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=-nelements&page=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1727",
"results": [
{
"id": "mp-1177408",
"created_at": "2022-09-04T14:46:12.724136Z",
"structure_string": "Li4 Fe5 Sb1 O12\n1.0\n4.506165 2.593709 0.000000\n-4.506165 2.593709 0.000000\n0.000000 0.772995 10.390616\nLi Fe Sb O\n4 5 1 12\ndirect\n0.473477 0.135509 0.713901 Li\n0.864491 0.526523 0.286099 Li\n0.135509 0.473477 0.713901 Li\n0.526523 0.864491 0.286099 Li\n0.836836 0.163164 0.500000 Fe\n0.665423 0.334577 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.334577 0.665423 0.000000 Fe\n0.163164 0.836836 0.500000 Fe\n0.000000 0.000000 0.000000 Sb\n0.645156 0.985221 0.096845 O\n0.014779 0.354844 0.903155 O\n0.527290 0.181584 0.391807 O\n0.818416 0.472710 0.608193 O\n0.163476 0.163476 0.607682 O\n0.327489 0.327489 0.093407 O\n0.672511 0.672511 0.906593 O\n0.836524 0.836524 0.392318 O\n0.181584 0.527290 0.391807 O\n0.472710 0.818416 0.608193 O\n0.985221 0.645156 0.096845 O\n0.354844 0.014779 0.903155 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.243854237121941,
"density_atomic": 0.09057806755940394,
"volume": 242.8844045008104,
"volume_molar": 6.648563965057535,
"formula_full": "Li4 Fe5 Sb1 O12",
"formula_reduced": "Li4Fe5SbO12",
"formula_anonymous": "AB4C5D12",
"energy": -154.01707431,
"energy_per_atom": -7.000776105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.49307431,
"band_gap": 0.4936000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9909946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.793000Z",
"spacegroup": 12
},
{
"id": "mp-756366",
"created_at": "2022-09-04T14:46:17.894783Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n-2.869573 2.876405 4.235230\n2.869573 -2.876405 4.235230\n2.869573 2.876405 -4.235230\nLi Mn Ni O\n2 2 2 8\ndirect\n0.118921 0.868921 0.250000 Li\n0.881079 0.131079 0.750000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.251664 0.279068 0.527403 O\n0.257707 0.729089 0.528618 O\n0.700471 0.729089 0.971382 O\n0.251664 0.724261 0.972597 O\n0.748336 0.275739 0.027403 O\n0.742293 0.270911 0.471382 O\n0.299529 0.270911 0.028618 O\n0.748336 0.720932 0.472597 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.383651366580903,
"density_atomic": 0.10012066642237442,
"volume": 139.83127060839615,
"volume_molar": 6.0148828160958026,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
"energy": -97.17661259,
"energy_per_atom": -6.941186613571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.26261259,
"band_gap": 0.1909,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.184000Z",
"spacegroup": 74
},
{
"id": "mp-26995",
"created_at": "2022-09-04T14:46:12.732412Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n8.123492 0.000000 0.000000\n0.000000 4.868697 0.000000\n0.000000 2.220864 6.634830\nLi Co P O\n2 2 4 14\ndirect\n0.362187 0.177592 0.330824 Li\n0.862187 0.822408 0.669176 Li\n0.999225 0.216743 0.267865 Co\n0.499225 0.783257 0.732135 Co\n0.787524 0.786159 0.085085 P\n0.681425 0.399330 0.479725 P\n0.287524 0.213841 0.914915 P\n0.181425 0.600670 0.520275 P\n0.154054 0.399605 0.752213 O\n0.848826 0.248887 0.492309 O\n0.178985 0.400597 0.389624 O\n0.198042 0.130284 0.116632 O\n0.038530 0.814964 0.481647 O\n0.330986 0.943999 0.856649 O\n0.538530 0.185036 0.518353 O\n0.830986 0.056001 0.143351 O\n0.654054 0.600395 0.247787 O\n0.678985 0.599403 0.610376 O\n0.698042 0.869716 0.883368 O\n0.440376 0.396574 0.917731 O\n0.348826 0.751113 0.507691 O\n0.940376 0.603426 0.082269 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0351118105053807,
"density_atomic": 0.08383731801791393,
"volume": 262.41297455745365,
"volume_molar": 7.183126681978566,
"formula_full": "Li2 Co2 P4 O14",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -159.93834583,
"energy_per_atom": -7.269924810454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.04434583,
"band_gap": 0.9362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.452000Z",
"spacegroup": 4
},
{
"id": "mp-1367663",
"created_at": "2022-09-04T14:46:12.743928Z",
"structure_string": "Li5 Ni3 Sn2 O10\n1.0\n5.186833 0.000000 0.000000\n-0.989794 5.120148 0.000000\n-1.552734 -2.823686 7.297841\nLi Ni Sn O\n5 3 2 10\ndirect\n0.222045 0.511626 0.393904 Li\n0.416830 0.496304 0.798328 Li\n0.500000 0.000000 0.500000 Li\n0.583170 0.503696 0.201672 Li\n0.777955 0.488374 0.606096 Li\n0.000000 0.500000 0.000000 Ni\n0.701027 0.995000 0.901083 Ni\n0.298973 0.005000 0.098917 Ni\n0.105270 0.010064 0.699017 Sn\n0.894730 0.989936 0.300983 Sn\n0.052470 0.235908 0.855407 O\n0.332033 0.754078 0.948425 O\n0.139944 0.766083 0.546093 O\n0.222644 0.260598 0.224304 O\n0.459789 0.231231 0.664069 O\n0.540211 0.768769 0.335931 O\n0.777356 0.739402 0.775696 O\n0.860056 0.233917 0.453907 O\n0.667967 0.245922 0.051575 O\n0.947530 0.764092 0.144593 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.210936309879988,
"density_atomic": 0.10319313790724112,
"volume": 193.81133673808546,
"volume_molar": 5.835795753602549,
"formula_full": "Li5 Ni3 Sn2 O10",
"formula_reduced": "Li5Ni3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -87.83134554,
"energy_per_atom": -4.391567277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.33834554,
"band_gap": 0.0868000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0037817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.668000Z",
"spacegroup": 2
},
{
"id": "mp-1112630",
"created_at": "2022-09-04T14:46:17.909324Z",
"structure_string": "Cs2 Sc1 Hg1 Br6\n1.0\n0.000000 5.743941 5.743941\n5.743941 0.000000 5.743941\n5.743941 5.743941 0.000000\nCs Sc Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.767407 0.232593 0.232593 Br\n0.232593 0.232593 0.767407 Br\n0.232593 0.767407 0.767407 Br\n0.232593 0.767407 0.232593 Br\n0.767407 0.232593 0.767407 Br\n0.767407 0.767407 0.232593 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg-Sc",
"density": 4.340770047990274,
"density_atomic": 0.026383966895559934,
"volume": 379.0180619762249,
"volume_molar": 22.825001198032304,
"formula_full": "Cs2 Sc1 Hg1 Br6",
"formula_reduced": "Cs2ScHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -35.97528219,
"energy_per_atom": -3.597528219,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.77128219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.542000Z",
"spacegroup": 225
},
{
"id": "mp-26417",
"created_at": "2022-09-04T14:46:10.308485Z",
"structure_string": "Li4 Cr2 P8 O24\n1.0\n7.155246 4.594072 0.000000\n-7.155246 4.594072 0.000000\n0.000000 0.393690 7.450323\nLi Cr P O\n4 2 8 24\ndirect\n0.502512 0.820006 0.312504 Li\n0.497488 0.179994 0.687496 Li\n0.179994 0.497488 0.187496 Li\n0.820006 0.502512 0.812504 Li\n0.128638 0.871362 0.750000 Cr\n0.871362 0.128638 0.250000 Cr\n0.221491 0.562424 0.613212 P\n0.228468 0.071553 0.316535 P\n0.928447 0.771532 0.183465 P\n0.771532 0.928447 0.683465 P\n0.778509 0.437576 0.386788 P\n0.437576 0.778509 0.886788 P\n0.562424 0.221491 0.113212 P\n0.071553 0.228468 0.816535 P\n0.379250 0.915638 0.820250 O\n0.166667 0.113880 0.825232 O\n0.833333 0.886120 0.174768 O\n0.886120 0.833333 0.674768 O\n0.937796 0.674689 0.021942 O\n0.674689 0.937796 0.521942 O\n0.848224 0.642040 0.357878 O\n0.642040 0.848224 0.857878 O\n0.915638 0.379250 0.320250 O\n0.877593 0.122407 0.750000 O\n0.389043 0.705293 0.075128 O\n0.622614 0.377386 0.250000 O\n0.122407 0.877593 0.250000 O\n0.062204 0.325311 0.978058 O\n0.294707 0.610957 0.424872 O\n0.113880 0.166667 0.325232 O\n0.377386 0.622614 0.750000 O\n0.610957 0.294707 0.924872 O\n0.620750 0.084362 0.179750 O\n0.084362 0.620750 0.679750 O\n0.357960 0.151776 0.142122 O\n0.151776 0.357960 0.642122 O\n0.325311 0.062204 0.478058 O\n0.705293 0.389043 0.575128 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5885038635461606,
"density_atomic": 0.07758113564383441,
"volume": 489.80979312359375,
"volume_molar": 7.76237768372832,
"formula_full": "Li4 Cr2 P8 O24",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -288.24622828,
"energy_per_atom": -7.585427060000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.76022828,
"band_gap": 3.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.278000Z",
"spacegroup": 15
},
{
"id": "mp-1227889",
"created_at": "2022-09-04T14:46:18.686169Z",
"structure_string": "Cu4 Bi10 Pb10 S28\n1.0\n0.000000 0.000000 4.056785\n15.007140 0.000000 0.000000\n0.000000 21.271542 0.000000\nCu Bi Pb S\n4 10 10 28\ndirect\n0.250000 0.827751 0.675100 Cu\n0.250000 0.672249 0.175100 Cu\n0.750000 0.172195 0.324296 Cu\n0.750000 0.327805 0.824296 Cu\n0.250000 0.896207 0.972042 Bi\n0.250000 0.603793 0.472042 Bi\n0.750000 0.107680 0.032428 Bi\n0.750000 0.392320 0.532428 Bi\n0.250000 0.534546 0.841229 Bi\n0.250000 0.965454 0.341229 Bi\n0.750000 0.465951 0.157945 Bi\n0.750000 0.034049 0.657945 Bi\n0.750000 0.661728 0.307846 Bi\n0.750000 0.838272 0.807846 Bi\n0.250000 0.864659 0.519313 Pb\n0.250000 0.635341 0.019313 Pb\n0.750000 0.140545 0.478930 Pb\n0.750000 0.359455 0.978930 Pb\n0.250000 0.107539 0.835310 Pb\n0.250000 0.392461 0.335310 Pb\n0.750000 0.894536 0.165017 Pb\n0.750000 0.605464 0.665017 Pb\n0.250000 0.331604 0.692268 Pb\n0.250000 0.168396 0.192268 Pb\n0.250000 0.961632 0.742668 S\n0.250000 0.538368 0.242668 S\n0.750000 0.032227 0.261604 S\n0.750000 0.467773 0.761604 S\n0.250000 0.769644 0.882948 S\n0.250000 0.730356 0.382948 S\n0.750000 0.237543 0.112585 S\n0.750000 0.262457 0.612585 S\n0.250000 0.045678 0.568219 S\n0.250000 0.454322 0.068219 S\n0.750000 0.953275 0.435286 S\n0.750000 0.546725 0.935286 S\n0.250000 0.188802 0.965592 S\n0.250000 0.311198 0.465592 S\n0.750000 0.809200 0.031872 S\n0.750000 0.690800 0.531872 S\n0.250000 0.364094 0.872767 S\n0.250000 0.135906 0.372767 S\n0.750000 0.635799 0.127728 S\n0.750000 0.864201 0.627728 S\n0.250000 0.483178 0.605032 S\n0.250000 0.016822 0.105032 S\n0.750000 0.525713 0.390160 S\n0.750000 0.974287 0.890160 S\n0.250000 0.701175 0.732482 S\n0.250000 0.798825 0.232482 S\n0.750000 0.301215 0.269332 S\n0.750000 0.198785 0.769332 S\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.813590934583563,
"density_atomic": 0.040153595925402435,
"volume": 1295.0272273647888,
"volume_molar": 14.997762021583233,
"formula_full": "Cu4 Bi10 Pb10 S28",
"formula_reduced": "Cu2Bi5Pb5S14",
"formula_anonymous": "A2B5C5D14",
"energy": -240.76879387,
"energy_per_atom": -4.630169112884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.68479387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.411000Z",
"spacegroup": 26
},
{
"id": "mp-1639368",
"created_at": "2022-09-04T14:46:12.764448Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.155832 0.003137 -0.781644\n-1.119088 12.840398 1.278610\n0.318668 0.194088 6.486150\nLi Mn Co O\n14 8 2 24\ndirect\n0.500017 0.083417 0.833145 Li\n0.499984 0.583250 0.833524 Li\n0.254867 0.204019 0.072724 Li\n0.244848 0.702998 0.070956 Li\n0.745133 0.462650 0.593940 Li\n0.755153 0.963670 0.595708 Li\n0.755897 0.128280 0.250867 Li\n0.760750 0.628704 0.252275 Li\n0.755080 0.291184 0.926372 Li\n0.761484 0.792163 0.924262 Li\n0.239252 0.037965 0.414387 Li\n0.244102 0.538388 0.415796 Li\n0.244919 0.375485 0.740292 Li\n0.238519 0.874507 0.742401 Li\n0.999965 0.500203 0.999407 Mn\n0.999908 0.999195 0.001620 Mn\n0.000035 0.166462 0.667260 Mn\n0.000093 0.667469 0.665048 Mn\n0.499464 0.418098 0.164013 Mn\n0.500081 0.918529 0.162335 Mn\n0.500540 0.248569 0.502657 Mn\n0.499918 0.748136 0.504337 Mn\n0.999999 0.833334 0.333333 Co\n0.000000 0.333332 0.333334 Co\n0.895482 0.140624 0.947755 O\n0.894574 0.641057 0.946946 O\n0.105429 0.025608 0.719717 O\n0.104517 0.526042 0.718911 O\n0.387293 0.391830 0.449560 O\n0.353202 0.885942 0.438071 O\n0.612705 0.274837 0.217108 O\n0.646796 0.780724 0.228602 O\n0.894536 0.307608 0.614180 O\n0.891830 0.808278 0.615097 O\n0.895694 0.473464 0.281667 O\n0.891849 0.974926 0.282077 O\n0.104305 0.193202 0.385003 O\n0.108154 0.691743 0.384584 O\n0.105462 0.359055 0.052489 O\n0.108170 0.858391 0.051565 O\n0.345607 0.050747 0.116405 O\n0.346654 0.551727 0.116103 O\n0.346142 0.224857 0.767825 O\n0.346033 0.725190 0.768972 O\n0.653343 0.114938 0.550564 O\n0.654395 0.615919 0.550262 O\n0.653855 0.441808 0.898842 O\n0.653966 0.941477 0.897700 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.996433050250602,
"density_atomic": 0.1112360321479707,
"volume": 431.5148524548992,
"volume_molar": 5.4138399614875725,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.3748243,
"energy_per_atom": -6.92447550625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.2668243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.541000Z",
"spacegroup": 2
},
{
"id": "mp-759755",
"created_at": "2022-09-04T14:46:12.847582Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.802421 0.000000 0.000000\n4.891838 8.500985 0.000000\n0.051287 0.029632 13.847987\nLi V P O\n12 6 16 58\ndirect\n0.236355 0.101983 0.936349 Li\n0.089747 0.229089 0.441023 Li\n0.676620 0.096831 0.443200 Li\n0.662424 0.236806 0.936178 Li\n0.101962 0.662100 0.936873 Li\n0.228913 0.675433 0.441303 Li\n0.898553 0.337276 0.060766 Li\n0.338137 0.763339 0.061182 Li\n0.322480 0.905802 0.561162 Li\n0.903471 0.772447 0.561240 Li\n0.764122 0.898452 0.061314 Li\n0.999239 0.001325 0.997376 Li\n0.567780 0.434764 0.746436 V\n0.435504 0.565246 0.251809 V\n0.998474 0.433315 0.251137 V\n0.000936 0.564214 0.748567 V\n0.433860 0.001277 0.748725 V\n0.566897 0.000290 0.251023 V\n0.228252 0.088009 0.157002 P\n0.087669 0.229681 0.656640 P\n0.683512 0.088798 0.657969 P\n0.334009 0.334444 0.873610 P\n0.332331 0.332817 0.372609 P\n0.684763 0.228669 0.156290 P\n0.769899 0.314980 0.343184 P\n0.088696 0.683974 0.157365 P\n0.912719 0.313481 0.842768 P\n0.230545 0.681251 0.657899 P\n0.315213 0.772281 0.842358 P\n0.665117 0.668755 0.627396 P\n0.667247 0.667338 0.125902 P\n0.318464 0.911967 0.342209 P\n0.911829 0.769293 0.342426 P\n0.773345 0.910327 0.842506 P\n0.242141 0.002152 0.432714 O\n0.254671 0.082463 0.659336 O\n0.001457 0.222858 0.932920 O\n0.081066 0.254872 0.158791 O\n0.380528 0.091867 0.169256 O\n0.324416 0.189632 0.833705 O\n0.523722 0.094870 0.677781 O\n0.779070 0.996298 0.932569 O\n0.664942 0.081112 0.159373 O\n0.186094 0.325316 0.330859 O\n0.097982 0.380542 0.677837 O\n0.486585 0.186638 0.331305 O\n0.336900 0.333974 0.981773 O\n0.331389 0.331878 0.480288 O\n0.488184 0.327467 0.831573 O\n0.091743 0.527867 0.170032 O\n0.188840 0.489124 0.833640 O\n0.660911 0.253229 0.659376 O\n0.795167 0.210363 0.246349 O\n0.759818 0.230800 0.429074 O\n0.774097 0.223213 0.064885 O\n0.527962 0.379999 0.169416 O\n0.325295 0.487379 0.332149 O\n0.747878 0.331613 0.842658 O\n0.377173 0.520347 0.674811 O\n0.080208 0.667222 0.657801 O\n0.001627 0.206216 0.749786 O\n0.003796 0.241646 0.565522 O\n0.001825 0.756110 0.432801 O\n0.915967 0.336921 0.341964 O\n0.618982 0.476549 0.323774 O\n0.255788 0.663567 0.159689 O\n0.665483 0.521420 0.675190 O\n0.470936 0.619196 0.832140 O\n0.222820 0.779104 0.932756 O\n0.242490 0.760098 0.567572 O\n0.206688 0.793408 0.749827 O\n0.334692 0.747237 0.342569 O\n0.811422 0.511446 0.166836 O\n0.908655 0.470187 0.830425 O\n0.512097 0.677326 0.166605 O\n0.668819 0.667374 0.017749 O\n0.663250 0.670013 0.520019 O\n0.511019 0.815766 0.667906 O\n0.901115 0.619800 0.323426 O\n0.813411 0.672967 0.667757 O\n0.336032 0.919217 0.840514 O\n0.207246 0.000056 0.250271 O\n0.223880 0.001577 0.067185 O\n0.479041 0.900856 0.322779 O\n0.677970 0.811550 0.166971 O\n0.620695 0.906981 0.831102 O\n0.919532 0.742941 0.840844 O\n0.002940 0.774616 0.067231 O\n0.000140 0.792643 0.250208 O\n0.746861 0.917293 0.342708 O\n0.757300 0.995843 0.568184 O\n0.794816 0.997337 0.749727 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.608162246414826,
"density_atomic": 0.07972574375055132,
"volume": 1153.9559955420773,
"volume_molar": 7.5535711260873075,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -700.01877491,
"energy_per_atom": -7.608899727282609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.97277491,
"band_gap": 1.2262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6586737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.071000Z",
"spacegroup": 1
},
{
"id": "mp-1209000",
"created_at": "2022-09-04T14:46:13.083449Z",
"structure_string": "Sc4 Cu2 B4 Ir10\n1.0\n9.359774 0.000000 0.000000\n0.000000 9.359774 0.000000\n0.000000 0.000000 3.059410\nSc Cu B Ir\n4 2 4 10\ndirect\n0.675682 0.175682 0.000000 Sc\n0.324318 0.824318 0.000000 Sc\n0.175682 0.324318 0.000000 Sc\n0.824318 0.675682 0.000000 Sc\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.126539 0.626539 0.000000 B\n0.873461 0.373461 0.000000 B\n0.626539 0.873461 0.000000 B\n0.373461 0.126539 0.000000 B\n0.214999 0.070678 0.500000 Ir\n0.785001 0.929322 0.500000 Ir\n0.070678 0.785001 0.500000 Ir\n0.714999 0.429322 0.500000 Ir\n0.929322 0.214999 0.500000 Ir\n0.285001 0.570678 0.500000 Ir\n0.570678 0.714999 0.500000 Ir\n0.429322 0.285001 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sc",
"Cu",
"B",
"Ir"
],
"chemical_system": "B-Cu-Ir-Sc",
"density": 14.078358677283294,
"density_atomic": 0.07462109005908303,
"volume": 268.0207429851872,
"volume_molar": 8.070293204282901,
"formula_full": "Sc4 Cu2 B4 Ir10",
"formula_reduced": "Sc2CuB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -162.51976177,
"energy_per_atom": -8.1259880885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.51976177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.844000Z",
"spacegroup": 127
},
{
"id": "mp-1176234",
"created_at": "2022-09-04T14:46:12.766659Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988276 0.000000 0.000000\n-0.245960 5.012560 0.000000\n-0.658060 -1.422228 19.222657\nLi Mn Co O\n9 2 5 16\ndirect\n0.065660 0.682268 0.123797 Li\n0.689460 0.562217 0.377028 Li\n0.309689 0.450049 0.629674 Li\n0.921417 0.312529 0.868387 Li\n0.558464 0.192602 0.126533 Li\n0.188566 0.063777 0.378245 Li\n0.827677 0.938298 0.629328 Li\n0.435844 0.795912 0.866314 Li\n0.875175 0.624475 0.749326 Li\n0.997214 0.998817 0.998783 Mn\n0.625902 0.875159 0.250384 Mn\n0.252259 0.751002 0.501289 Co\n0.496589 0.499303 0.998417 Co\n0.126271 0.374903 0.250606 Co\n0.751690 0.251478 0.501835 Co\n0.375814 0.125733 0.749643 Co\n0.551542 0.831117 0.056923 O\n0.182828 0.706451 0.308299 O\n0.817792 0.592406 0.559439 O\n0.408221 0.428025 0.805474 O\n0.058136 0.339270 0.056543 O\n0.685166 0.214849 0.308064 O\n0.269870 0.086099 0.556136 O\n0.884309 0.984187 0.804328 O\n0.564763 0.535840 0.192665 O\n0.229503 0.416778 0.444912 O\n0.867649 0.265554 0.695217 O\n0.448736 0.164082 0.942664 O\n0.065131 0.044776 0.191678 O\n0.684721 0.909790 0.443022 O\n0.343388 0.823152 0.694057 O\n0.940551 0.659099 0.940988 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.169601661728279,
"density_atomic": 0.11113638616479456,
"volume": 287.9345019600508,
"volume_molar": 5.418694063949756,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.19720693,
"energy_per_atom": -6.4436627165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.67920693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.282000Z",
"spacegroup": 1
},
{
"id": "mp-1044777",
"created_at": "2022-09-04T14:46:18.758773Z",
"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n5.325752 0.000000 0.000000\n0.000000 5.481073 0.000000\n0.000000 0.000000 7.733488\nPr Zn Fe O\n2 2 4 12\ndirect\n0.011130 0.708614 0.000000 Pr\n0.511130 0.291386 0.500000 Pr\n0.485873 0.221994 0.000000 Zn\n0.985873 0.778006 0.500000 Zn\n0.999980 0.244018 0.750146 Fe\n0.999980 0.244018 0.249854 Fe\n0.499980 0.755982 0.250146 Fe\n0.499980 0.755982 0.749854 Fe\n0.079064 0.210724 0.500000 O\n0.220265 0.971917 0.803067 O\n0.220265 0.971917 0.196933 O\n0.307539 0.445867 0.191328 O\n0.307539 0.445867 0.808672 O\n0.368405 0.726790 0.500000 O\n0.579064 0.789276 0.000000 O\n0.720265 0.028083 0.696933 O\n0.720265 0.028083 0.303067 O\n0.807539 0.554133 0.691328 O\n0.807539 0.554133 0.308672 O\n0.868405 0.273210 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Pr-Zn",
"density": 6.090608613579008,
"density_atomic": 0.08859476372871297,
"volume": 225.74697598655183,
"volume_molar": 6.797400327676776,
"formula_full": "Pr2 Zn2 Fe4 O12",
"formula_reduced": "PrZn(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -146.66144661,
"energy_per_atom": -7.3330723305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.39344661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.576000Z",
"spacegroup": 31
}
]
}