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_per_atom&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10121",
"results": [
{
"id": "mp-1198765",
"created_at": "2022-09-04T14:45:56.237139Z",
"structure_string": "Mg2 Cl4 O28\n1.0\n0.000000 0.000000 4.902167\n7.450367 0.000000 0.000000\n0.000000 12.911380 0.000000\nMg Cl O\n2 4 28\ndirect\n0.242320 0.500000 0.749464 Mg\n0.742320 0.000000 0.250536 Mg\n0.003757 0.500000 0.084983 Cl\n0.503757 0.000000 0.915017 Cl\n0.503688 0.500000 0.418595 Cl\n0.003688 0.000000 0.581405 Cl\n0.299716 0.500000 0.084458 O\n0.799716 0.000000 0.915542 O\n0.801828 0.500000 0.416676 O\n0.301828 0.000000 0.583324 O\n0.906603 0.500000 0.192335 O\n0.406603 0.000000 0.807665 O\n0.407014 0.500000 0.311136 O\n0.907014 0.000000 0.688864 O\n0.904680 0.660369 0.032720 O\n0.904680 0.339631 0.032720 O\n0.404680 0.839631 0.967280 O\n0.404680 0.160369 0.967280 O\n0.405851 0.659451 0.471716 O\n0.405851 0.340549 0.471716 O\n0.905851 0.840549 0.528284 O\n0.905851 0.159451 0.528284 O\n0.577576 0.500000 0.855022 O\n0.077576 0.000000 0.144978 O\n0.911206 0.500000 0.642362 O\n0.411206 0.000000 0.357638 O\n0.911441 0.661196 0.803067 O\n0.911441 0.338804 0.803067 O\n0.411441 0.838804 0.196933 O\n0.411441 0.161196 0.196933 O\n0.578174 0.658076 0.697371 O\n0.578174 0.341924 0.697371 O\n0.078174 0.841924 0.302629 O\n0.078174 0.158076 0.302629 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 2.248055773121162,
"density_atomic": 0.07210086672685644,
"volume": 471.56159895835947,
"volume_molar": 8.352383311582088,
"formula_full": "Mg2 Cl4 O28",
"formula_reduced": "Mg(ClO7)2",
"formula_anonymous": "AB2C14",
"energy": -147.61569469,
"energy_per_atom": -4.341638079117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.37969469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.821000Z",
"spacegroup": 31
},
{
"id": "mp-865734",
"created_at": "2022-09-04T14:45:18.202785Z",
"structure_string": "Li5 Cu4 P6\n1.0\n-1.932349 4.370614 6.295014\n1.932349 -4.370614 6.295014\n1.932349 4.370614 -6.295014\nLi Cu P\n5 4 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.724004 0.724004 0.000000 Li\n0.671194 0.500000 0.171194 Li\n0.328806 0.500000 0.828806 Li\n0.275996 0.275996 0.000000 Li\n0.905761 0.173152 0.732610 Cu\n0.559458 0.826848 0.732610 Cu\n0.440542 0.173152 0.267390 Cu\n0.094239 0.826848 0.267390 Cu\n0.977139 0.353168 0.623971 P\n0.729196 0.353168 0.376029 P\n0.586174 0.086174 0.500000 P\n0.413826 0.913826 0.500000 P\n0.270804 0.646832 0.623971 P\n0.022861 0.646832 0.376029 P\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P",
"density": 3.706913926495848,
"density_atomic": 0.0705353049226211,
"volume": 212.65946204465064,
"volume_molar": 8.537768095858425,
"formula_full": "Li5 Cu4 P6",
"formula_reduced": "Li5(Cu2P3)2",
"formula_anonymous": "A4B5C6",
"energy": -65.12404689,
"energy_per_atom": -4.341603126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.12404689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.126000Z",
"spacegroup": 71
},
{
"id": "mp-558469",
"created_at": "2022-09-04T14:47:59.489026Z",
"structure_string": "Ag24 P12 S36\n1.0\n12.024774 0.000000 0.000000\n0.000000 6.600117 0.000000\n0.000000 1.178150 19.955661\nAg P S\n24 12 36\ndirect\n0.075266 0.424141 0.166660 Ag\n0.776563 0.963320 0.784912 Ag\n0.700051 0.921188 0.007716 Ag\n0.367896 0.522978 0.107122 Ag\n0.666726 0.478700 0.128284 Ag\n0.924734 0.575859 0.833340 Ag\n0.723437 0.963320 0.284912 Ag\n0.055047 0.084134 0.906880 Ag\n0.223437 0.036680 0.215088 Ag\n0.575266 0.575859 0.333340 Ag\n0.166726 0.521300 0.371716 Ag\n0.276563 0.036680 0.715088 Ag\n0.799949 0.921188 0.507716 Ag\n0.200051 0.078812 0.492284 Ag\n0.632104 0.477022 0.892878 Ag\n0.944953 0.915866 0.093120 Ag\n0.833274 0.478700 0.628284 Ag\n0.867896 0.477022 0.392878 Ag\n0.132104 0.522978 0.607122 Ag\n0.555047 0.915866 0.593120 Ag\n0.299949 0.078812 0.992284 Ag\n0.333274 0.521300 0.871716 Ag\n0.444953 0.084134 0.406880 Ag\n0.424734 0.424141 0.666660 Ag\n0.906498 0.461441 0.009438 P\n0.994976 0.047001 0.625718 P\n0.406498 0.538559 0.490562 P\n0.484987 0.159846 0.232007 P\n0.984987 0.840154 0.267993 P\n0.593502 0.461441 0.509438 P\n0.494976 0.952999 0.874282 P\n0.015013 0.159846 0.732007 P\n0.515013 0.840154 0.767993 P\n0.093502 0.538559 0.990562 P\n0.505024 0.047001 0.125719 P\n0.005024 0.952999 0.374282 P\n0.536651 0.087396 0.702560 S\n0.613341 0.164093 0.492319 S\n0.386659 0.835907 0.507681 S\n0.143417 0.903898 0.607710 S\n0.036651 0.912604 0.797440 S\n0.621633 0.536988 0.606493 S\n0.632004 0.311747 0.250416 S\n0.963349 0.087396 0.202560 S\n0.682730 0.646386 0.442096 S\n0.978021 0.298740 0.561389 S\n0.886659 0.164093 0.992319 S\n0.182730 0.353614 0.057904 S\n0.852766 0.877954 0.628828 S\n0.352766 0.122046 0.871172 S\n0.147234 0.122046 0.371172 S\n0.478021 0.701260 0.938611 S\n0.121633 0.463012 0.893507 S\n0.021979 0.701260 0.438611 S\n0.152022 0.341945 0.729180 S\n0.463349 0.912604 0.297440 S\n0.643417 0.096102 0.892290 S\n0.847978 0.658055 0.270820 S\n0.521979 0.298740 0.061389 S\n0.378367 0.463012 0.393507 S\n0.878367 0.536988 0.106493 S\n0.347978 0.341945 0.229180 S\n0.817270 0.646386 0.942096 S\n0.317270 0.353614 0.557904 S\n0.132004 0.688253 0.249584 S\n0.356583 0.903898 0.107710 S\n0.113341 0.835907 0.007681 S\n0.867996 0.311747 0.750416 S\n0.647234 0.877954 0.128828 S\n0.856583 0.096102 0.392290 S\n0.652022 0.658055 0.770820 S\n0.367996 0.688253 0.749584 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-S",
"density": 4.314293549341161,
"density_atomic": 0.04546087826418499,
"volume": 1583.7793449917372,
"volume_molar": 13.24686409489006,
"formula_full": "Ag24 P12 S36",
"formula_reduced": "Ag2PS3",
"formula_anonymous": "AB2C3",
"energy": -312.5944136,
"energy_per_atom": -4.341589077777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.4864136,
"band_gap": 1.7759000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0585054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.698000Z",
"spacegroup": 14
},
{
"id": "mp-560928",
"created_at": "2022-09-04T14:42:20.202863Z",
"structure_string": "Sb16 I8 Br16 F88\n1.0\n12.868021 0.000000 0.000000\n0.000000 14.466867 0.000000\n0.000000 0.000000 14.774069\nSb I Br F\n16 8 16 88\ndirect\n0.712007 0.084764 0.164960 Sb\n0.174806 0.085450 0.551220 Sb\n0.212007 0.915236 0.335040 Sb\n0.325194 0.085450 0.051220 Sb\n0.674806 0.414550 0.551220 Sb\n0.712007 0.584764 0.335040 Sb\n0.174806 0.585450 0.948780 Sb\n0.787993 0.084764 0.664960 Sb\n0.674806 0.914550 0.948780 Sb\n0.287993 0.915236 0.835040 Sb\n0.825194 0.914550 0.448780 Sb\n0.287993 0.415236 0.664960 Sb\n0.212007 0.415236 0.164960 Sb\n0.825194 0.414550 0.051220 Sb\n0.325194 0.585450 0.448780 Sb\n0.787993 0.584764 0.835040 Sb\n0.597901 0.761716 0.639260 I\n0.402099 0.238284 0.360740 I\n0.597901 0.261716 0.860740 I\n0.402099 0.738284 0.139260 I\n0.097901 0.738284 0.639260 I\n0.902099 0.261716 0.360740 I\n0.902099 0.761716 0.139260 I\n0.097901 0.238284 0.860740 I\n0.469160 0.179721 0.767002 Br\n0.530840 0.820279 0.232998 Br\n0.982422 0.640303 0.547197 Br\n0.530840 0.320279 0.267002 Br\n0.017578 0.859697 0.047197 Br\n0.030840 0.179721 0.267002 Br\n0.017578 0.359697 0.452803 Br\n0.517578 0.640303 0.047197 Br\n0.469160 0.679721 0.732998 Br\n0.969160 0.820279 0.732998 Br\n0.030840 0.679721 0.232998 Br\n0.482422 0.359697 0.952803 Br\n0.482422 0.859697 0.547197 Br\n0.517578 0.140303 0.452803 Br\n0.969160 0.320279 0.767002 Br\n0.982422 0.140303 0.952803 Br\n0.310921 0.038470 0.571307 F\n0.924349 0.574535 0.787256 F\n0.845644 0.587503 0.390778 F\n0.689079 0.961530 0.428693 F\n0.329684 0.311677 0.595181 F\n0.810921 0.961530 0.928693 F\n0.958128 0.875075 0.488441 F\n0.170316 0.311677 0.095181 F\n0.741880 0.657525 0.733465 F\n0.758120 0.657525 0.233465 F\n0.821013 0.328281 0.147541 F\n0.883205 0.012557 0.380395 F\n0.458128 0.624925 0.488441 F\n0.654356 0.087503 0.609222 F\n0.735472 0.831856 0.037197 F\n0.258120 0.342475 0.266535 F\n0.253621 0.531164 0.717508 F\n0.041872 0.624925 0.988441 F\n0.345644 0.412497 0.109222 F\n0.246379 0.031164 0.282492 F\n0.753621 0.968836 0.717508 F\n0.253621 0.031164 0.782492 F\n0.670316 0.188323 0.095181 F\n0.424349 0.425465 0.712744 F\n0.741880 0.157525 0.766535 F\n0.235472 0.668144 0.037197 F\n0.575651 0.574535 0.287256 F\n0.753621 0.468836 0.782492 F\n0.616795 0.512557 0.619605 F\n0.654356 0.587503 0.890778 F\n0.746379 0.968836 0.217508 F\n0.189079 0.038470 0.071307 F\n0.241880 0.842475 0.733465 F\n0.829684 0.688323 0.904819 F\n0.758120 0.157525 0.266535 F\n0.383205 0.487443 0.380395 F\n0.178987 0.671719 0.852459 F\n0.821013 0.828281 0.352459 F\n0.163100 0.492340 0.055613 F\n0.810921 0.461530 0.571307 F\n0.041872 0.124925 0.511559 F\n0.163100 0.992340 0.444387 F\n0.235472 0.168144 0.462803 F\n0.735472 0.331856 0.462803 F\n0.829684 0.188323 0.595181 F\n0.329684 0.811677 0.904819 F\n0.264528 0.668144 0.537197 F\n0.189079 0.538470 0.428693 F\n0.170316 0.811677 0.404819 F\n0.836900 0.507660 0.944387 F\n0.616795 0.012557 0.880395 F\n0.241880 0.342475 0.766535 F\n0.178987 0.171719 0.647541 F\n0.424349 0.925465 0.787256 F\n0.836900 0.007660 0.555613 F\n0.336900 0.492340 0.555613 F\n0.075651 0.425465 0.212744 F\n0.264528 0.168144 0.962803 F\n0.670316 0.688323 0.404819 F\n0.689079 0.461530 0.071307 F\n0.663100 0.507660 0.444387 F\n0.845644 0.087503 0.109222 F\n0.321013 0.171719 0.147541 F\n0.154356 0.412497 0.609222 F\n0.321013 0.671719 0.352459 F\n0.924349 0.074535 0.712744 F\n0.764528 0.331856 0.962803 F\n0.958128 0.375075 0.011559 F\n0.764528 0.831856 0.537197 F\n0.246379 0.531164 0.217508 F\n0.575651 0.074535 0.212744 F\n0.458128 0.124925 0.011559 F\n0.336900 0.992340 0.944387 F\n0.383205 0.987443 0.119605 F\n0.345644 0.912497 0.390778 F\n0.310921 0.538470 0.928693 F\n0.678987 0.328281 0.647541 F\n0.541872 0.875075 0.988441 F\n0.746379 0.468836 0.282492 F\n0.154356 0.912497 0.890778 F\n0.116795 0.487443 0.880395 F\n0.678987 0.828281 0.852459 F\n0.116795 0.987443 0.619605 F\n0.075651 0.925465 0.287256 F\n0.663100 0.007660 0.055613 F\n0.541872 0.375075 0.511559 F\n0.258120 0.842475 0.233465 F\n0.883205 0.512557 0.119605 F\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Sb",
"I",
"Br",
"F"
],
"chemical_system": "Br-F-I-Sb",
"density": 3.5704538739512532,
"density_atomic": 0.046539701864122644,
"volume": 2750.3399221101354,
"volume_molar": 12.939792303745836,
"formula_full": "Sb16 I8 Br16 F88",
"formula_reduced": "Sb2IBr2F11",
"formula_anonymous": "AB2C2D11",
"energy": -555.70947123,
"energy_per_atom": -4.341480243984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.50947123,
"band_gap": 1.6441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 61
},
{
"id": "mp-1173043",
"created_at": "2022-09-04T14:39:26.761406Z",
"structure_string": "Na2 Bi2 S4\n1.0\n-2.844975 2.844975 5.911246\n2.844975 -2.844975 5.911246\n2.844975 2.844975 -5.911246\nNa Bi S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.489359 0.989359 0.500000 S\n0.010641 0.510641 0.500000 S\n0.739359 0.739359 0.000000 S\n0.260641 0.260641 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Bi",
"S"
],
"chemical_system": "Bi-Na-S",
"density": 5.138327904467172,
"density_atomic": 0.041801710546365056,
"volume": 191.37972813640408,
"volume_molar": 14.406445768099474,
"formula_full": "Na2 Bi2 S4",
"formula_reduced": "NaBiS2",
"formula_anonymous": "ABC2",
"energy": -34.73173356,
"energy_per_atom": -4.341466695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.71973356,
"band_gap": 0.9312999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.878000Z",
"spacegroup": 141
},
{
"id": "mp-1214014",
"created_at": "2022-09-04T14:41:35.306414Z",
"structure_string": "Cs8 Na4 U4 Br24\n1.0\n11.687164 0.000000 0.000000\n0.000000 11.687164 0.000000\n0.000000 0.000000 11.687164\nCs Na U Br\n8 4 4 24\ndirect\n0.249147 0.249147 0.249147 Cs\n0.750853 0.750853 0.750853 Cs\n0.250853 0.750853 0.749147 Cs\n0.750853 0.749147 0.250853 Cs\n0.749147 0.249147 0.250853 Cs\n0.249147 0.250853 0.749147 Cs\n0.749147 0.250853 0.750853 Cs\n0.250853 0.749147 0.249147 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.993154 0.247303 0.006632 Br\n0.006846 0.752697 0.993368 Br\n0.506846 0.752697 0.506632 Br\n0.006846 0.747303 0.493368 Br\n0.006632 0.993154 0.247303 Br\n0.493154 0.247303 0.493368 Br\n0.993154 0.252697 0.506632 Br\n0.993368 0.006846 0.752697 Br\n0.493154 0.252697 0.993368 Br\n0.506632 0.506846 0.752697 Br\n0.506846 0.747303 0.006632 Br\n0.493368 0.493154 0.247303 Br\n0.493368 0.006846 0.747303 Br\n0.506632 0.993154 0.252697 Br\n0.993368 0.493154 0.252697 Br\n0.006632 0.506846 0.747303 Br\n0.247303 0.006632 0.993154 Br\n0.752697 0.993368 0.006846 Br\n0.747303 0.493368 0.006846 Br\n0.252697 0.506632 0.993154 Br\n0.252697 0.993368 0.493154 Br\n0.747303 0.006632 0.506846 Br\n0.752697 0.506632 0.506846 Br\n0.247303 0.493368 0.493154 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Na",
"U",
"Br"
],
"chemical_system": "Br-Cs-Na-U",
"density": 4.1868665020895595,
"density_atomic": 0.025057202132338616,
"volume": 1596.347420942753,
"volume_molar": 24.033572176950575,
"formula_full": "Cs8 Na4 U4 Br24",
"formula_reduced": "Cs2NaUBr6",
"formula_anonymous": "ABC2D6",
"energy": -173.65805609,
"energy_per_atom": -4.34145140225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.84205609000003,
"band_gap": 0.1882000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.047724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.702000Z",
"spacegroup": 205
},
{
"id": "mp-631322",
"created_at": "2022-09-04T14:46:22.858575Z",
"structure_string": "K1 Sn1 Os1\n1.0\n0.000000 3.352378 3.352378\n3.352378 0.000000 3.352378\n3.352378 3.352378 0.000000\nK Sn Os\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Os\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"Sn",
"Os"
],
"chemical_system": "K-Os-Sn",
"density": 7.6698557251555215,
"density_atomic": 0.039813679243123824,
"volume": 75.35098632006302,
"volume_molar": 15.125808200808462,
"formula_full": "K1 Sn1 Os1",
"formula_reduced": "KSnOs",
"formula_anonymous": "ABC",
"energy": -13.02429158,
"energy_per_atom": -4.341430526666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.02429158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0267855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.385000Z",
"spacegroup": 216
},
{
"id": "mp-1202535",
"created_at": "2022-09-04T14:45:15.977578Z",
"structure_string": "Ca4 Al32 Ni8\n1.0\n0.000000 0.000000 -3.940744\n0.000000 -14.448178 0.000000\n-12.690494 0.000000 0.000000\nCa Al Ni\n4 32 8\ndirect\n0.000000 0.821590 0.152824 Ca\n0.000000 0.178410 0.847176 Ca\n0.000000 0.678410 0.652824 Ca\n0.000000 0.321590 0.347176 Ca\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.547267 0.158389 Al\n0.000000 0.452733 0.841611 Al\n0.000000 0.952733 0.658389 Al\n0.000000 0.047267 0.341611 Al\n0.000000 0.755091 0.394887 Al\n0.000000 0.244909 0.605113 Al\n0.000000 0.744909 0.894887 Al\n0.000000 0.255091 0.105113 Al\n0.500000 0.677089 0.259896 Al\n0.500000 0.322911 0.740104 Al\n0.500000 0.822911 0.759896 Al\n0.500000 0.177089 0.240104 Al\n0.500000 0.678959 0.047695 Al\n0.500000 0.321041 0.952305 Al\n0.500000 0.821041 0.547695 Al\n0.500000 0.178959 0.452305 Al\n0.500000 0.882591 0.335214 Al\n0.500000 0.117409 0.664786 Al\n0.500000 0.617409 0.835214 Al\n0.500000 0.382591 0.164786 Al\n0.500000 0.991576 0.167633 Al\n0.500000 0.008424 0.832367 Al\n0.500000 0.508424 0.667633 Al\n0.500000 0.491576 0.332367 Al\n0.500000 0.634186 0.470633 Al\n0.500000 0.365814 0.529367 Al\n0.500000 0.865814 0.970633 Al\n0.500000 0.134186 0.029367 Al\n0.000000 0.906122 0.463332 Ni\n0.000000 0.093878 0.536668 Ni\n0.000000 0.593878 0.963332 Ni\n0.000000 0.406122 0.036668 Ni\n0.000000 0.597327 0.344860 Ni\n0.000000 0.402673 0.655140 Ni\n0.000000 0.902673 0.844860 Ni\n0.000000 0.097327 0.155140 Ni\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Ni"
],
"chemical_system": "Al-Ca-Ni",
"density": 3.4317618971126027,
"density_atomic": 0.0608951692572267,
"volume": 722.5532096665997,
"volume_molar": 9.889357125459217,
"formula_full": "Ca4 Al32 Ni8",
"formula_reduced": "Ca(Al4Ni)2",
"formula_anonymous": "AB2C8",
"energy": -191.0147522,
"energy_per_atom": -4.341244368181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.0147522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.147000Z",
"spacegroup": 55
},
{
"id": "mp-674382",
"created_at": "2022-09-04T14:46:38.281959Z",
"structure_string": "Na12 N4 O8\n1.0\n6.510823 0.000000 0.000000\n0.000000 6.510823 0.000000\n0.000000 0.000000 9.313650\nNa N O\n12 4 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.237895 0.762105 0.251871 Na\n0.262105 0.262105 0.248129 Na\n0.737895 0.737895 0.248129 Na\n0.762105 0.237895 0.251871 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.237895 0.762105 0.748129 Na\n0.262105 0.262105 0.751871 Na\n0.737895 0.737895 0.751871 Na\n0.762105 0.237895 0.748129 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.384872 N\n0.000000 0.000000 0.115128 N\n0.000000 0.000000 0.884872 N\n0.500000 0.500000 0.615128 N\n0.113915 0.113915 0.000000 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.250000 O\n0.386085 0.613915 0.500000 O\n0.613915 0.386085 0.500000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.886085 0.886085 0.000000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.9342833333892346,
"density_atomic": 0.06078823731696594,
"volume": 394.8132247174343,
"volume_molar": 9.90675338815792,
"formula_full": "Na12 N4 O8",
"formula_reduced": "Na3NO2",
"formula_anonymous": "AB2C3",
"energy": -104.18881554,
"energy_per_atom": -4.3412006475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.69281554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0454001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.037000Z",
"spacegroup": 136
},
{
"id": "mp-1192672",
"created_at": "2022-09-04T14:42:48.491801Z",
"structure_string": "Ba1 Nb2 Xe5 F22\n1.0\n0.000000 7.066011 7.195161\n6.231503 0.000000 7.195161\n6.231503 7.066011 0.000000\nBa Nb Xe F\n1 2 5 22\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Xe\n0.000000 0.000000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.146312 0.853688 0.146312 F\n0.853688 0.146312 0.853688 F\n0.199430 0.800570 0.572231 F\n0.427769 0.572231 0.800570 F\n0.572231 0.427769 0.199430 F\n0.800570 0.199430 0.427769 F\n0.803375 0.443292 0.556708 F\n0.196625 0.556708 0.443292 F\n0.556708 0.196625 0.803375 F\n0.443292 0.803375 0.196625 F\n0.207102 0.454801 0.792898 F\n0.545199 0.792898 0.454801 F\n0.792898 0.545199 0.207102 F\n0.454801 0.207102 0.545199 F\n0.912499 0.739132 0.893711 F\n0.454658 0.893711 0.739132 F\n0.893711 0.454658 0.912499 F\n0.739132 0.912499 0.454658 F\n0.087501 0.260868 0.106289 F\n0.545342 0.106289 0.260868 F\n0.106289 0.545342 0.087501 F\n0.260868 0.087501 0.545342 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Xe",
"F"
],
"chemical_system": "Ba-F-Nb-Xe",
"density": 3.6625614729813374,
"density_atomic": 0.04734603613364721,
"volume": 633.6327694955655,
"volume_molar": 12.7194190935031,
"formula_full": "Ba1 Nb2 Xe5 F22",
"formula_reduced": "BaNb2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -130.23407445,
"energy_per_atom": -4.341135815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.07007445,
"band_gap": 2.6409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.346000Z",
"spacegroup": 69
},
{
"id": "mp-974525",
"created_at": "2022-09-04T14:45:53.523096Z",
"structure_string": "Re2 Ag6\n1.0\n2.916894 -5.052208 0.000000\n2.916894 5.052208 0.000000\n0.000000 0.000000 4.605892\nRe Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.169366 0.338732 0.250000 Ag\n0.661268 0.830634 0.250000 Ag\n0.169366 0.830634 0.250000 Ag\n0.830634 0.661268 0.750000 Ag\n0.338732 0.169366 0.750000 Ag\n0.830634 0.169366 0.750000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"Ag"
],
"chemical_system": "Ag-Re",
"density": 12.472203570830557,
"density_atomic": 0.058931076120568804,
"volume": 135.7518057812582,
"volume_molar": 10.218956035486485,
"formula_full": "Re2 Ag6",
"formula_reduced": "ReAg3",
"formula_anonymous": "AB3",
"energy": -34.72893188,
"energy_per_atom": -4.341116485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.72893188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3807295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.397000Z",
"spacegroup": 194
},
{
"id": "mp-30214",
"created_at": "2022-09-04T14:39:48.961027Z",
"structure_string": "Sb4 I4 F40\n1.0\n-4.193111 4.225290 10.673230\n4.193111 -4.225290 10.673230\n4.193111 4.225290 -10.673230\nSb I F\n4 4 40\ndirect\n0.663998 0.413998 0.250000 Sb\n0.836002 0.086002 0.750000 Sb\n0.336002 0.586002 0.750000 Sb\n0.163998 0.913998 0.250000 Sb\n0.600473 0.850473 0.750000 I\n0.899527 0.649527 0.250000 I\n0.399527 0.149527 0.250000 I\n0.100473 0.350473 0.750000 I\n0.610100 0.128574 0.568628 F\n0.889900 0.458528 0.518474 F\n0.440054 0.371426 0.981526 F\n0.059946 0.041472 0.931372 F\n0.389900 0.871426 0.431372 F\n0.110100 0.541472 0.481526 F\n0.559946 0.628574 0.018474 F\n0.940054 0.958528 0.068628 F\n0.163390 0.173914 0.746618 F\n0.336610 0.083228 0.010523 F\n0.572704 0.326086 0.489477 F\n0.927296 0.416772 0.753382 F\n0.836610 0.826086 0.253382 F\n0.663390 0.916772 0.989477 F\n0.427296 0.673914 0.510523 F\n0.072704 0.583228 0.246618 F\n0.922431 0.174492 0.441975 F\n0.577569 0.019544 0.252061 F\n0.267483 0.325508 0.247939 F\n0.232517 0.480456 0.058025 F\n0.077569 0.825508 0.558025 F\n0.422431 0.980456 0.747939 F\n0.732517 0.674492 0.752061 F\n0.767483 0.519544 0.941975 F\n0.253020 0.003020 0.250000 F\n0.246980 0.496980 0.750000 F\n0.746980 0.996980 0.750000 F\n0.753020 0.503020 0.250000 F\n0.075148 0.825148 0.250000 F\n0.424852 0.674852 0.750000 F\n0.924852 0.174852 0.750000 F\n0.575148 0.325148 0.250000 F\n0.207556 0.141716 0.520036 F\n0.292444 0.812480 0.934159 F\n0.378320 0.358284 0.565841 F\n0.121680 0.687520 0.979964 F\n0.792444 0.858284 0.479964 F\n0.707556 0.187520 0.065841 F\n0.621680 0.641716 0.434159 F\n0.878320 0.312480 0.020036 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sb",
"I",
"F"
],
"chemical_system": "F-I-Sb",
"density": 3.851917694174583,
"density_atomic": 0.06345889372243733,
"volume": 756.3951588873745,
"volume_molar": 9.48982941042153,
"formula_full": "Sb4 I4 F40",
"formula_reduced": "SbIF10",
"formula_anonymous": "ABC10",
"energy": -208.37305952,
"energy_per_atom": -4.341105406666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.89305952,
"band_gap": 4.0684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.073000Z",
"spacegroup": 73
}
]
}