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{
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{
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"structure_string": "Mg8 Si14\n1.0\n3.935244 0.000000 0.000000\n0.000000 7.044586 0.000000\n0.000000 2.229774 13.946258\nMg Si\n8 14\ndirect\n0.500000 0.147383 0.073909 Mg\n0.500000 0.348295 0.494462 Mg\n0.000000 0.148139 0.652481 Mg\n0.000000 0.572048 0.339539 Mg\n0.500000 0.617881 0.151086 Mg\n0.000000 0.497890 0.813433 Mg\n0.000000 0.640229 0.583561 Mg\n0.000000 0.057134 0.423628 Mg\n0.000000 0.455722 0.017514 Si\n0.000000 0.853045 0.026181 Si\n0.500000 0.667489 0.946875 Si\n0.000000 0.169689 0.933295 Si\n0.500000 0.740551 0.445098 Si\n0.500000 0.950661 0.564896 Si\n0.500000 0.148188 0.828122 Si\n0.000000 0.922643 0.191384 Si\n0.500000 0.288800 0.300878 Si\n0.000000 0.880489 0.817273 Si\n0.500000 0.409816 0.688952 Si\n0.000000 0.302562 0.188315 Si\n0.500000 0.934111 0.291241 Si\n0.500000 0.750868 0.724359 Si\n",
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{
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{
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{
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{
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{
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"id": "mp-570241",
"created_at": "2022-09-04T14:46:08.776900Z",
"structure_string": "K24 Pd4 Se80\n1.0\n12.801822 0.000000 0.000000\n0.000000 14.274384 0.000000\n0.000000 0.000000 19.447073\nK Pd Se\n24 4 80\ndirect\n0.000000 0.987422 0.750000 K\n0.000000 0.012578 0.250000 K\n0.500000 0.487422 0.750000 K\n0.500000 0.804247 0.750000 K\n0.353165 0.206275 0.998987 K\n0.000000 0.695753 0.250000 K\n0.000000 0.304247 0.750000 K\n0.000000 0.000000 0.000000 K\n0.146835 0.706275 0.998987 K\n0.500000 0.512578 0.250000 K\n0.500000 0.500000 0.000000 K\n0.853165 0.293725 0.001013 K\n0.500000 0.165115 0.750000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.834885 0.250000 K\n0.500000 0.500000 0.500000 K\n0.146835 0.293725 0.498987 K\n0.646835 0.793725 0.001013 K\n0.000000 0.334885 0.250000 K\n0.000000 0.665115 0.750000 K\n0.646835 0.206275 0.501013 K\n0.853165 0.706275 0.501013 K\n0.500000 0.195753 0.250000 K\n0.353165 0.793725 0.498987 K\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.255193 0.950556 0.877821 Se\n0.189593 0.487205 0.160636 Se\n0.256887 0.368890 0.709601 Se\n0.612938 0.694991 0.604174 Se\n0.561741 0.650362 0.873914 Se\n0.244807 0.450556 0.877821 Se\n0.342352 0.728684 0.126816 Se\n0.887062 0.194991 0.604174 Se\n0.938259 0.150362 0.873914 Se\n0.244807 0.549444 0.377821 Se\n0.689593 0.012795 0.839364 Se\n0.986423 0.484431 0.873674 Se\n0.483636 0.327704 0.878600 Se\n0.983636 0.827704 0.621400 Se\n0.013577 0.484431 0.626326 Se\n0.755193 0.549444 0.122179 Se\n0.191062 0.530440 0.493287 Se\n0.310407 0.012795 0.660636 Se\n0.810407 0.487205 0.339364 Se\n0.189593 0.512795 0.660636 Se\n0.691062 0.030440 0.006713 Se\n0.755193 0.450556 0.622179 Se\n0.310407 0.987205 0.160636 Se\n0.387062 0.694991 0.895826 Se\n0.808938 0.469560 0.506713 Se\n0.513577 0.984431 0.873674 Se\n0.255193 0.049444 0.377821 Se\n0.438259 0.650362 0.626086 Se\n0.808938 0.530440 0.006713 Se\n0.516364 0.327704 0.621400 Se\n0.191062 0.469560 0.993287 Se\n0.728083 0.394196 0.173248 Se\n0.228083 0.105804 0.826752 Se\n0.438259 0.349638 0.126086 Se\n0.486423 0.015569 0.126326 Se\n0.771917 0.105804 0.673248 Se\n0.243113 0.131110 0.209601 Se\n0.728083 0.605804 0.673248 Se\n0.342352 0.271316 0.626816 Se\n0.271917 0.605804 0.826752 Se\n0.486423 0.984431 0.626326 Se\n0.842352 0.228684 0.373184 Se\n0.016364 0.172296 0.378600 Se\n0.689593 0.987205 0.339364 Se\n0.986423 0.515569 0.373674 Se\n0.061741 0.849638 0.126086 Se\n0.756887 0.131110 0.290399 Se\n0.016364 0.827704 0.878600 Se\n0.744807 0.049444 0.122179 Se\n0.691062 0.969560 0.506713 Se\n0.657648 0.728684 0.373184 Se\n0.157648 0.771316 0.626816 Se\n0.112938 0.805009 0.395826 Se\n0.013577 0.515569 0.126326 Se\n0.271917 0.394196 0.326752 Se\n0.938259 0.849638 0.373914 Se\n0.308938 0.030440 0.493287 Se\n0.810407 0.512795 0.839364 Se\n0.061741 0.150362 0.626086 Se\n0.771917 0.894196 0.173248 Se\n0.228083 0.894196 0.326752 Se\n0.112938 0.194991 0.895826 Se\n0.983636 0.172296 0.121400 Se\n0.744807 0.950556 0.622179 Se\n0.756887 0.868890 0.790399 Se\n0.887062 0.805009 0.104174 Se\n0.612938 0.305009 0.104174 Se\n0.561741 0.349638 0.373914 Se\n0.657648 0.271316 0.873184 Se\n0.243113 0.868890 0.709601 Se\n0.842352 0.771316 0.873184 Se\n0.513577 0.015569 0.373674 Se\n0.483636 0.672296 0.378600 Se\n0.516364 0.672296 0.121400 Se\n0.157648 0.228684 0.126816 Se\n0.256887 0.631110 0.209601 Se\n0.308938 0.969560 0.993287 Se\n0.743113 0.631110 0.290399 Se\n0.743113 0.368890 0.790399 Se\n0.387062 0.305009 0.395826 Se\n",
"nsites": 108,
"nelements": 3,
"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 3.5890075021210035,
"density_atomic": 0.030390675336430525,
"volume": 3553.7216203463586,
"volume_molar": 19.81575168479727,
"formula_full": "K24 Pd4 Se80",
"formula_reduced": "K6PdSe20",
"formula_anonymous": "AB6C20",
"energy": -418.51729856,
"energy_per_atom": -3.8751601718518516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.75729856,
"band_gap": 0.9558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.560000Z",
"spacegroup": 60
},
{
"id": "mp-30952",
"created_at": "2022-09-04T14:46:08.750278Z",
"structure_string": "Ga2 Cl6\n1.0\n3.742995 6.250777 0.000000\n-3.742995 6.250777 0.000000\n0.000000 4.416121 5.995048\nGa Cl\n2 6\ndirect\n0.344749 0.344749 0.084305 Ga\n0.655251 0.655251 0.915695 Ga\n0.278747 0.721253 0.000000 Cl\n0.721253 0.278747 0.000000 Cl\n0.689436 0.689436 0.164912 Cl\n0.310564 0.310564 0.835088 Cl\n0.813092 0.813092 0.569365 Cl\n0.186908 0.186908 0.430635 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.0845779651366794,
"density_atomic": 0.028517672301736057,
"volume": 280.52780449100635,
"volume_molar": 21.117224071732505,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy": -29.69042461,
"energy_per_atom": -3.71130307625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.00642461,
"band_gap": 4.1775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.990000Z",
"spacegroup": 12
}
]
}