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{
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{
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"created_at": "2022-09-04T14:48:21.939637Z",
"structure_string": "La2 As4 Au2\n1.0\n0.000000 2.960359 10.495935\n2.938338 0.000000 10.495935\n2.938338 2.960359 0.000000\nLa As Au\n2 4 2\ndirect\n0.111222 0.125712 0.888778 La\n0.874288 0.888778 0.125712 La\n0.331219 0.345343 0.668781 As\n0.654657 0.668781 0.345343 As\n0.506774 0.493226 0.061715 As\n0.938285 0.061715 0.493226 As\n0.750127 0.749873 0.749873 Au\n0.250127 0.249873 0.249873 Au\n",
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{
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{
"id": "mp-10756",
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"structure_string": "V1 Fe1 Sb1\n1.0\n0.000000 3.038131 3.038131\n3.038131 0.000000 3.038131\n3.038131 3.038131 0.000000\nV Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Sb\n",
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{
"id": "mp-1178510",
"created_at": "2022-09-04T14:48:22.002165Z",
"structure_string": "Ba1 Pd1 O3\n1.0\n4.128267 0.000000 0.000000\n0.000000 4.128267 0.000000\n0.000000 0.000000 4.128267\nBa Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-23356",
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"structure_string": "Bi16 B8 O36\n1.0\n6.657706 0.000000 0.000000\n0.000000 11.215842 0.000000\n0.000000 0.060314 11.275462\nBi B O\n16 8 36\ndirect\n0.937534 0.019830 0.344169 Bi\n0.437534 0.480170 0.655831 Bi\n0.062466 0.980170 0.655831 Bi\n0.562466 0.519830 0.344169 Bi\n0.924049 0.340884 0.502819 Bi\n0.424049 0.159116 0.497181 Bi\n0.075951 0.659116 0.497181 Bi\n0.575951 0.840884 0.502819 Bi\n0.548067 0.009738 0.803975 Bi\n0.048067 0.490262 0.196025 Bi\n0.451933 0.990262 0.196025 Bi\n0.951933 0.509738 0.803975 Bi\n0.982434 0.152703 0.991534 Bi\n0.482434 0.347297 0.008466 Bi\n0.017566 0.847297 0.008466 Bi\n0.517566 0.652703 0.991534 Bi\n0.754757 0.244584 0.223951 B\n0.254757 0.255416 0.776049 B\n0.245243 0.755416 0.776049 B\n0.745243 0.744584 0.223951 B\n0.736382 0.233859 0.751661 B\n0.236382 0.266141 0.248339 B\n0.263618 0.766141 0.248339 B\n0.763618 0.733859 0.751661 B\n0.813930 0.340833 0.710876 O\n0.313930 0.159167 0.289124 O\n0.186070 0.659167 0.289124 O\n0.686070 0.840833 0.710876 O\n0.821809 0.220463 0.338366 O\n0.321809 0.279537 0.661634 O\n0.738143 0.147942 0.146348 O\n0.178191 0.779537 0.661634 O\n0.902626 0.891064 0.498734 O\n0.402626 0.608936 0.501266 O\n0.097374 0.108936 0.501266 O\n0.597374 0.391064 0.498734 O\n0.898881 0.505451 0.385526 O\n0.398881 0.994549 0.614474 O\n0.101119 0.494549 0.614474 O\n0.601119 0.005451 0.385526 O\n0.835084 0.717089 0.865570 O\n0.335084 0.782911 0.134430 O\n0.164916 0.282911 0.134430 O\n0.664916 0.217089 0.865570 O\n0.841407 0.986682 0.920884 O\n0.341407 0.513318 0.079116 O\n0.158593 0.013318 0.079116 O\n0.658593 0.486682 0.920884 O\n0.790301 0.859532 0.187249 O\n0.290301 0.640468 0.812751 O\n0.209699 0.140468 0.812751 O\n0.709699 0.359532 0.187249 O\n0.771110 0.633879 0.677443 O\n0.271110 0.866121 0.322557 O\n0.228890 0.366121 0.322557 O\n0.728890 0.133879 0.677443 O\n0.761857 0.647942 0.146348 O\n0.261857 0.852058 0.853652 O\n0.238143 0.352058 0.853652 O\n0.678191 0.720463 0.338366 O\n",
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{
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{
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"structure_string": "Mn2 Fe4 O8\n1.0\n5.270211 -0.038973 3.085868\n1.740622 4.933494 3.050368\n0.032836 -0.021649 6.113021\nMn Fe O\n2 4 8\ndirect\n0.123198 0.129057 0.121516 Mn\n0.876795 0.871108 0.878213 Mn\n0.499845 0.499886 0.500032 Fe\n0.499933 0.500042 0.000083 Fe\n0.000110 0.499971 0.499864 Fe\n0.500088 0.999897 0.500067 Fe\n0.733685 0.739635 0.736908 O\n0.266762 0.269117 0.706647 O\n0.261399 0.713619 0.247966 O\n0.707250 0.272779 0.254901 O\n0.738544 0.286532 0.751956 O\n0.292796 0.727187 0.745057 O\n0.266382 0.260337 0.263146 O\n0.733208 0.730838 0.293640 O\n",
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{
"id": "mp-1204665",
"created_at": "2022-09-04T14:48:21.915600Z",
"structure_string": "Re8 C12 Cl12 O24\n1.0\n7.516585 0.000000 0.000000\n0.000000 11.232003 0.000000\n0.000000 0.000000 13.284037\nRe C Cl O\n8 12 12 24\ndirect\n0.001416 0.289591 0.313172 Re\n0.501416 0.710409 0.686828 Re\n0.501416 0.789591 0.186828 Re\n0.001416 0.210409 0.813172 Re\n0.170798 0.142867 0.246030 Re\n0.670798 0.857133 0.753970 Re\n0.670798 0.642867 0.253970 Re\n0.170798 0.357133 0.746030 Re\n0.363604 0.290500 0.382699 C\n0.863604 0.709500 0.617301 C\n0.863604 0.790500 0.117301 C\n0.363604 0.209500 0.882699 C\n0.812814 0.147353 0.170159 C\n0.312814 0.852647 0.829841 C\n0.312814 0.647353 0.329841 C\n0.812814 0.352647 0.670159 C\n0.186715 0.362586 0.132121 C\n0.686715 0.637414 0.867879 C\n0.686715 0.862586 0.367879 C\n0.186715 0.137414 0.632121 C\n0.353232 0.996038 0.127041 Cl\n0.853232 0.003962 0.872959 Cl\n0.853232 0.496038 0.372959 Cl\n0.353232 0.503962 0.627041 Cl\n0.878441 0.200256 0.449436 Cl\n0.378441 0.799744 0.550564 Cl\n0.378441 0.700256 0.050564 Cl\n0.878441 0.299744 0.949436 Cl\n0.127935 0.993188 0.357120 Cl\n0.627935 0.006812 0.642880 Cl\n0.627935 0.493188 0.142880 Cl\n0.127935 0.506812 0.857120 Cl\n0.392299 0.204607 0.324479 O\n0.892299 0.795393 0.675521 O\n0.892299 0.704607 0.175521 O\n0.392299 0.295393 0.824479 O\n0.081503 0.406027 0.195811 O\n0.581503 0.593973 0.804189 O\n0.581503 0.906027 0.304189 O\n0.081503 0.093973 0.695811 O\n0.953208 0.090430 0.156532 O\n0.453208 0.909570 0.843468 O\n0.453208 0.590430 0.343468 O\n0.953208 0.409570 0.656532 O\n0.786514 0.237573 0.223279 O\n0.286514 0.762427 0.776721 O\n0.286514 0.737573 0.276721 O\n0.786514 0.262427 0.723279 O\n0.251736 0.259795 0.128346 O\n0.751736 0.740205 0.871654 O\n0.751736 0.759795 0.371654 O\n0.251736 0.240205 0.628346 O\n0.224485 0.349745 0.393461 O\n0.724485 0.650255 0.606539 O\n0.724485 0.849745 0.106539 O\n0.224485 0.150255 0.893461 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Re",
"density": 3.617439890785049,
"density_atomic": 0.049932138524455,
"volume": 1121.5221629767204,
"volume_molar": 12.060650590902627,
"formula_full": "Re8 C12 Cl12 O24",
"formula_reduced": "Re2C3(ClO2)3",
"formula_anonymous": "A2B3C3D6",
"energy": -404.53168577,
"energy_per_atom": -7.223780103035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.67568577,
"band_gap": 0.8496999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9704155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.385000Z",
"spacegroup": 33
},
{
"id": "mp-15071",
"created_at": "2022-09-04T14:48:21.916792Z",
"structure_string": "Na12 Fe2 Se8\n1.0\n4.678955 -8.104188 0.000000\n4.678955 8.104188 0.000000\n0.000000 0.000000 7.238782\nNa Fe Se\n12 2 8\ndirect\n0.148234 0.851766 0.541557 Na\n0.296468 0.148234 0.041557 Na\n0.851766 0.703532 0.041557 Na\n0.148234 0.296468 0.541557 Na\n0.703532 0.851766 0.541557 Na\n0.851766 0.148234 0.041557 Na\n0.530022 0.469978 0.369938 Na\n0.060043 0.530022 0.869938 Na\n0.469978 0.939957 0.869938 Na\n0.530022 0.060043 0.369938 Na\n0.939957 0.469978 0.369938 Na\n0.469978 0.530022 0.869938 Na\n0.333333 0.666667 0.252791 Fe\n0.666667 0.333333 0.752791 Fe\n0.333333 0.666667 0.595858 Se\n0.666667 0.333333 0.095858 Se\n0.187979 0.812021 0.145022 Se\n0.375957 0.187979 0.645022 Se\n0.812021 0.624043 0.645022 Se\n0.187979 0.375957 0.145022 Se\n0.624043 0.812021 0.145022 Se\n0.812021 0.187979 0.645022 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Fe",
"Se"
],
"chemical_system": "Fe-Na-Se",
"density": 3.083008832044393,
"density_atomic": 0.04007456453090585,
"volume": 548.9766453490321,
"volume_molar": 15.027339237474866,
"formula_full": "Na12 Fe2 Se8",
"formula_reduced": "Na6FeSe4",
"formula_anonymous": "AB4C6",
"energy": -81.42245324999999,
"energy_per_atom": -3.701020602272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64645325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.240000Z",
"spacegroup": 186
}
]
}