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_gap_direct&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10236",
"results": [
{
"id": "mp-1222998",
"created_at": "2022-09-04T14:39:33.854460Z",
"structure_string": "Li2 Nb2 W2 O13\n1.0\n-3.702714 3.735372 5.312389\n3.702714 -3.735372 5.312389\n3.702714 3.735372 -5.312389\nLi Nb W O\n2 2 2 13\ndirect\n0.439213 0.169996 0.730783 Li\n0.439213 0.708430 0.269217 Li\n0.876297 0.134778 0.741519 Nb\n0.393259 0.134778 0.258481 Nb\n0.883824 0.637949 0.754125 W\n0.883824 0.129699 0.245875 W\n0.571680 0.435603 0.510014 O\n0.925588 0.435603 0.863923 O\n0.929389 0.429389 0.500000 O\n0.925588 0.061665 0.489986 O\n0.571680 0.061665 0.136077 O\n0.544075 0.044075 0.500000 O\n0.183194 0.801824 0.999281 O\n0.802543 0.801824 0.618630 O\n0.820413 0.820413 0.000000 O\n0.802543 0.183913 0.000719 O\n0.183194 0.183913 0.381370 O\n0.182953 0.182953 0.000000 O\n0.391531 0.391531 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Nb",
"W",
"O"
],
"chemical_system": "Li-Nb-O-W",
"density": 4.3807906653652715,
"density_atomic": 0.06464719913842769,
"volume": 293.9029107713653,
"volume_molar": 9.315393149678327,
"formula_full": "Li2 Nb2 W2 O13",
"formula_reduced": "Li2Nb2W2O13",
"formula_anonymous": "A2B2C2D13",
"energy": -158.41277602,
"energy_per_atom": -8.337514527368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.60577602,
"band_gap": 0.3811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9749323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.959000Z",
"spacegroup": 44
},
{
"id": "mp-1046172",
"created_at": "2022-09-04T14:39:33.854673Z",
"structure_string": "Ca8 Ta8 Mn4 O32\n1.0\n5.488701 -0.019705 -0.092203\n-0.143149 5.896109 8.271663\n0.020428 -12.276936 3.772125\nCa Ta Mn O\n8 8 4 32\ndirect\n0.755085 0.579984 0.559862 Ca\n0.755167 0.580068 0.059889 Ca\n0.743799 0.420090 0.269725 Ca\n0.743745 0.419961 0.769651 Ca\n0.243745 0.420657 0.441059 Ca\n0.243780 0.420718 0.941023 Ca\n0.255021 0.580483 0.731128 Ca\n0.255080 0.580556 0.231183 Ca\n0.750487 0.228171 0.484115 Ta\n0.750468 0.228117 0.984064 Ta\n0.748426 0.772336 0.870323 Ta\n0.748454 0.772392 0.370273 Ta\n0.248364 0.772494 0.516702 Ta\n0.248414 0.772603 0.016788 Ta\n0.250470 0.228411 0.130524 Ta\n0.250349 0.228270 0.630524 Ta\n0.749679 0.000460 0.179077 Mn\n0.249467 0.000499 0.821477 Mn\n0.749192 0.999583 0.679130 Mn\n0.250040 0.000159 0.321102 Mn\n0.081346 0.144696 0.476195 O\n0.081243 0.144696 0.976273 O\n0.417529 0.855875 0.904063 O\n0.417565 0.855835 0.403985 O\n0.917476 0.855973 0.524614 O\n0.917587 0.856066 0.024650 O\n0.581436 0.144933 0.096906 O\n0.581288 0.144823 0.596801 O\n0.590707 0.117714 0.355694 O\n0.590436 0.117729 0.855865 O\n0.908273 0.882757 0.797132 O\n0.908553 0.882760 0.297118 O\n0.408076 0.882954 0.645097 O\n0.408367 0.883073 0.145121 O\n0.090574 0.117892 0.203707 O\n0.090182 0.117844 0.703632 O\n0.490323 0.365124 0.558682 O\n0.490224 0.365125 0.058701 O\n0.008632 0.635518 0.376607 O\n0.008663 0.635537 0.876633 O\n0.990308 0.365236 0.624264 O\n0.990356 0.365275 0.124316 O\n0.508579 0.635596 0.442204 O\n0.508644 0.635651 0.942235 O\n0.342847 0.372323 0.265079 O\n0.342753 0.372258 0.765035 O\n0.155804 0.628618 0.579300 O\n0.155890 0.628647 0.079339 O\n0.656020 0.628363 0.735860 O\n0.656049 0.628353 0.235831 O\n0.843034 0.372141 0.421592 O\n0.843038 0.372172 0.921611 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ta",
"density": 6.111158862222164,
"density_atomic": 0.0765505350869399,
"volume": 679.2898304491616,
"volume_molar": 7.866882645771897,
"formula_full": "Ca8 Ta8 Mn4 O32",
"formula_reduced": "Ca2Ta2MnO8",
"formula_anonymous": "AB2C2D8",
"energy": -472.0980686200001,
"energy_per_atom": -9.078809011923079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.44206862,
"band_gap": 3.2913,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.738000Z",
"spacegroup": 15
},
{
"id": "mp-1041588",
"created_at": "2022-09-04T14:39:33.860015Z",
"structure_string": "Y2 W6 F30\n1.0\n10.639656 0.000000 0.000000\n0.000000 6.122644 0.000000\n0.000000 2.220303 9.844208\nY W F\n2 6 30\ndirect\n0.750000 0.456418 0.749157 Y\n0.250000 0.543582 0.250843 Y\n0.500000 0.000000 0.500000 W\n0.551864 0.018366 0.157894 W\n0.448136 0.981634 0.842106 W\n0.000000 0.000000 0.500000 W\n0.948136 0.018366 0.157894 W\n0.051864 0.981634 0.842106 W\n0.750000 0.699049 0.575517 F\n0.750000 0.964412 0.170263 F\n0.750000 0.666044 0.873364 F\n0.250000 0.300951 0.424483 F\n0.250000 0.333956 0.126636 F\n0.250000 0.035588 0.829737 F\n0.397468 0.134966 0.635532 F\n0.458870 0.176592 0.298159 F\n0.411033 0.121570 0.011016 F\n0.602532 0.865034 0.364468 F\n0.588967 0.878430 0.988984 F\n0.541130 0.823408 0.701841 F\n0.120740 0.760416 0.500437 F\n0.078820 0.759822 0.211396 F\n0.113757 0.684900 0.924119 F\n0.879260 0.239584 0.499563 F\n0.886243 0.315100 0.075881 F\n0.921180 0.240178 0.788604 F\n0.620740 0.239584 0.499563 F\n0.613757 0.315100 0.075881 F\n0.578820 0.240178 0.788604 F\n0.379260 0.760416 0.500437 F\n0.421180 0.759822 0.211396 F\n0.386243 0.684900 0.924119 F\n0.102532 0.134966 0.635532 F\n0.041130 0.176592 0.298159 F\n0.088967 0.121570 0.011016 F\n0.897468 0.865034 0.364468 F\n0.911033 0.878430 0.988984 F\n0.958870 0.823408 0.701841 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"W",
"F"
],
"chemical_system": "F-W-Y",
"density": 4.792499792977559,
"density_atomic": 0.059256530588567544,
"volume": 641.2795285610495,
"volume_molar": 10.162830493423895,
"formula_full": "Y2 W6 F30",
"formula_reduced": "Y(WF5)3",
"formula_anonymous": "AB3C15",
"energy": -258.8528784,
"energy_per_atom": -6.811917852631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.3648784,
"band_gap": 3.4277,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.694000Z",
"spacegroup": 11
},
{
"id": "mp-560478",
"created_at": "2022-09-04T14:39:33.863809Z",
"structure_string": "Ba2 Y4 Si6 O20\n1.0\n12.357968 0.000000 0.000000\n0.000000 5.474045 0.000000\n0.000000 1.953505 6.654710\nBa Y Si O\n2 4 6 20\ndirect\n0.750000 0.762780 0.984840 Ba\n0.250000 0.237220 0.015160 Ba\n0.598652 0.158828 0.315426 Y\n0.901348 0.158828 0.315426 Y\n0.098652 0.841172 0.684574 Y\n0.401348 0.841172 0.684574 Y\n0.061720 0.695656 0.214202 Si\n0.250000 0.418642 0.488229 Si\n0.750000 0.581358 0.511771 Si\n0.438280 0.695656 0.214202 Si\n0.561720 0.304344 0.785798 Si\n0.938280 0.304344 0.785798 Si\n0.449744 0.897457 0.351711 O\n0.143400 0.454051 0.338514 O\n0.856600 0.545949 0.661486 O\n0.356600 0.454051 0.338514 O\n0.377580 0.836035 0.003472 O\n0.877580 0.163965 0.996528 O\n0.053652 0.434821 0.808057 O\n0.949744 0.102543 0.648289 O\n0.550256 0.102543 0.648289 O\n0.250000 0.626956 0.616540 O\n0.122420 0.836035 0.003472 O\n0.553652 0.565179 0.191943 O\n0.250000 0.124973 0.632926 O\n0.643400 0.545949 0.661486 O\n0.750000 0.875027 0.367074 O\n0.946348 0.565179 0.191943 O\n0.750000 0.373044 0.383460 O\n0.446348 0.434821 0.808057 O\n0.622420 0.163965 0.996528 O\n0.050256 0.897457 0.351711 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Y",
"density": 4.126754242057518,
"density_atomic": 0.07108294528728341,
"volume": 450.178307478274,
"volume_molar": 8.47199104603977,
"formula_full": "Ba2 Y4 Si6 O20",
"formula_reduced": "BaY2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -276.21337684,
"energy_per_atom": -8.63166802625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.47337684,
"band_gap": 4.8161000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.369000Z",
"spacegroup": 11
},
{
"id": "mp-581276",
"created_at": "2022-09-04T14:39:33.879354Z",
"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.752373 0.000000 0.000000\n0.000000 7.752373 0.000000\n0.000000 0.000000 6.391903\nCu Te Cl O\n4 4 4 10\ndirect\n0.455573 0.732123 0.844729 Cu\n0.544427 0.267877 0.844729 Cu\n0.732123 0.544427 0.155271 Cu\n0.267877 0.455573 0.155271 Cu\n0.646874 0.173470 0.361591 Te\n0.173470 0.353126 0.638409 Te\n0.826530 0.646874 0.638409 Te\n0.353126 0.826530 0.361591 Te\n0.775077 0.096671 0.804565 Cl\n0.224923 0.903329 0.804565 Cl\n0.903329 0.775077 0.195435 Cl\n0.096671 0.224923 0.195435 Cl\n0.500000 0.000000 0.222437 O\n0.331837 0.413907 0.860928 O\n0.532226 0.769888 0.555999 O\n0.769888 0.467774 0.444001 O\n0.467774 0.230112 0.555999 O\n0.413907 0.668163 0.139072 O\n0.000000 0.500000 0.777563 O\n0.230112 0.532226 0.444001 O\n0.668163 0.586093 0.860928 O\n0.586093 0.331837 0.139072 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Te",
"density": 4.609625728435173,
"density_atomic": 0.05726947270109826,
"volume": 384.14881371132486,
"volume_molar": 10.515446495257347,
"formula_full": "Cu4 Te4 Cl4 O10",
"formula_reduced": "Cu2Te2Cl2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -112.86435782,
"energy_per_atom": -5.130198082727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.53835782,
"band_gap": 0.0748999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.605000Z",
"spacegroup": 81
},
{
"id": "mp-1069658",
"created_at": "2022-09-04T14:39:34.017311Z",
"structure_string": "Eu1 Ge3 Rh1\n1.0\n-2.224158 2.224158 5.086474\n2.224158 -2.224158 5.086474\n2.224158 2.224158 -5.086474\nEu Ge Rh\n1 3 1\ndirect\n0.000558 0.000558 0.000000 Eu\n0.245487 0.745487 0.500000 Ge\n0.745487 0.245487 0.500000 Ge\n0.585871 0.585871 0.000000 Ge\n0.348397 0.348397 0.000000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Ge",
"Rh"
],
"chemical_system": "Eu-Ge-Rh",
"density": 7.800255514606865,
"density_atomic": 0.04967774949439663,
"volume": 100.64868177178542,
"volume_molar": 12.122410578762763,
"formula_full": "Eu1 Ge3 Rh1",
"formula_reduced": "EuGe3Rh",
"formula_anonymous": "ABC3",
"energy": -34.67735126,
"energy_per_atom": -6.935470252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.67735126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.800259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.920000Z",
"spacegroup": 107
},
{
"id": "mp-759940",
"created_at": "2022-09-04T14:39:33.966618Z",
"structure_string": "Li10 V8 O24 F2\n1.0\n10.144244 0.000000 0.000000\n0.000000 4.693090 0.000000\n0.000000 4.606101 10.018057\nLi V O F\n10 8 24 2\ndirect\n0.156132 0.300294 0.137327 Li\n0.500000 0.000000 0.500000 Li\n0.138081 0.621048 0.840847 Li\n0.656132 0.699706 0.362673 Li\n0.638081 0.378952 0.659153 Li\n0.000000 0.000000 0.000000 Li\n0.361919 0.621048 0.340847 Li\n0.343868 0.300294 0.637327 Li\n0.861919 0.378952 0.159153 Li\n0.843868 0.699706 0.862673 Li\n0.158136 0.965974 0.480137 V\n0.485431 0.612565 0.838590 V\n0.658136 0.034026 0.019863 V\n0.014569 0.612565 0.338590 V\n0.985431 0.387435 0.661410 V\n0.341864 0.965974 0.980137 V\n0.514569 0.387435 0.161410 V\n0.841864 0.034026 0.519863 V\n0.478229 0.088203 0.307163 O\n0.697166 0.888476 0.495809 O\n0.690077 0.225258 0.127019 O\n0.960292 0.789458 0.461588 O\n0.893042 0.660157 0.698321 O\n0.649232 0.392443 0.859423 O\n0.460292 0.210542 0.038412 O\n0.190077 0.774742 0.372981 O\n0.149232 0.607557 0.640577 O\n0.393042 0.339843 0.801679 O\n0.978229 0.911797 0.192837 O\n0.197166 0.111524 0.004191 O\n0.802834 0.888476 0.995809 O\n0.021771 0.088203 0.807163 O\n0.606958 0.660157 0.198321 O\n0.850768 0.392443 0.359423 O\n0.809923 0.225258 0.627019 O\n0.539708 0.789458 0.961588 O\n0.350768 0.607557 0.140577 O\n0.106958 0.339843 0.301679 O\n0.039708 0.210542 0.538412 O\n0.309923 0.774742 0.872981 O\n0.302834 0.111524 0.504191 O\n0.521771 0.911797 0.692837 O\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.12975398790004,
"density_atomic": 0.09225514770671449,
"volume": 476.93815568838556,
"volume_molar": 6.527701607659665,
"formula_full": "Li10 V8 O24 F2",
"formula_reduced": "Li5V4O12F",
"formula_anonymous": "AB4C5D12",
"energy": -321.82405651,
"energy_per_atom": -7.3141831024999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.81205651,
"band_gap": 2.2269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.040000Z",
"spacegroup": 14
},
{
"id": "mp-1520000",
"created_at": "2022-09-04T14:39:34.051506Z",
"structure_string": "Eu2 Ti1 Sb1 O6\n1.0\n0.000000 -4.066076 -4.066076\n4.066076 0.000000 -4.066076\n4.066076 -4.066076 -0.000000\nEu Ti Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 -0.000000 Sb\n0.742904 0.257096 0.257096 O\n0.257096 0.742904 0.742904 O\n0.742904 0.257096 0.742904 O\n0.257096 0.742904 0.257096 O\n0.742904 0.742904 0.257096 O\n0.257096 0.257096 0.742904 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Ti",
"Sb",
"O"
],
"chemical_system": "Eu-O-Sb-Ti",
"density": 7.034375537834391,
"density_atomic": 0.07437783431342422,
"volume": 134.44865788724815,
"volume_molar": 8.096687427900926,
"formula_full": "Eu2 Ti1 Sb1 O6",
"formula_reduced": "Eu2TiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -90.91008616,
"energy_per_atom": -9.091008616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.78808616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8477195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.125000Z",
"spacegroup": 225
},
{
"id": "mp-1185839",
"created_at": "2022-09-04T14:39:34.054455Z",
"structure_string": "Mg1 Ag5\n1.0\n5.041146 -2.549286 0.000000\n5.041146 2.549286 0.000000\n3.751983 0.000000 4.223108\nMg Ag\n1 5\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.666932 0.333068 Ag\n0.666932 0.333068 0.000000 Ag\n0.333068 0.000000 0.666932 Ag\n0.833189 0.833189 0.833189 Ag\n0.166811 0.166811 0.166811 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 8.622744279137315,
"density_atomic": 0.05527658828881386,
"volume": 108.54504928290228,
"volume_molar": 10.894559426379578,
"formula_full": "Mg1 Ag5",
"formula_reduced": "MgAg5",
"formula_anonymous": "AB5",
"energy": -16.38583014,
"energy_per_atom": -2.73097169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.38583014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.280000Z",
"spacegroup": 155
},
{
"id": "mp-1207067",
"created_at": "2022-09-04T14:39:34.107608Z",
"structure_string": "S1 N2 F6\n1.0\n2.960129 -5.127094 0.000000\n2.960129 5.127094 0.000000\n0.000000 0.000000 4.810932\nS N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.335336 N\n0.666667 0.333333 0.664664 N\n0.872543 0.127457 0.191492 F\n0.127457 0.872543 0.808508 F\n0.872543 0.745085 0.191492 F\n0.127457 0.254915 0.808508 F\n0.254915 0.127457 0.191492 F\n0.745085 0.872543 0.808508 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"S",
"N",
"F"
],
"chemical_system": "F-N-S",
"density": 1.979378957981102,
"density_atomic": 0.06163130700330096,
"volume": 146.029679356272,
"volume_molar": 9.771236491345958,
"formula_full": "S1 N2 F6",
"formula_reduced": "S(NF3)2",
"formula_anonymous": "AB2C6",
"energy": -36.47018374999999,
"energy_per_atom": -4.052242638888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.69818375,
"band_gap": 3.2434,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9802601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.143000Z",
"spacegroup": 164
},
{
"id": "mp-758648",
"created_at": "2022-09-04T14:39:34.115142Z",
"structure_string": "Li4 Co4 C4 O16\n1.0\n4.111288 -7.259506 0.000000\n4.111288 7.259506 0.000000\n0.000000 0.000000 5.794058\nLi Co C O\n4 4 4 16\ndirect\n0.208143 0.034628 0.499930 Li\n0.034628 0.208143 0.999930 Li\n0.965372 0.791857 0.999930 Li\n0.791857 0.965372 0.499930 Li\n0.695687 0.275912 0.767101 Co\n0.724088 0.304313 0.267101 Co\n0.275912 0.695687 0.267101 Co\n0.304313 0.724088 0.767101 Co\n0.357761 0.154897 0.024985 C\n0.845103 0.642239 0.524985 C\n0.154897 0.357761 0.524985 C\n0.642239 0.845103 0.024985 C\n0.181980 0.079972 0.038153 O\n0.435878 0.177316 0.820541 O\n0.457898 0.207117 0.213689 O\n0.716998 0.162048 0.502090 O\n0.837952 0.283002 0.002090 O\n0.079972 0.181980 0.538153 O\n0.792883 0.542102 0.713689 O\n0.822684 0.564122 0.320541 O\n0.177316 0.435878 0.320541 O\n0.207117 0.457898 0.713689 O\n0.920028 0.818020 0.538153 O\n0.162048 0.716998 0.002090 O\n0.283002 0.837952 0.502090 O\n0.542102 0.792883 0.213689 O\n0.564122 0.822684 0.820541 O\n0.818020 0.920028 0.038153 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.7248343319583705,
"density_atomic": 0.08095808528235433,
"volume": 345.85798197110887,
"volume_molar": 7.438590894284142,
"formula_full": "Li4 Co4 C4 O16",
"formula_reduced": "LiCoCO4",
"formula_anonymous": "ABCD4",
"energy": -199.60258026,
"energy_per_atom": -7.128663580714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.05858026,
"band_gap": 0.4393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.033000Z",
"spacegroup": 37
},
{
"id": "mp-1191495",
"created_at": "2022-09-04T14:39:34.138807Z",
"structure_string": "K4 Cu2 Te2 O14\n1.0\n3.278224 4.638569 0.000000\n-3.278224 4.638569 0.000000\n0.000000 0.455429 11.893132\nK Cu Te O\n4 2 2 14\ndirect\n0.088375 0.528876 0.821991 K\n0.528876 0.088375 0.321991 K\n0.950002 0.491361 0.179400 K\n0.491361 0.950002 0.679400 K\n0.011648 0.994901 0.496683 Cu\n0.994901 0.011648 0.996683 Cu\n0.996567 0.499771 0.498313 Te\n0.499771 0.996567 0.998313 Te\n0.996493 0.225202 0.605180 O\n0.225202 0.996493 0.105180 O\n0.026473 0.760921 0.388288 O\n0.760921 0.026473 0.888288 O\n0.008790 0.239529 0.389514 O\n0.239529 0.008790 0.889514 O\n0.991782 0.761406 0.605375 O\n0.761406 0.991782 0.105375 O\n0.356307 0.349625 0.515692 O\n0.349625 0.356307 0.015692 O\n0.639691 0.650452 0.490195 O\n0.650452 0.639691 0.990195 O\n0.637684 0.413985 0.782609 O\n0.413985 0.637684 0.282609 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-K-O-Te",
"density": 3.5013921339815526,
"density_atomic": 0.06082383500714476,
"volume": 361.70031037036284,
"volume_molar": 9.900955372663695,
"formula_full": "K4 Cu2 Te2 O14",
"formula_reduced": "K2CuTeO7",
"formula_anonymous": "ABC2D7",
"energy": -113.09693061,
"energy_per_atom": -5.140769573181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.47893061,
"band_gap": 0.2357,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9967398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.765000Z",
"spacegroup": 9
}
]
}