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_theoretical&page=12133",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12131",
"results": [
{
"id": "mp-12027",
"created_at": "2022-09-04T14:48:28.364868Z",
"structure_string": "Ta4 Tl4 Se12\n1.0\n3.650713 0.000000 0.000000\n0.000000 9.842243 0.000000\n0.000000 0.000000 15.345726\nTa Tl Se\n4 4 12\ndirect\n0.250000 0.158296 0.427988 Ta\n0.750000 0.841704 0.572012 Ta\n0.250000 0.658296 0.072012 Ta\n0.750000 0.341704 0.927988 Ta\n0.750000 0.999128 0.171976 Tl\n0.250000 0.000872 0.828024 Tl\n0.750000 0.499128 0.328024 Tl\n0.250000 0.500872 0.671976 Tl\n0.250000 0.028846 0.596451 Se\n0.750000 0.971154 0.403549 Se\n0.250000 0.528846 0.903549 Se\n0.750000 0.471154 0.096451 Se\n0.250000 0.243777 0.281455 Se\n0.750000 0.756223 0.718545 Se\n0.250000 0.743777 0.218545 Se\n0.750000 0.256223 0.781455 Se\n0.250000 0.188944 0.997822 Se\n0.750000 0.811056 0.002178 Se\n0.250000 0.688944 0.502178 Se\n0.750000 0.311056 0.497822 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"Se"
],
"chemical_system": "Se-Ta-Tl",
"density": 7.495276937329654,
"density_atomic": 0.0362719396711736,
"volume": 551.390418635224,
"volume_molar": 16.60275357368323,
"formula_full": "Ta4 Tl4 Se12",
"formula_reduced": "TaTlSe3",
"formula_anonymous": "ABC3",
"energy": -117.16102153,
"energy_per_atom": -5.8580510765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.49702153,
"band_gap": 0.2993000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.048000Z",
"spacegroup": 62
},
{
"id": "mp-1195680",
"created_at": "2022-09-04T14:48:28.069795Z",
"structure_string": "Ba14 Ga8 P18\n1.0\n6.769315 0.000000 0.000000\n0.000000 9.934842 0.000000\n0.000000 0.000000 16.797061\nBa Ga P\n14 8 18\ndirect\n0.447662 0.500000 0.783520 Ba\n0.447662 0.500000 0.216480 Ba\n0.552338 0.000000 0.716480 Ba\n0.552338 0.000000 0.283520 Ba\n0.940941 0.279387 0.875172 Ba\n0.940941 0.720613 0.875172 Ba\n0.940941 0.279387 0.124828 Ba\n0.940941 0.720613 0.124828 Ba\n0.059059 0.220613 0.624828 Ba\n0.059059 0.779387 0.624828 Ba\n0.059059 0.220613 0.375172 Ba\n0.059059 0.779387 0.375172 Ba\n0.400443 0.500000 0.500000 Ba\n0.599557 0.000000 0.000000 Ba\n0.767058 0.500000 0.377421 Ga\n0.767058 0.500000 0.622579 Ga\n0.232942 0.000000 0.122579 Ga\n0.232942 0.000000 0.877421 Ga\n0.574620 0.828071 0.500000 Ga\n0.574620 0.171929 0.500000 Ga\n0.425380 0.671929 0.000000 Ga\n0.425380 0.328071 0.000000 Ga\n0.564583 0.291615 0.373957 P\n0.564583 0.708385 0.373957 P\n0.564583 0.291615 0.626043 P\n0.564583 0.708385 0.626043 P\n0.435417 0.208385 0.126043 P\n0.435417 0.791615 0.126043 P\n0.435417 0.208385 0.873957 P\n0.435417 0.791615 0.873957 P\n0.976831 0.500000 0.264590 P\n0.976831 0.500000 0.735410 P\n0.023169 0.000000 0.235410 P\n0.023169 0.000000 0.764590 P\n0.690732 0.500000 0.000000 P\n0.309268 0.000000 0.500000 P\n0.161489 0.500000 0.000000 P\n0.838511 0.000000 0.500000 P\n0.951094 0.500000 0.500000 P\n0.048906 0.000000 0.000000 P\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"P"
],
"chemical_system": "Ba-Ga-P",
"density": 4.465623589571733,
"density_atomic": 0.035409598584481276,
"volume": 1129.6372057019175,
"volume_molar": 17.007085651175057,
"formula_full": "Ba14 Ga8 P18",
"formula_reduced": "Ba7Ga4P9",
"formula_anonymous": "A4B7C9",
"energy": -182.54470321,
"energy_per_atom": -4.56361758025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.54470321,
"band_gap": 0.8887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.499000Z",
"spacegroup": 59
},
{
"id": "mp-1018682",
"created_at": "2022-09-04T14:48:31.630084Z",
"structure_string": "Dy2 Zn2 Ga2\n1.0\n2.208795 -3.825745 0.000000\n2.208795 3.825745 0.000000\n0.000000 0.000000 7.174843\nDy Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Zn",
"Ga"
],
"chemical_system": "Dy-Ga-Zn",
"density": 8.151638053698239,
"density_atomic": 0.04948088088737885,
"volume": 121.25895684145809,
"volume_molar": 12.170641775167093,
"formula_full": "Dy2 Zn2 Ga2",
"formula_reduced": "DyZnGa",
"formula_anonymous": "ABC",
"energy": -21.20164481,
"energy_per_atom": -3.5336074683333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.20164481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.736000Z",
"spacegroup": 194
},
{
"id": "mp-1199517",
"created_at": "2022-09-04T14:48:27.633498Z",
"structure_string": "Pr28 Si20 Ni8\n1.0\n4.310362 0.000000 0.000000\n0.000000 13.751319 0.000000\n0.000000 0.000000 23.275700\nPr Si Ni\n28 20 8\ndirect\n0.250000 0.883475 0.979462 Pr\n0.250000 0.616525 0.479462 Pr\n0.750000 0.116525 0.020538 Pr\n0.750000 0.383475 0.520538 Pr\n0.250000 0.473971 0.633210 Pr\n0.250000 0.026029 0.133210 Pr\n0.750000 0.526029 0.366790 Pr\n0.750000 0.973971 0.866790 Pr\n0.250000 0.749125 0.618286 Pr\n0.250000 0.750875 0.118286 Pr\n0.750000 0.250875 0.381714 Pr\n0.750000 0.249125 0.881714 Pr\n0.250000 0.599845 0.775396 Pr\n0.250000 0.900155 0.275396 Pr\n0.750000 0.400155 0.224604 Pr\n0.750000 0.099845 0.724604 Pr\n0.250000 0.456791 0.931870 Pr\n0.250000 0.043209 0.431870 Pr\n0.750000 0.543209 0.068130 Pr\n0.750000 0.956791 0.568130 Pr\n0.250000 0.190097 0.603498 Pr\n0.250000 0.309903 0.103498 Pr\n0.750000 0.809903 0.396502 Pr\n0.750000 0.690097 0.896502 Pr\n0.250000 0.334495 0.762203 Pr\n0.250000 0.165505 0.262203 Pr\n0.750000 0.665505 0.237797 Pr\n0.750000 0.834495 0.737797 Pr\n0.250000 0.841277 0.495621 Si\n0.250000 0.658723 0.995621 Si\n0.750000 0.158723 0.504379 Si\n0.750000 0.341277 0.004379 Si\n0.250000 0.104905 0.927181 Si\n0.250000 0.395095 0.427181 Si\n0.750000 0.895095 0.072819 Si\n0.750000 0.604905 0.572819 Si\n0.250000 0.121243 0.820296 Si\n0.250000 0.378757 0.320296 Si\n0.750000 0.878757 0.179704 Si\n0.750000 0.621243 0.679704 Si\n0.250000 0.965942 0.666843 Si\n0.250000 0.534058 0.166843 Si\n0.750000 0.034058 0.333157 Si\n0.750000 0.465942 0.833157 Si\n0.250000 0.818557 0.835878 Si\n0.250000 0.681443 0.335878 Si\n0.750000 0.181443 0.164122 Si\n0.750000 0.318557 0.664122 Si\n0.250000 0.256002 0.980284 Ni\n0.250000 0.243998 0.480284 Ni\n0.750000 0.743998 0.019716 Ni\n0.750000 0.756002 0.519716 Ni\n0.250000 0.967184 0.771986 Ni\n0.250000 0.532816 0.271986 Ni\n0.750000 0.032816 0.228014 Ni\n0.750000 0.467184 0.728014 Ni\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pr",
"Si",
"Ni"
],
"chemical_system": "Ni-Pr-Si",
"density": 5.990005351582173,
"density_atomic": 0.04059075915680179,
"volume": 1379.6243569545577,
"volume_molar": 14.83623584554434,
"formula_full": "Pr28 Si20 Ni8",
"formula_reduced": "Pr7Si5Ni2",
"formula_anonymous": "A2B5C7",
"energy": -323.4624653,
"energy_per_atom": -5.7761154517857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.8824653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0543095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.415000Z",
"spacegroup": 62
},
{
"id": "mp-31118",
"created_at": "2022-09-04T14:48:22.991086Z",
"structure_string": "Sm4 Sc4 O12\n1.0\n5.552341 0.000000 0.000000\n0.000000 5.813352 0.000000\n0.000000 0.000000 8.044541\nSm Sc O\n4 4 12\ndirect\n0.982386 0.059327 0.750000 Sm\n0.482386 0.440673 0.250000 Sm\n0.517614 0.559327 0.750000 Sm\n0.017614 0.940673 0.250000 Sm\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.695327 0.303052 0.562238 O\n0.195327 0.196948 0.437762 O\n0.804673 0.803052 0.937762 O\n0.304673 0.696948 0.062238 O\n0.304673 0.696948 0.437762 O\n0.804673 0.803052 0.562238 O\n0.195327 0.196948 0.062238 O\n0.695327 0.303052 0.937762 O\n0.881725 0.547626 0.250000 O\n0.381725 0.952374 0.750000 O\n0.618275 0.047626 0.250000 O\n0.118275 0.452374 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Sc",
"O"
],
"chemical_system": "O-Sc-Sm",
"density": 6.224039878514231,
"density_atomic": 0.0770239834202855,
"volume": 259.6593828557129,
"volume_molar": 7.81852676605917,
"formula_full": "Sm4 Sc4 O12",
"formula_reduced": "SmScO3",
"formula_anonymous": "ABC3",
"energy": -182.00504221,
"energy_per_atom": -9.1002521105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.76104220999997,
"band_gap": 4.366899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.831000Z",
"spacegroup": 62
},
{
"id": "mp-6663",
"created_at": "2022-09-04T14:48:27.653716Z",
"structure_string": "Na4 Li4 Ge16 O36\n1.0\n4.742192 0.000000 0.000000\n0.000000 9.475706 0.000000\n0.000000 0.000000 16.187736\nNa Li Ge O\n4 4 16 36\ndirect\n0.523840 0.981496 0.045482 Na\n0.523840 0.481496 0.454518 Na\n0.476160 0.981496 0.545482 Na\n0.476160 0.481496 0.954518 Na\n0.457067 0.267031 0.265100 Li\n0.542933 0.767031 0.734900 Li\n0.542933 0.267031 0.765100 Li\n0.457067 0.767031 0.234900 Li\n0.007643 0.290296 0.595443 Ge\n0.992357 0.790296 0.404557 Ge\n0.992357 0.290296 0.095443 Ge\n0.007643 0.790296 0.904557 Ge\n0.501818 0.499263 0.654905 Ge\n0.498182 0.999263 0.345095 Ge\n0.498182 0.499263 0.154905 Ge\n0.501818 0.999263 0.845095 Ge\n0.991416 0.707808 0.597889 Ge\n0.991416 0.207808 0.902111 Ge\n0.008584 0.707808 0.097889 Ge\n0.008584 0.207808 0.402111 Ge\n0.999420 0.501123 0.293470 Ge\n0.000580 0.001123 0.706530 Ge\n0.000580 0.501123 0.793470 Ge\n0.999420 0.001123 0.206530 Ge\n0.735143 0.337017 0.663615 O\n0.264857 0.837017 0.336385 O\n0.264857 0.337017 0.163615 O\n0.735143 0.837017 0.836385 O\n0.735327 0.587585 0.737879 O\n0.264673 0.087585 0.262121 O\n0.855449 0.621841 0.369350 O\n0.735327 0.087585 0.762121 O\n0.728540 0.585066 0.571206 O\n0.271460 0.085066 0.428794 O\n0.271460 0.585066 0.071206 O\n0.264673 0.587585 0.237879 O\n0.157191 0.261939 0.996685 O\n0.842809 0.761939 0.003315 O\n0.842809 0.261939 0.496685 O\n0.157191 0.761939 0.503315 O\n0.171303 0.865349 0.143207 O\n0.828697 0.365349 0.856793 O\n0.828697 0.865349 0.643207 O\n0.171303 0.365349 0.356793 O\n0.277257 0.912561 0.927151 O\n0.722743 0.412561 0.072849 O\n0.722743 0.912561 0.427151 O\n0.277257 0.412561 0.572849 O\n0.278658 0.916621 0.758123 O\n0.721342 0.416621 0.241877 O\n0.721342 0.916621 0.258123 O\n0.278658 0.416621 0.741877 O\n0.275465 0.164003 0.837463 O\n0.724535 0.664003 0.162537 O\n0.724535 0.164003 0.337463 O\n0.275465 0.664003 0.662537 O\n0.855449 0.121841 0.130650 O\n0.144551 0.621841 0.869350 O\n0.144551 0.121841 0.630650 O\n0.728540 0.085066 0.928794 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ge",
"O"
],
"chemical_system": "Ge-Li-Na-O",
"density": 4.241351867175948,
"density_atomic": 0.08248489507401031,
"volume": 727.4059080291544,
"volume_molar": 7.300901279678637,
"formula_full": "Na4 Li4 Ge16 O36",
"formula_reduced": "NaLiGe4O9",
"formula_anonymous": "ABC4D9",
"energy": -395.3991412900001,
"energy_per_atom": -6.589985688166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.66714129,
"band_gap": 2.6387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.380000Z",
"spacegroup": 29
},
{
"id": "mp-1203850",
"created_at": "2022-09-04T14:48:25.596610Z",
"structure_string": "Ca6 Al4 S2 O32\n1.0\n4.596489 7.211289 0.000000\n-4.596489 7.211289 0.000000\n0.000000 0.854967 9.908483\nCa Al S O\n6 4 2 32\ndirect\n0.029049 0.482074 0.304750 Ca\n0.517926 0.970951 0.195250 Ca\n0.970951 0.517926 0.695250 Ca\n0.482074 0.029049 0.804750 Ca\n0.024500 0.975500 0.750000 Ca\n0.975500 0.024500 0.250000 Ca\n0.307856 0.097201 0.498939 Al\n0.902799 0.692144 0.001061 Al\n0.692144 0.902799 0.501061 Al\n0.097201 0.307856 0.998939 Al\n0.657360 0.342640 0.750000 S\n0.342640 0.657360 0.250000 S\n0.729304 0.991082 0.331193 O\n0.008918 0.270696 0.168807 O\n0.270696 0.008918 0.668807 O\n0.991082 0.729304 0.831193 O\n0.873043 0.924121 0.579449 O\n0.075879 0.126957 0.920551 O\n0.126957 0.075879 0.420551 O\n0.924121 0.873043 0.079449 O\n0.860607 0.679999 0.487231 O\n0.320001 0.139393 0.012769 O\n0.139393 0.320001 0.512769 O\n0.679999 0.860607 0.987231 O\n0.168901 0.677645 0.306769 O\n0.322355 0.831099 0.193231 O\n0.831099 0.322355 0.693231 O\n0.677645 0.168901 0.806769 O\n0.521759 0.413584 0.648330 O\n0.586416 0.478241 0.851670 O\n0.478241 0.586416 0.351670 O\n0.413584 0.521759 0.148330 O\n0.134225 0.694210 0.632684 O\n0.305790 0.865775 0.867316 O\n0.865775 0.305790 0.367316 O\n0.694210 0.134225 0.132684 O\n0.216613 0.285274 0.825342 O\n0.714726 0.783387 0.674658 O\n0.783387 0.714726 0.174658 O\n0.285274 0.216613 0.325342 O\n0.509586 0.106616 0.550185 O\n0.893384 0.490414 0.949815 O\n0.490414 0.893384 0.449815 O\n0.106616 0.509586 0.050185 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Al",
"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.337125587583679,
"density_atomic": 0.06698481871888826,
"volume": 656.8652545683901,
"volume_molar": 8.990306871281996,
"formula_full": "Ca6 Al4 S2 O32",
"formula_reduced": "Ca3Al2SO16",
"formula_anonymous": "AB2C3D16",
"energy": -265.2766352,
"energy_per_atom": -6.029014436363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.2926352,
"band_gap": 0.3358999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0007931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.162000Z",
"spacegroup": 15
},
{
"id": "mp-28638",
"created_at": "2022-09-04T14:48:23.008310Z",
"structure_string": "Gd2 C1 Cl1\n1.0\n6.964635 -1.849568 0.000000\n6.964635 1.849568 0.000000\n6.473453 0.000000 3.165667\nGd C Cl\n2 1 1\ndirect\n0.770132 0.770132 0.770132 Gd\n0.229868 0.229868 0.229868 Gd\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"C",
"Cl"
],
"chemical_system": "C-Cl-Gd",
"density": 7.369707101288497,
"density_atomic": 0.04904515401877942,
"volume": 81.55749696429534,
"volume_molar": 12.278768168806481,
"formula_full": "Gd2 C1 Cl1",
"formula_reduced": "Gd2CCl",
"formula_anonymous": "ABC2",
"energy": -44.20491524,
"energy_per_atom": -11.05122881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.59091524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4583391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.902000Z",
"spacegroup": 166
},
{
"id": "mp-558754",
"created_at": "2022-09-04T14:48:23.008398Z",
"structure_string": "Sb8 Os2 C12 O12 F44\n1.0\n12.779462 0.000000 0.000000\n0.000000 9.979864 0.000000\n0.000000 6.153963 10.059697\nSb Os C O F\n8 2 12 12 44\ndirect\n0.369004 0.241708 0.773761 Sb\n0.630996 0.758292 0.226239 Sb\n0.299936 0.600401 0.996667 Sb\n0.200064 0.600401 0.496667 Sb\n0.869004 0.758292 0.726239 Sb\n0.130996 0.241708 0.273761 Sb\n0.700064 0.399599 0.003333 Sb\n0.799936 0.399599 0.503333 Sb\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.553475 0.969649 0.673085 C\n0.646937 0.049775 0.426274 C\n0.476943 0.230864 0.426476 C\n0.946525 0.969649 0.173085 C\n0.523057 0.769136 0.573524 C\n0.053475 0.030351 0.826915 C\n0.023057 0.230864 0.926476 C\n0.353063 0.950225 0.573726 C\n0.976943 0.769136 0.073524 C\n0.853063 0.049775 0.926274 C\n0.446525 0.030351 0.326915 C\n0.146937 0.950225 0.073726 C\n0.583477 0.951284 0.770961 O\n0.729204 0.081559 0.383675 O\n0.083477 0.048716 0.729039 O\n0.533591 0.637840 0.617997 O\n0.416523 0.048716 0.229039 O\n0.916523 0.951284 0.270961 O\n0.229204 0.918441 0.116325 O\n0.033591 0.362160 0.882003 O\n0.466409 0.362160 0.382003 O\n0.770796 0.081559 0.883675 O\n0.966409 0.637840 0.117997 O\n0.270796 0.918441 0.616325 O\n0.265582 0.534996 0.389697 F\n0.496200 0.298025 0.675764 F\n0.588325 0.667436 0.127898 F\n0.319006 0.178162 0.655514 F\n0.183858 0.464483 0.136882 F\n0.003800 0.298025 0.175764 F\n0.730465 0.793562 0.652404 F\n0.411291 0.034749 0.901945 F\n0.180994 0.178162 0.155514 F\n0.384802 0.417576 0.080306 F\n0.802463 0.235668 0.059172 F\n0.269535 0.206438 0.347596 F\n0.680994 0.821838 0.344486 F\n0.683858 0.535517 0.363118 F\n0.088709 0.034749 0.401945 F\n0.911291 0.965251 0.598055 F\n0.152635 0.652458 0.620833 F\n0.503800 0.701975 0.324236 F\n0.316142 0.464483 0.636882 F\n0.197537 0.764332 0.940828 F\n0.103397 0.731288 0.359666 F\n0.302463 0.764332 0.440828 F\n0.765582 0.465004 0.110303 F\n0.603397 0.268712 0.140334 F\n0.615198 0.582424 0.919694 F\n0.911675 0.667436 0.627898 F\n0.847365 0.347542 0.379167 F\n0.996200 0.701975 0.824236 F\n0.734418 0.465004 0.610303 F\n0.884802 0.582424 0.419694 F\n0.115198 0.417576 0.580306 F\n0.896603 0.268712 0.640334 F\n0.697537 0.235668 0.559172 F\n0.816142 0.535517 0.863118 F\n0.088325 0.332564 0.372102 F\n0.234418 0.534996 0.889697 F\n0.769535 0.793562 0.152404 F\n0.230465 0.206438 0.847596 F\n0.652635 0.347542 0.879167 F\n0.588709 0.965251 0.098055 F\n0.819006 0.821838 0.844486 F\n0.347365 0.652458 0.120833 F\n0.411675 0.332564 0.872102 F\n0.396603 0.731288 0.859666 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Sb",
"Os",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Os-Sb",
"density": 3.2701068116243155,
"density_atomic": 0.060795650386987664,
"volume": 1282.9865212971658,
"volume_molar": 9.905545415941374,
"formula_full": "Sb8 Os2 C12 O12 F44",
"formula_reduced": "Sb4OsC6(O3F11)2",
"formula_anonymous": "AB4C6D6E22",
"energy": -475.59689442,
"energy_per_atom": -6.097396082307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.02489442,
"band_gap": 4.4837,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.752000Z",
"spacegroup": 14
},
{
"id": "mp-510357",
"created_at": "2022-09-04T14:48:23.014393Z",
"structure_string": "La8 B8 Br10\n1.0\n2.162302 9.224625 0.000000\n-2.162302 9.224625 0.000000\n0.000000 8.730729 17.598536\nLa B Br\n8 8 10\ndirect\n0.609574 0.609574 0.727086 La\n0.390426 0.390426 0.272914 La\n0.994365 0.994365 0.628656 La\n0.005635 0.005635 0.371344 La\n0.314673 0.314673 0.801659 La\n0.685327 0.685327 0.198341 La\n0.930569 0.930569 0.909991 La\n0.069431 0.069431 0.090009 La\n0.145747 0.775579 0.769682 B\n0.224421 0.854253 0.230318 B\n0.854253 0.224421 0.230318 B\n0.775579 0.145747 0.769682 B\n0.448610 0.448610 0.823284 B\n0.551390 0.551390 0.176716 B\n0.472662 0.472662 0.715453 B\n0.527338 0.527338 0.284547 B\n0.172510 0.172510 0.600639 Br\n0.827490 0.827490 0.399361 Br\n0.125713 0.125713 0.831331 Br\n0.874287 0.874287 0.168669 Br\n0.743424 0.743424 0.926989 Br\n0.256576 0.256576 0.073011 Br\n0.806231 0.806231 0.688820 Br\n0.193769 0.193769 0.311180 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"B",
"Br"
],
"chemical_system": "B-Br-La",
"density": 4.722869184830848,
"density_atomic": 0.03703409541562297,
"volume": 702.0557599209459,
"volume_molar": 16.261071567741165,
"formula_full": "La8 B8 Br10",
"formula_reduced": "La4B4Br5",
"formula_anonymous": "A4B4C5",
"energy": -149.68851101,
"energy_per_atom": -5.757250423461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.34851101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2240882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.691000Z",
"spacegroup": 12
},
{
"id": "mp-706301",
"created_at": "2022-09-04T14:48:27.610550Z",
"structure_string": "H16 Cl16 O64\n1.0\n8.858129 0.000000 0.000000\n0.000000 9.158744 0.000000\n0.000000 0.000000 16.189140\nH Cl O\n16 16 64\ndirect\n0.869722 0.239086 0.987310 H\n0.369722 0.760914 0.012690 H\n0.369722 0.260914 0.987310 H\n0.869722 0.739086 0.012690 H\n0.668057 0.517990 0.235279 H\n0.168057 0.482010 0.764721 H\n0.168057 0.982010 0.235279 H\n0.668057 0.017990 0.764721 H\n0.174439 0.480266 0.268094 H\n0.674439 0.519734 0.731906 H\n0.674439 0.019734 0.268094 H\n0.174439 0.980266 0.731906 H\n0.109331 0.265549 0.499588 H\n0.609331 0.734451 0.500412 H\n0.609331 0.234451 0.499588 H\n0.109331 0.765549 0.500412 H\n0.747220 0.040359 0.009814 Cl\n0.247220 0.959641 0.990186 Cl\n0.247220 0.459641 0.009814 Cl\n0.747220 0.540359 0.990186 Cl\n0.538503 0.715740 0.249597 Cl\n0.038503 0.284260 0.750403 Cl\n0.038503 0.784260 0.249597 Cl\n0.538503 0.215740 0.750403 Cl\n0.026931 0.295861 0.250793 Cl\n0.526931 0.704139 0.749207 Cl\n0.526931 0.204139 0.250793 Cl\n0.026931 0.795861 0.749207 Cl\n0.248417 0.458222 0.510244 Cl\n0.748417 0.541778 0.489756 Cl\n0.748417 0.041778 0.510244 Cl\n0.248417 0.958222 0.489756 Cl\n0.896507 0.147361 0.017323 O\n0.396507 0.852639 0.982677 O\n0.396507 0.352639 0.017323 O\n0.896507 0.647361 0.982677 O\n0.731523 0.005988 0.924058 O\n0.231523 0.994012 0.075942 O\n0.231523 0.494012 0.924058 O\n0.731523 0.505988 0.075942 O\n0.624092 0.120134 0.044397 O\n0.124092 0.879866 0.955603 O\n0.124092 0.379866 0.044397 O\n0.624092 0.620134 0.955603 O\n0.793733 0.918178 0.059599 O\n0.293733 0.081822 0.940401 O\n0.293733 0.581822 0.059599 O\n0.793733 0.418178 0.940401 O\n0.692086 0.614305 0.260341 O\n0.192086 0.385695 0.739659 O\n0.192086 0.885695 0.260341 O\n0.692086 0.114305 0.739659 O\n0.530294 0.755454 0.164141 O\n0.030294 0.244546 0.835859 O\n0.030294 0.744546 0.164141 O\n0.530294 0.255454 0.835859 O\n0.574067 0.835559 0.303163 O\n0.074067 0.164441 0.696837 O\n0.074067 0.664441 0.303163 O\n0.574067 0.335559 0.696837 O\n0.416069 0.627603 0.277868 O\n0.916069 0.372397 0.722132 O\n0.916069 0.872397 0.277868 O\n0.416069 0.127603 0.722132 O\n0.190558 0.382478 0.242949 O\n0.690558 0.617522 0.757051 O\n0.690558 0.117522 0.242949 O\n0.190558 0.882478 0.757051 O\n0.060088 0.164282 0.206666 O\n0.560088 0.835718 0.793334 O\n0.560088 0.335718 0.206666 O\n0.060088 0.664282 0.793334 O\n0.999834 0.275734 0.337224 O\n0.499834 0.724266 0.662776 O\n0.499834 0.224266 0.337224 O\n0.999834 0.775734 0.662776 O\n0.918028 0.386223 0.210349 O\n0.418028 0.613777 0.789651 O\n0.418028 0.113777 0.210349 O\n0.918028 0.886223 0.789651 O\n0.092613 0.362110 0.526095 O\n0.592613 0.637890 0.473905 O\n0.592613 0.137890 0.526095 O\n0.092613 0.862110 0.473905 O\n0.264978 0.472423 0.422760 O\n0.764978 0.527577 0.577240 O\n0.764978 0.027577 0.422760 O\n0.264978 0.972423 0.577240 O\n0.368335 0.380022 0.549437 O\n0.868335 0.619978 0.450563 O\n0.868335 0.119978 0.549437 O\n0.368335 0.880022 0.450563 O\n0.208966 0.591351 0.551806 O\n0.708966 0.408649 0.448194 O\n0.708966 0.908649 0.551806 O\n0.208966 0.091351 0.448194 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.032142893655758,
"density_atomic": 0.07309194750943718,
"volume": 1313.4141758584976,
"volume_molar": 8.239130253332569,
"formula_full": "H16 Cl16 O64",
"formula_reduced": "HClO4",
"formula_anonymous": "ABC4",
"energy": -452.60656432,
"energy_per_atom": -4.714651711666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.63856432,
"band_gap": 4.8339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.246000Z",
"spacegroup": 29
},
{
"id": "mp-1195412",
"created_at": "2022-09-04T14:48:23.004188Z",
"structure_string": "Ca16 Co16 O40\n1.0\n5.366561 0.000000 0.000000\n0.000000 11.145958 0.000000\n0.000000 0.019430 14.774814\nCa Co O\n16 16 40\ndirect\n0.986757 0.760795 0.605116 Ca\n0.986757 0.739205 0.394884 Ca\n0.013243 0.239205 0.394884 Ca\n0.013243 0.260795 0.605116 Ca\n0.983616 0.763007 0.889921 Ca\n0.983616 0.736993 0.110079 Ca\n0.016384 0.236993 0.110079 Ca\n0.016384 0.263007 0.889921 Ca\n0.514196 0.989305 0.890126 Ca\n0.514196 0.510695 0.109874 Ca\n0.485804 0.010695 0.109874 Ca\n0.485804 0.489305 0.890126 Ca\n0.512650 0.989261 0.605084 Ca\n0.512650 0.510739 0.394916 Ca\n0.487350 0.010739 0.394916 Ca\n0.487350 0.489261 0.605084 Ca\n0.447399 0.717003 0.746000 Co\n0.447399 0.782997 0.254000 Co\n0.552601 0.282997 0.254000 Co\n0.552601 0.217003 0.746000 Co\n0.954426 0.530992 0.747356 Co\n0.954426 0.969008 0.252644 Co\n0.045574 0.469008 0.252644 Co\n0.045574 0.030992 0.747356 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.493925 0.750000 0.000000 Co\n0.506075 0.250000 0.000000 Co\n0.494194 0.750000 0.500000 Co\n0.505806 0.250000 0.500000 Co\n0.591355 0.558050 0.748229 O\n0.591355 0.941950 0.251771 O\n0.408645 0.441950 0.251771 O\n0.408645 0.058050 0.748229 O\n0.086720 0.692823 0.748439 O\n0.086720 0.807177 0.251561 O\n0.913280 0.307177 0.251561 O\n0.913280 0.192823 0.748439 O\n0.515781 0.785127 0.854209 O\n0.515781 0.714873 0.145791 O\n0.484219 0.214873 0.145791 O\n0.484219 0.285127 0.854209 O\n0.503988 0.779184 0.633478 O\n0.503988 0.720816 0.366522 O\n0.496012 0.220816 0.366522 O\n0.496012 0.279184 0.633478 O\n0.023722 0.469229 0.636552 O\n0.023722 0.030771 0.363448 O\n0.976278 0.530771 0.363448 O\n0.976278 0.969229 0.636552 O\n0.760468 0.373492 0.486309 O\n0.760468 0.126508 0.513691 O\n0.239532 0.626508 0.513691 O\n0.239532 0.873492 0.486309 O\n0.745023 0.621851 0.516839 O\n0.745023 0.878149 0.483161 O\n0.254977 0.378149 0.483161 O\n0.254977 0.121851 0.516839 O\n0.753299 0.369301 0.010898 O\n0.753299 0.130699 0.989102 O\n0.246701 0.630699 0.989102 O\n0.246701 0.869301 0.010898 O\n0.739486 0.628321 0.984531 O\n0.739486 0.871679 0.015469 O\n0.260514 0.371679 0.015469 O\n0.260514 0.128321 0.984531 O\n0.024450 0.469201 0.858200 O\n0.024450 0.030799 0.141800 O\n0.975550 0.530799 0.141800 O\n0.975550 0.969201 0.858200 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.179060667825367,
"density_atomic": 0.08146986595225963,
"volume": 883.7623476905085,
"volume_molar": 7.391862855805976,
"formula_full": "Ca16 Co16 O40",
"formula_reduced": "Ca2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -500.44902717,
"energy_per_atom": -6.950680932916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.76102717,
"band_gap": 0.0611999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9996824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.104000Z",
"spacegroup": 13
}
]
}