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=decomposes_to&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12174",
"results": [
{
"id": "mp-1205688",
"created_at": "2022-09-04T14:41:19.174511Z",
"structure_string": "Pr2 P4 Pt4\n1.0\n-2.155679 2.155679 9.688160\n2.155679 -2.155679 9.688160\n2.155679 2.155679 -9.688160\nPr P Pt\n2 4 4\ndirect\n0.374861 0.374861 0.000000 Pr\n0.625139 0.625139 0.000000 Pr\n0.069468 0.069468 0.000000 P\n0.930532 0.930532 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.193150 0.193150 0.000000 Pt\n0.806850 0.806850 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"P",
"Pt"
],
"chemical_system": "P-Pr-Pt",
"density": 10.93657365656347,
"density_atomic": 0.05553036449693067,
"volume": 180.08165605598953,
"volume_molar": 10.844770810630756,
"formula_full": "Pr2 P4 Pt4",
"formula_reduced": "Pr(PPt)2",
"formula_anonymous": "AB2C2",
"energy": -65.22055149,
"energy_per_atom": -6.522055149000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.22055149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.512000Z",
"spacegroup": 139
},
{
"id": "mp-1523078",
"created_at": "2022-09-04T14:41:18.804419Z",
"structure_string": "Ba2 Eu2 Gd2 Sb2 O12\n1.0\n4.341462 -4.361725 0.000000\n4.341462 4.361725 0.000000\n0.000000 0.000000 8.947010\nBa Eu Gd Sb O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.000000 -0.000000 0.250000 Eu\n0.000000 -0.000000 0.750000 Eu\n0.000000 0.500000 -0.000000 Gd\n0.500000 -0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.264816 O\n0.500000 -0.000000 0.235184 O\n0.000000 0.500000 0.735184 O\n0.500000 -0.000000 0.764816 O\n0.318394 0.708680 0.000000 O\n0.681606 0.291320 -0.000000 O\n0.794588 0.829198 -0.000000 O\n0.205412 0.170802 0.000000 O\n0.829198 0.794588 0.500000 O\n0.170802 0.205412 0.500000 O\n0.291320 0.681606 0.500000 O\n0.708680 0.318394 0.500000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Gd-O-Sb",
"density": 6.510876277606156,
"density_atomic": 0.05902388512771395,
"volume": 338.84587496612016,
"volume_molar": 10.202887774956677,
"formula_full": "Ba2 Eu2 Gd2 Sb2 O12",
"formula_reduced": "BaEuGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -179.03634684,
"energy_per_atom": -8.951817342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.79234684,
"band_gap": 0.0457999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0008323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.160000Z",
"spacegroup": 66
},
{
"id": "mp-1249385",
"created_at": "2022-09-04T14:41:18.810055Z",
"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n3.838750 0.075567 -0.101248\n0.076207 3.845564 -0.100296\n-0.416454 -0.422822 14.571999\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.517537 0.523369 0.171423 Ba\n0.466180 0.465206 0.831530 Ba\n0.069017 0.075590 0.375787 Ti\n0.933268 0.925256 0.623355 Ti\n0.497859 0.497164 0.500543 Al\n0.988868 0.990988 0.999613 Tl\n0.029781 0.037207 0.254333 O\n0.121091 0.592501 0.418000 O\n0.584564 0.124895 0.417574 O\n0.419795 0.878585 0.581272 O\n0.514695 0.515461 0.002487 O\n0.888738 0.409504 0.579251 O\n0.968604 0.964275 0.744830 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Ba-O-Ti-Tl",
"density": 5.5199942778250115,
"density_atomic": 0.060546297357277956,
"volume": 214.7117258597703,
"volume_molar": 9.946340276538992,
"formula_full": "Ba2 Ti2 Al1 Tl1 O7",
"formula_reduced": "Ba2Ti2AlTlO7",
"formula_anonymous": "ABC2D2E7",
"energy": -95.99353837,
"energy_per_atom": -7.384118336153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.18453837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3110512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.005000Z",
"spacegroup": 8
},
{
"id": "mp-767774",
"created_at": "2022-09-04T14:41:18.810948Z",
"structure_string": "Mn2 Fe3 Cu1 P6 O24\n1.0\n8.547376 -0.079558 -0.056156\n4.235795 7.424420 -0.056155\n4.235795 2.433772 7.014407\nMn Fe Cu P O\n2 3 1 6 24\ndirect\n0.999349 0.999349 0.999349 Mn\n0.499676 0.499676 0.499676 Mn\n0.144916 0.144916 0.144916 Fe\n0.353771 0.353771 0.353771 Fe\n0.645246 0.645246 0.645246 Fe\n0.854877 0.854877 0.854877 Cu\n0.045576 0.749887 0.454866 P\n0.454866 0.045576 0.749887 P\n0.749887 0.454866 0.045576 P\n0.249681 0.544470 0.954082 P\n0.544470 0.954082 0.249681 P\n0.954082 0.249681 0.544470 P\n0.109571 0.318216 0.503624 O\n0.318216 0.503624 0.109571 O\n0.058459 0.910145 0.257568 O\n0.503624 0.109571 0.318216 O\n0.016850 0.813202 0.609290 O\n0.243611 0.589573 0.437051 O\n0.257568 0.058459 0.910145 O\n0.437051 0.243611 0.589573 O\n0.183091 0.388768 0.993826 O\n0.589573 0.437051 0.243611 O\n0.089255 0.741529 0.944905 O\n0.388768 0.993826 0.183091 O\n0.609290 0.016850 0.813202 O\n0.910145 0.257568 0.058459 O\n0.409456 0.559826 0.756548 O\n0.813202 0.609290 0.016850 O\n0.559826 0.756548 0.409456 O\n0.741529 0.944905 0.089255 O\n0.756548 0.409456 0.559826 O\n0.993826 0.183091 0.388768 O\n0.496873 0.888791 0.683577 O\n0.944905 0.089255 0.741529 O\n0.683577 0.496873 0.888791 O\n0.888791 0.683577 0.496873 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Mn-O-P",
"density": 3.3618673110464425,
"density_atomic": 0.08002358015101371,
"volume": 449.86740073443167,
"volume_molar": 7.525457807105765,
"formula_full": "Mn2 Fe3 Cu1 P6 O24",
"formula_reduced": "Mn2Fe3Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -279.64428978,
"energy_per_atom": -7.767896938333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.05228978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0036592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.210000Z",
"spacegroup": 146
},
{
"id": "mp-1228216",
"created_at": "2022-09-04T14:41:18.812170Z",
"structure_string": "Ba6 Pr2 Ir2 Ru2 O18\n1.0\n3.016423 -5.224598 0.000000\n3.016423 5.224598 0.000000\n0.000000 0.000000 15.007620\nBa Pr Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.250320 Ba\n0.000000 0.000000 0.750320 Ba\n0.333333 0.666667 0.599349 Ba\n0.666667 0.333333 0.399706 Ba\n0.666667 0.333333 0.099349 Ba\n0.333333 0.666667 0.899706 Ba\n0.000000 0.000000 0.498957 Pr\n0.000000 0.000000 0.998957 Pr\n0.333333 0.666667 0.333036 Ir\n0.666667 0.333333 0.833036 Ir\n0.666667 0.333333 0.665572 Ru\n0.333333 0.666667 0.165572 Ru\n0.489909 0.510091 0.249232 O\n0.489909 0.979819 0.249232 O\n0.020181 0.510091 0.249232 O\n0.510091 0.489909 0.749232 O\n0.510091 0.020181 0.749232 O\n0.979819 0.489909 0.749232 O\n0.179681 0.820319 0.092209 O\n0.179681 0.359361 0.092209 O\n0.640639 0.820319 0.092209 O\n0.820904 0.179096 0.909578 O\n0.820904 0.641808 0.909578 O\n0.358192 0.179096 0.909578 O\n0.820319 0.179681 0.592209 O\n0.820319 0.640639 0.592209 O\n0.359361 0.179681 0.592209 O\n0.179096 0.820904 0.409578 O\n0.179096 0.358192 0.409578 O\n0.641808 0.820904 0.409578 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-O-Pr-Ru",
"density": 6.951876096572384,
"density_atomic": 0.06342117895499179,
"volume": 473.0281034556319,
"volume_molar": 9.495472741485527,
"formula_full": "Ba6 Pr2 Ir2 Ru2 O18",
"formula_reduced": "Ba3PrIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -221.8381455,
"energy_per_atom": -7.3946048499999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.4721455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0050441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.392000Z",
"spacegroup": 186
},
{
"id": "mp-1518786",
"created_at": "2022-09-04T14:41:18.812850Z",
"structure_string": "K4 Sr4 Bi4 W4 O24\n1.0\n8.491958 0.000000 0.000000\n0.000000 8.509445 0.000000\n0.000000 0.000000 8.483257\nK Sr Bi W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.023256 0.221968 0.273715 O\n0.976744 0.778032 0.273715 O\n0.976744 0.221968 0.726285 O\n0.023256 0.778032 0.726285 O\n0.275737 0.022302 0.211097 O\n0.275737 0.977698 0.788903 O\n0.724263 0.977698 0.211097 O\n0.724263 0.022302 0.788903 O\n0.220329 0.268377 0.023536 O\n0.779671 0.268377 0.976464 O\n0.220329 0.731623 0.976464 O\n0.779671 0.731623 0.023536 O\n0.476744 0.278032 0.226285 O\n0.523256 0.721968 0.226285 O\n0.523256 0.278032 0.773715 O\n0.476744 0.721968 0.773715 O\n0.224263 0.477698 0.288903 O\n0.224263 0.522302 0.711097 O\n0.775737 0.522302 0.288903 O\n0.775737 0.477698 0.711097 O\n0.279671 0.231623 0.476464 O\n0.720329 0.231623 0.523536 O\n0.279671 0.768377 0.523536 O\n0.720329 0.768377 0.476464 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-K-O-Sr-W",
"density": 6.669452970703936,
"density_atomic": 0.06525116861030217,
"volume": 613.0158409712313,
"volume_molar": 9.229169206096325,
"formula_full": "K4 Sr4 Bi4 W4 O24",
"formula_reduced": "KSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -289.65187927,
"energy_per_atom": -7.24129698175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.41187927,
"band_gap": 2.1867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.742000Z",
"spacegroup": 48
},
{
"id": "mp-31480",
"created_at": "2022-09-04T14:41:18.812649Z",
"structure_string": "Ca12 Ga8 Pd8\n1.0\n5.826470 0.000000 0.000000\n0.000000 7.970730 0.000000\n0.000000 0.000000 13.974645\nCa Ga Pd\n12 8 8\ndirect\n0.140295 0.606393 0.099410 Ca\n0.140295 0.893607 0.900590 Ca\n0.859705 0.106393 0.400590 Ca\n0.859705 0.393607 0.599410 Ca\n0.859705 0.393607 0.900590 Ca\n0.859705 0.106393 0.099410 Ca\n0.140295 0.893607 0.599410 Ca\n0.140295 0.606393 0.400590 Ca\n0.365454 0.256102 0.250000 Ca\n0.365454 0.243898 0.750000 Ca\n0.634546 0.756102 0.250000 Ca\n0.634546 0.743898 0.750000 Ca\n0.371583 0.250000 0.000000 Ga\n0.628417 0.750000 0.500000 Ga\n0.628417 0.750000 0.000000 Ga\n0.371583 0.250000 0.500000 Ga\n0.853169 0.405692 0.250000 Ga\n0.853169 0.094308 0.750000 Ga\n0.146831 0.905692 0.250000 Ga\n0.146831 0.594308 0.750000 Ga\n0.633378 0.467372 0.092103 Pd\n0.633378 0.032628 0.907897 Pd\n0.366622 0.967372 0.407897 Pd\n0.366622 0.532628 0.592103 Pd\n0.366622 0.532628 0.907897 Pd\n0.366622 0.967372 0.092103 Pd\n0.633378 0.032628 0.592103 Pd\n0.633378 0.467372 0.407897 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Pd"
],
"chemical_system": "Ca-Ga-Pd",
"density": 4.835984353577762,
"density_atomic": 0.04314332716144717,
"volume": 648.9995520099982,
"volume_molar": 13.958452340646964,
"formula_full": "Ca12 Ga8 Pd8",
"formula_reduced": "Ca3(GaPd)2",
"formula_anonymous": "A2B2C3",
"energy": -109.71924352,
"energy_per_atom": -3.9185444114285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.71924352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.062000Z",
"spacegroup": 57
},
{
"id": "mp-1245015",
"created_at": "2022-09-04T14:41:18.822807Z",
"structure_string": "Zn40 O40\n1.0\n10.429499 -0.123363 0.511488\n-0.119240 9.975551 0.106468\n0.532365 0.112261 10.778080\nZn O\n40 40\ndirect\n0.469373 0.867054 0.327651 Zn\n0.906871 0.542261 0.907099 Zn\n0.550493 0.449389 0.309841 Zn\n0.508160 0.130577 0.482907 Zn\n0.378133 0.666228 0.206314 Zn\n0.014695 0.505071 0.624016 Zn\n0.892259 0.758734 0.606708 Zn\n0.243417 0.939208 0.198847 Zn\n0.052136 0.047566 0.512444 Zn\n0.818962 0.602144 0.407160 Zn\n0.553593 0.532055 0.575472 Zn\n0.664277 0.654614 0.059541 Zn\n0.099269 0.431540 0.331189 Zn\n0.211185 0.245079 0.619696 Zn\n0.997262 0.150639 0.274402 Zn\n0.126075 0.724890 0.385696 Zn\n0.050859 0.297830 0.016979 Zn\n0.364008 0.230790 0.987435 Zn\n0.478511 0.655107 0.834041 Zn\n0.513244 0.991545 0.011079 Zn\n0.390527 0.985195 0.745073 Zn\n0.115855 0.089541 0.847530 Zn\n0.829899 0.038099 0.043922 Zn\n0.603394 0.816587 0.584049 Zn\n0.294396 0.477317 0.507278 Zn\n0.925297 0.775369 0.113000 Zn\n0.757813 0.051761 0.578863 Zn\n0.763321 0.809104 0.836228 Zn\n0.227563 0.465812 0.840732 Zn\n0.910254 0.249747 0.765719 Zn\n0.891132 0.908959 0.344106 Zn\n0.512423 0.248017 0.726880 Zn\n0.526173 0.194191 0.177799 Zn\n0.288762 0.203169 0.315627 Zn\n0.850853 0.445020 0.196597 Zn\n0.154088 0.592771 0.081865 Zn\n0.731096 0.498788 0.743363 Zn\n0.233920 0.799792 0.939616 Zn\n0.793895 0.303331 0.486036 Zn\n0.654115 0.294460 0.965936 Zn\n0.644923 0.200541 0.585587 O\n0.481201 0.108067 0.865485 O\n0.430880 0.855911 0.120104 O\n0.883243 0.123642 0.445981 O\n0.053670 0.139190 0.673717 O\n0.798078 0.372348 0.873862 O\n0.292035 0.807550 0.336648 O\n0.498272 0.342827 0.053772 O\n0.712252 0.648151 0.562778 O\n0.222888 0.943459 0.832168 O\n0.188578 0.447584 0.666107 O\n0.550859 0.607093 0.201916 O\n0.205218 0.325536 0.437445 O\n0.654438 0.646125 0.875590 O\n0.656487 0.112641 0.061306 O\n0.215576 0.267512 0.902078 O\n0.470002 0.810529 0.718435 O\n0.537647 0.444890 0.733993 O\n0.450436 0.553251 0.446106 O\n0.920604 0.635201 0.743146 O\n0.003481 0.855109 0.480658 O\n0.480815 0.255449 0.343486 O\n0.120456 0.794409 0.097850 O\n0.148048 0.065937 0.342138 O\n0.215536 0.564682 0.239824 O\n0.836747 0.579193 0.075491 O\n0.865220 0.378935 0.630901 O\n0.004005 0.333378 0.203088 O\n0.844367 0.739104 0.283812 O\n0.922486 0.007989 0.188073 O\n0.013626 0.567963 0.445706 O\n0.742028 0.424552 0.352986 O\n0.071186 0.489322 0.962364 O\n0.374190 0.151984 0.629116 O\n0.309520 0.621060 0.921405 O\n0.571457 0.944185 0.443597 O\n0.764976 0.893977 0.674185 O\n0.954967 0.156916 0.930944 O\n0.799749 0.847031 0.999932 O\n0.338056 0.119487 0.150334 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 4.835097081422674,
"density_atomic": 0.07153471932295674,
"volume": 1118.3380707600904,
"volume_molar": 8.41848659923013,
"formula_full": "Zn40 O40",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -371.66413393,
"energy_per_atom": -4.645801674125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.1841339299999,
"band_gap": 1.2763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.363000Z",
"spacegroup": 1
},
{
"id": "mp-1225312",
"created_at": "2022-09-04T14:41:20.069706Z",
"structure_string": "Dy2 Co2 Ni2\n1.0\n-2.495630 2.509174 3.580140\n2.495630 -2.509174 3.580140\n2.495630 2.509174 -3.580140\nDy Co Ni\n2 2 2\ndirect\n0.372540 0.122540 0.250000 Dy\n0.627460 0.877460 0.750000 Dy\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Ni"
],
"chemical_system": "Co-Dy-Ni",
"density": 10.374387316568406,
"density_atomic": 0.06690834271632509,
"volume": 89.67491580890777,
"volume_molar": 9.00058276070653,
"formula_full": "Dy2 Co2 Ni2",
"formula_reduced": "DyCoNi",
"formula_anonymous": "ABC",
"energy": -36.82483132,
"energy_per_atom": -6.137471886666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.82483132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8614756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.739000Z",
"spacegroup": 74
},
{
"id": "mp-1214214",
"created_at": "2022-09-04T14:41:18.825509Z",
"structure_string": "Ca14 Al12 Zn4 O35\n1.0\n0.000000 7.509051 7.509051\n7.509051 0.000000 7.509051\n7.509051 7.509051 0.000000\nCa Al Zn O\n14 12 4 35\ndirect\n0.468808 0.031192 0.031192 Ca\n0.031192 0.468808 0.468808 Ca\n0.031192 0.468808 0.031192 Ca\n0.468808 0.031192 0.468808 Ca\n0.031192 0.031192 0.468808 Ca\n0.468808 0.468808 0.031192 Ca\n0.863683 0.863683 0.863683 Ca\n0.863683 0.863683 0.408950 Ca\n0.863683 0.408950 0.863683 Ca\n0.408950 0.863683 0.863683 Ca\n0.636506 0.636506 0.636506 Ca\n0.636506 0.636506 0.090482 Ca\n0.636506 0.090482 0.636506 Ca\n0.090482 0.636506 0.636506 Ca\n0.750000 0.750000 0.750000 Al\n0.387828 0.387828 0.387828 Al\n0.387828 0.387828 0.836516 Al\n0.387828 0.836516 0.387828 Al\n0.836516 0.387828 0.387828 Al\n0.744061 0.255939 0.255939 Al\n0.255939 0.744061 0.744061 Al\n0.255939 0.744061 0.255939 Al\n0.744061 0.255939 0.744061 Al\n0.255939 0.255939 0.744061 Al\n0.744061 0.744061 0.255939 Al\n0.250000 0.250000 0.250000 Al\n0.077716 0.077716 0.077716 Zn\n0.077716 0.077716 0.766851 Zn\n0.077716 0.766851 0.077716 Zn\n0.766851 0.077716 0.077716 Zn\n0.879633 0.620367 0.620367 O\n0.620367 0.879633 0.879633 O\n0.620367 0.879633 0.620367 O\n0.879633 0.620367 0.879633 O\n0.620367 0.620367 0.879633 O\n0.879633 0.879633 0.620367 O\n0.318334 0.318334 0.318334 O\n0.318334 0.318334 0.044997 O\n0.318334 0.044997 0.318334 O\n0.044997 0.318334 0.318334 O\n0.293655 0.908977 0.095263 O\n0.908977 0.293655 0.702104 O\n0.095263 0.702104 0.293655 O\n0.095263 0.293655 0.908977 O\n0.702104 0.095263 0.908977 O\n0.702104 0.908977 0.293655 O\n0.293655 0.095263 0.702104 O\n0.908977 0.702104 0.095263 O\n0.908977 0.095263 0.293655 O\n0.702104 0.293655 0.095263 O\n0.095263 0.908977 0.702104 O\n0.293655 0.702104 0.908977 O\n0.414319 0.239094 0.782355 O\n0.239094 0.414319 0.564231 O\n0.782355 0.564231 0.414319 O\n0.782355 0.414319 0.239094 O\n0.564231 0.782355 0.239094 O\n0.564231 0.239094 0.414319 O\n0.414319 0.782355 0.564231 O\n0.239094 0.564231 0.782355 O\n0.239094 0.782355 0.414319 O\n0.564231 0.414319 0.782355 O\n0.782355 0.239094 0.564231 O\n0.414319 0.564231 0.239094 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 65,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Zn",
"O"
],
"chemical_system": "Al-Ca-O-Zn",
"density": 3.3463127867610933,
"density_atomic": 0.07675880396147589,
"volume": 846.8084004099718,
"volume_molar": 7.845537513875834,
"formula_full": "Ca14 Al12 Zn4 O35",
"formula_reduced": "Ca14Al12Zn4O35",
"formula_anonymous": "A4B12C14D35",
"energy": -457.2179087400001,
"energy_per_atom": -7.034121672923078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.17290874,
"band_gap": 0.5589000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.896000Z",
"spacegroup": 196
},
{
"id": "mp-1355084",
"created_at": "2022-09-04T14:41:18.827687Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.865894 0.000000 0.000000\n-2.946951 8.367056 0.000000\n-2.930952 -4.188024 7.257666\nZr N O\n16 16 8\ndirect\n0.239358 0.784498 0.967508 Zr\n0.468112 0.254536 0.775943 Zr\n0.001291 0.007237 0.988921 Zr\n0.973795 0.249529 0.279749 Zr\n0.500383 0.999405 0.502953 Zr\n0.497518 0.497789 0.991306 Zr\n0.748005 0.717164 0.542088 Zr\n0.281153 0.031085 0.266477 Zr\n0.714267 0.965705 0.746611 Zr\n0.793320 0.534585 0.251056 Zr\n0.212566 0.458462 0.747017 Zr\n0.253933 0.288540 0.461038 Zr\n0.001511 0.510782 0.499525 Zr\n0.533826 0.756649 0.216311 Zr\n0.028353 0.749719 0.715536 Zr\n0.759172 0.212528 0.028224 Zr\n0.992248 0.762748 0.969281 N\n0.047513 0.531188 0.226351 N\n0.742474 0.970171 0.482726 N\n0.507135 0.037329 0.733813 N\n0.230900 0.263786 0.229428 N\n0.492657 0.957534 0.271072 N\n0.725619 0.455266 0.531827 N\n0.768583 0.735964 0.776301 N\n0.238395 0.224186 0.729464 N\n0.263300 0.033207 0.514713 N\n0.034830 0.774726 0.450585 N\n0.461328 0.511363 0.767567 N\n0.775672 0.011486 0.951041 N\n0.952287 0.467101 0.772654 N\n0.273745 0.542547 0.463747 N\n0.005545 0.234560 0.037374 N\n0.720299 0.274464 0.264442 O\n0.453931 0.723152 0.015920 O\n0.754327 0.767907 0.272993 O\n0.539228 0.489734 0.235074 O\n0.966715 0.223722 0.548756 O\n0.228699 0.989337 0.047246 O\n0.274932 0.727097 0.738830 O\n0.543070 0.273211 0.988533 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.587788163513105,
"density_atomic": 0.07429640553545402,
"volume": 538.3840538680181,
"volume_molar": 8.10556138833157,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -277.49974974,
"energy_per_atom": -6.937493743500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.22774974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.202000Z",
"spacegroup": 1
},
{
"id": "mp-1247009",
"created_at": "2022-09-04T14:41:18.828020Z",
"structure_string": "V8 Fe3 N8\n1.0\n8.219320 -0.229736 -0.166978\n1.096332 3.877946 0.000000\n1.592762 -0.450289 5.676399\nV Fe N\n8 3 8\ndirect\n0.074846 0.962577 0.749218 V\n0.925154 0.037423 0.250782 V\n0.695081 0.652459 0.490233 V\n0.304919 0.347541 0.509767 V\n0.814893 0.592553 0.953332 V\n0.185107 0.407447 0.046668 V\n0.580674 0.209663 0.820753 V\n0.419326 0.790337 0.179247 V\n0.000000 0.500000 0.500000 Fe\n0.378796 0.810602 0.771202 Fe\n0.621204 0.189398 0.228798 Fe\n0.188037 0.905981 0.040716 N\n0.811963 0.094019 0.959284 N\n0.294918 0.852541 0.506709 N\n0.705082 0.147459 0.493291 N\n0.594508 0.702746 0.838693 N\n0.405492 0.297254 0.161307 N\n0.071090 0.464455 0.772285 N\n0.928910 0.535545 0.227715 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"V",
"Fe",
"N"
],
"chemical_system": "Fe-N-V",
"density": 6.21883107914444,
"density_atomic": 0.10355719891821621,
"volume": 183.47348323900837,
"volume_molar": 5.815279693646365,
"formula_full": "V8 Fe3 N8",
"formula_reduced": "V8Fe3N8",
"formula_anonymous": "A3B8C8",
"energy": -181.0590216,
"energy_per_atom": -9.529422189473683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.1710216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3094294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.320000Z",
"spacegroup": 12
}
]
}