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{
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{
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{
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"structure_string": "Li4 Bi8 P4 O24\n1.0\n5.670747 0.000000 0.000000\n0.000000 9.955708 0.000000\n0.000000 9.945230 10.103988\nLi Bi P O\n4 8 4 24\ndirect\n0.243817 0.888597 0.000759 Li\n0.256183 0.888597 0.500759 Li\n0.743817 0.111403 0.499241 Li\n0.756183 0.111403 0.999241 Li\n0.233836 0.857234 0.750422 Bi\n0.734256 0.640872 0.749484 Bi\n0.234256 0.359128 0.750516 Bi\n0.733836 0.142766 0.749578 Bi\n0.266164 0.857234 0.250422 Bi\n0.765744 0.640872 0.249484 Bi\n0.265744 0.359128 0.250516 Bi\n0.766164 0.142766 0.249578 Bi\n0.747781 0.659072 0.998636 P\n0.752219 0.659072 0.498636 P\n0.247781 0.340928 0.501364 P\n0.252219 0.340928 0.001364 P\n0.058914 0.313619 0.937734 O\n0.551357 0.812089 0.933622 O\n0.863904 0.678468 0.889591 O\n0.365253 0.540515 0.890894 O\n0.552220 0.196015 0.851632 O\n0.049841 0.103685 0.852230 O\n0.052220 0.803985 0.648368 O\n0.549841 0.896315 0.647770 O\n0.865253 0.459485 0.609106 O\n0.363904 0.321532 0.610409 O\n0.051357 0.187911 0.566378 O\n0.558914 0.686381 0.562266 O\n0.441086 0.313619 0.437734 O\n0.948643 0.812089 0.433622 O\n0.636096 0.678468 0.389591 O\n0.134747 0.540515 0.390894 O\n0.450159 0.103685 0.352230 O\n0.947780 0.196015 0.351632 O\n0.950159 0.896315 0.147770 O\n0.447780 0.803985 0.148368 O\n0.634747 0.459485 0.109106 O\n0.136096 0.321532 0.110409 O\n0.448643 0.187911 0.066378 O\n0.941086 0.686381 0.062266 O\n",
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{
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"created_at": "2022-09-04T14:39:42.104187Z",
"structure_string": "Tb4 Zn12\n1.0\n4.414665 0.000000 0.000000\n0.000000 6.675789 0.000000\n0.000000 0.000000 10.117097\nTb Zn\n4 12\ndirect\n0.250000 0.279734 0.662531 Tb\n0.250000 0.779734 0.837469 Tb\n0.750000 0.720266 0.337469 Tb\n0.750000 0.220266 0.162531 Tb\n0.250000 0.536238 0.103705 Zn\n0.250000 0.036238 0.396295 Zn\n0.750000 0.463762 0.896295 Zn\n0.750000 0.963762 0.603705 Zn\n0.250000 0.917516 0.148061 Zn\n0.250000 0.417516 0.351939 Zn\n0.750000 0.082484 0.851939 Zn\n0.750000 0.582484 0.648061 Zn\n0.250000 0.216819 0.956892 Zn\n0.250000 0.716819 0.543108 Zn\n0.750000 0.783181 0.043108 Zn\n0.750000 0.283181 0.456892 Zn\n",
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"formula_full": "Tb4 Zn12",
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{
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"created_at": "2022-09-04T14:39:42.104595Z",
"structure_string": "Ba1 Nd1 Co2 O6\n1.0\n3.856199 0.000000 0.000000\n0.000000 3.856199 0.000000\n0.000000 0.000000 7.929951\nBa Nd Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.752742 Co\n0.500000 0.500000 0.247258 Co\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.778123 O\n0.500000 0.000000 0.778123 O\n0.000000 0.500000 0.221877 O\n0.500000 0.000000 0.221877 O\n",
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{
"id": "mp-1203869",
"created_at": "2022-09-04T14:39:42.276004Z",
"structure_string": "La16 Co12 O40\n1.0\n5.581371 0.000000 0.000000\n0.000000 5.478092 0.000000\n0.000000 0.315674 28.246684\nLa Co O\n16 12 40\ndirect\n0.484852 0.492197 0.300853 La\n0.984852 0.007803 0.699147 La\n0.515148 0.507803 0.699147 La\n0.015148 0.992197 0.300853 La\n0.487430 0.003801 0.800380 La\n0.987430 0.496199 0.199620 La\n0.512570 0.996199 0.199620 La\n0.012570 0.503801 0.800380 La\n0.498031 0.477884 0.432101 La\n0.998031 0.022116 0.567899 La\n0.501969 0.522116 0.567899 La\n0.001969 0.977884 0.432101 La\n0.501700 0.980475 0.932352 La\n0.001700 0.519525 0.067648 La\n0.498300 0.019525 0.067648 La\n0.998300 0.480475 0.932352 La\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.496887 0.497536 0.139452 Co\n0.996887 0.002464 0.860548 Co\n0.503113 0.502464 0.860548 Co\n0.003113 0.997536 0.139452 Co\n0.497381 0.007788 0.639226 Co\n0.997381 0.492212 0.360774 Co\n0.502619 0.992212 0.360774 Co\n0.002619 0.507788 0.639226 Co\n0.218888 0.219823 0.488930 O\n0.718888 0.280177 0.511070 O\n0.781112 0.780177 0.511070 O\n0.281112 0.719823 0.488930 O\n0.292674 0.193806 0.992342 O\n0.792674 0.306194 0.007658 O\n0.707326 0.806194 0.007658 O\n0.207326 0.693806 0.992342 O\n0.440012 0.493534 0.068144 O\n0.940012 0.006466 0.931856 O\n0.559988 0.506466 0.931856 O\n0.059988 0.993534 0.068144 O\n0.428767 0.995502 0.567229 O\n0.928767 0.504498 0.432771 O\n0.571233 0.004498 0.432771 O\n0.071233 0.495502 0.567229 O\n0.247632 0.247240 0.147898 O\n0.747632 0.252760 0.852102 O\n0.752368 0.752760 0.852102 O\n0.252368 0.747240 0.147898 O\n0.245764 0.761201 0.648323 O\n0.745764 0.738799 0.351677 O\n0.754236 0.238799 0.351677 O\n0.254236 0.261201 0.648323 O\n0.550768 0.491499 0.218093 O\n0.050768 0.008501 0.781907 O\n0.449232 0.508501 0.781907 O\n0.949232 0.991499 0.218093 O\n0.554595 0.007706 0.717765 O\n0.054595 0.492294 0.282235 O\n0.445405 0.992294 0.282235 O\n0.945405 0.507706 0.717765 O\n0.252355 0.752896 0.865917 O\n0.752355 0.747104 0.134083 O\n0.747645 0.247104 0.134083 O\n0.247645 0.252896 0.865917 O\n0.254348 0.246448 0.367915 O\n0.754348 0.253552 0.632085 O\n0.745652 0.753552 0.632085 O\n0.245652 0.746448 0.367915 O\n",
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{
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{
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{
"id": "mp-1194919",
"created_at": "2022-09-04T14:39:42.094284Z",
"structure_string": "Eu4 Cu2 H8 S4 O24\n1.0\n6.989047 0.000000 0.000000\n0.000000 6.462081 0.000000\n0.000000 1.591988 10.828596\nEu Cu H S O\n4 2 8 4 24\ndirect\n0.512409 0.082904 0.675018 Eu\n0.012409 0.917096 0.824982 Eu\n0.487591 0.917096 0.324982 Eu\n0.987591 0.082904 0.175018 Eu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.698195 0.756134 0.118469 H\n0.198195 0.243866 0.381531 H\n0.301805 0.243866 0.881531 H\n0.801805 0.756134 0.618469 H\n0.606235 0.726937 0.895513 H\n0.106235 0.273063 0.604487 H\n0.393765 0.273063 0.104487 H\n0.893765 0.726937 0.395513 H\n0.672730 0.358702 0.369260 S\n0.172730 0.641298 0.130740 S\n0.327270 0.641298 0.630740 S\n0.827270 0.358702 0.869260 S\n0.669695 0.900485 0.129939 O\n0.169695 0.099515 0.370061 O\n0.330305 0.099515 0.870061 O\n0.830305 0.900485 0.629939 O\n0.644451 0.875164 0.883471 O\n0.144451 0.124836 0.616529 O\n0.355549 0.124836 0.116529 O\n0.855549 0.875164 0.383471 O\n0.696652 0.251179 0.256928 O\n0.196652 0.748821 0.243072 O\n0.303348 0.748821 0.743072 O\n0.803348 0.251179 0.756928 O\n0.554713 0.203295 0.455140 O\n0.054713 0.796705 0.044860 O\n0.445287 0.796705 0.544860 O\n0.945287 0.203295 0.955140 O\n0.560995 0.551350 0.336084 O\n0.060995 0.448650 0.163916 O\n0.439005 0.448650 0.663916 O\n0.939005 0.551350 0.836084 O\n0.855831 0.397823 0.426179 O\n0.355831 0.602177 0.073821 O\n0.144169 0.602177 0.573821 O\n0.644169 0.397823 0.926179 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-Eu-H-O-S",
"density": 4.26205727219835,
"density_atomic": 0.08587896086402269,
"volume": 489.06041220621097,
"volume_molar": 7.01235867249863,
"formula_full": "Eu4 Cu2 H8 S4 O24",
"formula_reduced": "Eu2CuH4(SO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -297.51497314,
"energy_per_atom": -7.083689836666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.02697314,
"band_gap": 0.1957999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.042000Z",
"spacegroup": 14
},
{
"id": "mp-1073859",
"created_at": "2022-09-04T14:39:42.096359Z",
"structure_string": "Mg6 Si6\n1.0\n4.999705 0.000000 0.000000\n-1.512278 4.799056 0.000000\n-0.813450 -1.011341 9.114649\nMg Si\n6 6\ndirect\n0.463905 0.745462 0.831874 Mg\n0.109077 0.340434 0.167186 Mg\n0.172968 0.896793 0.370651 Mg\n0.902469 0.678823 0.629843 Mg\n0.595382 0.860442 0.166697 Mg\n0.997842 0.219455 0.832970 Mg\n0.461907 0.203698 0.686978 Si\n0.795882 0.118673 0.500391 Si\n0.577675 0.328171 0.997516 Si\n0.008510 0.759450 0.998752 Si\n0.281842 0.459793 0.501421 Si\n0.632358 0.388754 0.315602 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3867819469723726,
"density_atomic": 0.05487077562940485,
"volume": 218.69565105198345,
"volume_molar": 10.97513328529072,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.30363235,
"energy_per_atom": -3.3586360291666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.72963235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.703000Z",
"spacegroup": 1
}
]
}