723412441,
"formula_full": "Mn1 Ag1 N1",
"formula_reduced": "MnAgN",
"formula_anonymous": "ABC",
"energy": -20.19298772,
"energy_per_atom": -6.730995906666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.83198772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8511258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.054000Z",
"spacegroup": 187
},
{
"id": "mp-1185244",
"created_at": "2022-09-04T14:39:07.648087Z",
"structure_string": "Li1 Y2 Ga1\n1.0\n0.000000 3.612243 3.612243\n3.612243 0.000000 3.612243\n3.612243 3.612243 0.000000\nLi Y Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Ga"
],
"chemical_system": "Ga-Li-Y",
"density": 4.482647048532662,
"density_atomic": 0.042432548982855624,
"volume": 94.26725699689061,
"volume_molar": 14.192267267359254,
"formula_full": "Li1 Y2 Ga1",
"formula_reduced": "LiY2Ga",
"formula_anonymous": "ABC2",
"energy": -19.25989631,
"energy_per_atom": -4.8149740775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.25989631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.233000Z",
"spacegroup": 225
},
{
"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-1074201",
"created_at": "2022-09-04T14:39:07.711545Z",
"structure_string": "Mg8 Si14\n1.0\n3.754041 0.000000 0.000000\n0.000000 6.733362 0.000000\n0.000000 3.295988 15.381404\nMg Si\n8 14\ndirect\n0.000000 0.133292 0.070259 Mg\n0.000000 0.233243 0.487634 Mg\n0.500000 0.019660 0.634574 Mg\n0.500000 0.496617 0.333804 Mg\n0.000000 0.577770 0.152943 Mg\n0.500000 0.798787 0.820162 Mg\n0.500000 0.499938 0.581423 Mg\n0.500000 0.949115 0.417104 Mg\n0.500000 0.471980 0.020835 Si\n0.500000 0.835531 0.033180 Si\n0.000000 0.960963 0.916171 Si\n0.000000 0.510072 0.912748 Si\n0.000000 0.633701 0.440210 Si\n0.000000 0.816447 0.556306 Si\n0.500000 0.384451 0.765783 Si\n0.500000 0.879468 0.188194 Si\n0.000000 0.207745 0.302006 Si\n0.500000 0.212475 0.918484 Si\n0.000000 0.145963 0.747476 Si\n0.500000 0.257258 0.193412 Si\n0.000000 0.839342 0.290221 Si\n0.000000 0.639849 0.713482 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5097546984067223,
"density_atomic": 0.056584271171861926,
"volume": 388.80062505674016,
"volume_molar": 10.642782234853055,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -83.99819242,
"energy_per_atom": -3.8180996554545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.99219242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.993000Z",
"spacegroup": 6
},
{
"id": "mp-1359950",
"created_at": "2022-09-04T14:39:07.321405Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n8.511247 0.000000 0.000000\n-4.181534 7.415171 0.000000\n-0.024088 -4.896657 7.655725\nLi Sn P O\n2 4 6 24\ndirect\n0.253208 0.068990 0.868712 Li\n0.746792 0.931010 0.131288 Li\n0.655555 0.358182 0.947133 Sn\n0.854820 0.149861 0.567994 Sn\n0.145180 0.850139 0.432006 Sn\n0.344445 0.641818 0.052867 Sn\n0.540257 0.037364 0.753791 P\n0.249269 0.458292 0.751598 P\n0.960181 0.754003 0.745853 P\n0.039819 0.245997 0.254147 P\n0.750731 0.541708 0.248402 P\n0.459743 0.962636 0.246209 P\n0.504415 0.175397 0.793327 O\n0.738711 0.128287 0.733298 O\n0.218257 0.476341 0.896792 O\n0.120725 0.252583 0.741219 O\n0.831672 0.545124 0.798544 O\n0.456606 0.485302 0.792828 O\n0.159308 0.794247 0.890037 O\n0.542268 0.855421 0.918034 O\n0.613458 0.008127 0.409676 O\n0.878716 0.889378 0.730921 O\n0.190982 0.599971 0.573497 O\n0.015991 0.199313 0.428648 O\n0.984009 0.800687 0.571352 O\n0.809018 0.400029 0.426503 O\n0.121284 0.110622 0.269079 O\n0.386542 0.991873 0.590324 O\n0.457732 0.144579 0.081966 O\n0.840692 0.205753 0.109963 O\n0.543394 0.514698 0.207172 O\n0.168328 0.454876 0.201456 O\n0.879275 0.747417 0.258781 O\n0.781743 0.523659 0.103208 O\n0.261289 0.871713 0.266702 O\n0.495585 0.824603 0.206673 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.6379762114925196,
"density_atomic": 0.07450781218611716,
"volume": 483.17081046580216,
"volume_molar": 8.082562865967617,
"formula_full": "Li2 Sn4 P6 O24",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -114.95679814,
"energy_per_atom": -3.193244392777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.79679814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0417846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.375000Z",
"spacegroup": 2
},
{
"id": "mp-1073876",
"created_at": "2022-09-04T14:39:07.853402Z",
"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2135202862829306,
"density_atomic": 0.05122361446630991,
"volume": 429.4894108745399,
"volume_molar": 11.756571305527064,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -70.13245308,
"energy_per_atom": -3.1878387763636367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84245308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.925000Z",
"spacegroup": 8
},
{
"id": "mp-1222081",
"created_at": "2022-09-04T14:39:07.677245Z",
"structure_string": "Mn4 In4 Cu4\n1.0\n2.565842 -4.589276 0.000000\n2.565842 4.589276 0.000000\n0.000000 0.000000 7.895659\nMn In Cu\n4 4 4\ndirect\n0.829565 0.170435 0.000000 Mn\n0.170661 0.336449 0.500000 Mn\n0.663551 0.829339 0.500000 Mn\n0.169229 0.830771 0.500000 Mn\n0.334352 0.665648 0.183734 In\n0.667546 0.332454 0.308881 In\n0.667546 0.332454 0.691119 In\n0.334352 0.665648 0.816266 In\n0.996955 0.003045 0.245945 Cu\n0.996955 0.003045 0.754055 Cu\n0.831053 0.662634 0.000000 Cu\n0.337366 0.168947 0.000000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"In",
"Cu"
],
"chemical_system": "Cu-In-Mn",
"density": 8.333648300872374,
"density_atomic": 0.0645340290045871,
"volume": 185.94840869376117,
"volume_molar": 9.331729093765311,
"formula_full": "Mn4 In4 Cu4",
"formula_reduced": "MnInCu",
"formula_anonymous": "ABC",
"energy": -61.60054038999999,
"energy_per_atom": -5.133378365833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.60054038999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.96435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.852000Z",
"spacegroup": 38
},
{
"id": "mp-1210089",
"created_at": "2022-09-04T14:39:07.328177Z",
"structure_string": "Na4 Tl8\n1.0\n0.000000 5.765758 5.765758\n5.765758 0.000000 5.765758\n5.765758 5.765758 0.000000\nNa Tl\n4 8\ndirect\n0.125000 0.125000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.125000 0.625000 0.125000 Na\n0.625000 0.125000 0.125000 Na\n0.399306 0.399306 0.399306 Tl\n0.399306 0.399306 0.802083 Tl\n0.399306 0.802083 0.399306 Tl\n0.850694 0.850694 0.447917 Tl\n0.850694 0.850694 0.850694 Tl\n0.802083 0.399306 0.399306 Tl\n0.850694 0.447917 0.850694 Tl\n0.447917 0.850694 0.850694 Tl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Na",
"Tl"
],
"chemical_system": "Na-Tl",
"density": 7.480809842129345,
"density_atomic": 0.03130271589886998,
"volume": 383.3533179283398,
"volume_molar": 19.238397011479115,
"formula_full": "Na4 Tl8",
"formula_reduced": "NaTl2",
"formula_anonymous": "AB2",
"energy": -23.98842949,
"energy_per_atom": -1.9990357908333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.98842949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.380000Z",
"spacegroup": 227
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9437991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
},
{
"id": "mp-20379",
"created_at": "2022-09-04T14:40:42.721891Z",
"structure_string": "Dy1 Th1\n1.0\n4.007679 0.000000 0.000000\n0.000000 4.007679 0.000000\n0.000000 0.000000 4.007679\nDy Th\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Th\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Dy",
"Th"
],
"chemical_system": "Dy-Th",
"density": 10.177924279235294,
"density_atomic": 0.031070712252885314,
"volume": 64.36930005729992,
"volume_molar": 19.38204927838681,
"formula_full": "Dy1 Th1",
"formula_reduced": "DyTh",
"formula_anonymous": "AB",
"energy": -11.72569729,
"energy_per_atom": -5.862848645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.72569729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.281000Z",
"spacegroup": 221
},
{
"id": "mp-972471",
"created_at": "2022-09-04T14:39:07.698360Z",
"structure_string": "Sm3 Ho1\n1.0\n-2.544370 2.544370 5.101933\n2.544370 -2.544370 5.101933\n2.544370 2.544370 -5.101933\nSm Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Ho"
],
"chemical_system": "Ho-Sm",
"density": 7.7425106334503955,
"density_atomic": 0.030276433606857858,
"volume": 132.11595698292442,
"volume_molar": 19.890522239831892,
"formula_full": "Sm3 Ho1",
"formula_reduced": "Sm3Ho",
"formula_anonymous": "AB3",
"energy": -18.66985442,
"energy_per_atom": -4.667463605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.66985442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.165000Z",
"spacegroup": 139
},
{
"id": "mp-1226226",
"created_at": "2022-09-04T14:39:08.432487Z",
"structure_string": "Cr1 Re5 B2\n1.0\n1.454698 -4.666202 0.000000\n1.454698 4.666202 0.000000\n0.000000 0.000000 7.212172\nCr Re B\n1 5 2\ndirect\n0.574869 0.425131 0.000000 Cr\n0.868062 0.131938 0.182118 Re\n0.136915 0.863085 0.304293 Re\n0.868062 0.131938 0.817882 Re\n0.136915 0.863085 0.695707 Re\n0.427197 0.572803 0.500000 Re\n0.244777 0.755223 0.000000 B\n0.743204 0.256796 0.500000 B\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Re",
"B"
],
"chemical_system": "B-Cr-Re",
"density": 17.038555677266647,
"density_atomic": 0.0817066752064419,
"volume": 97.91121692061294,
"volume_molar": 7.370439128485311,
"formula_full": "Cr1 Re5 B2",
"formula_reduced": "CrRe5B2",
"formula_anonymous": "AB2C5",
"energy": -86.89261431,
"energy_per_atom": -10.86157678875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.89261431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.740000Z",
"spacegroup": 38
}
]
}