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=formation_energy_per_atom&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12132",
"results": [
{
"id": "mp-1176549",
"created_at": "2022-09-04T14:39:26.081099Z",
"structure_string": "Li2 V6 O12\n1.0\n2.384152 -1.548975 -4.078523\n-2.541554 7.398309 -4.257584\n3.170848 1.583304 4.205395\nLi V O\n2 6 12\ndirect\n0.430884 0.143479 0.849592 Li\n0.930974 0.643503 0.849648 Li\n0.705916 0.906769 0.403017 V\n0.997783 0.002206 0.002613 V\n0.245098 0.742131 0.493697 V\n0.205801 0.406761 0.402969 V\n0.497775 0.502122 0.002542 V\n0.745085 0.242110 0.493686 V\n0.441382 0.361255 0.222530 O\n0.941423 0.861247 0.222583 O\n0.448295 0.042322 0.222251 O\n0.948318 0.542338 0.222191 O\n0.913039 0.203220 0.221129 O\n0.413175 0.703203 0.221273 O\n0.531872 0.307861 0.696365 O\n0.031954 0.807904 0.696454 O\n0.059361 0.433833 0.693124 O\n0.559415 0.933856 0.693224 O\n0.977421 0.107351 0.697123 O\n0.477432 0.607329 0.697196 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.109464980895689,
"density_atomic": 0.09676099752072868,
"volume": 206.69485136007913,
"volume_molar": 6.22372744628837,
"formula_full": "Li2 V6 O12",
"formula_reduced": "LiV3O6",
"formula_anonymous": "AB3C6",
"energy": -167.36972339,
"energy_per_atom": -8.368486169499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.92572339,
"band_gap": 1.1511,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.788000Z",
"spacegroup": 1
},
{
"id": "mp-1097374",
"created_at": "2022-09-04T14:39:27.521561Z",
"structure_string": "La2 In1 Ga1\n1.0\n-5.808876 6.479900 9.180947\n5.808876 -6.479900 9.180947\n5.808876 6.479900 -9.180947\nLa In Ga\n2 1 1\ndirect\n0.000000 0.238372 0.238372 La\n0.000000 0.761628 0.761628 La\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"In",
"Ga"
],
"chemical_system": "Ga-In-La",
"density": 0.5554102630162123,
"density_atomic": 0.002893690710663509,
"volume": 1382.3177388169518,
"volume_molar": 208.112799955015,
"formula_full": "La2 In1 Ga1",
"formula_reduced": "La2InGa",
"formula_anonymous": "ABC2",
"energy": -8.34810277,
"energy_per_atom": -2.0870256925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.34810277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7307695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.634000Z",
"spacegroup": 71
},
{
"id": "mp-972600",
"created_at": "2022-09-04T14:39:26.060749Z",
"structure_string": "U2 Cd2 Pb4 O12\n1.0\n6.145522 0.000000 0.000000\n0.000000 5.960959 0.000000\n0.000000 5.871440 8.584335\nU Cd Pb O\n2 2 4 12\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.041341 0.757301 0.246903 Pb\n0.541341 0.242699 0.253097 Pb\n0.958659 0.242699 0.753097 Pb\n0.458659 0.757301 0.746903 Pb\n0.214647 0.275997 0.551271 O\n0.714647 0.724003 0.948729 O\n0.785353 0.724003 0.448729 O\n0.285353 0.275997 0.051271 O\n0.322207 0.836273 0.456662 O\n0.822207 0.163727 0.043338 O\n0.677793 0.163727 0.543338 O\n0.177793 0.836273 0.956662 O\n0.469957 0.636048 0.262575 O\n0.969957 0.363952 0.237425 O\n0.530043 0.363952 0.737425 O\n0.030043 0.636048 0.762575 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"U",
"Cd",
"Pb",
"O"
],
"chemical_system": "Cd-O-Pb-U",
"density": 9.091134864533048,
"density_atomic": 0.06359872742970302,
"volume": 314.4717010588995,
"volume_molar": 9.468964244066669,
"formula_full": "U2 Cd2 Pb4 O12",
"formula_reduced": "UCd(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -145.58302083,
"energy_per_atom": -7.2791510415000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.33902083,
"band_gap": 1.4201000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.668000Z",
"spacegroup": 14
},
{
"id": "mp-23891",
"created_at": "2022-09-04T14:39:26.072535Z",
"structure_string": "Na2 H2 O2\n1.0\n1.715912 -5.778878 0.000000\n1.715912 5.778878 0.000000\n0.000000 0.000000 3.419557\nNa H O\n2 2 2\ndirect\n0.337125 0.662875 0.250000 Na\n0.662875 0.337125 0.750000 Na\n0.051211 0.948789 0.250000 H\n0.948789 0.051211 0.750000 H\n0.864632 0.135368 0.750000 O\n0.135368 0.864632 0.250000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"H",
"O"
],
"chemical_system": "H-Na-O",
"density": 1.958706287001338,
"density_atomic": 0.08847343108713274,
"volume": 67.81696975322367,
"volume_molar": 6.806722296176258,
"formula_full": "Na2 H2 O2",
"formula_reduced": "NaHO",
"formula_anonymous": "ABC",
"energy": -28.63235106,
"energy_per_atom": -4.77205851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.25835106,
"band_gap": 2.802,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.710000Z",
"spacegroup": 63
},
{
"id": "mp-1520935",
"created_at": "2022-09-04T14:39:26.075160Z",
"structure_string": "Ba1 Tb1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.238306 -4.238306\n4.238306 -0.000000 -4.238306\n4.238306 -4.238306 -0.000000\nBa Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Sb\n0.763509 0.236491 0.236491 O\n0.236491 0.763509 0.763509 O\n0.763509 0.236491 0.763509 O\n0.236491 0.763509 0.236491 O\n0.763509 0.763509 0.236491 O\n0.236491 0.236491 0.763509 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb-Tb",
"density": 7.262708845554674,
"density_atomic": 0.06567394083608066,
"volume": 152.26739666741747,
"volume_molar": 9.169756958899429,
"formula_full": "Ba1 Tb1 Eu1 Sb1 O6",
"formula_reduced": "BaTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.94288968,
"energy_per_atom": -8.094288967999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.82088968,
"band_gap": 0.4475000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.591000Z",
"spacegroup": 216
},
{
"id": "mp-1175310",
"created_at": "2022-09-04T14:39:26.078317Z",
"structure_string": "Li14 Mn10 O24\n1.0\n3.075750 0.029235 4.959253\n1.695890 14.567513 0.645377\n-5.959643 -0.167505 0.280978\nLi Mn O\n14 10 24\ndirect\n0.332979 0.166727 0.249485 Li\n0.333684 0.166597 0.750110 Li\n0.833296 0.666667 0.499898 Li\n0.833335 0.666688 0.000187 Li\n0.833318 0.166596 0.749983 Li\n0.833298 0.166737 0.249966 Li\n0.157549 0.325945 0.478844 Li\n0.157179 0.325822 0.978432 Li\n0.509168 0.007408 0.521097 Li\n0.509452 0.007504 0.021387 Li\n0.006705 0.501213 0.252669 Li\n0.007509 0.500999 0.753237 Li\n0.660036 0.832163 0.747568 Li\n0.659190 0.832323 0.246723 Li\n0.333426 0.666699 0.499849 Mn\n0.333346 0.666671 0.000358 Mn\n0.993458 0.007477 0.513175 Mn\n0.993445 0.007430 0.013179 Mn\n0.673238 0.325824 0.486913 Mn\n0.673199 0.325913 0.986832 Mn\n0.495334 0.497184 0.732626 Mn\n0.495306 0.496755 0.232897 Mn\n0.171569 0.836187 0.267512 Mn\n0.171045 0.836552 0.767002 Mn\n0.145479 0.073700 0.360323 O\n0.145775 0.073637 0.860410 O\n0.521154 0.259661 0.639641 O\n0.520762 0.259693 0.139425 O\n0.978077 0.256732 0.611650 O\n0.978140 0.256785 0.111989 O\n0.688580 0.076572 0.388150 O\n0.688474 0.076541 0.887920 O\n0.800658 0.407346 0.828790 O\n0.800262 0.407535 0.328864 O\n0.866319 0.925807 0.671081 O\n0.866079 0.925924 0.171185 O\n0.648065 0.583245 0.624897 O\n0.647706 0.582837 0.123777 O\n0.018623 0.750077 0.375079 O\n0.018987 0.750505 0.876505 O\n0.487177 0.751791 0.390133 O\n0.486428 0.751845 0.890330 O\n0.179928 0.581454 0.109795 O\n0.179906 0.581607 0.609949 O\n0.312378 0.917536 0.644291 O\n0.312113 0.917703 0.145060 O\n0.354241 0.415791 0.355732 O\n0.354625 0.415596 0.855094 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8721785443972623,
"density_atomic": 0.10861320761022278,
"volume": 441.93520342623776,
"volume_molar": 5.544575003816746,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.73882552000003,
"energy_per_atom": -7.057058865000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.57082552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8978949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.918000Z",
"spacegroup": 2
},
{
"id": "mp-1100631",
"created_at": "2022-09-04T14:39:26.092563Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.553044 -0.000000 -1.318403\n1.900997 39.384484 0.550074\n-0.075051 0.087963 2.985809\nLi Mn Co O\n9 2 5 16\ndirect\n0.250299 0.062516 0.563114 Li\n0.743952 0.189314 0.677217 Li\n0.251225 0.312285 0.814736 Li\n0.739841 0.438838 0.918519 Li\n0.258691 0.561899 0.079281 Li\n0.750539 0.687484 0.188562 Li\n0.251902 0.811381 0.315185 Li\n0.754923 0.936207 0.446053 Li\n0.000825 0.499772 0.501422 Li\n0.001826 0.999375 0.003027 Mn\n0.498219 0.125397 0.121835 Mn\n0.999307 0.250682 0.249297 Co\n0.498750 0.374062 0.371563 Co\n0.498985 0.626141 0.624111 Co\n0.000488 0.750234 0.751210 Co\n0.500253 0.874259 0.874766 Co\n0.602013 0.028786 0.232812 O\n0.100754 0.154336 0.355844 O\n0.632951 0.279334 0.545237 O\n0.119606 0.399877 0.639089 O\n0.623792 0.532280 0.779864 O\n0.126518 0.654963 0.907998 O\n0.607583 0.778150 0.993316 O\n0.132574 0.902517 0.167665 O\n0.897875 0.095802 0.891551 O\n0.365727 0.221871 0.953325 O\n0.884933 0.346714 0.116579 O\n0.376998 0.466970 0.220966 O\n0.869803 0.599070 0.338675 O\n0.389698 0.723039 0.502434 O\n0.867238 0.846358 0.580834 O\n0.401913 0.970087 0.773914 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.056219149638881,
"density_atomic": 0.10811429348779794,
"volume": 295.9830653993184,
"volume_molar": 5.570161507534315,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.81500814,
"energy_per_atom": -6.400469004375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.29700814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.4814268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.672000Z",
"spacegroup": 8
},
{
"id": "mp-36216",
"created_at": "2022-09-04T14:39:26.096950Z",
"structure_string": "Ag4 S2\n1.0\n2.409435 -3.484429 0.000000\n2.409435 3.484429 0.000000\n0.000000 0.000000 7.577337\nAg S\n4 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.879892 0.120108 0.250000 Ag\n0.120108 0.879892 0.750000 Ag\n0.279710 0.720290 0.250000 S\n0.720290 0.279710 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 6.468289004213283,
"density_atomic": 0.04715826489260424,
"volume": 127.23114418361418,
"volume_molar": 12.770064322159664,
"formula_full": "Ag4 S2",
"formula_reduced": "Ag2S",
"formula_anonymous": "AB2",
"energy": -20.8947524,
"energy_per_atom": -3.4824587333333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.8887524,
"band_gap": 1.2959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.182000Z",
"spacegroup": 63
},
{
"id": "mp-1014005",
"created_at": "2022-09-04T14:39:26.102757Z",
"structure_string": "Mn2 Si1 Rh1\n1.0\n0.000000 2.997343 2.997343\n2.997343 0.000000 2.997343\n2.997343 2.997343 0.000000\nMn Si Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Rh"
],
"chemical_system": "Mn-Rh-Si",
"density": 7.426552152078045,
"density_atomic": 0.07427123802882409,
"volume": 53.85664903616702,
"volume_molar": 8.108308033942905,
"formula_full": "Mn2 Si1 Rh1",
"formula_reduced": "Mn2SiRh",
"formula_anonymous": "ABC2",
"energy": -31.57013284,
"energy_per_atom": -7.89253321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.57013284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2410637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.059000Z",
"spacegroup": 225
},
{
"id": "mp-1041949",
"created_at": "2022-09-04T14:39:26.111771Z",
"structure_string": "Ca2 V4 O8\n1.0\n-3.131487 3.151552 4.434399\n3.131487 -3.151552 4.434399\n3.131487 3.151552 -4.434399\nCa V O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.885025 0.135025 0.750000 V\n0.114975 0.864975 0.250000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.737446 0.727594 0.009852 O\n0.241093 0.725015 0.983922 O\n0.217743 0.727594 0.490148 O\n0.241093 0.257171 0.516078 O\n0.758907 0.742829 0.483922 O\n0.758907 0.274985 0.016078 O\n0.782257 0.272406 0.509852 O\n0.262554 0.272406 0.990148 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.9074117199254195,
"density_atomic": 0.07997572509697319,
"volume": 175.0531174681385,
"volume_molar": 7.529960813356751,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -115.50757117,
"energy_per_atom": -8.250540797857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.21157117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.834000Z",
"spacegroup": 74
},
{
"id": "mp-1211126",
"created_at": "2022-09-04T14:39:26.241711Z",
"structure_string": "Li2 Sc2 W4 O16\n1.0\n5.804166 4.833067 0.000000\n-5.804166 4.833067 0.000000\n0.000000 0.115322 5.073400\nLi Sc W O\n2 2 4 16\ndirect\n0.332881 0.667119 0.750000 Li\n0.667119 0.332881 0.250000 Li\n0.831845 0.168155 0.750000 Sc\n0.168155 0.831845 0.250000 Sc\n0.339445 0.166969 0.752654 W\n0.660555 0.833031 0.247346 W\n0.833031 0.660555 0.747346 W\n0.166969 0.339445 0.252654 W\n0.695659 0.061199 0.096698 O\n0.304341 0.938801 0.903302 O\n0.938801 0.304341 0.403302 O\n0.061199 0.695659 0.596698 O\n0.802580 0.916119 0.564924 O\n0.197420 0.083881 0.435076 O\n0.083881 0.197420 0.935076 O\n0.916119 0.802580 0.064924 O\n0.566962 0.187130 0.613196 O\n0.433038 0.812870 0.386804 O\n0.812870 0.433038 0.886804 O\n0.187130 0.566962 0.113196 O\n0.595909 0.698431 0.935441 O\n0.404091 0.301569 0.064559 O\n0.301569 0.404091 0.564559 O\n0.698431 0.595909 0.435441 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Sc",
"W",
"O"
],
"chemical_system": "Li-O-Sc-W",
"density": 6.388937999703104,
"density_atomic": 0.08431784551019157,
"volume": 284.63725389068554,
"volume_molar": 7.142190035289858,
"formula_full": "Li2 Sc2 W4 O16",
"formula_reduced": "LiSc(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -210.57770123,
"energy_per_atom": -8.774070884583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.83370123,
"band_gap": 3.5658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.105000Z",
"spacegroup": 15
},
{
"id": "mp-532358",
"created_at": "2022-09-04T14:39:26.083053Z",
"structure_string": "Ca6 Nb24 O48\n1.0\n7.196444 0.000000 0.000000\n0.000000 10.444217 0.000000\n0.000000 0.000000 13.300919\nCa Nb O\n6 24 48\ndirect\n0.500000 0.000000 0.503209 Ca\n0.000000 0.500000 0.747607 Ca\n0.000000 0.500000 0.015953 Ca\n0.500000 0.000000 0.984047 Ca\n0.000000 0.500000 0.496791 Ca\n0.500000 0.000000 0.252393 Ca\n0.229274 0.219252 0.626583 Nb\n0.229274 0.780748 0.626583 Nb\n0.000000 0.000000 0.726903 Nb\n0.724640 0.280367 0.873785 Nb\n0.275360 0.280367 0.873785 Nb\n0.500000 0.500000 0.973731 Nb\n0.224640 0.219633 0.126215 Nb\n0.224640 0.780367 0.126215 Nb\n0.000000 0.000000 0.222489 Nb\n0.500000 0.500000 0.273097 Nb\n0.270726 0.719252 0.373417 Nb\n0.729274 0.719252 0.373417 Nb\n0.729274 0.280748 0.373417 Nb\n0.270726 0.280748 0.373417 Nb\n0.500000 0.500000 0.470816 Nb\n0.000000 0.000000 0.529184 Nb\n0.770726 0.219252 0.626583 Nb\n0.770726 0.780748 0.626583 Nb\n0.500000 0.500000 0.777511 Nb\n0.275360 0.719633 0.873785 Nb\n0.724640 0.719633 0.873785 Nb\n0.000000 0.000000 0.026269 Nb\n0.775360 0.219633 0.126215 Nb\n0.775360 0.780367 0.126215 Nb\n0.000000 0.670366 0.122531 O\n0.198662 0.869082 0.263439 O\n0.000000 0.668126 0.378940 O\n0.199052 0.868387 0.489549 O\n0.500000 0.168126 0.621060 O\n0.000000 0.666017 0.624473 O\n0.698662 0.369082 0.736561 O\n0.188583 0.139623 0.762593 O\n0.188583 0.860377 0.762593 O\n0.500000 0.170366 0.877469 O\n0.000000 0.657094 0.876814 O\n0.196760 0.134005 0.988086 O\n0.196760 0.865995 0.988086 O\n0.303240 0.365995 0.011914 O\n0.696760 0.365995 0.011914 O\n0.500000 0.157094 0.123186 O\n0.311417 0.639623 0.237407 O\n0.688583 0.639623 0.237407 O\n0.311417 0.360377 0.237407 O\n0.688583 0.360377 0.237407 O\n0.801338 0.869082 0.263439 O\n0.198662 0.130918 0.263439 O\n0.500000 0.833983 0.375527 O\n0.500000 0.166017 0.375527 O\n0.800948 0.868387 0.489549 O\n0.199052 0.131613 0.489549 O\n0.300948 0.631613 0.510451 O\n0.699052 0.631613 0.510451 O\n0.300948 0.368387 0.510451 O\n0.699052 0.368387 0.510451 O\n0.500000 0.831874 0.621060 O\n0.301338 0.630918 0.736561 O\n0.698662 0.630918 0.736561 O\n0.811417 0.139623 0.762593 O\n0.301338 0.369082 0.736561 O\n0.811417 0.860377 0.762593 O\n0.000000 0.342906 0.876814 O\n0.500000 0.829634 0.877469 O\n0.803240 0.134005 0.988086 O\n0.803240 0.865995 0.988086 O\n0.303240 0.634005 0.011914 O\n0.696760 0.634005 0.011914 O\n0.000000 0.329634 0.122531 O\n0.500000 0.842906 0.123186 O\n0.801338 0.130918 0.263439 O\n0.000000 0.331874 0.378940 O\n0.800948 0.131613 0.489549 O\n0.000000 0.333983 0.624473 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 5.378686728755433,
"density_atomic": 0.07802236620908373,
"volume": 999.7133359295489,
"volume_molar": 7.718480036688344,
"formula_full": "Ca6 Nb24 O48",
"formula_reduced": "CaNb4O8",
"formula_anonymous": "AB4C8",
"energy": -723.3538503000001,
"energy_per_atom": -9.273767311538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.3778503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.292000Z",
"spacegroup": 59
}
]
}