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_stable&page=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=13",
"results": [
{
"id": "mp-757150",
"created_at": "2022-09-04T14:41:59.693487Z",
"structure_string": "Li10 Bi2 S8\n1.0\n3.826752 -6.295612 0.000000\n3.826752 6.295612 0.000000\n0.000000 0.000000 7.793174\nLi Bi S\n10 2 8\ndirect\n0.119346 0.239155 0.304599 Li\n0.239155 0.119346 0.804599 Li\n0.162403 0.420474 0.016845 Li\n0.420474 0.162403 0.516845 Li\n0.858005 0.141995 0.699528 Li\n0.141995 0.858005 0.199528 Li\n0.837597 0.579526 0.516845 Li\n0.579526 0.837597 0.016845 Li\n0.880654 0.760845 0.804599 Li\n0.760845 0.880654 0.304599 Li\n0.668060 0.331940 0.085098 Bi\n0.331940 0.668060 0.585098 Bi\n0.006232 0.500989 0.771784 S\n0.500989 0.006232 0.271784 S\n0.977564 0.022436 0.030843 S\n0.022436 0.977564 0.530843 S\n0.521810 0.478190 0.713774 S\n0.478190 0.521810 0.213774 S\n0.993768 0.499011 0.271784 S\n0.499011 0.993768 0.771784 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.2896193240926648,
"density_atomic": 0.053261985827350436,
"volume": 375.5023341568659,
"volume_molar": 11.306639560006012,
"formula_full": "Li10 Bi2 S8",
"formula_reduced": "Li5BiS4",
"formula_anonymous": "AB4C5",
"energy": -84.29159726,
"energy_per_atom": -4.214579863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.26759726,
"band_gap": 1.5608999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.349000Z",
"spacegroup": 36
},
{
"id": "mp-861500",
"created_at": "2022-09-04T14:41:59.697034Z",
"structure_string": "Pr2 B4 H2 F20\n1.0\n5.932165 0.000000 0.000000\n0.000000 7.140339 0.000000\n0.000000 3.366646 8.196489\nPr B H F\n2 4 2 20\ndirect\n0.750000 0.231835 0.342127 Pr\n0.250000 0.768165 0.657873 Pr\n0.250000 0.252320 0.048864 B\n0.250000 0.581745 0.306084 B\n0.750000 0.418255 0.693916 B\n0.750000 0.747680 0.951136 B\n0.750000 0.929346 0.149730 H\n0.250000 0.070654 0.850270 H\n0.250000 0.075564 0.013178 F\n0.750000 0.575613 0.098255 F\n0.250000 0.664717 0.138992 F\n0.444131 0.253007 0.141912 F\n0.055869 0.253007 0.141912 F\n0.750000 0.935240 0.258402 F\n0.250000 0.729425 0.377607 F\n0.445312 0.454709 0.365827 F\n0.054688 0.454709 0.365827 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.945312 0.545291 0.634173 F\n0.554688 0.545291 0.634173 F\n0.750000 0.270575 0.622393 F\n0.250000 0.064760 0.741598 F\n0.944131 0.746993 0.858088 F\n0.555869 0.746993 0.858088 F\n0.750000 0.335283 0.861008 F\n0.250000 0.424387 0.901745 F\n0.750000 0.924436 0.986822 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"B",
"H",
"F"
],
"chemical_system": "B-F-H-Pr",
"density": 3.3817006467733877,
"density_atomic": 0.08064883859954163,
"volume": 347.1841688760431,
"volume_molar": 7.467114052196937,
"formula_full": "Pr2 B4 H2 F20",
"formula_reduced": "PrB2HF10",
"formula_anonymous": "ABC2D10",
"energy": -174.86477773,
"energy_per_atom": -6.245170633214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.62477773,
"band_gap": 7.7517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.864000Z",
"spacegroup": 11
},
{
"id": "mp-1232232",
"created_at": "2022-09-04T14:41:59.647488Z",
"structure_string": "Tb6 Mg6 S18\n1.0\n6.714025 0.000000 0.000000\n-3.357013 5.814516 0.000000\n0.000000 0.000000 18.055527\nTb Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.346654 Tb\n0.000000 0.000000 0.653347 Tb\n0.666667 0.333333 0.679987 Tb\n0.666667 0.333333 0.986680 Tb\n0.333333 0.666667 0.013321 Tb\n0.333333 0.666667 0.320014 Tb\n0.000000 0.000000 0.153604 Mg\n0.000000 0.000000 0.846396 Mg\n0.666667 0.333333 0.486937 Mg\n0.666667 0.333333 0.179729 Mg\n0.333333 0.666667 0.820271 Mg\n0.333333 0.666667 0.513063 Mg\n0.982703 0.344293 0.579837 S\n0.017297 0.655707 0.420163 S\n0.655707 0.638410 0.579837 S\n0.344293 0.361590 0.420163 S\n0.361590 0.017297 0.579837 S\n0.638410 0.982703 0.420163 S\n0.649370 0.677626 0.913170 S\n0.683964 0.989040 0.753496 S\n0.322374 0.971743 0.913170 S\n0.010960 0.694923 0.753496 S\n0.028257 0.350630 0.913170 S\n0.305077 0.316036 0.753496 S\n0.316036 0.010960 0.246504 S\n0.350630 0.322374 0.086830 S\n0.989040 0.305077 0.246504 S\n0.677626 0.028257 0.086830 S\n0.694923 0.683964 0.246504 S\n0.971743 0.649370 0.086830 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tb",
"density": 3.949657696891258,
"density_atomic": 0.04256126835434991,
"volume": 704.8662119331294,
"volume_molar": 14.149345150764324,
"formula_full": "Tb6 Mg6 S18",
"formula_reduced": "TbMgS3",
"formula_anonymous": "ABC3",
"energy": -160.81526406,
"energy_per_atom": -5.360508802,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.76126406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6009655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.788000Z",
"spacegroup": 148
},
{
"id": "mp-1196467",
"created_at": "2022-09-04T14:41:59.668041Z",
"structure_string": "Rb4 Cu6 P8 O24 F8\n1.0\n9.614148 0.000000 0.000000\n0.000000 7.869671 0.000000\n0.000000 0.881145 9.334593\nRb Cu P O F\n4 6 8 24 8\ndirect\n0.539694 0.381029 0.186497 Rb\n0.039694 0.618971 0.313503 Rb\n0.460306 0.618971 0.813503 Rb\n0.960306 0.381029 0.686497 Rb\n0.645610 0.888356 0.184119 Cu\n0.145610 0.111644 0.315881 Cu\n0.354390 0.111644 0.815881 Cu\n0.854390 0.888356 0.684119 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.688695 0.108451 0.888133 P\n0.188695 0.891549 0.611867 P\n0.311305 0.891549 0.111867 P\n0.811305 0.108451 0.388133 P\n0.814523 0.687712 0.981968 P\n0.314523 0.312288 0.518032 P\n0.185477 0.312288 0.018032 P\n0.685477 0.687712 0.481968 P\n0.659364 0.093735 0.048788 O\n0.159364 0.906265 0.451212 O\n0.340636 0.906265 0.951212 O\n0.840636 0.093735 0.548788 O\n0.666217 0.731496 0.027318 O\n0.166217 0.268504 0.472682 O\n0.333783 0.268504 0.972682 O\n0.833783 0.731496 0.527318 O\n0.168572 0.317867 0.179462 O\n0.668572 0.682133 0.320538 O\n0.831428 0.682133 0.820538 O\n0.331428 0.317867 0.679462 O\n0.663145 0.040503 0.354170 O\n0.163145 0.959497 0.145830 O\n0.336855 0.959497 0.645830 O\n0.836855 0.040503 0.854170 O\n0.429038 0.220748 0.442146 O\n0.929038 0.779252 0.057854 O\n0.570962 0.779252 0.557854 O\n0.070962 0.220748 0.942146 O\n0.420033 0.943938 0.213766 O\n0.920033 0.056062 0.286234 O\n0.579967 0.056062 0.786234 O\n0.079967 0.943938 0.713766 O\n0.702857 0.312791 0.852812 F\n0.202857 0.687209 0.647188 F\n0.297143 0.687209 0.147188 F\n0.797143 0.312791 0.352812 F\n0.835983 0.494162 0.045907 F\n0.335983 0.505838 0.454093 F\n0.164017 0.505838 0.954093 F\n0.664017 0.494162 0.545907 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"P",
"O",
"F"
],
"chemical_system": "Cu-F-O-P-Rb",
"density": 3.5430206253889005,
"density_atomic": 0.07079575823140005,
"volume": 706.2570025250961,
"volume_molar": 8.506358163883608,
"formula_full": "Rb4 Cu6 P8 O24 F8",
"formula_reduced": "Rb2Cu3P4(O3F)4",
"formula_anonymous": "A2B3C4D4E12",
"energy": -324.28941624000004,
"energy_per_atom": -6.485788324800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.10541624,
"band_gap": 0.5267999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9961483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.852000Z",
"spacegroup": 14
},
{
"id": "mp-1183065",
"created_at": "2022-09-04T14:41:59.729222Z",
"structure_string": "Ac1 Ag2 Pb1\n1.0\n0.000000 3.773517 3.773517\n3.773517 0.000000 3.773517\n3.773517 3.773517 0.000000\nAc Ag Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Ag",
"Pb"
],
"chemical_system": "Ac-Ag-Pb",
"density": 10.042712493546029,
"density_atomic": 0.03722125935352745,
"volume": 107.46546649612276,
"volume_molar": 16.17930415196788,
"formula_full": "Ac1 Ag2 Pb1",
"formula_reduced": "AcAg2Pb",
"formula_anonymous": "ABC2",
"energy": -14.68258919,
"energy_per_atom": -3.6706472975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.68258919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.740000Z",
"spacegroup": 225
},
{
"id": "mp-1095230",
"created_at": "2022-09-04T14:41:59.729848Z",
"structure_string": "Ca2 Se2 O8\n1.0\n-2.555355 2.555355 5.974467\n2.555355 -2.555355 5.974467\n2.555355 2.555355 -5.974467\nCa Se O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.306041 0.918797 0.875405 O\n0.043392 0.430635 0.124595 O\n0.180635 0.556041 0.887244 O\n0.668797 0.293392 0.112756 O\n0.443959 0.331203 0.624595 O\n0.706608 0.819365 0.375405 O\n0.569365 0.693959 0.612756 O\n0.081203 0.956608 0.387244 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Se",
"density": 3.895408586688737,
"density_atomic": 0.07689880712230537,
"volume": 156.0492346898742,
"volume_molar": 7.831253806605812,
"formula_full": "Ca2 Se2 O8",
"formula_reduced": "CaSeO4",
"formula_anonymous": "ABC4",
"energy": -75.72275074,
"energy_per_atom": -6.310229228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.22675074,
"band_gap": 3.2683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.538000Z",
"spacegroup": 88
},
{
"id": "mp-556418",
"created_at": "2022-09-04T14:41:59.750335Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.486707 0.000000 0.000000\n-2.656338 7.321229 0.000000\n-2.245868 -1.326021 7.650611\nAl S Cl O\n2 2 6 4\ndirect\n0.702902 0.195533 0.845186 Al\n0.297098 0.804467 0.154814 Al\n0.389557 0.764269 0.778022 S\n0.610443 0.235731 0.221978 S\n0.935710 0.722992 0.091349 Cl\n0.084017 0.797969 0.641246 Cl\n0.064290 0.277008 0.908651 Cl\n0.458195 0.678571 0.346914 Cl\n0.915983 0.202031 0.358754 Cl\n0.541805 0.321429 0.653086 Cl\n0.577474 0.944399 0.775709 O\n0.619621 0.231034 0.036560 O\n0.380379 0.768966 0.963440 O\n0.422526 0.055601 0.224291 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-S",
"density": 1.804394078182705,
"density_atomic": 0.038532185484383794,
"volume": 363.3326224299911,
"volume_molar": 15.628858535523857,
"formula_full": "Al2 S2 Cl6 O4",
"formula_reduced": "AlSCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -72.29483116,
"energy_per_atom": -5.163916511428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.86283116,
"band_gap": 3.9643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.154000Z",
"spacegroup": 2
},
{
"id": "mp-961702",
"created_at": "2022-09-04T14:41:59.751304Z",
"structure_string": "La1 Sb1 Pt1\n1.0\n0.000000 3.472222 3.472222\n3.472222 0.000000 3.472222\n3.472222 3.472222 0.000000\nLa Sb Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.750000 0.750000 Sb\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pt"
],
"chemical_system": "La-Pt-Sb",
"density": 9.039050666384417,
"density_atomic": 0.03583181487970802,
"volume": 83.72447809499417,
"volume_molar": 16.806686404853053,
"formula_full": "La1 Sb1 Pt1",
"formula_reduced": "LaSbPt",
"formula_anonymous": "ABC",
"energy": -17.29464089,
"energy_per_atom": -5.764880296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.10264089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.897000Z",
"spacegroup": 216
},
{
"id": "mp-1275346",
"created_at": "2022-09-04T14:41:59.775258Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n0.020617 -4.113621 3.995033\n6.553390 2.022936 0.000000\n-0.020615 4.113620 3.995032\nLi V O F\n8 4 8 4\ndirect\n0.166669 0.666666 0.833332 Li\n0.666668 0.666665 0.333331 Li\n0.666665 0.666663 0.833335 Li\n0.166669 0.666666 0.333332 Li\n0.996510 0.993578 0.002701 Li\n0.497300 0.993579 0.503489 Li\n0.836034 0.339751 0.163179 Li\n0.336822 0.339752 0.663964 Li\n0.498582 0.004798 0.001403 V\n0.834742 0.328528 0.665258 V\n0.998747 0.004313 0.501258 V\n0.334596 0.329033 0.165417 V\n0.244658 0.985575 0.755240 O\n0.744766 0.985575 0.255347 O\n0.088684 0.347757 0.911434 O\n0.588572 0.347760 0.411320 O\n0.749800 0.009432 0.750197 O\n0.250240 0.010329 0.249756 O\n0.583529 0.323909 0.916469 O\n0.083088 0.323006 0.416905 O\n0.916680 0.666668 0.083355 F\n0.416646 0.666667 0.583315 F\n0.917502 0.666789 0.582493 F\n0.415835 0.666547 0.084166 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.56601686238766,
"density_atomic": 0.11124982794226392,
"volume": 215.73067072477133,
"volume_molar": 5.413168605640767,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -162.07678615,
"energy_per_atom": -6.7531994229166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.93278615,
"band_gap": 0.1255000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.283000Z",
"spacegroup": 10
},
{
"id": "mp-1191156",
"created_at": "2022-09-04T14:41:59.850683Z",
"structure_string": "Gd6 Ga2 Ni2 Se14\n1.0\n0.000000 0.000000 -6.468109\n-5.077917 -8.776493 0.000000\n-5.054821 8.763159 0.000000\nGd Ga Ni Se\n6 2 2 14\ndirect\n0.179798 0.841474 0.214217 Gd\n0.179672 0.785900 0.627257 Gd\n0.180075 0.372579 0.158499 Gd\n0.679798 0.158526 0.785783 Gd\n0.679672 0.214100 0.372743 Gd\n0.680075 0.627421 0.841501 Gd\n0.099214 0.333416 0.666766 Ga\n0.599214 0.666584 0.333234 Ga\n0.503619 0.000012 0.000061 Ni\n0.003619 0.999988 0.999939 Ni\n0.447889 0.561762 0.082143 Se\n0.447866 0.917870 0.479576 Se\n0.447867 0.520303 0.438167 Se\n0.947889 0.438238 0.917857 Se\n0.947866 0.082130 0.520424 Se\n0.947867 0.479697 0.561833 Se\n0.471921 0.333393 0.666701 Se\n0.971921 0.666607 0.333299 Se\n0.262873 0.129221 0.229214 Se\n0.262699 0.771582 0.900352 Se\n0.262706 0.099868 0.870819 Se\n0.762873 0.870779 0.770786 Se\n0.762699 0.228418 0.099648 Se\n0.762706 0.900132 0.129181 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Gd",
"Ga",
"Ni",
"Se"
],
"chemical_system": "Ga-Gd-Ni-Se",
"density": 6.661487874321803,
"density_atomic": 0.04175580629355586,
"volume": 574.7703644200471,
"volume_molar": 14.422283496725083,
"formula_full": "Gd6 Ga2 Ni2 Se14",
"formula_reduced": "Gd3GaNiSe7",
"formula_anonymous": "ABC3D7",
"energy": -188.80451353,
"energy_per_atom": -7.866854730416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.19651353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.8448608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.451000Z",
"spacegroup": 173
},
{
"id": "mp-1902",
"created_at": "2022-09-04T14:41:59.856390Z",
"structure_string": "Mn1 Pd1\n1.0\n3.126945 0.000000 0.000000\n0.000000 3.126945 0.000000\n0.000000 0.000000 3.126945\nMn Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"Pd"
],
"chemical_system": "Mn-Pd",
"density": 8.763528298350069,
"density_atomic": 0.06541378334764203,
"volume": 30.57459602009236,
"volume_molar": 9.2062260456566,
"formula_full": "Mn1 Pd1",
"formula_reduced": "MnPd",
"formula_anonymous": "AB",
"energy": -14.72709332,
"energy_per_atom": -7.36354666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.72709332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4397098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.028000Z",
"spacegroup": 221
},
{
"id": "mp-1048438",
"created_at": "2022-09-04T14:41:59.190184Z",
"structure_string": "Ba2 Al1 Tl1 Cr2 O7\n1.0\n3.831829 0.000000 0.000000\n0.000000 3.831829 0.000000\n0.000000 0.000000 13.283599\nBa Al Tl Cr O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.198456 Ba\n0.000000 0.000000 0.801544 Ba\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.371116 Cr\n0.500000 0.500000 0.628884 Cr\n0.500000 0.500000 0.224926 O\n0.500000 0.000000 0.406464 O\n0.000000 0.500000 0.406464 O\n0.000000 0.500000 0.593536 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.593536 O\n0.500000 0.500000 0.775074 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Tl",
"Cr",
"O"
],
"chemical_system": "Al-Ba-Cr-O-Tl",
"density": 6.146988659264892,
"density_atomic": 0.06665233303471974,
"volume": 195.04193488963386,
"volume_molar": 9.035153738524079,
"formula_full": "Ba2 Al1 Tl1 Cr2 O7",
"formula_reduced": "Ba2AlTlCr2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -92.9249293,
"energy_per_atom": -7.148071484615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.1179293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2065538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.078000Z",
"spacegroup": 123
}
]
}