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=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=106",
"results": [
{
"id": "mp-558669",
"created_at": "2022-09-04T14:39:28.548424Z",
"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.241393 -2.477308 0.000000\n16.241393 2.477308 0.000000\n15.863528 0.000000 4.274152\nSr Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.215162 0.215162 0.215162 Al\n0.284838 0.284838 0.284838 Al\n0.784838 0.784838 0.784838 Al\n0.715162 0.715162 0.715162 Al\n0.132573 0.132573 0.132573 B\n0.632573 0.632573 0.632573 B\n0.867427 0.867427 0.867427 B\n0.367427 0.367427 0.367427 B\n0.437447 0.889801 0.074180 O\n0.889801 0.074180 0.437447 O\n0.574180 0.389801 0.937447 O\n0.750000 0.750000 0.750000 O\n0.389801 0.937447 0.574180 O\n0.425820 0.610199 0.062553 O\n0.937447 0.574180 0.389801 O\n0.110199 0.925820 0.562553 O\n0.562553 0.110199 0.925820 O\n0.074180 0.437447 0.889801 O\n0.925820 0.562553 0.110199 O\n0.062553 0.425820 0.610199 O\n0.610199 0.062553 0.425820 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Sr",
"density": 2.657331086935389,
"density_atomic": 0.06977952404715203,
"volume": 343.9404370798303,
"volume_molar": 8.63024052146109,
"formula_full": "Sr2 Al4 B4 O14",
"formula_reduced": "SrAl2B2O7",
"formula_anonymous": "AB2C2D7",
"energy": -192.70113429,
"energy_per_atom": -8.02921392875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.08313429,
"band_gap": 4.6877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.346000Z",
"spacegroup": 167
},
{
"id": "mp-1228099",
"created_at": "2022-09-04T14:39:28.501650Z",
"structure_string": "Ba6 Al6 F30\n1.0\n5.294875 0.000000 0.000000\n0.244997 7.501764 0.000000\n0.401422 2.771113 14.889883\nBa Al F\n6 6 30\ndirect\n0.738921 0.597282 0.128454 Ba\n0.256620 0.401837 0.871079 Ba\n0.241141 0.070989 0.197105 Ba\n0.756175 0.929243 0.802770 Ba\n0.710638 0.754347 0.444365 Ba\n0.289585 0.245726 0.555615 Ba\n0.770505 0.203651 0.358047 Al\n0.229605 0.796510 0.641817 Al\n0.733162 0.154844 0.026812 Al\n0.242287 0.845670 0.973175 Al\n0.253531 0.530881 0.321659 Al\n0.746101 0.469401 0.678353 Al\n0.975815 0.658299 0.281834 F\n0.023754 0.341818 0.718397 F\n0.737337 0.250956 0.908743 F\n0.238301 0.751288 0.091356 F\n0.990482 0.286665 0.049081 F\n0.032598 0.680142 0.945933 F\n0.455867 0.717547 0.278020 F\n0.544292 0.282270 0.721728 F\n0.509476 0.319737 0.056288 F\n0.510987 0.712710 0.949449 F\n0.551082 0.397695 0.372980 F\n0.449101 0.602319 0.626901 F\n0.737865 0.118028 0.476114 F\n0.262221 0.881943 0.523821 F\n0.978577 0.012106 0.346570 F\n0.021452 0.987902 0.653306 F\n0.302869 0.429774 0.224620 F\n0.696238 0.570625 0.775521 F\n0.054664 0.333886 0.378805 F\n0.945241 0.666028 0.621239 F\n0.506936 0.069933 0.340006 F\n0.493301 0.930273 0.659931 F\n0.229818 0.595658 0.431550 F\n0.770396 0.404370 0.568467 F\n0.733336 0.011780 0.136953 F\n0.246246 0.988168 0.862896 F\n0.811717 0.292115 0.240332 F\n0.189345 0.707901 0.759223 F\n0.453081 0.023589 0.004157 F\n0.952838 0.977193 0.994927 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"Al",
"F"
],
"chemical_system": "Al-Ba-F",
"density": 4.368108315526785,
"density_atomic": 0.07101316935665185,
"volume": 591.4395932543438,
"volume_molar": 8.480315432416202,
"formula_full": "Ba6 Al6 F30",
"formula_reduced": "BaAlF5",
"formula_anonymous": "ABC5",
"energy": -260.85952591,
"energy_per_atom": -6.210941093095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.99952591,
"band_gap": 7.1265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.657000Z",
"spacegroup": 1
},
{
"id": "mp-16597",
"created_at": "2022-09-04T14:39:28.575929Z",
"structure_string": "K18 Er6 Si12 O42\n1.0\n4.954483 -8.581417 0.000000\n4.954483 8.581417 0.000000\n0.000000 0.000000 14.436153\nK Er Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 K\n0.332102 0.000000 0.091984 K\n0.332102 0.332102 0.591984 K\n0.000000 0.667898 0.591984 K\n0.000000 0.332102 0.091984 K\n0.667898 0.667898 0.091984 K\n0.332102 0.000000 0.408016 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.667898 0.667898 0.408016 K\n0.667898 0.000000 0.908016 K\n0.000000 0.667898 0.908016 K\n0.000000 0.332102 0.408016 K\n0.667898 0.000000 0.591984 K\n0.332102 0.332102 0.908016 K\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.000000 0.000000 0.250000 Er\n0.658075 0.658075 0.857452 Si\n0.341925 0.000000 0.857452 Si\n0.000000 0.341925 0.857452 Si\n0.000000 0.658075 0.357452 Si\n0.341925 0.000000 0.642548 Si\n0.341925 0.341925 0.357452 Si\n0.658075 0.000000 0.357452 Si\n0.341925 0.341925 0.142548 Si\n0.000000 0.658075 0.142548 Si\n0.000000 0.341925 0.642548 Si\n0.658075 0.658075 0.642548 Si\n0.658075 0.000000 0.142548 Si\n0.409394 0.000000 0.750000 O\n0.409394 0.409394 0.250000 O\n0.000000 0.590606 0.250000 O\n0.000000 0.409394 0.750000 O\n0.590606 0.590606 0.750000 O\n0.590606 0.000000 0.250000 O\n0.823204 0.823204 0.851410 O\n0.176796 0.000000 0.851410 O\n0.000000 0.176796 0.851410 O\n0.000000 0.823204 0.351410 O\n0.176796 0.000000 0.648590 O\n0.176796 0.176796 0.351410 O\n0.823204 0.000000 0.351410 O\n0.176796 0.176796 0.148590 O\n0.000000 0.823204 0.148590 O\n0.000000 0.176796 0.648590 O\n0.823204 0.823204 0.648590 O\n0.823204 0.000000 0.148590 O\n0.322002 0.843876 0.908958 O\n0.156124 0.478126 0.908958 O\n0.521874 0.677998 0.908958 O\n0.478126 0.322002 0.408958 O\n0.677998 0.521874 0.591042 O\n0.677998 0.156124 0.408958 O\n0.843876 0.521874 0.408958 O\n0.156124 0.677998 0.091042 O\n0.521874 0.843876 0.091042 O\n0.478126 0.156124 0.591042 O\n0.843876 0.322002 0.591042 O\n0.322002 0.478126 0.091042 O\n0.677998 0.156124 0.091042 O\n0.843876 0.521874 0.091042 O\n0.478126 0.322002 0.091042 O\n0.521874 0.677998 0.591042 O\n0.322002 0.478126 0.408958 O\n0.322002 0.843876 0.591042 O\n0.677998 0.521874 0.908958 O\n0.156124 0.677998 0.408958 O\n0.521874 0.843876 0.408958 O\n0.478126 0.156124 0.908958 O\n0.843876 0.322002 0.908958 O\n0.156124 0.478126 0.591042 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Er",
"Si",
"O"
],
"chemical_system": "Er-K-O-Si",
"density": 3.674446085919095,
"density_atomic": 0.06354125406173755,
"volume": 1227.5489546399908,
"volume_molar": 9.477528967478051,
"formula_full": "K18 Er6 Si12 O42",
"formula_reduced": "K3ErSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -561.41761483,
"energy_per_atom": -7.197661728589744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.56361483,
"band_gap": 3.737200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.279000Z",
"spacegroup": 193
},
{
"id": "mp-773136",
"created_at": "2022-09-04T14:39:09.050800Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.272876154308611,
"density_atomic": 0.0898912542467163,
"volume": 355.98568813126724,
"volume_molar": 6.699362257724852,
"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.53875725,
"energy_per_atom": -6.2668361640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.54675725,
"band_gap": 0.6086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.116000Z",
"spacegroup": 1
},
{
"id": "mp-753323",
"created_at": "2022-09-04T14:39:28.675501Z",
"structure_string": "Li8 Mn4 O2 F14\n1.0\n4.247459 4.362273 -0.102910\n0.030713 0.181237 -8.537443\n-4.284027 4.399275 -0.073196\nLi Mn O F\n8 4 2 14\ndirect\n0.748482 0.749158 0.751067 Li\n0.248572 0.249181 0.251009 Li\n0.994090 0.498812 0.013699 Li\n0.494187 0.998820 0.513709 Li\n0.248809 0.893866 0.001823 Li\n0.748712 0.393928 0.501812 Li\n0.254677 0.612190 0.487369 Li\n0.754529 0.112218 0.987351 Li\n0.249608 0.238849 0.750142 Mn\n0.510616 0.498843 0.010698 Mn\n0.749859 0.739074 0.250172 Mn\n0.010645 0.998795 0.510560 Mn\n0.747768 0.528737 0.240023 O\n0.247723 0.028500 0.740079 O\n0.740319 0.987431 0.729587 F\n0.240233 0.487427 0.229637 F\n0.519277 0.753510 0.488027 F\n0.019100 0.253474 0.988101 F\n0.753866 0.973990 0.258895 F\n0.253722 0.473862 0.758857 F\n0.990632 0.747771 0.500914 F\n0.490472 0.247759 0.000813 F\n0.508456 0.755079 0.994718 F\n0.008360 0.255065 0.494645 F\n0.977472 0.748732 0.009500 F\n0.477282 0.248688 0.509548 F\n0.756245 0.513117 0.763653 F\n0.256288 0.013120 0.263596 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.984652397752035,
"density_atomic": 0.0877917306929794,
"volume": 318.93664447646125,
"volume_molar": 6.859576309140451,
"formula_full": "Li8 Mn4 O2 F14",
"formula_reduced": "Li4Mn2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -169.66896659,
"energy_per_atom": -6.059605949642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.15496659,
"band_gap": 0.9575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.170000Z",
"spacegroup": 1
},
{
"id": "mp-1202250",
"created_at": "2022-09-04T14:39:28.634936Z",
"structure_string": "Cu16 Bi4 Se16 I4\n1.0\n0.000000 -4.141863 0.000000\n-9.756640 0.000000 0.000000\n0.000000 0.000000 -23.184014\nCu Bi Se I\n16 4 16 4\ndirect\n0.750000 0.353121 0.907225 Cu\n0.750000 0.853121 0.592775 Cu\n0.250000 0.646879 0.092775 Cu\n0.250000 0.146879 0.407225 Cu\n0.750000 0.461566 0.469389 Cu\n0.750000 0.961566 0.030611 Cu\n0.250000 0.538434 0.530611 Cu\n0.250000 0.038434 0.969389 Cu\n0.750000 0.357847 0.295139 Cu\n0.750000 0.857847 0.204861 Cu\n0.250000 0.642153 0.704861 Cu\n0.250000 0.142153 0.795139 Cu\n0.750000 0.474520 0.738306 Cu\n0.750000 0.974520 0.761694 Cu\n0.250000 0.525480 0.261694 Cu\n0.250000 0.025480 0.238306 Cu\n0.750000 0.282644 0.124180 Bi\n0.750000 0.782644 0.375820 Bi\n0.250000 0.717356 0.875820 Bi\n0.250000 0.217356 0.624180 Bi\n0.750000 0.037243 0.658895 Se\n0.750000 0.537243 0.841105 Se\n0.250000 0.962757 0.341105 Se\n0.250000 0.462757 0.158895 Se\n0.750000 0.162114 0.230358 Se\n0.750000 0.662114 0.269642 Se\n0.250000 0.837886 0.769642 Se\n0.250000 0.337886 0.730358 Se\n0.750000 0.458167 0.578515 Se\n0.750000 0.958167 0.921485 Se\n0.250000 0.541833 0.421485 Se\n0.250000 0.041833 0.078515 Se\n0.750000 0.143324 0.845535 Se\n0.750000 0.643324 0.654465 Se\n0.250000 0.856676 0.154465 Se\n0.250000 0.356676 0.345535 Se\n0.750000 0.184192 0.476993 I\n0.750000 0.684192 0.023007 I\n0.250000 0.815808 0.523007 I\n0.250000 0.315808 0.976993 I\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-Cu-I-Se",
"density": 6.422571680396027,
"density_atomic": 0.04269483608643856,
"volume": 936.8814514012261,
"volume_molar": 14.105079939428206,
"formula_full": "Cu16 Bi4 Se16 I4",
"formula_reduced": "Cu4BiSe4I",
"formula_anonymous": "ABC4D4",
"energy": -159.28705552000002,
"energy_per_atom": -3.9821763880000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.21905552,
"band_gap": 0.0096999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.972000Z",
"spacegroup": 62
},
{
"id": "mp-680571",
"created_at": "2022-09-04T14:39:28.893063Z",
"structure_string": "Tc4 C20 O20\n1.0\n3.622039 9.026197 0.000000\n-3.622039 9.026197 0.000000\n0.000000 8.799921 11.854283\nTc C O\n4 20 20\ndirect\n0.699831 0.159724 0.222971 Tc\n0.159724 0.699831 0.722971 Tc\n0.840276 0.300169 0.277029 Tc\n0.300169 0.840276 0.777029 Tc\n0.264782 0.043078 0.625567 C\n0.690333 0.371977 0.074872 C\n0.413787 0.377934 0.293325 C\n0.400888 0.924967 0.804198 C\n0.628023 0.309667 0.425128 C\n0.993784 0.958550 0.151191 C\n0.956922 0.735218 0.874433 C\n0.599112 0.075033 0.195802 C\n0.043078 0.264782 0.125567 C\n0.924967 0.400888 0.304198 C\n0.958550 0.993784 0.651191 C\n0.309667 0.628023 0.925128 C\n0.622066 0.586213 0.206675 C\n0.586213 0.622066 0.706675 C\n0.735218 0.956922 0.374433 C\n0.006216 0.041450 0.848809 C\n0.377934 0.413787 0.793325 C\n0.041450 0.006216 0.348809 C\n0.371977 0.690333 0.574872 C\n0.075033 0.599112 0.695802 C\n0.756175 0.838450 0.462043 O\n0.308954 0.509627 0.012414 O\n0.161550 0.243825 0.037957 O\n0.838450 0.756175 0.962043 O\n0.844255 0.161796 0.605396 O\n0.691046 0.490373 0.987586 O\n0.977293 0.464437 0.316330 O\n0.022707 0.535563 0.683670 O\n0.464437 0.977293 0.816330 O\n0.751619 0.493298 0.668467 O\n0.161796 0.844255 0.105396 O\n0.243825 0.161550 0.537957 O\n0.509627 0.308954 0.512414 O\n0.535563 0.022707 0.183670 O\n0.838204 0.155745 0.894604 O\n0.493298 0.751619 0.168467 O\n0.506702 0.248381 0.831533 O\n0.248381 0.506702 0.331533 O\n0.490373 0.691046 0.487586 O\n0.155745 0.838204 0.394604 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tc",
"C",
"O"
],
"chemical_system": "C-O-Tc",
"density": 2.0399286144935442,
"density_atomic": 0.05676615250623278,
"volume": 775.109780342589,
"volume_molar": 10.6086822765358,
"formula_full": "Tc4 C20 O20",
"formula_reduced": "Tc(CO)5",
"formula_anonymous": "AB5C5",
"energy": -370.10307165,
"energy_per_atom": -8.411433446590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.36307165,
"band_gap": 2.7169000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.480000Z",
"spacegroup": 15
},
{
"id": "mp-1214263",
"created_at": "2022-09-04T14:39:09.063060Z",
"structure_string": "Ca12 Ti12 Cr8 O48\n1.0\n-6.311063 6.311063 6.311063\n6.311063 -6.311063 6.311063\n6.311063 6.311063 -6.311063\nCa Ti Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.250000 0.625000 0.375000 Ti\n0.750000 0.375000 0.625000 Ti\n0.750000 0.875000 0.125000 Ti\n0.375000 0.250000 0.625000 Ti\n0.625000 0.750000 0.375000 Ti\n0.250000 0.125000 0.875000 Ti\n0.125000 0.750000 0.875000 Ti\n0.875000 0.250000 0.125000 Ti\n0.625000 0.375000 0.250000 Ti\n0.375000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.125000 0.875000 0.250000 Ti\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.482276 0.381349 0.301011 O\n0.517724 0.618651 0.698989 O\n0.580338 0.181265 0.198989 O\n0.919662 0.118651 0.600927 O\n0.301011 0.482276 0.381349 O\n0.318735 0.919662 0.301011 O\n0.419662 0.818735 0.801011 O\n0.080338 0.881349 0.399073 O\n0.698989 0.517724 0.618651 O\n0.681265 0.080338 0.698989 O\n0.017724 0.318735 0.899073 O\n0.198989 0.580338 0.181265 O\n0.118651 0.017724 0.198989 O\n0.982276 0.681265 0.100927 O\n0.801011 0.419662 0.818735 O\n0.881349 0.982276 0.801011 O\n0.600927 0.919662 0.118651 O\n0.181265 0.482276 0.600927 O\n0.399073 0.080338 0.881349 O\n0.818735 0.517724 0.399073 O\n0.899073 0.017724 0.318735 O\n0.381349 0.580338 0.899073 O\n0.100927 0.982276 0.681265 O\n0.618651 0.419662 0.100927 O\n0.381349 0.301011 0.482276 O\n0.580338 0.899073 0.381349 O\n0.618651 0.698989 0.517724 O\n0.419662 0.100927 0.618651 O\n0.118651 0.600927 0.919662 O\n0.017724 0.198989 0.118651 O\n0.881349 0.399073 0.080338 O\n0.982276 0.801011 0.881349 O\n0.318735 0.899073 0.017724 O\n0.919662 0.301011 0.318735 O\n0.681265 0.100927 0.982276 O\n0.080338 0.698989 0.681265 O\n0.181265 0.198989 0.580338 O\n0.482276 0.600927 0.181265 O\n0.818735 0.801011 0.419662 O\n0.517724 0.399073 0.818735 O\n0.301011 0.318735 0.919662 O\n0.698989 0.681265 0.080338 O\n0.198989 0.118651 0.017724 O\n0.801011 0.881349 0.982276 O\n0.899073 0.381349 0.580338 O\n0.100927 0.618651 0.419662 O\n0.600927 0.181265 0.482276 O\n0.399073 0.818735 0.517724 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Ti",
"density": 3.698196308822688,
"density_atomic": 0.07956506997798955,
"volume": 1005.4663437376572,
"volume_molar": 7.568824814288396,
"formula_full": "Ca12 Ti12 Cr8 O48",
"formula_reduced": "Ca3Ti3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -695.78859469,
"energy_per_atom": -8.697357433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.82059469,
"band_gap": 3.0907,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0706092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.151000Z",
"spacegroup": 230
},
{
"id": "mp-1254277",
"created_at": "2022-09-04T14:39:29.453805Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.886171 0.000000 0.000000\n0.000000 4.935838 0.000000\n0.000000 0.000000 7.438778\nAl Fe O\n4 4 12\ndirect\n0.994272 0.464668 0.250000 Al\n0.494272 0.035332 0.750000 Al\n0.505728 0.964668 0.250000 Al\n0.005728 0.535332 0.750000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.664217 0.828625 0.922375 O\n0.164217 0.671375 0.077625 O\n0.835783 0.328625 0.577625 O\n0.335783 0.171375 0.422375 O\n0.335783 0.171375 0.077625 O\n0.835783 0.328625 0.922375 O\n0.164217 0.671375 0.422375 O\n0.664217 0.828625 0.577625 O\n0.141599 0.892557 0.750000 O\n0.641599 0.607443 0.250000 O\n0.358401 0.392557 0.750000 O\n0.858401 0.107443 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.8435948356114125,
"density_atomic": 0.11148048223404249,
"volume": 179.40360141259467,
"volume_molar": 5.401968702787901,
"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -153.96968041,
"energy_per_atom": -7.6984840205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.70168041,
"band_gap": 1.3295000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9992519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.606000Z",
"spacegroup": 62
},
{
"id": "mp-1102654",
"created_at": "2022-09-04T14:39:09.096738Z",
"structure_string": "Sn1 H5 C1 I3 N2\n1.0\n4.365651 -4.567398 0.000000\n4.365651 4.567398 0.000000\n0.000000 0.000000 6.554927\nSn H C I N\n1 5 1 3 2\ndirect\n0.617903 0.382097 0.500000 Sn\n0.264865 0.735135 0.192304 H\n0.264865 0.735135 0.807696 H\n0.092051 0.907949 0.305973 H\n0.092051 0.907949 0.694027 H\n0.967066 0.032934 0.000000 H\n0.086734 0.913266 0.000000 C\n0.630827 0.871311 0.500000 I\n0.128689 0.369173 0.500000 I\n0.621330 0.378670 0.000000 I\n0.153410 0.846590 0.176835 N\n0.153410 0.846590 0.823165 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 3.458764981730909,
"density_atomic": 0.04590558426437339,
"volume": 261.40610542916045,
"volume_molar": 13.118536353481703,
"formula_full": "Sn1 H5 C1 I3 N2",
"formula_reduced": "SnH5CI3N2",
"formula_anonymous": "ABC2D3E5",
"energy": -57.44867947,
"energy_per_atom": -4.7873899558333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.58967947,
"band_gap": 0.5880000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.022000Z",
"spacegroup": 38
},
{
"id": "mp-1114129",
"created_at": "2022-09-04T14:39:28.910118Z",
"structure_string": "Rb2 Y1 In1 Br6\n1.0\n0.000000 5.962068 5.962068\n5.962068 0.000000 5.962068\n5.962068 5.962068 0.000000\nRb Y In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.765256 0.234744 0.234744 Br\n0.234744 0.234744 0.765256 Br\n0.234744 0.765256 0.765256 Br\n0.234744 0.765256 0.234744 Br\n0.765256 0.234744 0.765256 Br\n0.765256 0.765256 0.234744 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Y",
"In",
"Br"
],
"chemical_system": "Br-In-Rb-Y",
"density": 3.3460207747333834,
"density_atomic": 0.023592786042502253,
"volume": 423.8583769625624,
"volume_molar": 25.525348083736922,
"formula_full": "Rb2 Y1 In1 Br6",
"formula_reduced": "Rb2YInBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.08853493,
"energy_per_atom": -4.008853493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.88453493,
"band_gap": 2.8332,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.483000Z",
"spacegroup": 225
},
{
"id": "mp-761054",
"created_at": "2022-09-04T14:40:15.996109Z",
"structure_string": "Cr8 O2 F22\n1.0\n2.526890 4.712990 0.000000\n-2.526890 4.712990 0.000000\n0.000000 3.841546 16.703942\nCr O F\n8 2 22\ndirect\n0.615201 0.267849 0.691777 Cr\n0.147398 0.739667 0.190316 Cr\n0.732151 0.384799 0.308223 Cr\n0.260333 0.852602 0.809684 Cr\n0.881578 0.495739 0.937073 Cr\n0.371865 0.006619 0.436698 Cr\n0.504261 0.118422 0.062927 Cr\n0.993381 0.628135 0.563302 Cr\n0.471937 0.471339 0.780922 O\n0.528661 0.528063 0.219078 O\n0.774310 0.034205 0.598024 F\n0.561057 0.944050 0.750771 F\n0.194112 0.059096 0.126725 F\n0.687948 0.562847 0.623961 F\n0.969850 0.970267 0.282201 F\n0.285765 0.277013 0.969961 F\n0.965795 0.225690 0.401976 F\n0.475422 0.718570 0.904804 F\n0.281430 0.524578 0.095196 F\n0.217965 0.469190 0.656792 F\n0.055950 0.438943 0.249229 F\n0.940904 0.805888 0.873275 F\n0.779054 0.789759 0.468751 F\n0.029733 0.030150 0.717799 F\n0.722987 0.714235 0.030039 F\n0.530810 0.782035 0.343208 F\n0.735712 0.961065 0.155712 F\n0.038935 0.264288 0.844288 F\n0.305757 0.694243 0.500000 F\n0.810336 0.189664 0.000000 F\n0.437153 0.312052 0.376039 F\n0.210241 0.220946 0.531249 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.614109431426788,
"density_atomic": 0.08043001585308689,
"volume": 397.86141604710184,
"volume_molar": 7.4874295325267815,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.32101988,
"energy_per_atom": -6.91628187125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.79101988,
"band_gap": 0.1927000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9998689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.323000Z",
"spacegroup": 5
}
]
}