HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12155",
"results": [
{
"id": "mp-1018659",
"created_at": "2022-09-04T14:45:29.695670Z",
"structure_string": "Ce2 O4\n1.0\n1.910033 -3.308274 0.000000\n1.910033 3.308274 0.000000\n0.000000 0.000000 5.998132\nCe O\n2 4\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"O"
],
"chemical_system": "Ce-O",
"density": 7.540652935941741,
"density_atomic": 0.0791521822961909,
"volume": 75.80334269935527,
"volume_molar": 7.608306663567263,
"formula_full": "Ce2 O4",
"formula_reduced": "CeO2",
"formula_anonymous": "AB2",
"energy": -52.652122090000006,
"energy_per_atom": -8.775353681666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.90412209,
"band_gap": 0.8878000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.355000Z",
"spacegroup": 194
},
{
"id": "mp-758431",
"created_at": "2022-09-04T14:45:29.644298Z",
"structure_string": "Rb3 Mn16 O32\n1.0\n-5.024357 5.028878 7.409090\n5.027157 -5.029724 4.448138\n5.030102 5.032051 4.447435\nRb Mn O\n3 16 32\ndirect\n0.669505 0.669840 0.000322 Rb\n0.080495 0.080160 0.999678 Rb\n0.375000 0.375000 0.000000 Rb\n0.873684 0.360480 0.183939 Mn\n0.623253 0.110686 0.184444 Mn\n0.988453 0.172607 0.512658 Mn\n0.761547 0.577393 0.487342 Mn\n0.510654 0.327115 0.488026 Mn\n0.261306 0.077719 0.485806 Mn\n0.876316 0.389520 0.816061 Mn\n0.626095 0.140644 0.816381 Mn\n0.123905 0.609356 0.183619 Mn\n0.372925 0.860872 0.184052 Mn\n0.738152 0.922100 0.513579 Mn\n0.239346 0.422885 0.511974 Mn\n0.488694 0.672281 0.514194 Mn\n0.011848 0.827900 0.486421 Mn\n0.377075 0.889128 0.815948 Mn\n0.126747 0.639314 0.815556 Mn\n0.843787 0.208177 0.049520 O\n0.874974 0.166023 0.373835 O\n0.906593 0.529793 0.292834 O\n0.405962 0.032691 0.291002 O\n0.656251 0.282635 0.291743 O\n0.843407 0.220207 0.707166 O\n0.632262 0.583064 0.365308 O\n0.384693 0.335275 0.360127 O\n0.133223 0.082951 0.359028 O\n0.880922 0.831608 0.364255 O\n0.374074 0.082800 0.625447 O\n0.624060 0.333261 0.626444 O\n0.875026 0.583977 0.626166 O\n0.095813 0.455026 0.050425 O\n0.347521 0.707230 0.049926 O\n0.594566 0.960121 0.049495 O\n0.906213 0.541823 0.950480 O\n0.402479 0.042770 0.950074 O\n0.654187 0.294974 0.949575 O\n0.375926 0.667200 0.374553 O\n0.125940 0.416739 0.373556 O\n0.623737 0.916795 0.377037 O\n0.365307 0.414725 0.639873 O\n0.117738 0.166936 0.634692 O\n0.616777 0.667049 0.640972 O\n0.869078 0.918392 0.635745 O\n0.155740 0.781580 0.290554 O\n0.594260 0.968420 0.709446 O\n0.093749 0.467365 0.708257 O\n0.344038 0.717309 0.708998 O\n0.126263 0.833205 0.622963 O\n0.155434 0.789879 0.950505 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 4.5606804113058566,
"density_atomic": 0.08502634755740271,
"volume": 599.8140748733097,
"volume_molar": 7.082676056306373,
"formula_full": "Rb3 Mn16 O32",
"formula_reduced": "Rb3Mn16O32",
"formula_anonymous": "A3B16C32",
"energy": -405.90302054,
"energy_per_atom": -7.9588827556862745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.23102054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.0033569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.273000Z",
"spacegroup": 2
},
{
"id": "mp-776223",
"created_at": "2022-09-04T14:45:29.653034Z",
"structure_string": "Li2 Co4 P6 O24\n1.0\n8.391702 0.000000 0.000000\n-4.188557 7.290691 0.000000\n-4.180679 -2.446734 7.556150\nLi Co P O\n2 4 6 24\ndirect\n0.185086 0.263271 0.861696 Li\n0.814914 0.736729 0.138304 Li\n0.714178 0.853405 0.571353 Co\n0.297956 0.663418 0.943373 Co\n0.702044 0.336582 0.056627 Co\n0.285822 0.146595 0.428647 Co\n0.500052 0.537668 0.750710 P\n0.789343 0.251877 0.749906 P\n0.213983 0.964458 0.749366 P\n0.786017 0.035542 0.250634 P\n0.210657 0.748123 0.250094 P\n0.499948 0.462332 0.249290 P\n0.319219 0.463977 0.082855 O\n0.628252 0.833954 0.108209 O\n0.264375 0.776598 0.103479 O\n0.327053 0.505880 0.792064 O\n0.611196 0.737156 0.726934 O\n0.387628 0.377113 0.583377 O\n0.862324 0.118401 0.735887 O\n0.970394 0.464302 0.798200 O\n0.293936 0.832111 0.802464 O\n0.810428 0.011056 0.429047 O\n0.011591 0.120831 0.277133 O\n0.422019 0.807169 0.423513 O\n0.577981 0.192831 0.576487 O\n0.988409 0.879169 0.722867 O\n0.189572 0.988944 0.570953 O\n0.706064 0.167889 0.197536 O\n0.029606 0.535698 0.201800 O\n0.137676 0.881599 0.264113 O\n0.612372 0.622887 0.416623 O\n0.388804 0.262844 0.273066 O\n0.672947 0.494120 0.207936 O\n0.735625 0.223402 0.896521 O\n0.371748 0.166046 0.891791 O\n0.680781 0.536023 0.917145 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.943394716083307,
"density_atomic": 0.07787233280765361,
"volume": 462.2951271913325,
"volume_molar": 7.733350912800854,
"formula_full": "Li2 Co4 P6 O24",
"formula_reduced": "LiCo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -256.49688922,
"energy_per_atom": -7.124913589444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.45688922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.145000Z",
"spacegroup": 2
},
{
"id": "mp-1228923",
"created_at": "2022-09-04T14:45:29.659714Z",
"structure_string": "Al1 Cr2\n1.0\n-1.450336 -1.514979 1.514979\n-1.450336 1.514979 -1.514979\n-1.450336 -4.316064 -4.316064\nAl Cr\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.326135 0.326135 0.347730 Cr\n0.673865 0.673865 0.652270 Cr\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Cr"
],
"chemical_system": "Al-Cr",
"density": 5.73337323553684,
"density_atomic": 0.0790857336020597,
"volume": 37.93351674646245,
"volume_molar": 7.614699245633804,
"formula_full": "Al1 Cr2",
"formula_reduced": "AlCr2",
"formula_anonymous": "AB2",
"energy": -22.99307205,
"energy_per_atom": -7.6643573499999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.99307205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.914000Z",
"spacegroup": 69
},
{
"id": "mp-1112166",
"created_at": "2022-09-04T14:45:29.672193Z",
"structure_string": "Cs2 Rb1 Ru1 F6\n1.0\n0.000000 4.723774 4.723774\n4.723774 0.000000 4.723774\n4.723774 4.723774 0.000000\nCs Rb Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.784787 0.215213 0.215213 F\n0.215213 0.215213 0.784787 F\n0.215213 0.784787 0.784787 F\n0.215213 0.784787 0.215213 F\n0.784787 0.215213 0.784787 F\n0.784787 0.784787 0.215213 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Ru",
"F"
],
"chemical_system": "Cs-F-Rb-Ru",
"density": 4.460960024052785,
"density_atomic": 0.0474354112365687,
"volume": 210.81297156101903,
"volume_molar": 12.695453887743335,
"formula_full": "Cs2 Rb1 Ru1 F6",
"formula_reduced": "Cs2RbRuF6",
"formula_anonymous": "ABC2D6",
"energy": -49.61297316,
"energy_per_atom": -4.9612973160000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.84097316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0028722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.839000Z",
"spacegroup": 225
},
{
"id": "mp-1213246",
"created_at": "2022-09-04T14:45:29.696576Z",
"structure_string": "Eu4 Ni2 Ru2 O12\n1.0\n5.698916 0.000000 0.000000\n0.000000 5.467586 0.000000\n0.000000 5.445211 7.815048\nEu Ni Ru O\n4 2 2 12\ndirect\n0.059583 0.734686 0.751291 Eu\n0.940417 0.265314 0.248709 Eu\n0.559583 0.265314 0.748709 Eu\n0.440417 0.734686 0.251291 Eu\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.472774 0.847002 0.745798 O\n0.527226 0.152998 0.254202 O\n0.972774 0.152998 0.754202 O\n0.027226 0.847002 0.245798 O\n0.791523 0.758053 0.550130 O\n0.208477 0.241947 0.449870 O\n0.291523 0.241947 0.949870 O\n0.708477 0.758053 0.050130 O\n0.304630 0.657946 0.545657 O\n0.695370 0.342054 0.454343 O\n0.804630 0.342054 0.954343 O\n0.195370 0.657946 0.045657 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Ni",
"Ru",
"O"
],
"chemical_system": "Eu-Ni-O-Ru",
"density": 7.633178267893956,
"density_atomic": 0.08213163479946495,
"volume": 243.5115293739446,
"volume_molar": 7.332303532863845,
"formula_full": "Eu4 Ni2 Ru2 O12",
"formula_reduced": "Eu2NiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -177.18002909,
"energy_per_atom": -8.8590014545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.85402908999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.7995626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.789000Z",
"spacegroup": 14
},
{
"id": "mp-1214451",
"created_at": "2022-09-04T14:45:29.687453Z",
"structure_string": "Ca8 Cu10 O20\n1.0\n5.338595 -6.974864 0.000000\n5.338595 6.974864 0.000000\n0.000000 0.000000 6.512448\nCa Cu O\n8 10 20\ndirect\n0.815213 0.684787 0.750000 Ca\n0.184787 0.315213 0.250000 Ca\n0.684787 0.815213 0.250000 Ca\n0.315213 0.184787 0.750000 Ca\n0.560907 0.939093 0.750000 Ca\n0.439093 0.060907 0.250000 Ca\n0.939093 0.560907 0.250000 Ca\n0.060907 0.439093 0.750000 Ca\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.602452 0.397548 0.980206 Cu\n0.397548 0.602452 0.019794 Cu\n0.102452 0.897548 0.519794 Cu\n0.897548 0.102452 0.480206 Cu\n0.702329 0.297671 0.465688 Cu\n0.297671 0.702329 0.534312 Cu\n0.202329 0.797671 0.034312 Cu\n0.797671 0.202329 0.965688 Cu\n0.383772 0.383772 0.000000 O\n0.616228 0.616228 0.000000 O\n0.116228 0.116228 0.500000 O\n0.883772 0.883772 0.500000 O\n0.570219 0.175756 0.944708 O\n0.429781 0.824244 0.055292 O\n0.324244 0.929781 0.555292 O\n0.175756 0.570219 0.055292 O\n0.675756 0.070219 0.444708 O\n0.824244 0.429781 0.944708 O\n0.929781 0.324244 0.444708 O\n0.070219 0.675756 0.555292 O\n0.716856 0.522844 0.467350 O\n0.283144 0.477156 0.532650 O\n0.977156 0.783144 0.032650 O\n0.522844 0.716856 0.532650 O\n0.022844 0.216856 0.967350 O\n0.477156 0.283144 0.467350 O\n0.783144 0.977156 0.967350 O\n0.216856 0.022844 0.032650 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.369052800701358,
"density_atomic": 0.0783513733226618,
"volume": 484.9946897996381,
"volume_molar": 7.686069183752518,
"formula_full": "Ca8 Cu10 O20",
"formula_reduced": "Ca4(CuO2)5",
"formula_anonymous": "A4B5C10",
"energy": -231.04586832,
"energy_per_atom": -6.0801544294736845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.30586832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9173492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.446000Z",
"spacegroup": 64
},
{
"id": "mp-25579",
"created_at": "2022-09-04T14:45:29.687496Z",
"structure_string": "Y1 Mo3 O8\n1.0\n3.146061 5.388985 0.000000\n-3.146061 5.388985 0.000000\n0.000000 0.019233 4.760200\nY Mo O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.357135 0.812647 0.276465 O\n0.659690 0.659690 0.715245 O\n0.187353 0.642865 0.723535 O\n0.173440 0.173440 0.715415 O\n0.812647 0.357135 0.276465 O\n0.340310 0.340310 0.284755 O\n0.826560 0.826560 0.284585 O\n0.642865 0.187353 0.723535 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 5.1924366406974505,
"density_atomic": 0.07434502923577534,
"volume": 161.40958075278445,
"volume_molar": 8.10026012754879,
"formula_full": "Y1 Mo3 O8",
"formula_reduced": "YMo3O8",
"formula_anonymous": "AB3C8",
"energy": -106.7083235,
"energy_per_atom": -8.892360291666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.6063235,
"band_gap": 1.2820999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.884000Z",
"spacegroup": 12
},
{
"id": "mp-1218219",
"created_at": "2022-09-04T14:45:29.689912Z",
"structure_string": "Sr4 Nd4 Co4 Ru4 O24\n1.0\n7.776141 -0.005583 0.000000\n-0.005666 7.843128 0.000000\n0.000000 0.000000 8.032774\nSr Nd Co Ru O\n4 4 4 4 24\ndirect\n0.250000 0.250000 0.249775 Sr\n0.750000 0.750000 0.750225 Sr\n0.250000 0.750000 0.726394 Sr\n0.750000 0.250000 0.273606 Sr\n0.250000 0.750000 0.224009 Nd\n0.750000 0.250000 0.775991 Nd\n0.750000 0.750000 0.254046 Nd\n0.250000 0.250000 0.745954 Nd\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.550786 0.244697 0.538460 O\n0.949214 0.255303 0.538460 O\n0.747351 0.450620 0.019280 O\n0.752649 0.049380 0.019280 O\n0.449214 0.755303 0.461540 O\n0.050786 0.744697 0.461540 O\n0.252649 0.549380 0.980720 O\n0.247351 0.950620 0.980720 O\n0.474745 0.023765 0.258186 O\n0.025255 0.476235 0.258186 O\n0.529711 0.512746 0.756252 O\n0.970289 0.987254 0.756252 O\n0.525255 0.976235 0.741814 O\n0.974745 0.523765 0.741814 O\n0.470289 0.487254 0.243748 O\n0.029711 0.012746 0.243748 O\n0.249664 0.047764 0.533658 O\n0.250336 0.452236 0.533658 O\n0.541726 0.749686 0.038173 O\n0.958274 0.750314 0.038173 O\n0.750336 0.952236 0.466342 O\n0.749664 0.547764 0.466342 O\n0.458274 0.250314 0.961827 O\n0.041726 0.249686 0.961827 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-Nd-O-Ru-Sr",
"density": 6.614346884821508,
"density_atomic": 0.08164718928045137,
"volume": 489.9127618784683,
"volume_molar": 7.375809030381245,
"formula_full": "Sr4 Nd4 Co4 Ru4 O24",
"formula_reduced": "SrNdCoRuO6",
"formula_anonymous": "ABCDE6",
"energy": -303.57388135,
"energy_per_atom": -7.58934703375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.53388135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9990607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.337000Z",
"spacegroup": 13
},
{
"id": "mp-753391",
"created_at": "2022-09-04T14:45:29.696923Z",
"structure_string": "Co6 W2 O16\n1.0\n5.786999 -0.000103 -0.000072\n-2.893589 5.011841 0.000148\n-0.000116 0.000208 9.182491\nCo W O\n6 2 16\ndirect\n0.167438 0.832597 0.212720 Co\n0.167428 0.334918 0.212844 Co\n0.665129 0.832582 0.212761 Co\n0.334871 0.167453 0.712761 Co\n0.832562 0.665159 0.712720 Co\n0.832571 0.167490 0.712844 Co\n0.333351 0.666834 0.492384 W\n0.666650 0.333483 0.992384 W\n0.169918 0.830171 0.595365 O\n0.040573 0.520050 0.339658 O\n0.333309 0.666618 0.113134 O\n0.000002 0.000070 0.308770 O\n0.999998 0.000068 0.808770 O\n0.169767 0.339701 0.595449 O\n0.479787 0.959413 0.339763 O\n0.479530 0.520141 0.339596 O\n0.339700 0.169971 0.095415 O\n0.660300 0.830271 0.595415 O\n0.520213 0.479626 0.839763 O\n0.520470 0.040611 0.839596 O\n0.666691 0.333309 0.613135 O\n0.830082 0.660253 0.095365 O\n0.959427 0.479477 0.839658 O\n0.830233 0.169934 0.095448 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"W",
"O"
],
"chemical_system": "Co-O-W",
"density": 6.093358541013416,
"density_atomic": 0.09011653850508099,
"volume": 266.3218139325982,
"volume_molar": 6.682614379002649,
"formula_full": "Co6 W2 O16",
"formula_reduced": "Co3WO8",
"formula_anonymous": "AB3C8",
"energy": -181.71667285,
"energy_per_atom": -7.571528035416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.02067285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.012000Z",
"spacegroup": 186
},
{
"id": "mp-757281",
"created_at": "2022-09-04T14:45:29.704487Z",
"structure_string": "Li5 V3 Co2 O10\n1.0\n5.094263 0.122162 0.017731\n-1.106582 5.109233 -0.091065\n-1.699184 -2.645957 7.268663\nLi V Co O\n5 3 2 10\ndirect\n0.193835 0.925807 0.421728 Li\n0.381580 0.284342 0.773868 Li\n0.500000 0.500000 0.500000 Li\n0.618420 0.715658 0.226132 Li\n0.806165 0.074193 0.578272 Li\n0.000000 0.500000 0.000000 V\n0.683565 0.891532 0.881823 V\n0.316435 0.108468 0.118177 V\n0.088316 0.677296 0.680477 Co\n0.911684 0.322704 0.319523 Co\n0.050510 0.101008 0.871910 O\n0.346566 0.731545 0.958374 O\n0.145073 0.303939 0.550354 O\n0.247450 0.471807 0.223006 O\n0.481273 0.905672 0.671857 O\n0.518727 0.094328 0.328143 O\n0.752550 0.528192 0.776994 O\n0.854927 0.696061 0.449646 O\n0.653434 0.268455 0.041626 O\n0.949490 0.898992 0.128090 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.085269093705145,
"density_atomic": 0.1057266866423418,
"volume": 189.166998750818,
"volume_molar": 5.6959514681208505,
"formula_full": "Li5 V3 Co2 O10",
"formula_reduced": "Li5V3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -143.56749839,
"energy_per_atom": -7.1783749194999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.32149839,
"band_gap": 1.0024000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.252000Z",
"spacegroup": 2
},
{
"id": "mp-1044717",
"created_at": "2022-09-04T14:45:29.705049Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n5.529659 -3.082348 0.000000\n5.529659 3.082348 0.000000\n3.811493 0.000000 5.054752\nCa Cu O\n2 4 8\ndirect\n0.020743 0.020743 0.020743 Ca\n0.623410 0.623410 0.623410 Ca\n0.237544 0.237544 0.237544 Cu\n0.630864 0.120806 0.630864 Cu\n0.630864 0.630864 0.120806 Cu\n0.120806 0.630864 0.630864 Cu\n0.824679 0.363488 0.363488 O\n0.363488 0.363488 0.824679 O\n0.363488 0.824679 0.363488 O\n0.356261 0.356261 0.356261 O\n0.877875 0.877875 0.877875 O\n0.874255 0.451459 0.874255 O\n0.874255 0.874255 0.451459 O\n0.451459 0.874255 0.874255 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.455497344246396,
"density_atomic": 0.08124902676885207,
"volume": 172.30975627350028,
"volume_molar": 7.41195433285937,
"formula_full": "Ca2 Cu4 O8",
"formula_reduced": "Ca(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -80.40011408,
"energy_per_atom": -5.742865291428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.90411408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.479000Z",
"spacegroup": 160
}
]
}