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=-formula_full&page=10173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10171",
"results": [
{
"id": "mp-1101642",
"created_at": "2022-09-04T14:39:40.397183Z",
"structure_string": "Cr10 Sb3 Te7\n1.0\n3.539080 6.527016 0.000000\n-3.539080 6.527016 0.000000\n0.000000 3.332301 9.705317\nCr Sb Te\n10 3 7\ndirect\n0.002256 0.798559 0.950292 Cr\n0.399880 0.203808 0.150902 Cr\n0.801776 0.599822 0.351939 Cr\n0.201441 0.997744 0.049708 Cr\n0.203191 0.000859 0.549602 Cr\n0.596271 0.400587 0.249487 Cr\n0.599413 0.403729 0.750513 Cr\n0.999141 0.796809 0.450398 Cr\n0.400178 0.198224 0.648061 Cr\n0.796192 0.600120 0.849098 Cr\n0.433270 0.566730 0.000000 Sb\n0.233361 0.366408 0.400236 Sb\n0.633592 0.766639 0.599764 Sb\n0.967329 0.433749 0.100356 Te\n0.833564 0.966624 0.200273 Te\n0.366607 0.832833 0.300716 Te\n0.765746 0.234254 0.500000 Te\n0.167167 0.633393 0.699284 Te\n0.033376 0.166436 0.799727 Te\n0.566251 0.032671 0.899644 Te\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"Te"
],
"chemical_system": "Cr-Sb-Te",
"density": 6.586334470839126,
"density_atomic": 0.044605171933778304,
"volume": 448.37849811883666,
"volume_molar": 13.500992147145148,
"formula_full": "Cr10 Sb3 Te7",
"formula_reduced": "Cr10Sb3Te7",
"formula_anonymous": "A3B7C10",
"energy": -134.21466765,
"energy_per_atom": -6.7107333825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.68466765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.5496305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.467000Z",
"spacegroup": 5
},
{
"id": "mp-849084",
"created_at": "2022-09-04T14:45:54.922238Z",
"structure_string": "Cr10 S16\n1.0\n0.000000 6.806172 0.000000\n-0.060567 0.000000 11.082594\n5.804842 -3.403086 -0.112402\nCr S\n10 16\ndirect\n0.999298 0.999112 0.998597 Cr\n0.500931 0.495125 0.001862 Cr\n0.013365 0.735884 0.026730 Cr\n0.987298 0.261230 0.974596 Cr\n0.487162 0.764714 0.974323 Cr\n0.506524 0.243648 0.013048 Cr\n0.482400 0.749830 0.499943 Cr\n0.017543 0.749830 0.499943 Cr\n0.523721 0.249343 0.506157 Cr\n0.982436 0.249343 0.506157 Cr\n0.161240 0.139751 0.322480 S\n0.829219 0.381842 0.658439 S\n0.173406 0.618792 0.346811 S\n0.660248 0.639524 0.320496 S\n0.337564 0.360586 0.675128 S\n0.667728 0.123593 0.335455 S\n0.326344 0.880982 0.652688 S\n0.175367 0.627217 0.835123 S\n0.659756 0.627217 0.835123 S\n0.831727 0.372599 0.171039 S\n0.339312 0.372599 0.171039 S\n0.161273 0.125239 0.832321 S\n0.671048 0.125239 0.832321 S\n0.840129 0.873281 0.166232 S\n0.326103 0.873281 0.166232 S\n0.838859 0.860200 0.677718 S\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.9179695200263356,
"density_atomic": 0.05938606668625609,
"volume": 437.8131344741386,
"volume_molar": 10.140662778384891,
"formula_full": "Cr10 S16",
"formula_reduced": "Cr5S8",
"formula_anonymous": "A5B8",
"energy": -187.70487896,
"energy_per_atom": -7.219418421538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.65687896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9990645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.981000Z",
"spacegroup": 8
},
{
"id": "mp-1311",
"created_at": "2022-09-04T14:41:36.257235Z",
"structure_string": "Cr10 S12\n1.0\n2.972426 -5.148392 0.000000\n2.972426 5.148392 0.000000\n0.000000 0.000000 11.460755\nCr S\n10 12\ndirect\n0.666667 0.333333 0.495726 Cr\n0.666667 0.333333 0.004274 Cr\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.504274 Cr\n0.333333 0.666667 0.995726 Cr\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.339302 0.007249 0.876340 S\n0.007249 0.667947 0.123660 S\n0.667947 0.007249 0.623660 S\n0.339302 0.332053 0.623660 S\n0.332053 0.992751 0.376340 S\n0.992751 0.332053 0.876340 S\n0.332053 0.339302 0.123660 S\n0.007249 0.339302 0.376340 S\n0.660698 0.667947 0.376340 S\n0.660698 0.992751 0.123660 S\n0.992751 0.660698 0.623660 S\n0.667947 0.660698 0.876340 S\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 4.282994203017067,
"density_atomic": 0.06271866395160793,
"volume": 350.7727782111976,
"volume_molar": 9.60183202347315,
"formula_full": "Cr10 S12",
"formula_reduced": "Cr5S6",
"formula_anonymous": "A5B6",
"energy": -165.28784101,
"energy_per_atom": -7.513083682272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.25184101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.5320315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.978000Z",
"spacegroup": 163
},
{
"id": "mp-504336",
"created_at": "2022-09-04T14:41:24.749469Z",
"structure_string": "Cr10 P8 O32\n1.0\n7.988431 -0.006676 -1.268335\n-3.425211 7.627351 -0.221033\n-0.019654 -0.039107 10.392412\nCr P O\n10 8 32\ndirect\n0.000044 0.000064 0.000013 Cr\n0.248624 0.765243 0.058137 Cr\n0.248574 0.765546 0.558031 Cr\n0.751421 0.234448 0.441967 Cr\n0.751372 0.234746 0.941917 Cr\n0.999975 0.000042 0.500042 Cr\n0.415658 0.665217 0.322792 Cr\n0.415614 0.665174 0.822698 Cr\n0.584379 0.334824 0.177283 Cr\n0.584325 0.334844 0.677234 Cr\n0.197921 0.426433 0.070669 P\n0.198072 0.426722 0.570719 P\n0.801941 0.573274 0.429275 P\n0.802088 0.573569 0.929323 P\n0.305573 0.024189 0.320235 P\n0.305691 0.024106 0.820376 P\n0.694324 0.975884 0.179616 P\n0.694411 0.975817 0.679766 P\n0.236729 0.955652 0.172363 O\n0.236670 0.955601 0.672596 O\n0.763337 0.044389 0.327390 O\n0.763281 0.044355 0.827627 O\n0.339866 0.881306 0.400436 O\n0.340041 0.881295 0.900593 O\n0.659955 0.118693 0.099402 O\n0.660121 0.118682 0.599551 O\n0.171303 0.559273 0.168680 O\n0.171481 0.559550 0.668754 O\n0.828529 0.440434 0.331243 O\n0.828691 0.440711 0.831326 O\n0.011513 0.265958 0.024176 O\n0.011784 0.266377 0.524205 O\n0.988221 0.733622 0.475798 O\n0.988493 0.734031 0.975820 O\n0.254950 0.550500 0.459179 O\n0.254799 0.550193 0.959126 O\n0.745199 0.449795 0.040882 O\n0.745050 0.449495 0.540820 O\n0.177533 0.086928 0.375192 O\n0.177683 0.086911 0.875421 O\n0.822327 0.913093 0.124554 O\n0.822436 0.913049 0.624814 O\n0.500291 0.815521 0.168852 O\n0.500242 0.815584 0.668856 O\n0.499758 0.184412 0.331143 O\n0.499725 0.184485 0.831148 O\n0.343532 0.366912 0.130049 O\n0.343647 0.367130 0.630044 O\n0.656346 0.632849 0.369935 O\n0.656455 0.633067 0.869937 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.3594953846398723,
"density_atomic": 0.07904528346562043,
"volume": 632.548810097528,
"volume_molar": 7.618595943955645,
"formula_full": "Cr10 P8 O32",
"formula_reduced": "Cr5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy": -424.09141982,
"energy_per_atom": -8.4818283964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.11741982,
"band_gap": 1.6227999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0006903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.907000Z",
"spacegroup": 2
},
{
"id": "mp-1046050",
"created_at": "2022-09-04T14:46:37.760271Z",
"structure_string": "Cr10 O14\n1.0\n1.509603 -5.082956 0.000000\n1.509603 5.082956 0.000000\n0.000000 0.000000 18.239468\nCr O\n10 14\ndirect\n0.732781 0.267219 0.574839 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.267219 0.732781 0.425161 Cr\n0.267219 0.732781 0.074839 Cr\n0.732781 0.267219 0.925161 Cr\n0.535264 0.464736 0.159658 Cr\n0.464736 0.535264 0.840342 Cr\n0.464736 0.535264 0.659658 Cr\n0.535264 0.464736 0.340342 Cr\n0.350691 0.649309 0.967904 O\n0.649309 0.350691 0.032096 O\n0.649309 0.350691 0.467904 O\n0.350691 0.649309 0.532096 O\n0.845846 0.154154 0.839496 O\n0.154154 0.845846 0.160504 O\n0.154154 0.845846 0.339496 O\n0.845846 0.154154 0.660504 O\n0.100715 0.899285 0.901035 O\n0.899285 0.100715 0.098965 O\n0.899285 0.100715 0.401035 O\n0.100715 0.899285 0.598965 O\n0.540934 0.459066 0.750000 O\n0.459066 0.540934 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.413398065339852,
"density_atomic": 0.08574128315779178,
"volume": 279.9118361202061,
"volume_molar": 7.0236186562747225,
"formula_full": "Cr10 O14",
"formula_reduced": "Cr5O7",
"formula_anonymous": "A5B7",
"energy": -210.98958177,
"energy_per_atom": -8.79123257375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.38158177,
"band_gap": 0.7811999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.224000Z",
"spacegroup": 63
},
{
"id": "mp-568324",
"created_at": "2022-09-04T14:44:18.732066Z",
"structure_string": "Cr10 Ge6\n1.0\n-4.660668 4.660668 2.358332\n4.660668 -4.660668 2.358332\n4.660668 4.660668 -2.358332\nCr Ge\n10 6\ndirect\n0.264905 0.421790 0.686694 Cr\n0.578210 0.264905 0.843115 Cr\n0.735095 0.578210 0.313306 Cr\n0.750000 0.250000 0.500000 Cr\n0.764905 0.078210 0.843115 Cr\n0.078210 0.235095 0.313306 Cr\n0.421790 0.735095 0.156885 Cr\n0.235095 0.921790 0.156885 Cr\n0.921790 0.764905 0.686694 Cr\n0.250000 0.750000 0.500000 Cr\n0.666610 0.833390 0.500000 Ge\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.833390 0.333390 0.166780 Ge\n0.166610 0.666610 0.833220 Ge\n0.333390 0.166610 0.500000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge",
"density": 7.745604330834574,
"density_atomic": 0.07808339948197748,
"volume": 204.90911136230665,
"volume_molar": 7.712446947689538,
"formula_full": "Cr10 Ge6",
"formula_reduced": "Cr5Ge3",
"formula_anonymous": "A3B5",
"energy": -123.96079119,
"energy_per_atom": -7.747549449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.96079119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9580674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.479000Z",
"spacegroup": 140
},
{
"id": "mp-1245457",
"created_at": "2022-09-04T14:46:55.322462Z",
"structure_string": "Cr10 Ge4 N12\n1.0\n5.923791 0.446473 -0.244562\n-2.937846 4.689165 0.000000\n-2.746316 -1.720617 9.837775\nCr Ge N\n10 4 12\ndirect\n0.023831 0.842206 0.923405 Cr\n0.976169 0.818375 0.576595 Cr\n0.976169 0.157794 0.076595 Cr\n0.023831 0.181625 0.423405 Cr\n0.436410 0.276155 0.679808 Cr\n0.563590 0.839745 0.820192 Cr\n0.563590 0.723845 0.320192 Cr\n0.436410 0.160255 0.179808 Cr\n0.000000 0.342580 0.750000 Cr\n0.000000 0.657420 0.250000 Cr\n0.494128 0.718496 0.562434 Ge\n0.505872 0.224367 0.937566 Ge\n0.505872 0.281504 0.437566 Ge\n0.494128 0.775633 0.062434 Ge\n0.064761 0.193745 0.610994 N\n0.935239 0.128984 0.889006 N\n0.935239 0.806255 0.389006 N\n0.064761 0.871016 0.110994 N\n0.347206 0.896410 0.642671 N\n0.652794 0.549204 0.857329 N\n0.652794 0.103590 0.357329 N\n0.347206 0.450796 0.142671 N\n0.773520 0.443698 0.627872 N\n0.226480 0.670178 0.872128 N\n0.226480 0.556302 0.372128 N\n0.773520 0.329822 0.127872 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cr",
"Ge",
"N"
],
"chemical_system": "Cr-Ge-N",
"density": 5.766760843199495,
"density_atomic": 0.09226784102435677,
"volume": 281.78832095070425,
"volume_molar": 6.526803589573839,
"formula_full": "Cr10 Ge4 N12",
"formula_reduced": "Cr5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -220.4781871,
"energy_per_atom": -8.479930273076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.1461871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.888256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.825000Z",
"spacegroup": 15
},
{
"id": "mp-771184",
"created_at": "2022-09-04T14:40:24.381256Z",
"structure_string": "Cr10 Fe5 O24\n1.0\n2.992982 5.187886 0.000000\n-2.992982 5.187886 0.000000\n0.000000 0.006555 14.669309\nCr Fe O\n10 5 24\ndirect\n0.171717 0.171717 0.207415 Cr\n0.657561 0.171391 0.207682 Cr\n0.837987 0.324037 0.540768 Cr\n0.324037 0.837987 0.540768 Cr\n0.171391 0.657561 0.207682 Cr\n0.837755 0.837755 0.540973 Cr\n0.665230 0.665230 0.714286 Cr\n0.000200 0.000200 0.378033 Cr\n0.993199 0.505554 0.873926 Cr\n0.505554 0.993199 0.873926 Cr\n0.333267 0.333267 0.045211 Fe\n0.666635 0.666635 0.332858 Fe\n0.000836 0.000836 0.000928 Fe\n0.504995 0.504995 0.873960 Fe\n0.333058 0.333058 0.666766 Fe\n0.312990 0.843680 0.288509 O\n0.843680 0.312990 0.288509 O\n0.479599 0.041054 0.129316 O\n0.041054 0.479599 0.129316 O\n0.144348 0.144348 0.464954 O\n0.333380 0.333380 0.275678 O\n0.479429 0.479429 0.129302 O\n0.666496 0.666496 0.465326 O\n0.509299 0.509299 0.622138 O\n0.000259 0.000259 0.132381 O\n0.843408 0.843408 0.288724 O\n0.977872 0.510207 0.622961 O\n0.510207 0.977872 0.622961 O\n0.813111 0.374755 0.795200 O\n0.712173 0.145082 0.464595 O\n0.374755 0.813111 0.795200 O\n0.145082 0.712173 0.464595 O\n0.812056 0.812056 0.796695 O\n0.663826 0.663826 0.942905 O\n0.000654 0.000654 0.607789 O\n0.177246 0.177246 0.956147 O\n0.333886 0.333886 0.799531 O\n0.645951 0.175839 0.956042 O\n0.175839 0.645951 0.956042 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.312833104728574,
"density_atomic": 0.08561116862182241,
"volume": 455.54803920827266,
"volume_molar": 7.034293371933889,
"formula_full": "Cr10 Fe5 O24",
"formula_reduced": "Cr10Fe5O24",
"formula_anonymous": "A5B10C24",
"energy": -334.3233865899999,
"energy_per_atom": -8.572394527948717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.56538659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.996177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.825000Z",
"spacegroup": 8
},
{
"id": "mp-1213937",
"created_at": "2022-09-04T14:44:25.708351Z",
"structure_string": "Cr10 Cu2 Ge4 O24\n1.0\n4.229083 -8.631436 0.000000\n4.229083 8.631436 0.000000\n0.000000 0.000000 6.050288\nCr Cu Ge O\n10 2 4 24\ndirect\n0.672244 0.327756 0.500000 Cr\n0.327756 0.672244 0.500000 Cr\n0.327756 0.672244 0.000000 Cr\n0.672244 0.327756 0.000000 Cr\n0.161381 0.334958 0.750000 Cr\n0.838619 0.665042 0.250000 Cr\n0.334958 0.161381 0.750000 Cr\n0.665042 0.838619 0.250000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.622798 0.622798 0.750000 Cu\n0.377202 0.377202 0.250000 Cu\n0.023965 0.689268 0.750000 Ge\n0.976035 0.310732 0.250000 Ge\n0.689268 0.023965 0.750000 Ge\n0.310732 0.976035 0.250000 Ge\n0.904671 0.578048 0.507635 O\n0.095329 0.421952 0.492365 O\n0.095329 0.421952 0.007635 O\n0.578048 0.904671 0.992365 O\n0.904671 0.578048 0.992365 O\n0.421952 0.095329 0.007635 O\n0.421952 0.095329 0.492365 O\n0.578048 0.904671 0.507635 O\n0.383267 0.576224 0.750000 O\n0.616733 0.423776 0.250000 O\n0.576224 0.383267 0.750000 O\n0.423776 0.616733 0.250000 O\n0.232760 0.735838 0.750000 O\n0.767240 0.264162 0.250000 O\n0.735837 0.232760 0.750000 O\n0.264162 0.767240 0.250000 O\n0.914307 0.078189 0.750000 O\n0.085693 0.921811 0.250000 O\n0.078189 0.914307 0.750000 O\n0.921811 0.085693 0.250000 O\n0.231831 0.231831 0.531316 O\n0.768169 0.768169 0.468684 O\n0.768169 0.768169 0.031316 O\n0.231831 0.231831 0.968684 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cr-Cu-Ge-O",
"density": 4.968363474030436,
"density_atomic": 0.09055755415538021,
"volume": 441.70804272570473,
"volume_molar": 6.65007002029572,
"formula_full": "Cr10 Cu2 Ge4 O24",
"formula_reduced": "Cr5Cu(GeO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -327.75496831,
"energy_per_atom": -8.19387420775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.27696831,
"band_gap": 0.5470999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0008622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.330000Z",
"spacegroup": 63
},
{
"id": "mp-1226285",
"created_at": "2022-09-04T14:42:27.771629Z",
"structure_string": "Cr10 Co4 Cu1 Se20\n1.0\n1.831806 27.919653 0.000000\n-1.831806 27.919653 0.000000\n0.000000 0.567126 6.339943\nCr Co Cu Se\n10 4 1 20\ndirect\n0.352009 0.352009 0.626218 Cr\n0.751964 0.751964 0.226466 Cr\n0.152013 0.152013 0.826503 Cr\n0.552220 0.552220 0.427971 Cr\n0.951466 0.951466 0.027431 Cr\n0.847987 0.847987 0.173497 Cr\n0.248036 0.248036 0.773534 Cr\n0.647991 0.647991 0.373782 Cr\n0.048534 0.048534 0.972569 Cr\n0.447780 0.447780 0.572029 Cr\n0.900094 0.900094 0.100998 Co\n0.300002 0.300002 0.699905 Co\n0.699998 0.699998 0.300095 Co\n0.099906 0.099906 0.899002 Co\n0.500000 0.500000 0.500000 Cu\n0.322947 0.322947 0.348436 Se\n0.722922 0.722922 0.948482 Se\n0.122945 0.122945 0.548677 Se\n0.523809 0.523809 0.140769 Se\n0.922742 0.922742 0.748764 Se\n0.877055 0.877055 0.451323 Se\n0.277078 0.277078 0.051518 Se\n0.677053 0.677053 0.651564 Se\n0.077258 0.077258 0.251236 Se\n0.476191 0.476191 0.859231 Se\n0.374429 0.374429 0.970894 Se\n0.774437 0.774437 0.570497 Se\n0.174431 0.174431 0.170818 Se\n0.575394 0.575394 0.770998 Se\n0.971817 0.971817 0.366143 Se\n0.825569 0.825569 0.829182 Se\n0.225563 0.225563 0.429503 Se\n0.625571 0.625571 0.029106 Se\n0.028183 0.028183 0.633857 Se\n0.424606 0.424606 0.229002 Se\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Cu",
"Se"
],
"chemical_system": "Co-Cr-Cu-Se",
"density": 6.141480448616766,
"density_atomic": 0.05397134011927851,
"volume": 648.4923280142535,
"volume_molar": 11.158034517376931,
"formula_full": "Cr10 Co4 Cu1 Se20",
"formula_reduced": "Cr10Co4CuSe20",
"formula_anonymous": "AB4C10D20",
"energy": -221.44002675,
"energy_per_atom": -6.326857907142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.00002675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.0000134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.909000Z",
"spacegroup": 12
},
{
"id": "mp-15617",
"created_at": "2022-09-04T14:46:25.201530Z",
"structure_string": "Cr10 B6\n1.0\n-2.720341 2.720341 4.980329\n2.720341 -2.720341 4.980329\n2.720341 2.720341 -4.980329\nCr B\n10 6\ndirect\n0.682867 0.182867 0.157718 Cr\n0.974851 0.474851 0.157718 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.025149 0.525149 0.842282 Cr\n0.525149 0.682867 0.500000 Cr\n0.182867 0.025149 0.500000 Cr\n0.474851 0.317133 0.500000 Cr\n0.817133 0.974851 0.500000 Cr\n0.317133 0.817133 0.842282 Cr\n0.382182 0.882182 0.264364 B\n0.882182 0.617818 0.500000 B\n0.117818 0.382182 0.500000 B\n0.617818 0.117818 0.735636 B\n0.250000 0.250000 0.000000 B\n0.750000 0.750000 0.000000 B\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cr",
"B"
],
"chemical_system": "B-Cr",
"density": 6.587365993663821,
"density_atomic": 0.10853136470153373,
"volume": 147.4228214489032,
"volume_molar": 5.548756137510264,
"formula_full": "Cr10 B6",
"formula_reduced": "Cr5B3",
"formula_anonymous": "A3B5",
"energy": -143.2572616,
"energy_per_atom": -8.95357885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.2572616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.710000Z",
"spacegroup": 140
},
{
"id": "mp-1189261",
"created_at": "2022-09-04T14:44:57.349878Z",
"structure_string": "Cr10 B4 P2\n1.0\n5.547310 0.000000 0.000000\n0.000000 5.547310 0.000000\n-2.773655 -2.773655 5.155705\nCr B P\n10 4 2\ndirect\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.029857 0.529857 0.722341 Cr\n0.692484 0.192484 0.722341 Cr\n0.192484 0.029857 0.722341 Cr\n0.529857 0.692484 0.722341 Cr\n0.970143 0.470143 0.277659 Cr\n0.307516 0.807516 0.277659 Cr\n0.807516 0.970143 0.277659 Cr\n0.470143 0.307516 0.277659 Cr\n0.381785 0.881785 0.000000 B\n0.618215 0.118215 0.000000 B\n0.118215 0.381785 0.000000 B\n0.881785 0.618215 0.000000 B\n0.250000 0.250000 0.500000 P\n0.750000 0.750000 0.500000 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"B",
"P"
],
"chemical_system": "B-Cr-P",
"density": 6.543078852439486,
"density_atomic": 0.10084794440797759,
"volume": 158.65469637410197,
"volume_molar": 5.971505711249399,
"formula_full": "Cr10 B4 P2",
"formula_reduced": "Cr5B2P",
"formula_anonymous": "AB2C5",
"energy": -141.65290561,
"energy_per_atom": -8.853306600625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.65290561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3136676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.639000Z",
"spacegroup": 140
}
]
}