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=11555",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=11553",
"results": [
{
"id": "mp-1028292",
"created_at": "2022-09-04T14:45:16.364535Z",
"structure_string": "Mg14 V1 C1\n1.0\n6.251891 0.000000 -0.000000\n-3.125946 5.414296 0.000000\n0.000000 -0.000000 9.783906\nMg V C\n14 1 1\ndirect\n0.172506 0.836253 0.125000 Mg\n0.162181 0.831090 0.625000 Mg\n0.663747 0.327494 0.125000 Mg\n0.668910 0.337819 0.625000 Mg\n0.663747 0.836253 0.125000 Mg\n0.668910 0.831090 0.625000 Mg\n0.323999 0.176001 0.385546 Mg\n0.323999 0.176001 0.864454 Mg\n0.323999 0.648000 0.385546 Mg\n0.323999 0.648000 0.864454 Mg\n0.852000 0.176001 0.385546 Mg\n0.852000 0.176001 0.864454 Mg\n0.833333 0.666667 0.371426 Mg\n0.833333 0.666667 0.878574 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"C"
],
"chemical_system": "C-Mg-V",
"density": 2.021751938392947,
"density_atomic": 0.048311922345595816,
"volume": 331.18119137436025,
"volume_molar": 12.465123447005597,
"formula_full": "Mg14 V1 C1",
"formula_reduced": "Mg14VC",
"formula_anonymous": "ABC14",
"energy": -35.19811133,
"energy_per_atom": -2.199881958125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.19811133,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5494114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.610000Z",
"spacegroup": 187
},
{
"id": "mp-2102",
"created_at": "2022-09-04T14:45:16.367476Z",
"structure_string": "Pr4 Ge4\n1.0\n4.094443 0.000000 0.000000\n0.000000 6.044184 0.000000\n0.000000 0.000000 8.399024\nPr Ge\n4 4\ndirect\n0.250000 0.383031 0.681114 Pr\n0.750000 0.616969 0.318886 Pr\n0.750000 0.883031 0.818886 Pr\n0.250000 0.116969 0.181114 Pr\n0.250000 0.863941 0.538516 Ge\n0.750000 0.136059 0.461484 Ge\n0.750000 0.363941 0.961484 Ge\n0.250000 0.636059 0.038516 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Ge"
],
"chemical_system": "Ge-Pr",
"density": 6.824055600640787,
"density_atomic": 0.038488293732407614,
"volume": 207.85540807863617,
"volume_molar": 15.646681564709855,
"formula_full": "Pr4 Ge4",
"formula_reduced": "PrGe",
"formula_anonymous": "AB",
"energy": -44.27299032,
"energy_per_atom": -5.53412379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.27299032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.836000Z",
"spacegroup": 62
},
{
"id": "mp-1247281",
"created_at": "2022-09-04T14:45:16.389821Z",
"structure_string": "Zn2 Si14 N20\n1.0\n6.699694 0.000000 0.098696\n0.000000 6.911907 0.000000\n-2.452638 0.000000 9.390447\nZn Si N\n2 14 20\ndirect\n0.962546 0.924819 0.677730 Zn\n0.962546 0.075181 0.177730 Zn\n0.546769 0.982979 0.825593 Si\n0.546769 0.017021 0.325593 Si\n0.352744 0.018480 0.023077 Si\n0.352744 0.981520 0.523077 Si\n0.110325 0.400442 0.073851 Si\n0.110325 0.599558 0.573851 Si\n0.659646 0.365788 0.991348 Si\n0.659646 0.634212 0.491348 Si\n0.847039 0.616453 0.806947 Si\n0.847039 0.383547 0.306947 Si\n0.299690 0.621598 0.882409 Si\n0.299690 0.378402 0.382409 Si\n0.483600 0.368849 0.686564 Si\n0.483600 0.631151 0.186564 Si\n0.757537 0.852405 0.805345 N\n0.757537 0.147595 0.305345 N\n0.560415 0.136396 0.973317 N\n0.560415 0.863604 0.473317 N\n0.327819 0.868754 0.870653 N\n0.327819 0.131246 0.370653 N\n0.149294 0.154532 0.047456 N\n0.149294 0.845468 0.547456 N\n0.288074 0.508561 0.722483 N\n0.288074 0.491439 0.222483 N\n0.450083 0.121801 0.673848 N\n0.450083 0.878199 0.173848 N\n0.880038 0.392964 0.129060 N\n0.880038 0.607036 0.629060 N\n0.075590 0.568926 0.933946 N\n0.075590 0.431074 0.433946 N\n0.696685 0.419707 0.823848 N\n0.696685 0.580293 0.323848 N\n0.494407 0.540431 0.021825 N\n0.494407 0.459569 0.521825 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 3.0589946140696744,
"density_atomic": 0.08246992306519335,
"volume": 436.5227789959452,
"volume_molar": 7.30222672238876,
"formula_full": "Zn2 Si14 N20",
"formula_reduced": "ZnSi7N10",
"formula_anonymous": "AB7C10",
"energy": -283.56539124000005,
"energy_per_atom": -7.876816423333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.34539124,
"band_gap": 2.2195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.707000Z",
"spacegroup": 7
},
{
"id": "mp-558755",
"created_at": "2022-09-04T14:45:16.348497Z",
"structure_string": "Tl4 Mo2 O8\n1.0\n3.204606 -5.550540 0.000000\n3.204606 5.550540 0.000000\n0.000000 0.000000 8.384261\nTl Mo O\n4 2 8\ndirect\n0.333333 0.666667 0.815748 Tl\n0.000000 0.000000 0.000000 Tl\n0.666667 0.333333 0.184252 Tl\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.688616 Mo\n0.333333 0.666667 0.311384 Mo\n0.180796 0.361591 0.238063 O\n0.666667 0.333333 0.473888 O\n0.819204 0.180796 0.761937 O\n0.819204 0.638409 0.761937 O\n0.638409 0.819204 0.238063 O\n0.361591 0.180796 0.761937 O\n0.180796 0.819204 0.238063 O\n0.333333 0.666667 0.526112 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl",
"density": 6.332291013115869,
"density_atomic": 0.04693786942176888,
"volume": 298.2666271917973,
"volume_molar": 12.830025806853191,
"formula_full": "Tl4 Mo2 O8",
"formula_reduced": "Tl2MoO4",
"formula_anonymous": "AB2C4",
"energy": -93.86222495,
"energy_per_atom": -6.704444639285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.96222495,
"band_gap": 3.2827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.690000Z",
"spacegroup": 164
},
{
"id": "mp-779883",
"created_at": "2022-09-04T14:45:16.408590Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.906233 0.000000 0.000000\n0.000000 7.359484 0.000000\n0.000000 2.433723 9.453459\nLi V P H O\n2 4 8 4 32\ndirect\n0.370171 0.899419 0.824628 Li\n0.870171 0.100581 0.175372 Li\n0.506117 0.260574 0.620733 V\n0.006117 0.739426 0.379267 V\n0.495166 0.257176 0.124842 V\n0.995166 0.742824 0.875158 V\n0.349009 0.516423 0.812268 P\n0.855694 0.476025 0.692542 P\n0.149867 0.017792 0.564364 P\n0.649867 0.982208 0.435636 P\n0.355694 0.523975 0.307458 P\n0.849009 0.483577 0.187732 P\n0.156473 0.011605 0.062029 P\n0.656473 0.988395 0.937971 P\n0.509962 0.759402 0.607986 H\n0.009962 0.240598 0.392014 H\n0.507903 0.765035 0.106491 H\n0.007903 0.234965 0.893509 H\n0.554814 0.096656 0.804726 O\n0.169573 0.558863 0.853567 O\n0.826194 0.611750 0.787089 O\n0.443281 0.695421 0.745256 O\n0.056762 0.902931 0.696698 O\n0.328182 0.064637 0.613972 O\n0.952415 0.301072 0.755618 O\n0.343378 0.383019 0.708572 O\n0.660880 0.111503 0.540614 O\n0.057903 0.201101 0.496766 O\n0.675139 0.421559 0.642790 O\n0.941017 0.597352 0.552885 O\n0.557903 0.798899 0.503234 O\n0.160880 0.888497 0.459386 O\n0.828182 0.935363 0.386028 O\n0.556762 0.097069 0.303302 O\n0.441017 0.402648 0.447115 O\n0.175139 0.578441 0.357210 O\n0.843378 0.616981 0.291428 O\n0.452415 0.698928 0.244382 O\n0.054814 0.903344 0.195274 O\n0.329177 0.068603 0.104334 O\n0.943281 0.304579 0.254744 O\n0.326194 0.388250 0.212911 O\n0.675773 0.112714 0.043541 O\n0.044020 0.186391 0.002601 O\n0.669573 0.441137 0.146433 O\n0.943867 0.597803 0.053665 O\n0.544020 0.813609 0.997399 O\n0.175773 0.887286 0.956459 O\n0.829177 0.931397 0.895666 O\n0.443867 0.402197 0.946335 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9628512456234013,
"density_atomic": 0.09089966545527234,
"volume": 550.0570299084628,
"volume_molar": 6.625041720272585,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.51233281,
"energy_per_atom": -7.5102466562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.72833281,
"band_gap": 0.9867,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.010000Z",
"spacegroup": 4
},
{
"id": "mp-1224908",
"created_at": "2022-09-04T14:45:16.424470Z",
"structure_string": "Fe2 Ni2 Sb12\n1.0\n4.565207 6.446450 0.000000\n-4.565207 6.446450 0.000000\n0.000000 6.443871 6.466233\nFe Ni Sb\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.670377 0.670377 0.168277 Sb\n0.329623 0.329623 0.831723 Sb\n0.661570 0.661570 0.495764 Sb\n0.338430 0.338430 0.504236 Sb\n0.845228 0.163756 0.330128 Sb\n0.154772 0.836244 0.669872 Sb\n0.163756 0.845228 0.330128 Sb\n0.836244 0.154772 0.669872 Sb\n0.493539 0.824318 0.844800 Sb\n0.506461 0.175682 0.155200 Sb\n0.175682 0.506461 0.155200 Sb\n0.824318 0.493539 0.844800 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"Sb"
],
"chemical_system": "Fe-Ni-Sb",
"density": 7.374353193661582,
"density_atomic": 0.04203950021586365,
"volume": 380.5944389881777,
"volume_molar": 14.324958025375238,
"formula_full": "Fe2 Ni2 Sb12",
"formula_reduced": "FeNiSb6",
"formula_anonymous": "ABC6",
"energy": -82.43751259,
"energy_per_atom": -5.152344536875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.13351259,
"band_gap": 0.1284999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.312000Z",
"spacegroup": 12
},
{
"id": "mp-753851",
"created_at": "2022-09-04T14:45:16.462233Z",
"structure_string": "Li4 Mn5 Cu1 O12\n1.0\n2.535734 4.419701 -0.081221\n-2.611161 4.450645 -0.029890\n-0.103711 -0.130486 10.264041\nLi Mn Cu O\n4 5 1 12\ndirect\n0.162938 0.500213 0.750270 Li\n0.336689 0.493915 0.250002 Li\n0.663907 0.492131 0.750531 Li\n0.833879 0.502943 0.250392 Li\n0.164700 0.664773 0.500027 Mn\n0.665247 0.669400 0.999398 Mn\n0.336401 0.327257 0.999791 Mn\n0.835610 0.321176 0.499875 Mn\n0.496751 0.000217 0.500213 Mn\n0.001174 0.997993 0.000551 Cu\n0.011369 0.622452 0.107043 O\n0.363675 0.625307 0.893354 O\n0.163536 0.364976 0.388695 O\n0.495145 0.640475 0.396079 O\n0.465925 0.365966 0.612490 O\n0.177912 0.992211 0.592768 O\n0.856098 0.642166 0.603039 O\n0.638010 0.371808 0.107475 O\n0.342456 0.997161 0.091966 O\n0.989781 0.373822 0.892475 O\n0.660544 0.999449 0.908408 O\n0.821775 0.993427 0.406638 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 3.955847693629268,
"density_atomic": 0.09392568593067398,
"volume": 234.22772782557135,
"volume_molar": 6.4116015766389065,
"formula_full": "Li4 Mn5 Cu1 O12",
"formula_reduced": "Li4Mn5CuO12",
"formula_anonymous": "AB4C5D12",
"energy": -158.54530448,
"energy_per_atom": -7.206604749090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.96130448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0037716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.519000Z",
"spacegroup": 5
},
{
"id": "mp-1516725",
"created_at": "2022-09-04T14:45:16.463373Z",
"structure_string": "K1 Sr1 Sm1 Se1 O6\n1.0\n-0.000000 -4.106743 -4.106743\n4.106743 0.000000 -4.106743\n4.106743 -4.106743 -0.000000\nK Sr Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.000000 Se\n0.776857 0.223143 0.223143 O\n0.223143 0.776857 0.776857 O\n0.776857 0.223143 0.776857 O\n0.223143 0.776857 0.223143 O\n0.776857 0.776857 0.223143 O\n0.223143 0.223143 0.776857 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Sm",
"Se",
"O"
],
"chemical_system": "K-O-Se-Sm-Sr",
"density": 5.418739826185599,
"density_atomic": 0.07219006413973236,
"volume": 138.5232181071875,
"volume_molar": 8.342063179696638,
"formula_full": "K1 Sr1 Sm1 Se1 O6",
"formula_reduced": "KSrSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.82936927,
"energy_per_atom": -6.482936927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.70736927,
"band_gap": 1.9386000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.450000Z",
"spacegroup": 216
},
{
"id": "mp-1219236",
"created_at": "2022-09-04T14:45:16.475157Z",
"structure_string": "Re6 Br16 Cl2\n1.0\n5.460068 8.147031 0.000000\n-5.460068 8.147031 0.000000\n0.000000 4.472662 8.690083\nRe Br Cl\n6 16 2\ndirect\n0.648591 0.874994 0.147976 Re\n0.874994 0.648591 0.147976 Re\n0.352112 0.125720 0.851105 Re\n0.125720 0.352112 0.851105 Re\n0.648309 0.648309 0.375259 Re\n0.351871 0.351871 0.624885 Re\n0.723062 0.039148 0.224722 Br\n0.039148 0.723062 0.224722 Br\n0.277507 0.961496 0.774574 Br\n0.961496 0.277507 0.774574 Br\n0.507386 0.827309 0.004610 Br\n0.827309 0.507386 0.004610 Br\n0.494895 0.173953 0.991838 Br\n0.173953 0.494895 0.991838 Br\n0.879459 0.879459 0.907116 Br\n0.121599 0.121599 0.091305 Br\n0.723821 0.723821 0.539990 Br\n0.277047 0.277047 0.459134 Br\n0.506447 0.506447 0.326398 Br\n0.493390 0.493390 0.673568 Br\n0.408177 0.879415 0.379129 Br\n0.879415 0.408177 0.379129 Br\n0.574490 0.129802 0.627219 Cl\n0.129802 0.574490 0.627219 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Re",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Re",
"density": 5.297837060077773,
"density_atomic": 0.03104272955165227,
"volume": 773.1278900608978,
"volume_molar": 19.399520747618883,
"formula_full": "Re6 Br16 Cl2",
"formula_reduced": "Re3Br8Cl",
"formula_anonymous": "AB3C8",
"energy": -124.30243778,
"energy_per_atom": -5.179268240833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.53043778,
"band_gap": 0.9143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.280000Z",
"spacegroup": 8
},
{
"id": "mp-1095961",
"created_at": "2022-09-04T14:45:16.566674Z",
"structure_string": "Na1 In2 Ag1\n1.0\n-5.813494 6.148276 8.687164\n5.813494 -6.148276 8.687164\n5.813494 6.148276 -8.687164\nNa In Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.267882 0.267882 In\n0.000000 0.732118 0.732118 In\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"In",
"Ag"
],
"chemical_system": "Ag-In-Na",
"density": 0.48196833458142996,
"density_atomic": 0.0032205600104902622,
"volume": 1242.0200173171388,
"volume_molar": 186.99048427553618,
"formula_full": "Na1 In2 Ag1",
"formula_reduced": "NaIn2Ag",
"formula_anonymous": "ABC2",
"energy": -5.58798962,
"energy_per_atom": -1.396997405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.58798962,
"band_gap": 0.1055000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.901000Z",
"spacegroup": 71
},
{
"id": "mp-1189779",
"created_at": "2022-09-04T14:45:16.777587Z",
"structure_string": "Pr4 Ni14\n1.0\n-2.499156 -4.328666 0.000000\n-4.998313 0.000000 0.000000\n-2.499156 -1.442889 -12.269284\nPr Ni\n4 14\ndirect\n0.949098 0.949098 0.152705 Pr\n0.050902 0.050902 0.847295 Pr\n0.852730 0.852730 0.441811 Pr\n0.147270 0.147270 0.558189 Pr\n0.500000 0.500000 0.500000 Ni\n0.721655 0.721655 0.835034 Ni\n0.278345 0.278345 0.164966 Ni\n0.612143 0.612143 0.163571 Ni\n0.387857 0.387857 0.836429 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.391933 0.391933 0.325720 Ni\n0.890414 0.391933 0.325720 Ni\n0.391933 0.890414 0.325720 Ni\n0.608067 0.608067 0.674280 Ni\n0.109586 0.608067 0.674280 Ni\n0.608067 0.109586 0.674280 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Pr",
"Ni"
],
"chemical_system": "Ni-Pr",
"density": 8.665790038953618,
"density_atomic": 0.06780719204349847,
"volume": 265.4585665257007,
"volume_molar": 8.881271408697744,
"formula_full": "Pr4 Ni14",
"formula_reduced": "Pr2Ni7",
"formula_anonymous": "A2B7",
"energy": -105.14163707,
"energy_per_atom": -5.841202059444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.14163707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3568035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.403000Z",
"spacegroup": 166
},
{
"id": "mp-1182617",
"created_at": "2022-09-04T14:45:16.347764Z",
"structure_string": "Co6 P6 H18 O30\n1.0\n5.345383 -8.032761 0.000000\n5.345383 8.032761 0.000000\n-6.725830 0.000000 6.918207\nCo P H O\n6 6 18 30\ndirect\n0.075059 0.792051 0.540887 Co\n0.540887 0.075059 0.792051 Co\n0.792051 0.540887 0.075059 Co\n0.924941 0.207949 0.459113 Co\n0.459113 0.924941 0.207949 Co\n0.207949 0.459113 0.924941 Co\n0.310732 0.672801 0.753361 P\n0.753361 0.310732 0.672801 P\n0.672801 0.753361 0.310732 P\n0.689268 0.327199 0.246639 P\n0.246639 0.689268 0.327199 P\n0.327199 0.246639 0.689268 P\n0.520731 0.616921 0.823760 H\n0.823760 0.520731 0.616921 H\n0.616921 0.823760 0.520731 H\n0.479269 0.383079 0.176240 H\n0.176240 0.479269 0.383079 H\n0.383079 0.176240 0.479269 H\n0.130585 0.040709 0.839515 H\n0.839515 0.130585 0.040709 H\n0.040709 0.839515 0.130585 H\n0.869415 0.959291 0.160485 H\n0.160485 0.869415 0.959291 H\n0.959291 0.160485 0.869415 H\n0.912534 0.858408 0.677431 H\n0.677431 0.912534 0.858408 H\n0.858408 0.677431 0.912534 H\n0.087466 0.141592 0.322569 H\n0.322569 0.087466 0.141592 H\n0.141592 0.322569 0.087466 H\n0.146773 0.473341 0.554064 O\n0.554064 0.146773 0.473341 O\n0.473341 0.554064 0.146773 O\n0.853227 0.526659 0.445936 O\n0.445936 0.853227 0.526659 O\n0.526659 0.445936 0.853227 O\n0.302392 0.682828 0.914513 O\n0.914513 0.302392 0.682828 O\n0.682828 0.914513 0.302392 O\n0.697608 0.317172 0.085487 O\n0.085487 0.697608 0.317172 O\n0.317172 0.085487 0.697608 O\n0.325307 0.835719 0.751171 O\n0.751171 0.325307 0.835719 O\n0.835719 0.751171 0.325307 O\n0.674693 0.164281 0.248829 O\n0.248829 0.674693 0.164281 O\n0.164281 0.248829 0.674693 O\n0.511794 0.712912 0.811891 O\n0.811891 0.511794 0.712912 O\n0.712912 0.811891 0.511794 O\n0.488206 0.287088 0.188109 O\n0.188109 0.488206 0.287088 O\n0.287088 0.188109 0.488206 O\n0.044921 0.898319 0.752926 O\n0.752926 0.044921 0.898319 O\n0.898319 0.752926 0.044921 O\n0.955079 0.101681 0.247074 O\n0.247074 0.955079 0.101681 O\n0.101681 0.247074 0.955079 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.8999992443649916,
"density_atomic": 0.10099131534834263,
"volume": 594.1104915115324,
"volume_molar": 5.963028344792056,
"formula_full": "Co6 P6 H18 O30",
"formula_reduced": "CoPH3O5",
"formula_anonymous": "ABC3D5",
"energy": -393.78666366,
"energy_per_atom": -6.563111061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.34866366,
"band_gap": 3.1384,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.869000Z",
"spacegroup": 148
}
]
}