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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12191",
"results": [
{
"id": "mp-22028",
"created_at": "2022-09-04T14:48:03.519853Z",
"structure_string": "Gd3 Mg3 Pt3\n1.0\n3.716298 -6.436818 0.000000\n3.716298 6.436818 0.000000\n0.000000 0.000000 4.135730\nGd Mg Pt\n3 3 3\ndirect\n0.590582 0.590582 0.000000 Gd\n0.409418 0.000000 0.000000 Gd\n0.000000 0.409418 0.000000 Gd\n0.000000 0.755460 0.500000 Mg\n0.244540 0.244540 0.500000 Mg\n0.755460 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Pt\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Pt"
],
"chemical_system": "Gd-Mg-Pt",
"density": 9.48269331576361,
"density_atomic": 0.04548608663827238,
"volume": 197.8627018756835,
"volume_molar": 13.239522687214246,
"formula_full": "Gd3 Mg3 Pt3",
"formula_reduced": "GdMgPt",
"formula_anonymous": "ABC",
"energy": -73.71665976,
"energy_per_atom": -8.190739973333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.71665976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.734718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.966000Z",
"spacegroup": 189
},
{
"id": "mp-1228447",
"created_at": "2022-09-04T14:48:03.531192Z",
"structure_string": "Ba2 Tl1 Cu1 Hg1 O6\n1.0\n3.900538 0.000000 0.000000\n0.000000 4.286455 0.000000\n1.950269 2.143228 10.825611\nBa Tl Cu Hg O\n2 1 1 1 6\ndirect\n0.413034 0.413034 0.173932 Ba\n0.586439 0.586439 0.827123 Ba\n0.795745 0.795745 0.408511 Tl\n0.001715 0.001715 0.996570 Cu\n0.201680 0.201680 0.596640 Hg\n0.097789 0.097789 0.804422 O\n0.896662 0.896662 0.206676 O\n0.496969 0.996969 0.006061 O\n0.001078 0.501078 0.997844 O\n0.776481 0.276481 0.447038 O\n0.232408 0.732408 0.535183 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Ba",
"Tl",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O-Tl",
"density": 7.698811606448592,
"density_atomic": 0.060773953008855124,
"volume": 180.9985932361062,
"volume_molar": 9.90908187118014,
"formula_full": "Ba2 Tl1 Cu1 Hg1 O6",
"formula_reduced": "Ba2TlCuHgO6",
"formula_anonymous": "ABCD2E6",
"energy": -57.992838430000006,
"energy_per_atom": -5.272076220909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.870838430000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.943000Z",
"spacegroup": 44
},
{
"id": "mp-40286",
"created_at": "2022-09-04T14:48:03.542110Z",
"structure_string": "Na1 Li1 La2 Ti4 O12\n1.0\n7.833769 0.000000 0.000000\n0.000000 7.833769 0.000000\n0.000000 0.000000 3.907469\nNa Li La Ti O\n1 1 2 4 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.751737 0.751737 0.000000 Ti\n0.248263 0.751737 0.000000 Ti\n0.751737 0.248263 0.000000 Ti\n0.248263 0.248263 0.000000 Ti\n0.000000 0.732199 0.000000 O\n0.732199 0.000000 0.000000 O\n0.500000 0.755033 0.000000 O\n0.267801 0.000000 0.000000 O\n0.000000 0.267801 0.000000 O\n0.755033 0.500000 0.000000 O\n0.500000 0.244967 0.000000 O\n0.244967 0.500000 0.000000 O\n0.758632 0.758632 0.500000 O\n0.241368 0.758632 0.500000 O\n0.758632 0.241368 0.500000 O\n0.241368 0.241368 0.500000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Li",
"La",
"Ti",
"O"
],
"chemical_system": "La-Li-Na-O-Ti",
"density": 4.786492031617338,
"density_atomic": 0.08340516240603676,
"volume": 239.793310426459,
"volume_molar": 7.220345343472559,
"formula_full": "Na1 Li1 La2 Ti4 O12",
"formula_reduced": "NaLiLa2Ti4O12",
"formula_anonymous": "ABC2D4E12",
"energy": -172.85713899,
"energy_per_atom": -8.6428569495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.61313899,
"band_gap": 1.6749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.320000Z",
"spacegroup": 123
},
{
"id": "mp-769619",
"created_at": "2022-09-04T14:48:03.579694Z",
"structure_string": "Ni8 P4 O20\n1.0\n7.181614 -0.000062 -0.000410\n-0.000054 6.359602 0.000028\n-0.000408 0.000031 7.489468\nNi P O\n8 4 20\ndirect\n0.000005 0.999994 0.000002 Ni\n0.000005 0.500006 0.000002 Ni\n0.144557 0.250006 0.723638 Ni\n0.355544 0.749995 0.223514 Ni\n0.499987 0.000005 0.500006 Ni\n0.499986 0.499995 0.500003 Ni\n0.644511 0.250006 0.776473 Ni\n0.855446 0.749992 0.276370 Ni\n0.119100 0.750002 0.638056 P\n0.380892 0.249999 0.138049 P\n0.619113 0.750000 0.861940 P\n0.880895 0.249996 0.361948 P\n0.055083 0.250004 0.474530 O\n0.098816 0.749982 0.138775 O\n0.131666 0.942811 0.766721 O\n0.131668 0.557197 0.766729 O\n0.199003 0.250003 0.020984 O\n0.301057 0.749996 0.521003 O\n0.368353 0.057138 0.266701 O\n0.368362 0.442857 0.266704 O\n0.401136 0.250007 0.638713 O\n0.444871 0.749997 0.974504 O\n0.555134 0.250003 0.025486 O\n0.598832 0.749996 0.361284 O\n0.631634 0.557144 0.733289 O\n0.631643 0.942862 0.733292 O\n0.698928 0.250004 0.478994 O\n0.800997 0.749998 0.979015 O\n0.868332 0.057187 0.233285 O\n0.868330 0.442803 0.233278 O\n0.901217 0.250019 0.861216 O\n0.944898 0.749995 0.525494 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.43426375980057,
"density_atomic": 0.09355069410914138,
"volume": 342.06052990549745,
"volume_molar": 6.437302061034672,
"formula_full": "Ni8 P4 O20",
"formula_reduced": "Ni2PO5",
"formula_anonymous": "AB2C5",
"energy": -225.2901113,
"energy_per_atom": -7.040315978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.2221113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.303000Z",
"spacegroup": 62
},
{
"id": "mp-19064",
"created_at": "2022-09-04T14:48:03.587202Z",
"structure_string": "Yb4 Fe6 O14\n1.0\n3.500682 0.000000 0.000000\n-1.750341 3.031679 0.000000\n0.000000 0.000000 28.461086\nYb Fe O\n4 6 14\ndirect\n0.333334 0.666668 0.350754 Yb\n0.666666 0.333332 0.850754 Yb\n0.666666 0.333332 0.649246 Yb\n0.333334 0.666668 0.149246 Yb\n0.666666 0.333332 0.455587 Fe\n0.333334 0.666668 0.955587 Fe\n0.333334 0.666668 0.544413 Fe\n0.666666 0.333332 0.044413 Fe\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.666666 0.333332 0.750000 O\n0.333334 0.666668 0.250000 O\n0.000000 0.000000 0.313127 O\n0.000000 0.000000 0.813127 O\n0.000000 0.000000 0.686873 O\n0.000000 0.000000 0.186873 O\n0.666666 0.333332 0.391866 O\n0.333334 0.666668 0.891866 O\n0.333334 0.666668 0.608134 O\n0.666666 0.333332 0.108134 O\n0.333334 0.666668 0.031746 O\n0.666666 0.333332 0.531746 O\n0.333334 0.666668 0.468254 O\n0.666666 0.333332 0.968254 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Yb",
"density": 6.878535547120163,
"density_atomic": 0.07945548760041159,
"volume": 302.055914887818,
"volume_molar": 7.579263486854248,
"formula_full": "Yb4 Fe6 O14",
"formula_reduced": "Yb2Fe3O7",
"formula_anonymous": "A2B3C7",
"energy": -180.37459526,
"energy_per_atom": -7.515608135833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.22059526,
"band_gap": 0.4235,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0609788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.146000Z",
"spacegroup": 194
},
{
"id": "mp-1211762",
"created_at": "2022-09-04T14:48:03.617532Z",
"structure_string": "K4 Pd2 O8\n1.0\n6.927911 0.000000 0.000000\n0.000000 5.376794 0.000000\n0.000000 2.161185 6.968506\nK Pd O\n4 2 8\ndirect\n0.968554 0.678665 0.421192 K\n0.468554 0.321335 0.578808 K\n0.847753 0.328645 0.088043 K\n0.347753 0.671355 0.911957 K\n0.419452 0.988522 0.240859 Pd\n0.919452 0.011478 0.759141 Pd\n0.587878 0.708140 0.258393 O\n0.087878 0.291860 0.741607 O\n0.339434 0.851573 0.503415 O\n0.839434 0.148427 0.496585 O\n0.979330 0.827967 0.015835 O\n0.479330 0.172033 0.984165 O\n0.737599 0.746023 0.747460 O\n0.237599 0.253977 0.252540 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Pd",
"O"
],
"chemical_system": "K-O-Pd",
"density": 3.180824059168761,
"density_atomic": 0.05393400359516863,
"volume": 259.57650214667376,
"volume_molar": 11.165758813683652,
"formula_full": "K4 Pd2 O8",
"formula_reduced": "K2PdO4",
"formula_anonymous": "AB2C4",
"energy": -68.03110375,
"energy_per_atom": -4.859364553571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.53510375,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.996205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.005000Z",
"spacegroup": 4
},
{
"id": "mp-754604",
"created_at": "2022-09-04T14:48:03.620437Z",
"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n3.491932 3.484874 0.000000\n-3.491932 3.484874 0.000000\n0.000000 3.427912 8.482948\nBa Be P O F\n2 2 2 8 2\ndirect\n0.000495 0.750461 0.999396 Ba\n0.750461 0.000495 0.499396 Ba\n0.167390 0.400975 0.663538 Be\n0.400975 0.167390 0.163538 Be\n0.582809 0.312239 0.834493 P\n0.312239 0.582809 0.334493 P\n0.840141 0.485995 0.703018 O\n0.602324 0.354068 0.994984 O\n0.999169 0.583018 0.341022 O\n0.306910 0.436118 0.801321 O\n0.354068 0.602324 0.494984 O\n0.583018 0.999169 0.841022 O\n0.436118 0.306910 0.301321 O\n0.485995 0.840141 0.203018 O\n0.173642 0.086953 0.651798 F\n0.086953 0.173642 0.151798 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Be",
"P",
"O",
"F"
],
"chemical_system": "Ba-Be-F-O-P",
"density": 4.187342935088305,
"density_atomic": 0.07749796953335823,
"volume": 206.45702198833686,
"volume_molar": 7.7707077956511235,
"formula_full": "Ba2 Be2 P2 O8 F2",
"formula_reduced": "BaBePO4F",
"formula_anonymous": "ABCDE4",
"energy": -118.75485126,
"energy_per_atom": -7.42217820375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.33485126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.148000Z",
"spacegroup": 9
},
{
"id": "mp-780785",
"created_at": "2022-09-04T14:48:03.636785Z",
"structure_string": "Li8 Fe7 Co1 P12 O48\n1.0\n8.663375 0.000000 0.000000\n0.008968 8.792683 0.000000\n0.001458 0.006786 12.224600\nLi Fe Co P O\n8 7 1 12 48\ndirect\n0.782770 0.277855 0.181266 Li\n0.782629 0.222363 0.818669 Li\n0.717787 0.777849 0.319072 Li\n0.716955 0.722225 0.681213 Li\n0.283095 0.277703 0.318799 Li\n0.282715 0.222838 0.681314 Li\n0.216918 0.777957 0.181152 Li\n0.217334 0.721837 0.818422 Li\n0.750628 0.040618 0.612889 Fe\n0.751312 0.458538 0.387248 Fe\n0.749138 0.958943 0.112826 Fe\n0.749265 0.541081 0.887233 Fe\n0.250543 0.459151 0.112338 Fe\n0.250895 0.040571 0.887336 Fe\n0.249548 0.959054 0.387219 Fe\n0.247923 0.541482 0.611575 Co\n0.962302 0.749385 0.499824 P\n0.539574 0.249992 0.999977 P\n0.460179 0.750010 0.000143 P\n0.039614 0.250711 0.499679 P\n0.894060 0.606871 0.147106 P\n0.893902 0.893158 0.852868 P\n0.604142 0.395170 0.646521 P\n0.605876 0.106955 0.353062 P\n0.394131 0.892623 0.646287 P\n0.393862 0.607477 0.353590 P\n0.105526 0.393074 0.851892 P\n0.105967 0.107004 0.147115 P\n0.943811 0.357869 0.428867 O\n0.944230 0.143266 0.571390 O\n0.927073 0.104575 0.155925 O\n0.926741 0.395767 0.843392 O\n0.854667 0.835875 0.580527 O\n0.853587 0.661203 0.421462 O\n0.843600 0.566180 0.030695 O\n0.843481 0.933758 0.969339 O\n0.837611 0.767673 0.180136 O\n0.837442 0.732474 0.819956 O\n0.825457 0.486075 0.225904 O\n0.825393 0.014364 0.774055 O\n0.674356 0.985917 0.274191 O\n0.673363 0.514547 0.725883 O\n0.659580 0.233237 0.680022 O\n0.662351 0.267620 0.320020 O\n0.655406 0.434172 0.530255 O\n0.656829 0.065956 0.469592 O\n0.647959 0.162389 0.079367 O\n0.647928 0.337650 0.920770 O\n0.572810 0.894637 0.655982 O\n0.572554 0.604603 0.344729 O\n0.556595 0.857314 0.071169 O\n0.556553 0.642574 0.928869 O\n0.443129 0.357434 0.071206 O\n0.443307 0.142817 0.928836 O\n0.424395 0.397841 0.655388 O\n0.427036 0.104431 0.344093 O\n0.352050 0.662182 0.079379 O\n0.351984 0.837633 0.920597 O\n0.343490 0.933475 0.530376 O\n0.343753 0.565385 0.470291 O\n0.337248 0.767628 0.319942 O\n0.336837 0.730520 0.679760 O\n0.326454 0.485856 0.274803 O\n0.325358 0.012786 0.725709 O\n0.174309 0.986218 0.226005 O\n0.174952 0.514459 0.773652 O\n0.162619 0.267906 0.179937 O\n0.162632 0.232152 0.819606 O\n0.156263 0.434079 0.968295 O\n0.156680 0.066353 0.030704 O\n0.148857 0.338250 0.580207 O\n0.148235 0.162653 0.420922 O\n0.072944 0.895630 0.844067 O\n0.073094 0.604067 0.156088 O\n0.057484 0.857167 0.428984 O\n0.058920 0.640884 0.572023 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-O-P",
"density": 2.933461571071589,
"density_atomic": 0.08161507898825245,
"volume": 931.2004710666191,
"volume_molar": 7.3787109375545885,
"formula_full": "Li8 Fe7 Co1 P12 O48",
"formula_reduced": "Li8Fe7Co(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -565.01664452,
"energy_per_atom": -7.4344295331578945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.61064452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.9966764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.828000Z",
"spacegroup": 1
},
{
"id": "mp-1211563",
"created_at": "2022-09-04T14:48:03.531915Z",
"structure_string": "K2 Li2 Er4 Mo8 O32\n1.0\n6.342877 2.622805 0.000000\n-6.342877 2.622805 0.000000\n0.000000 1.105210 19.543934\nK Li Er Mo O\n2 2 4 8 32\ndirect\n0.530957 0.469043 0.250000 K\n0.469043 0.530957 0.750000 K\n0.813305 0.186695 0.250000 Li\n0.186695 0.813305 0.750000 Li\n0.648117 0.354279 0.031848 Er\n0.351883 0.645721 0.968152 Er\n0.645721 0.351883 0.468152 Er\n0.354279 0.648117 0.531848 Er\n0.918376 0.043074 0.091644 Mo\n0.081624 0.956926 0.908356 Mo\n0.956926 0.081624 0.408356 Mo\n0.043074 0.918376 0.591644 Mo\n0.231318 0.747056 0.147406 Mo\n0.768682 0.252944 0.852594 Mo\n0.252944 0.768682 0.352594 Mo\n0.747056 0.231318 0.647406 Mo\n0.664015 0.004273 0.041676 O\n0.335985 0.995727 0.958324 O\n0.995727 0.335985 0.458324 O\n0.004273 0.664015 0.541676 O\n0.491788 0.769043 0.172833 O\n0.508212 0.230957 0.827167 O\n0.230957 0.508212 0.327167 O\n0.769043 0.491788 0.672833 O\n0.719251 0.758671 0.463499 O\n0.280749 0.241329 0.536501 O\n0.241329 0.280749 0.036501 O\n0.758671 0.719251 0.963499 O\n0.440222 0.919306 0.433865 O\n0.559778 0.080694 0.566135 O\n0.080694 0.559778 0.066135 O\n0.919306 0.440222 0.933865 O\n0.798690 0.980335 0.329567 O\n0.201310 0.019665 0.670433 O\n0.019665 0.201310 0.170433 O\n0.980335 0.798690 0.829567 O\n0.719212 0.813618 0.601216 O\n0.280788 0.186382 0.398784 O\n0.186382 0.280788 0.898784 O\n0.813618 0.719212 0.101216 O\n0.401506 0.101218 0.131326 O\n0.598494 0.898782 0.868674 O\n0.898782 0.598494 0.368674 O\n0.101218 0.401506 0.631326 O\n0.434086 0.029092 0.286038 O\n0.565914 0.970908 0.713962 O\n0.970908 0.565914 0.213962 O\n0.029092 0.434086 0.786038 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Li",
"Er",
"Mo",
"O"
],
"chemical_system": "Er-K-Li-Mo-O",
"density": 5.210938908498984,
"density_atomic": 0.07381539731887449,
"volume": 650.2708343171984,
"volume_molar": 8.15838020079335,
"formula_full": "K2 Li2 Er4 Mo8 O32",
"formula_reduced": "KLiEr2(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -390.85592004,
"energy_per_atom": -8.1428316675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.25592004,
"band_gap": 3.2596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0705319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.242000Z",
"spacegroup": 15
},
{
"id": "mp-22238",
"created_at": "2022-09-04T14:48:03.541062Z",
"structure_string": "Tb4 Sn4 Pt4\n1.0\n4.578844 0.000000 0.000000\n0.000000 7.250567 0.000000\n0.000000 0.000000 8.070820\nTb Sn Pt\n4 4 4\ndirect\n0.750000 0.489399 0.803202 Tb\n0.250000 0.010601 0.303202 Tb\n0.750000 0.989399 0.696798 Tb\n0.250000 0.510601 0.196798 Tb\n0.250000 0.679619 0.584495 Sn\n0.250000 0.179619 0.915505 Sn\n0.750000 0.320381 0.415505 Sn\n0.750000 0.820381 0.084495 Sn\n0.250000 0.783880 0.909523 Pt\n0.250000 0.283880 0.590477 Pt\n0.750000 0.716120 0.409523 Pt\n0.750000 0.216120 0.090477 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-Tb",
"density": 11.718364146377619,
"density_atomic": 0.04478532879443836,
"volume": 267.9448900571701,
"volume_molar": 13.446682032058355,
"formula_full": "Tb4 Sn4 Pt4",
"formula_reduced": "TbSnPt",
"formula_anonymous": "ABC",
"energy": -71.61081516,
"energy_per_atom": -5.96756793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.61081516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.577000Z",
"spacegroup": 62
},
{
"id": "mp-1197365",
"created_at": "2022-09-04T14:48:03.554571Z",
"structure_string": "Fe14 Si8 O32\n1.0\n4.900319 0.000000 0.000000\n0.000000 10.404673 0.000000\n0.000000 0.184744 12.042214\nFe Si O\n14 8 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.002603 0.006434 0.233744 Fe\n0.997397 0.993566 0.766256 Fe\n0.502603 0.493566 0.766256 Fe\n0.497397 0.506434 0.233744 Fe\n0.514264 0.778942 0.372391 Fe\n0.485736 0.221058 0.627609 Fe\n0.014264 0.721058 0.627609 Fe\n0.985736 0.278942 0.372391 Fe\n0.005229 0.729036 0.118833 Fe\n0.994771 0.270964 0.881167 Fe\n0.505229 0.770964 0.881167 Fe\n0.494771 0.229036 0.118833 Fe\n0.071293 0.597080 0.370127 Si\n0.928707 0.402920 0.629873 Si\n0.571293 0.902920 0.629873 Si\n0.428707 0.097080 0.370127 Si\n0.564499 0.904820 0.119166 Si\n0.435501 0.095180 0.880834 Si\n0.064499 0.595180 0.880834 Si\n0.935501 0.404820 0.119166 Si\n0.736571 0.593917 0.370742 O\n0.263429 0.406083 0.629258 O\n0.236571 0.906083 0.629258 O\n0.763429 0.093917 0.370742 O\n0.265372 0.393316 0.127749 O\n0.734628 0.606684 0.872251 O\n0.765372 0.106684 0.872251 O\n0.234628 0.893316 0.127749 O\n0.672676 0.054482 0.125478 O\n0.327324 0.945518 0.874522 O\n0.172676 0.445518 0.874522 O\n0.827324 0.554482 0.125478 O\n0.287433 0.952078 0.370450 O\n0.712567 0.047922 0.629550 O\n0.787433 0.547922 0.629550 O\n0.212567 0.452078 0.370450 O\n0.796232 0.322325 0.017412 O\n0.203768 0.677675 0.982588 O\n0.296232 0.177675 0.982588 O\n0.703768 0.822325 0.017412 O\n0.211789 0.667103 0.478536 O\n0.788211 0.332897 0.521464 O\n0.711789 0.832897 0.521464 O\n0.288211 0.167103 0.478536 O\n0.731491 0.832184 0.224743 O\n0.268509 0.167816 0.775257 O\n0.231491 0.667816 0.775257 O\n0.768509 0.332184 0.224743 O\n0.289816 0.169688 0.259526 O\n0.710184 0.830312 0.740474 O\n0.789816 0.330312 0.740474 O\n0.210184 0.669688 0.259526 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.106797392029852,
"density_atomic": 0.0879497543694043,
"volume": 613.9869336438461,
"volume_molar": 6.847251368896335,
"formula_full": "Fe14 Si8 O32",
"formula_reduced": "Fe7(SiO4)4",
"formula_anonymous": "A4B7C16",
"energy": -445.85913568,
"energy_per_atom": -8.25665066074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.29113568,
"band_gap": 1.926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.627000Z",
"spacegroup": 14
},
{
"id": "mp-775266",
"created_at": "2022-09-04T14:48:03.657918Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n9.038596 0.000000 0.000000\n0.000000 7.592792 0.000000\n0.000000 5.500335 13.757163\nLi Cr P O\n4 4 16 48\ndirect\n0.578949 0.903865 0.075441 Li\n0.078949 0.096135 0.424559 Li\n0.921051 0.903865 0.575441 Li\n0.421051 0.096135 0.924559 Li\n0.635208 0.344961 0.648720 Cr\n0.864792 0.344961 0.148720 Cr\n0.135208 0.655039 0.851280 Cr\n0.364792 0.655039 0.351280 Cr\n0.293161 0.355438 0.571242 P\n0.052014 0.652325 0.225831 P\n0.239819 0.750993 0.043928 P\n0.065778 0.070738 0.694079 P\n0.739819 0.249007 0.456072 P\n0.552014 0.347675 0.274169 P\n0.565778 0.929262 0.805921 P\n0.206839 0.355438 0.071242 P\n0.793161 0.644562 0.928758 P\n0.434222 0.070738 0.194079 P\n0.447986 0.652325 0.725831 P\n0.260181 0.750993 0.543928 P\n0.934222 0.929262 0.305921 P\n0.760181 0.249007 0.956072 P\n0.947986 0.347675 0.774169 P\n0.706839 0.644562 0.428758 P\n0.371865 0.869845 0.043520 O\n0.119397 0.773326 0.119677 O\n0.058565 0.190216 0.764061 O\n0.325112 0.408741 0.464486 O\n0.165195 0.595234 0.305748 O\n0.784879 0.470598 0.408065 O\n0.421011 0.278950 0.638919 O\n0.457198 0.507833 0.276643 O\n0.159475 0.210119 0.599647 O\n0.662656 0.098228 0.755481 O\n0.957198 0.492167 0.223357 O\n0.919981 0.041117 0.657311 O\n0.663238 0.214480 0.551293 O\n0.284879 0.529402 0.091935 O\n0.665195 0.404766 0.194252 O\n0.825112 0.591259 0.035514 O\n0.163238 0.785520 0.948707 O\n0.419981 0.958883 0.842689 O\n0.619397 0.226674 0.380323 O\n0.162656 0.901772 0.744519 O\n0.871865 0.130155 0.456480 O\n0.659475 0.789881 0.900353 O\n0.441435 0.190216 0.264061 O\n0.921011 0.721050 0.861081 O\n0.078989 0.278950 0.138919 O\n0.558565 0.809784 0.735939 O\n0.340525 0.210119 0.099647 O\n0.128135 0.869845 0.543520 O\n0.837344 0.098228 0.255481 O\n0.380603 0.773326 0.619677 O\n0.580019 0.041117 0.157311 O\n0.836762 0.214480 0.051293 O\n0.174888 0.408741 0.964486 O\n0.334805 0.595234 0.805748 O\n0.715121 0.470598 0.908065 O\n0.336762 0.785520 0.448707 O\n0.080019 0.958883 0.342689 O\n0.042802 0.507833 0.776643 O\n0.337344 0.901772 0.244519 O\n0.840525 0.789881 0.400353 O\n0.542802 0.492167 0.723357 O\n0.578989 0.721050 0.361081 O\n0.215121 0.529402 0.591935 O\n0.834805 0.404766 0.694252 O\n0.674888 0.591259 0.535514 O\n0.941435 0.809784 0.235939 O\n0.880603 0.226674 0.880323 O\n0.628135 0.130155 0.956480 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.636976243986803,
"density_atomic": 0.07626076114227728,
"volume": 944.1290503994824,
"volume_molar": 7.896775051542801,
"formula_full": "Li4 Cr4 P16 O48",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -555.83646485,
"energy_per_atom": -7.719950900694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.86446485,
"band_gap": 2.7593,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.780000Z",
"spacegroup": 14
}
]
}