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&page=2",
"previous": null,
"results": [
{
"id": "mp-1186952",
"created_at": "2022-09-04T14:43:40.812741Z",
"structure_string": "Sc2 Zn1 Hg1\n1.0\n0.000000 3.456554 3.456554\n3.456554 0.000000 3.456554\n3.456554 3.456554 0.000000\nSc Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Hg"
],
"chemical_system": "Hg-Sc-Zn",
"density": 7.155339749129944,
"density_atomic": 0.048428381790124764,
"volume": 82.59619363981426,
"volume_molar": 12.435147608479454,
"formula_full": "Sc2 Zn1 Hg1",
"formula_reduced": "Sc2ZnHg",
"formula_anonymous": "ABC2",
"energy": -15.79003004,
"energy_per_atom": -3.94750751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.79003004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.137000Z",
"spacegroup": 225
},
{
"id": "mp-1212632",
"created_at": "2022-09-04T14:43:41.035888Z",
"structure_string": "La28 Cr8 B4 O68\n1.0\n18.312084 0.000000 0.000000\n0.000000 7.082656 0.000000\n0.000000 5.405392 12.784202\nLa Cr B O\n28 8 4 68\ndirect\n0.723939 0.799627 0.178805 La\n0.276061 0.200373 0.821195 La\n0.223939 0.200373 0.321195 La\n0.776061 0.799627 0.678805 La\n0.869939 0.779903 0.436752 La\n0.130061 0.220097 0.563248 La\n0.369939 0.220097 0.063248 La\n0.630061 0.779903 0.936752 La\n0.607631 0.305739 0.197382 La\n0.392369 0.694261 0.802618 La\n0.107631 0.694261 0.302618 La\n0.892369 0.305739 0.697382 La\n0.273126 0.711172 0.095680 La\n0.726874 0.288828 0.904320 La\n0.773126 0.288828 0.404320 La\n0.226874 0.711172 0.595680 La\n0.446598 0.711319 0.513833 La\n0.553402 0.288681 0.486167 La\n0.946598 0.288681 0.986167 La\n0.053402 0.711319 0.013833 La\n0.519279 0.796955 0.210748 La\n0.480721 0.203045 0.789252 La\n0.019279 0.203045 0.289252 La\n0.980721 0.796955 0.710748 La\n0.655182 0.814139 0.425970 La\n0.344818 0.185861 0.574030 La\n0.155182 0.185861 0.074030 La\n0.844818 0.814139 0.925970 La\n0.803029 0.288740 0.164624 Cr\n0.196971 0.711260 0.835376 Cr\n0.303029 0.711260 0.335376 Cr\n0.696971 0.288740 0.664624 Cr\n0.936370 0.779704 0.183043 Cr\n0.063630 0.220296 0.816957 Cr\n0.436370 0.220296 0.316957 Cr\n0.563630 0.779704 0.683043 Cr\n0.430476 0.749136 0.000963 B\n0.569524 0.250864 0.999037 B\n0.930476 0.250864 0.499037 B\n0.069524 0.749136 0.500963 B\n0.869867 0.440895 0.087761 O\n0.130133 0.559105 0.912239 O\n0.369867 0.559105 0.412239 O\n0.630133 0.440895 0.587761 O\n0.378995 0.598138 0.001580 O\n0.621005 0.401862 0.998420 O\n0.878995 0.401862 0.498420 O\n0.121005 0.598138 0.501580 O\n0.768891 0.900267 0.492139 O\n0.231109 0.099733 0.507861 O\n0.268891 0.099733 0.007861 O\n0.731109 0.900267 0.992139 O\n0.631885 0.949813 0.242104 O\n0.368115 0.050187 0.757896 O\n0.131885 0.050187 0.257896 O\n0.868115 0.949813 0.742104 O\n0.936741 0.868377 0.047278 O\n0.063259 0.131623 0.952722 O\n0.436741 0.131623 0.452722 O\n0.563259 0.868377 0.547278 O\n0.857383 0.706799 0.249080 O\n0.142617 0.293201 0.750920 O\n0.357383 0.293201 0.250920 O\n0.642617 0.706799 0.749080 O\n0.144856 0.797489 0.119843 O\n0.855144 0.202511 0.880157 O\n0.644856 0.202511 0.380157 O\n0.355144 0.797489 0.619843 O\n0.739148 0.432625 0.201302 O\n0.260852 0.567375 0.798698 O\n0.239148 0.567375 0.298698 O\n0.760852 0.432625 0.701302 O\n0.542695 0.634912 0.404558 O\n0.457305 0.365088 0.595442 O\n0.042695 0.365088 0.095442 O\n0.957305 0.634912 0.904558 O\n0.002494 0.586562 0.224347 O\n0.997506 0.413438 0.775653 O\n0.502494 0.413438 0.275653 O\n0.497506 0.586562 0.724347 O\n0.327259 0.891497 0.217454 O\n0.672741 0.108503 0.782546 O\n0.827259 0.108503 0.282546 O\n0.172741 0.891497 0.717454 O\n0.609688 0.679779 0.124869 O\n0.390312 0.320221 0.875131 O\n0.109688 0.320221 0.375131 O\n0.890312 0.679779 0.624869 O\n0.969205 0.987132 0.203768 O\n0.030795 0.012868 0.796232 O\n0.469205 0.012868 0.296232 O\n0.530795 0.987132 0.703768 O\n0.420262 0.837633 0.072847 O\n0.579738 0.162367 0.927153 O\n0.920262 0.162367 0.427153 O\n0.079738 0.837633 0.572847 O\n0.516822 0.194457 0.077742 O\n0.483178 0.805543 0.922258 O\n0.016822 0.805543 0.422258 O\n0.983178 0.194457 0.577742 O\n0.740384 0.629544 0.372791 O\n0.259616 0.370456 0.627209 O\n0.240384 0.370456 0.127209 O\n0.759616 0.629544 0.872791 O\n0.262579 0.833658 0.408106 O\n0.737421 0.166342 0.591894 O\n0.762579 0.166342 0.091894 O\n0.237421 0.833658 0.908106 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"La",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-La-O",
"density": 5.444562088734007,
"density_atomic": 0.06513526892083091,
"volume": 1658.0878806421956,
"volume_molar": 9.245591305256834,
"formula_full": "La28 Cr8 B4 O68",
"formula_reduced": "La7Cr2BO17",
"formula_anonymous": "AB2C7D17",
"energy": -938.18910948,
"energy_per_atom": -8.686936198888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -875.4811094799999,
"band_gap": 1.2771000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2864511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.198000Z",
"spacegroup": 14
},
{
"id": "mp-705713",
"created_at": "2022-09-04T14:43:41.040981Z",
"structure_string": "Bi14 W1 O24\n1.0\n-8.919163 0.000000 0.000000\n-0.003731 -8.920701 0.000000\n4.417796 4.446862 8.592973\nBi W O\n14 1 24\ndirect\n0.060372 0.867594 0.340251 Bi\n0.530771 0.946169 0.666965 Bi\n0.658431 0.655288 0.317081 Bi\n0.132890 0.727639 0.668326 Bi\n0.556584 0.782931 0.001814 Bi\n0.283574 0.477018 0.345641 Bi\n0.725807 0.533413 0.668248 Bi\n0.214982 0.558278 0.001094 Bi\n0.867422 0.282888 0.338868 Bi\n0.341249 0.341515 0.679624 Bi\n0.779625 0.439784 0.998720 Bi\n0.477394 0.064287 0.345713 Bi\n0.943949 0.134057 0.664775 Bi\n0.436803 0.214384 0.996882 Bi\n0.023164 0.025109 0.041796 W\n0.974609 0.799288 0.974995 O\n0.672690 0.003000 0.506833 O\n0.457146 0.762562 0.158035 O\n0.759215 0.700765 0.159066 O\n0.998678 0.829926 0.501490 O\n0.380293 0.889562 0.770060 O\n0.119240 0.617613 0.235483 O\n0.503154 0.674159 0.502897 O\n0.397380 0.460450 0.159521 O\n0.698164 0.404537 0.160402 O\n0.174677 0.511797 0.509346 O\n0.823711 0.503345 0.496419 O\n0.300578 0.604742 0.843016 O\n0.599326 0.540752 0.840572 O\n0.832760 0.107660 0.987393 O\n0.506580 0.333702 0.509457 O\n0.884548 0.383460 0.768181 O\n0.619971 0.118112 0.235218 O\n0.132411 0.126364 0.253016 O\n0.996513 0.173375 0.502452 O\n0.239843 0.302453 0.839403 O\n0.535902 0.241511 0.835343 O\n0.330706 0.001052 0.504505 O\n0.157389 0.074958 0.968100 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 8.484957645241021,
"density_atomic": 0.057042437583212605,
"volume": 683.701497557979,
"volume_molar": 10.55729911824858,
"formula_full": "Bi14 W1 O24",
"formula_reduced": "Bi14WO24",
"formula_anonymous": "AB14C24",
"energy": -252.70437493,
"energy_per_atom": -6.479599357179487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.77837493,
"band_gap": 2.5441000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.778000Z",
"spacegroup": 1
},
{
"id": "mp-1226947",
"created_at": "2022-09-04T14:43:41.045736Z",
"structure_string": "Ce4 Bi8 Pd3\n1.0\n4.675261 0.000000 0.000000\n0.000000 4.675261 0.000000\n0.000000 0.000000 19.209344\nCe Bi Pd\n4 8 3\ndirect\n0.500000 0.000000 0.111716 Ce\n0.500000 0.000000 0.616293 Ce\n0.000000 0.500000 0.888284 Ce\n0.000000 0.500000 0.383707 Ce\n0.500000 0.000000 0.920143 Bi\n0.500000 0.000000 0.412539 Bi\n0.000000 0.500000 0.079857 Bi\n0.000000 0.500000 0.587461 Bi\n0.500000 0.500000 0.750640 Bi\n0.500000 0.500000 0.249360 Bi\n0.000000 0.000000 0.750465 Bi\n0.000000 0.000000 0.249535 Bi\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Bi",
"Pd"
],
"chemical_system": "Bi-Ce-Pd",
"density": 10.090945319603087,
"density_atomic": 0.03572456947466255,
"volume": 419.8790977911901,
"volume_molar": 16.85714019386901,
"formula_full": "Ce4 Bi8 Pd3",
"formula_reduced": "Ce4Bi8Pd3",
"formula_anonymous": "A3B4C8",
"energy": -79.93324532,
"energy_per_atom": -5.328883021333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.93324532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5917275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.488000Z",
"spacegroup": 115
},
{
"id": "mp-1223084",
"created_at": "2022-09-04T14:43:41.062358Z",
"structure_string": "La1 Ga2 Pt3\n1.0\n2.823246 -4.890005 0.000000\n2.823246 4.890005 0.000000\n0.000000 0.000000 4.085477\nLa Ga Pt\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ga",
"Pt"
],
"chemical_system": "Ga-La-Pt",
"density": 12.712550346353153,
"density_atomic": 0.05318883280826685,
"volume": 112.80563387485076,
"volume_molar": 11.322190095256259,
"formula_full": "La1 Ga2 Pt3",
"formula_reduced": "LaGa2Pt3",
"formula_anonymous": "AB2C3",
"energy": -34.7383542,
"energy_per_atom": -5.789725700000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.7383542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.750000Z",
"spacegroup": 191
},
{
"id": "mp-1096747",
"created_at": "2022-09-04T14:43:41.068150Z",
"structure_string": "Zn1 Ge1 Rh2\n1.0\n-4.759441 5.107124 7.225053\n4.759441 -5.107124 7.225053\n4.759441 5.107124 -7.225053\nZn Ge Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ge\n0.000000 0.266741 0.266741 Rh\n0.000000 0.733259 0.733259 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Zn",
"density": 0.8128256081903343,
"density_atomic": 0.005694119964574411,
"volume": 702.4790529328034,
"volume_molar": 105.76069344282082,
"formula_full": "Zn1 Ge1 Rh2",
"formula_reduced": "ZnGeRh2",
"formula_anonymous": "ABC2",
"energy": -12.95026724,
"energy_per_atom": -3.23756681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.95026724,
"band_gap": 0.4298000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.279000Z",
"spacegroup": 71
},
{
"id": "mp-1219931",
"created_at": "2022-09-04T14:43:41.079386Z",
"structure_string": "Pr2 Al1 Zn1\n1.0\n3.704465 0.000000 0.000000\n0.000000 3.704465 0.000000\n0.000000 0.000000 7.600047\nPr Al Zn\n2 1 1\ndirect\n0.500000 0.500000 0.254116 Pr\n0.500000 0.500000 0.745884 Pr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Zn"
],
"chemical_system": "Al-Pr-Zn",
"density": 5.957888715578818,
"density_atomic": 0.038352415477282555,
"volume": 104.295908099174,
"volume_molar": 15.702115981631248,
"formula_full": "Pr2 Al1 Zn1",
"formula_reduced": "Pr2AlZn",
"formula_anonymous": "ABC2",
"energy": -15.8790481,
"energy_per_atom": -3.969762025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.8790481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.146000Z",
"spacegroup": 123
},
{
"id": "mp-1225856",
"created_at": "2022-09-04T14:43:41.151243Z",
"structure_string": "Cs2 V2 W2 O12\n1.0\n-3.561770 3.682192 5.127471\n3.561770 -3.682192 5.127471\n3.561770 3.682192 -5.127471\nCs V W O\n2 2 2 12\ndirect\n0.373277 0.623277 0.750000 Cs\n0.626723 0.376723 0.250000 Cs\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.315705 0.065705 0.250000 O\n0.946002 0.696002 0.250000 O\n0.306969 0.686066 0.243140 O\n0.942926 0.063828 0.256860 O\n0.306969 0.063828 0.620903 O\n0.942926 0.686066 0.879097 O\n0.684295 0.934295 0.750000 O\n0.053998 0.303998 0.750000 O\n0.693031 0.313934 0.756860 O\n0.057074 0.936172 0.743140 O\n0.693031 0.936172 0.379097 O\n0.057074 0.313934 0.120903 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"V",
"W",
"O"
],
"chemical_system": "Cs-O-V-W",
"density": 5.724862899741413,
"density_atomic": 0.06691708269475359,
"volume": 268.98961035268246,
"volume_molar": 8.999407202896705,
"formula_full": "Cs2 V2 W2 O12",
"formula_reduced": "CsVWO6",
"formula_anonymous": "ABCD6",
"energy": -146.83631018,
"energy_per_atom": -8.157572787777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.31631018,
"band_gap": 1.787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.889000Z",
"spacegroup": 74
},
{
"id": "mp-31518",
"created_at": "2022-09-04T14:43:42.860148Z",
"structure_string": "Nb2 Co2 O8\n1.0\n1.920297 6.128864 0.000000\n-1.920297 6.128864 0.000000\n0.000000 2.011855 6.235058\nNb Co O\n2 2 8\ndirect\n0.104782 0.104782 0.761979 Nb\n0.895218 0.895218 0.238021 Nb\n0.795920 0.795920 0.828095 Co\n0.204080 0.204080 0.171905 Co\n0.942975 0.942975 0.863781 O\n0.057025 0.057025 0.136219 O\n0.737212 0.737212 0.137261 O\n0.141634 0.141634 0.472384 O\n0.644072 0.644072 0.798373 O\n0.858366 0.858366 0.527616 O\n0.262788 0.262788 0.862739 O\n0.355928 0.355928 0.201627 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O",
"density": 4.884121508771203,
"density_atomic": 0.08176404428457205,
"volume": 146.76377746476348,
"volume_molar": 7.365267719684347,
"formula_full": "Nb2 Co2 O8",
"formula_reduced": "NbCoO4",
"formula_anonymous": "ABC4",
"energy": -101.17892522,
"energy_per_atom": -8.431577101666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.40692522,
"band_gap": 1.5819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.545000Z",
"spacegroup": 12
},
{
"id": "mp-1196582",
"created_at": "2022-09-04T14:43:40.831597Z",
"structure_string": "K8 U8 Cr8 O60 F8\n1.0\n0.000000 9.576827 0.000000\n0.223695 0.000000 13.110806\n13.170063 0.000000 -2.912066\nK U Cr O F\n8 8 8 60 8\ndirect\n0.850374 0.074525 0.419417 K\n0.350374 0.425475 0.580583 K\n0.149626 0.925475 0.580583 K\n0.649626 0.574525 0.419417 K\n0.120503 0.673825 0.018077 K\n0.620503 0.826175 0.981923 K\n0.879497 0.326175 0.981923 K\n0.379497 0.173825 0.018077 K\n0.176074 0.931007 0.253580 U\n0.676074 0.568993 0.746420 U\n0.823926 0.068993 0.746420 U\n0.323926 0.431007 0.253580 U\n0.810425 0.790103 0.252362 U\n0.310425 0.709897 0.747638 U\n0.189575 0.209897 0.747638 U\n0.689575 0.290103 0.252362 U\n0.952396 0.518784 0.224935 Cr\n0.452396 0.981216 0.775065 Cr\n0.047604 0.481216 0.775065 Cr\n0.547604 0.018784 0.224935 Cr\n0.063007 0.208924 0.220660 Cr\n0.563007 0.291076 0.779340 Cr\n0.936993 0.791076 0.779340 Cr\n0.436993 0.708924 0.220660 Cr\n0.133280 0.973770 0.387967 O\n0.633280 0.526230 0.612033 O\n0.866720 0.026230 0.612033 O\n0.366720 0.473770 0.387967 O\n0.207153 0.884820 0.119293 O\n0.707153 0.615180 0.880707 O\n0.792847 0.115180 0.880707 O\n0.292847 0.384820 0.119293 O\n0.816812 0.846459 0.387301 O\n0.316812 0.653541 0.612699 O\n0.183188 0.153541 0.612699 O\n0.683188 0.346459 0.387301 O\n0.808948 0.738892 0.116795 O\n0.308948 0.761108 0.883205 O\n0.191052 0.261108 0.883205 O\n0.691052 0.238892 0.116795 O\n0.863729 0.625041 0.284704 O\n0.363729 0.874959 0.715296 O\n0.136271 0.374959 0.715296 O\n0.636271 0.125041 0.284704 O\n0.105745 0.510538 0.282138 O\n0.605745 0.989462 0.717862 O\n0.894255 0.489462 0.717862 O\n0.394255 0.010538 0.282138 O\n0.856542 0.412166 0.228430 O\n0.356542 0.087834 0.771570 O\n0.143458 0.587834 0.771570 O\n0.643458 0.912166 0.228430 O\n0.980671 0.524648 0.108002 O\n0.480671 0.975352 0.891998 O\n0.019329 0.475352 0.891998 O\n0.519329 0.024648 0.108002 O\n0.164598 0.304929 0.283923 O\n0.664598 0.195071 0.716077 O\n0.835402 0.695071 0.716077 O\n0.335402 0.804929 0.283923 O\n0.903935 0.212143 0.275908 O\n0.403935 0.287857 0.724092 O\n0.096065 0.787857 0.724092 O\n0.596065 0.712143 0.275908 O\n0.140143 0.094543 0.223167 O\n0.640143 0.405457 0.776833 O\n0.859857 0.905457 0.776833 O\n0.359857 0.594543 0.223167 O\n0.048466 0.221715 0.104577 O\n0.548466 0.278285 0.895423 O\n0.951534 0.778285 0.895423 O\n0.451534 0.721715 0.104577 O\n0.350934 0.510044 0.963095 O\n0.850934 0.989956 0.036905 O\n0.649066 0.489956 0.036905 O\n0.149066 0.010044 0.963095 O\n0.522620 0.044124 0.503092 O\n0.022620 0.455876 0.496908 O\n0.477380 0.955876 0.496908 O\n0.977380 0.544124 0.503092 O\n0.864874 0.283865 0.551683 O\n0.364874 0.216135 0.448317 O\n0.135126 0.716135 0.448317 O\n0.635126 0.783865 0.551683 O\n0.053971 0.773410 0.245363 F\n0.553971 0.726590 0.754637 F\n0.946029 0.226590 0.754637 F\n0.446029 0.273410 0.245363 F\n0.930714 0.942947 0.231381 F\n0.430714 0.557053 0.768619 F\n0.069286 0.057053 0.768619 F\n0.569286 0.442947 0.231381 F\n",
"nsites": 92,
"nelements": 5,
"elements": [
"K",
"U",
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-K-O-U",
"density": 3.746445980023569,
"density_atomic": 0.055426008860594775,
"volume": 1659.8705533965945,
"volume_molar": 10.865189256449337,
"formula_full": "K8 U8 Cr8 O60 F8",
"formula_reduced": "K2U2Cr2O15F2",
"formula_anonymous": "A2B2C2D2E15",
"energy": -659.1269529399999,
"energy_per_atom": -7.164423401521738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.77895294,
"band_gap": 0.7156,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.608000Z",
"spacegroup": 14
},
{
"id": "mp-1217051",
"created_at": "2022-09-04T14:43:40.834044Z",
"structure_string": "Tm4 Fe34 C3\n1.0\n4.305205 2.470163 4.124735\n-4.276318 2.429260 4.119264\n-0.041808 -9.836648 8.266485\nTm Fe C\n4 34 3\ndirect\n0.663569 0.655053 0.327940 Tm\n0.661233 0.660790 0.826610 Tm\n0.336431 0.344947 0.172060 Tm\n0.338767 0.339210 0.673390 Tm\n0.341963 0.345428 0.426276 Fe\n0.343912 0.342918 0.923913 Fe\n0.342573 0.850560 0.172260 Fe\n0.344288 0.848934 0.673133 Fe\n0.852272 0.344842 0.172763 Fe\n0.848079 0.344851 0.673007 Fe\n0.658037 0.654572 0.073724 Fe\n0.656088 0.657082 0.576087 Fe\n0.657427 0.149440 0.327740 Fe\n0.655712 0.151066 0.826867 Fe\n0.147728 0.655158 0.327237 Fe\n0.151921 0.655149 0.826993 Fe\n0.901697 0.903764 0.452525 Fe\n0.905316 0.904253 0.950400 Fe\n0.098303 0.096236 0.047475 Fe\n0.094684 0.095747 0.549600 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.998791 0.499952 0.500466 Fe\n0.001209 0.500048 0.999534 Fe\n0.500584 0.997478 0.998929 Fe\n0.499416 0.002522 0.501071 Fe\n0.284383 0.715664 0.500220 Fe\n0.284202 0.715827 0.999890 Fe\n0.715880 0.999322 0.141853 Fe\n0.707487 0.000167 0.647399 Fe\n0.001340 0.291845 0.354366 Fe\n0.999236 0.292966 0.852989 Fe\n0.284120 0.000678 0.358147 Fe\n0.292513 0.999833 0.852601 Fe\n0.998660 0.708155 0.145634 Fe\n0.000764 0.707034 0.647011 Fe\n0.715617 0.284336 0.999780 Fe\n0.715798 0.284173 0.500110 Fe\n0.498970 0.499106 0.999484 C\n0.501030 0.500894 0.500516 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tm",
"density": 8.3087378738647,
"density_atomic": 0.07858620123774354,
"volume": 521.7200902225114,
"volume_molar": 7.6631020015606435,
"formula_full": "Tm4 Fe34 C3",
"formula_reduced": "Tm4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -335.96362348,
"energy_per_atom": -8.19423471902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.96362348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 73.3904484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.138000Z",
"spacegroup": 2
},
{
"id": "mp-581533",
"created_at": "2022-09-04T14:43:40.797493Z",
"structure_string": "Cs28 In16 Bi24\n1.0\n10.454297 0.000000 0.000000\n-0.045260 10.497275 0.000000\n-0.425700 -2.267037 28.152236\nCs In Bi\n28 16 24\ndirect\n0.518904 0.473928 0.075349 Cs\n0.625939 0.196591 0.178308 Cs\n0.954799 0.339722 0.088638 Cs\n0.301847 0.147983 0.419119 Cs\n0.481096 0.526072 0.924651 Cs\n0.817609 0.571956 0.329469 Cs\n0.374061 0.803409 0.821692 Cs\n0.747870 0.906758 0.256588 Cs\n0.982670 0.256503 0.249980 Cs\n0.252130 0.093242 0.743412 Cs\n0.100297 0.744700 0.584493 Cs\n0.881476 0.305785 0.768300 Cs\n0.182391 0.428044 0.670531 Cs\n0.899703 0.255300 0.415507 Cs\n0.716052 0.900807 0.911517 Cs\n0.653668 0.929540 0.415123 Cs\n0.832044 0.299894 0.928396 Cs\n0.045201 0.660278 0.911362 Cs\n0.017330 0.743497 0.750020 Cs\n0.283948 0.099193 0.088483 Cs\n0.520975 0.488392 0.425893 Cs\n0.675447 0.967175 0.737803 Cs\n0.479025 0.511608 0.574107 Cs\n0.346332 0.070460 0.584877 Cs\n0.698153 0.852017 0.580881 Cs\n0.324553 0.032825 0.262197 Cs\n0.118524 0.694215 0.231700 Cs\n0.167956 0.700106 0.071604 Cs\n0.772628 0.757209 0.128337 In\n0.450149 0.139553 0.958836 In\n0.901641 0.962962 0.035339 In\n0.499018 0.602479 0.204561 In\n0.965375 0.107715 0.537343 In\n0.134221 0.537628 0.454855 In\n0.549851 0.860447 0.041164 In\n0.865779 0.462372 0.545145 In\n0.500982 0.397521 0.795439 In\n0.235957 0.732215 0.364754 In\n0.416917 0.412612 0.294246 In\n0.098359 0.037038 0.964661 In\n0.764043 0.267785 0.635246 In\n0.034625 0.892285 0.462657 In\n0.227372 0.242791 0.871663 In\n0.583083 0.587388 0.705754 In\n0.610414 0.228202 0.322979 Bi\n0.863110 0.645438 0.466239 Bi\n0.308307 0.778812 0.470682 Bi\n0.304491 0.388578 0.191741 Bi\n0.777865 0.539731 0.189855 Bi\n0.222135 0.460269 0.810145 Bi\n0.479894 0.707419 0.308539 Bi\n0.389586 0.771798 0.677021 Bi\n0.215148 0.312488 0.979965 Bi\n0.136890 0.354562 0.533761 Bi\n0.655201 0.132501 0.037420 Bi\n0.025872 0.921990 0.356067 Bi\n0.974128 0.078010 0.643933 Bi\n0.165520 0.449323 0.351100 Bi\n0.784852 0.687512 0.020035 Bi\n0.834480 0.550677 0.648900 Bi\n0.695509 0.611422 0.808259 Bi\n0.344799 0.867499 0.962580 Bi\n0.520106 0.292581 0.691461 Bi\n0.509428 0.162449 0.854494 Bi\n0.039654 0.024958 0.859181 Bi\n0.490572 0.837551 0.145506 Bi\n0.960346 0.975042 0.140819 Bi\n0.691693 0.221188 0.529318 Bi\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cs",
"In",
"Bi"
],
"chemical_system": "Bi-Cs-In",
"density": 5.683330061503176,
"density_atomic": 0.02201023145475508,
"volume": 3089.47228200589,
"volume_molar": 27.360642582879244,
"formula_full": "Cs28 In16 Bi24",
"formula_reduced": "Cs7(In2Bi3)2",
"formula_anonymous": "A4B6C7",
"energy": -185.28976449,
"energy_per_atom": -2.724849477794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.28976449,
"band_gap": 0.3083,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0572049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.926000Z",
"spacegroup": 2
}
]
}