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=-id&page=1768",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1766",
"results": [
{
"id": "mp-756784",
"created_at": "2022-09-04T14:43:53.737229Z",
"structure_string": "Li1 Sb1 S2\n1.0\n3.906549 0.000000 0.000000\n0.000000 3.906549 0.000000\n0.000000 0.000000 5.300631\nLi Sb S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 3.9583284397546743,
"density_atomic": 0.04944767396684475,
"volume": 80.89359274375671,
"volume_molar": 12.178815052125438,
"formula_full": "Li1 Sb1 S2",
"formula_reduced": "LiSbS2",
"formula_anonymous": "ABC2",
"energy": -17.80687042,
"energy_per_atom": -4.451717605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.80087042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.416000Z",
"spacegroup": 123
},
{
"id": "mp-756783",
"created_at": "2022-09-04T14:41:58.955340Z",
"structure_string": "P4 H3 W2 O16\n1.0\n5.013801 0.000000 0.000000\n-1.856057 7.256751 0.000000\n-0.082440 -0.140915 8.317033\nP H W O\n4 3 2 16\ndirect\n0.117930 0.259649 0.661143 P\n0.377145 0.227099 0.149299 P\n0.612455 0.765786 0.849704 P\n0.882554 0.743064 0.338783 P\n0.451802 0.499506 0.603807 H\n0.559436 0.493835 0.374301 H\n0.959251 0.985331 0.993152 H\n0.997393 0.496895 0.001713 W\n0.499922 0.001151 0.499766 W\n0.139912 0.819085 0.440716 O\n0.051999 0.313168 0.832788 O\n0.232259 0.392093 0.156209 O\n0.261695 0.440575 0.570998 O\n0.326082 0.673580 0.928381 O\n0.559514 0.812665 0.677043 O\n0.227913 0.063402 0.052260 O\n0.306996 0.126101 0.669921 O\n0.696563 0.878533 0.329646 O\n0.750453 0.934740 0.952313 O\n0.442872 0.191307 0.324701 O\n0.669543 0.324216 0.071052 O\n0.729613 0.562374 0.428276 O\n0.771020 0.610839 0.845454 O\n0.945493 0.685711 0.167791 O\n0.859064 0.181193 0.560879 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"P",
"H",
"W",
"O"
],
"chemical_system": "H-O-P-W",
"density": 4.118828501082305,
"density_atomic": 0.08261563969093827,
"volume": 302.6061420516016,
"volume_molar": 7.2893471291012,
"formula_full": "P4 H3 W2 O16",
"formula_reduced": "P4H3(WO8)2",
"formula_anonymous": "A2B3C4D16",
"energy": -193.62861744,
"energy_per_atom": -7.7451446976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.76061744,
"band_gap": 2.4152,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9997779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.893000Z",
"spacegroup": 1
},
{
"id": "mp-756782",
"created_at": "2022-09-04T14:40:43.779164Z",
"structure_string": "Li3 Fe3 Te1 O8\n1.0\n5.276853 -3.070517 0.000000\n5.276853 3.070517 0.000000\n3.490168 0.000000 5.009190\nLi Fe Te O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Te\n0.738092 0.738092 0.738092 O\n0.227985 0.227985 0.770104 O\n0.770104 0.227985 0.227985 O\n0.261908 0.261908 0.261908 O\n0.227985 0.770104 0.227985 O\n0.772015 0.772015 0.229896 O\n0.229896 0.772015 0.772015 O\n0.772015 0.229896 0.772015 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 4.541531025416643,
"density_atomic": 0.09240750751571668,
"volume": 162.3244734465844,
"volume_molar": 6.516938852588091,
"formula_full": "Li3 Fe3 Te1 O8",
"formula_reduced": "Li3Fe3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -100.85005375,
"energy_per_atom": -6.723336916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.58605375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0004866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.252000Z",
"spacegroup": 166
},
{
"id": "mp-756781",
"created_at": "2022-09-04T14:46:23.457646Z",
"structure_string": "Sr3 Li2 Nb4 O13\n1.0\n-2.026072 2.026072 17.399042\n2.026072 -2.026072 17.399042\n2.026072 2.026072 -17.399042\nSr Li Nb O\n3 2 4 13\ndirect\n0.377054 0.377054 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.622946 0.622946 0.000000 Sr\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.059079 0.059079 0.000000 Nb\n0.179304 0.179304 0.000000 Nb\n0.820696 0.820696 0.000000 Nb\n0.940921 0.940921 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.117102 0.117102 0.000000 O\n0.557915 0.057915 0.500000 O\n0.233852 0.233852 0.000000 O\n0.672696 0.172696 0.500000 O\n0.942085 0.442085 0.500000 O\n0.827304 0.327304 0.500000 O\n0.766148 0.766148 0.000000 O\n0.882898 0.882898 0.000000 O\n0.172696 0.672696 0.500000 O\n0.327304 0.827304 0.500000 O\n0.442085 0.942085 0.500000 O\n0.057915 0.557915 0.500000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.977488344547848,
"density_atomic": 0.07700653878894215,
"volume": 285.69002510679155,
"volume_molar": 7.82029793145924,
"formula_full": "Sr3 Li2 Nb4 O13",
"formula_reduced": "Sr3Li2Nb4O13",
"formula_anonymous": "A2B3C4D13",
"energy": -181.83989236,
"energy_per_atom": -8.265449652727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.90889236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.295000Z",
"spacegroup": 139
},
{
"id": "mp-756780",
"created_at": "2022-09-04T14:41:32.250495Z",
"structure_string": "Ti3 Mn3 Cr2 O16\n1.0\n2.936160 5.073573 0.000000\n-2.936160 5.073573 0.000000\n0.000000 0.028508 8.906889\nTi Mn Cr O\n3 3 2 16\ndirect\n0.831261 0.329644 0.209831 Ti\n0.329644 0.831261 0.209831 Ti\n0.159375 0.159375 0.707475 Ti\n0.828435 0.828435 0.209799 Mn\n0.659572 0.169801 0.710236 Mn\n0.169801 0.659572 0.710236 Mn\n0.671742 0.671742 0.487644 Cr\n0.333872 0.333872 0.985189 Cr\n0.832616 0.339427 0.602212 O\n0.526230 0.526230 0.343929 O\n0.667783 0.667783 0.097981 O\n0.995684 0.995684 0.315201 O\n0.995619 0.995619 0.815726 O\n0.339427 0.832616 0.602212 O\n0.955184 0.529158 0.339822 O\n0.529158 0.955184 0.339822 O\n0.170986 0.170986 0.104900 O\n0.828511 0.828511 0.603960 O\n0.480418 0.050074 0.840977 O\n0.050074 0.480418 0.840977 O\n0.336685 0.336685 0.600456 O\n0.655897 0.171970 0.101243 O\n0.479888 0.479888 0.834833 O\n0.171970 0.655897 0.101243 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O-Ti",
"density": 4.182485075145943,
"density_atomic": 0.09044021260604293,
"volume": 265.3686817891934,
"volume_molar": 6.658698145959047,
"formula_full": "Ti3 Mn3 Cr2 O16",
"formula_reduced": "Ti3Mn3Cr2O16",
"formula_anonymous": "A2B3C3D16",
"energy": -207.34362755,
"energy_per_atom": -8.639317814583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.34962755,
"band_gap": 0.5051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0006451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.793000Z",
"spacegroup": 8
},
{
"id": "mp-756779",
"created_at": "2022-09-04T14:42:27.549451Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.008457 -6.908212 0.000000\n3.008457 6.908212 0.000000\n0.000000 0.000000 6.390592\nFe O F\n8 12 4\ndirect\n0.372919 0.124425 0.750000 Fe\n0.875575 0.627081 0.750000 Fe\n0.613982 0.386018 0.250000 Fe\n0.127613 0.872387 0.250000 Fe\n0.872387 0.127613 0.750000 Fe\n0.386018 0.613982 0.750000 Fe\n0.124425 0.372919 0.250000 Fe\n0.627081 0.875575 0.250000 Fe\n0.534460 0.465540 0.750000 O\n0.375204 0.125895 0.444617 O\n0.874105 0.624796 0.444617 O\n0.375204 0.125895 0.055383 O\n0.125895 0.375204 0.555383 O\n0.624796 0.874105 0.555383 O\n0.874105 0.624796 0.055383 O\n0.210945 0.789055 0.750000 O\n0.465540 0.534460 0.250000 O\n0.789055 0.210945 0.250000 O\n0.125895 0.375204 0.944617 O\n0.624796 0.874105 0.944617 O\n0.021826 0.978174 0.750000 F\n0.724806 0.275194 0.750000 F\n0.978174 0.021826 0.250000 F\n0.275194 0.724806 0.250000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.468075772152182,
"density_atomic": 0.09035052685654753,
"volume": 265.6320979522962,
"volume_molar": 6.665307851011814,
"formula_full": "Fe8 O12 F4",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -161.84469441,
"energy_per_atom": -6.7435289337499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.70469441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1152034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.722000Z",
"spacegroup": 63
},
{
"id": "mp-756778",
"created_at": "2022-09-04T14:43:59.171835Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.514901 0.000000 0.000000\n1.465448 5.351484 0.000000\n2.077541 1.522797 6.595474\nFe O F\n6 10 2\ndirect\n0.663917 0.655003 0.840493 Fe\n0.304943 0.360312 0.666892 Fe\n0.695057 0.639688 0.333108 Fe\n0.336083 0.344997 0.159507 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.011078 0.655744 0.664576 O\n0.906846 0.891257 0.296938 O\n0.224679 0.237235 0.962421 O\n0.562470 0.565245 0.627017 O\n0.775321 0.762765 0.037579 O\n0.437530 0.434755 0.372983 O\n0.093154 0.108743 0.703062 O\n0.988922 0.344256 0.335424 O\n0.311322 0.698458 0.994253 O\n0.688678 0.301542 0.005747 O\n0.374852 0.964619 0.331427 F\n0.625148 0.035381 0.668573 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.547449499281756,
"density_atomic": 0.09247291340088683,
"volume": 194.6515940507545,
"volume_molar": 6.512329436289012,
"formula_full": "Fe6 O10 F2",
"formula_reduced": "Fe3O5F",
"formula_anonymous": "AB3C5",
"energy": -131.65689306000002,
"energy_per_atom": -7.314271836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.32689306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0359683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.933000Z",
"spacegroup": 2
},
{
"id": "mp-756777",
"created_at": "2022-09-04T14:39:27.367144Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n2.621631 4.553923 -0.334698\n-2.652991 4.558904 -0.167362\n-0.321652 -0.558785 10.125956\nLi Cr Bi O\n4 5 1 12\ndirect\n0.217457 0.336655 0.725199 Li\n0.445883 0.336658 0.274806 Li\n0.554104 0.663351 0.725193 Li\n0.782521 0.663353 0.274799 Li\n0.164060 0.672012 0.500007 Cr\n0.666260 0.667488 0.000000 Cr\n0.333741 0.332510 0.000001 Cr\n0.835884 0.328038 0.499962 Cr\n0.500036 0.999962 0.500008 Cr\n0.999996 0.999999 0.000001 Bi\n0.026455 0.636171 0.110400 O\n0.337368 0.636171 0.889604 O\n0.141620 0.344062 0.397369 O\n0.485713 0.655916 0.397404 O\n0.514316 0.344071 0.602610 O\n0.201998 0.999990 0.602960 O\n0.858393 0.655943 0.602624 O\n0.662624 0.363828 0.110400 O\n0.392374 0.000002 0.109250 O\n0.973541 0.363822 0.889603 O\n0.607623 0.999995 0.890753 O\n0.798032 0.000004 0.397049 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Li-O",
"density": 4.71852425912233,
"density_atomic": 0.09076920487306231,
"volume": 242.37295050415239,
"volume_molar": 6.6345637470569025,
"formula_full": "Li4 Cr5 Bi1 O12",
"formula_reduced": "Li4Cr5BiO12",
"formula_anonymous": "AB4C5D12",
"energy": -166.51710429,
"energy_per_atom": -7.568959285909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.27810429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0386376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.368000Z",
"spacegroup": 12
},
{
"id": "mp-756776",
"created_at": "2022-09-04T14:42:02.866181Z",
"structure_string": "Li4 Fe2 P2 H2 O10\n1.0\n5.388815 0.000000 0.000000\n-0.299949 5.518268 0.000000\n-2.520758 -2.448177 6.803077\nLi Fe P H O\n4 2 2 2 10\ndirect\n0.463339 0.125672 0.830787 Li\n0.792668 0.428328 0.805423 Li\n0.207332 0.571672 0.194577 Li\n0.536661 0.874328 0.169213 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.673945 0.376800 0.230538 P\n0.326055 0.623200 0.769462 P\n0.332628 0.075836 0.355151 H\n0.667372 0.924164 0.644849 H\n0.820454 0.061334 0.731317 O\n0.736170 0.217210 0.371321 O\n0.334144 0.337351 0.665950 O\n0.387730 0.254254 0.072915 O\n0.873519 0.355559 0.120946 O\n0.126481 0.644441 0.879054 O\n0.612270 0.745746 0.927085 O\n0.665856 0.662649 0.334050 O\n0.263830 0.782790 0.628679 O\n0.179546 0.938666 0.268683 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.982951550380564,
"density_atomic": 0.09886180744542555,
"volume": 202.30259305182693,
"volume_molar": 6.091473457355499,
"formula_full": "Li4 Fe2 P2 H2 O10",
"formula_reduced": "Li2FePHO5",
"formula_anonymous": "ABCD2E5",
"energy": -136.66721387,
"energy_per_atom": -6.8333606935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.28521387,
"band_gap": 3.8225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.130000Z",
"spacegroup": 2
},
{
"id": "mp-756775",
"created_at": "2022-09-04T14:44:17.697821Z",
"structure_string": "Li8 Cr2 Ga6 O16\n1.0\n5.552411 0.092987 -0.002974\n0.105649 6.514956 5.040985\n-0.112373 -6.496678 5.017833\nLi Cr Ga O\n8 2 6 16\ndirect\n0.080019 0.807814 0.183147 Li\n0.080106 0.307806 0.683204 Li\n0.417956 0.309246 0.186956 Li\n0.418122 0.809275 0.687024 Li\n0.580073 0.930790 0.059535 Li\n0.580020 0.430902 0.559660 Li\n0.917346 0.438016 0.057815 Li\n0.917319 0.938059 0.557851 Li\n0.913736 0.186261 0.304901 Cr\n0.914224 0.686255 0.804758 Cr\n0.090793 0.066886 0.934409 Ga\n0.090845 0.566971 0.434442 Ga\n0.411341 0.558632 0.939110 Ga\n0.411171 0.058549 0.438916 Ga\n0.582688 0.185144 0.814469 Ga\n0.582728 0.685120 0.314536 Ga\n0.084786 0.247966 0.127497 O\n0.084982 0.748064 0.627490 O\n0.087068 0.513497 0.878991 O\n0.086883 0.013534 0.378977 O\n0.412434 0.515976 0.376518 O\n0.412427 0.015990 0.876512 O\n0.426639 0.740581 0.130552 O\n0.426640 0.240514 0.630417 O\n0.570650 0.376439 0.995972 O\n0.570616 0.876466 0.495980 O\n0.581789 0.620096 0.772852 O\n0.581686 0.120004 0.272776 O\n0.906118 0.629820 0.264345 O\n0.906087 0.129801 0.764330 O\n0.936333 0.885892 0.986174 O\n0.936381 0.386037 0.486294 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 3.811793491663406,
"density_atomic": 0.08809333286750322,
"volume": 363.2510992418643,
"volume_molar": 6.836091408935114,
"formula_full": "Li8 Cr2 Ga6 O16",
"formula_reduced": "Li4CrGa3O8",
"formula_anonymous": "AB3C4D8",
"energy": -205.16950663,
"energy_per_atom": -6.4115470821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.17950663,
"band_gap": 1.1265999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.299000Z",
"spacegroup": 1
},
{
"id": "mp-756774",
"created_at": "2022-09-04T14:40:35.203926Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n5.178737 -3.031025 0.000000\n5.178737 3.031025 0.000000\n3.404730 0.000000 4.941077\nLi Mn Fe O\n1 3 2 8\ndirect\n0.876903 0.876903 0.876903 Li\n0.506077 0.506077 0.989080 Mn\n0.989080 0.506077 0.506077 Mn\n0.506077 0.989080 0.506077 Mn\n0.502644 0.502644 0.502644 Fe\n0.121197 0.121197 0.121197 Fe\n0.294157 0.737890 0.737890 O\n0.749014 0.749014 0.749014 O\n0.737890 0.294157 0.737890 O\n0.737890 0.737890 0.294157 O\n0.256375 0.256375 0.719445 O\n0.256375 0.719445 0.256375 O\n0.719445 0.256375 0.256375 O\n0.246875 0.246875 0.246875 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.404442760350049,
"density_atomic": 0.09025329029517724,
"volume": 155.11899847875242,
"volume_molar": 6.672488881351949,
"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -111.79359101,
"energy_per_atom": -7.985256500714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.78159101,
"band_gap": 0.0573999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0002607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.930000Z",
"spacegroup": 160
},
{
"id": "mp-756773",
"created_at": "2022-09-04T14:41:32.595162Z",
"structure_string": "Li2 Co4 O8\n1.0\n5.022659 -2.856752 0.000000\n5.022659 2.856752 0.000000\n3.397815 0.000000 4.673648\nLi Co O\n2 4 8\ndirect\n0.878603 0.878603 0.878603 Li\n0.499977 0.499977 0.499977 Li\n0.501404 0.994330 0.501404 Co\n0.994330 0.501404 0.501404 Co\n0.501404 0.501404 0.994330 Co\n0.121351 0.121351 0.121351 Co\n0.736873 0.736873 0.736873 O\n0.750068 0.750068 0.293416 O\n0.293416 0.750068 0.750068 O\n0.750068 0.293416 0.750068 O\n0.251119 0.709795 0.251119 O\n0.709795 0.251119 0.251119 O\n0.251119 0.251119 0.709795 O\n0.260475 0.260475 0.260475 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.675201479696007,
"density_atomic": 0.10438444969740213,
"volume": 134.1195938723086,
"volume_molar": 5.769193378379113,
"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -92.42779966,
"energy_per_atom": -6.60198569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.37979966,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.581000Z",
"spacegroup": 160
}
]
}