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{
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{
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{
"id": "mp-540582",
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"structure_string": "Ca4 Cr8 O16\n1.0\n5.138117 0.000017 0.000025\n0.000020 5.982896 -0.000012\n0.000055 -0.000023 11.167432\nCa Cr O\n4 8 16\ndirect\n0.852687 0.250009 0.750004 Ca\n0.147302 0.750010 0.250028 Ca\n0.537671 0.250009 0.249979 Ca\n0.462355 0.750007 0.750003 Ca\n0.507767 0.749875 0.009050 Cr\n0.492400 0.249895 0.990945 Cr\n0.999891 0.500180 0.500012 Cr\n0.999970 0.000070 0.499997 Cr\n0.507549 0.750133 0.490965 Cr\n0.492289 0.250088 0.509039 Cr\n0.000046 0.999926 0.999993 Cr\n0.000088 0.499813 0.000004 Cr\n0.844779 0.750126 0.401452 O\n0.844970 0.749866 0.098570 O\n0.155109 0.250127 0.598539 O\n0.155150 0.249866 0.901434 O\n0.178338 0.750123 0.590072 O\n0.178581 0.749871 0.909949 O\n0.821500 0.250118 0.409920 O\n0.821575 0.249876 0.090050 O\n0.663213 0.503373 0.601215 O\n0.663344 0.996605 0.898778 O\n0.336641 0.003396 0.398776 O\n0.336797 0.496628 0.101227 O\n0.336623 0.496790 0.398780 O\n0.336767 0.003184 0.101222 O\n0.663229 0.996843 0.601202 O\n0.663370 0.503194 0.898795 O\n",
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{
"id": "mp-704186",
"created_at": "2022-09-04T14:40:43.752591Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.387506 0.000000 0.000000\n0.000000 9.999433 0.000000\n0.000000 0.000000 14.367797\nLi Fe P O\n4 16 12 48\ndirect\n0.054812 0.740981 0.250000 Li\n0.445188 0.240981 0.750000 Li\n0.945188 0.259019 0.750000 Li\n0.554812 0.759019 0.250000 Li\n0.858149 0.156697 0.387644 Fe\n0.141851 0.843303 0.612356 Fe\n0.646152 0.057782 0.594637 Fe\n0.353848 0.942218 0.094637 Fe\n0.141851 0.843303 0.887644 Fe\n0.853848 0.557782 0.094637 Fe\n0.146152 0.442218 0.905363 Fe\n0.146152 0.442218 0.594637 Fe\n0.641851 0.656697 0.887644 Fe\n0.646152 0.057782 0.905363 Fe\n0.358149 0.343303 0.387644 Fe\n0.641851 0.656697 0.612356 Fe\n0.853848 0.557782 0.405363 Fe\n0.358149 0.343303 0.112356 Fe\n0.858149 0.156697 0.112356 Fe\n0.353848 0.942218 0.405363 Fe\n0.145332 0.131679 0.573061 P\n0.854668 0.868321 0.426939 P\n0.354668 0.631679 0.073061 P\n0.645332 0.368321 0.926939 P\n0.645332 0.368321 0.573061 P\n0.354668 0.631679 0.426939 P\n0.496079 0.092945 0.250000 P\n0.003921 0.592945 0.750000 P\n0.503921 0.907055 0.750000 P\n0.145332 0.131679 0.926939 P\n0.854668 0.868321 0.073061 P\n0.996079 0.407055 0.250000 P\n0.710628 0.265102 0.852893 O\n0.210628 0.234898 0.852893 O\n0.470129 0.464078 0.608931 O\n0.920258 0.788131 0.985138 O\n0.554788 0.058646 0.750000 O\n0.945212 0.558646 0.250000 O\n0.529871 0.535922 0.391069 O\n0.899837 0.351396 0.158976 O\n0.399837 0.148604 0.158976 O\n0.100163 0.648604 0.658976 O\n0.736760 0.118269 0.250000 O\n0.029871 0.964078 0.108931 O\n0.470129 0.464078 0.891069 O\n0.970129 0.035922 0.608931 O\n0.029871 0.964078 0.391069 O\n0.420258 0.711869 0.514862 O\n0.445212 0.941354 0.250000 O\n0.054788 0.441354 0.750000 O\n0.789372 0.765102 0.352893 O\n0.600163 0.851396 0.841024 O\n0.579742 0.288131 0.485138 O\n0.399837 0.148604 0.341024 O\n0.171505 0.529676 0.449709 O\n0.899837 0.351396 0.341024 O\n0.579742 0.288131 0.014862 O\n0.210628 0.234898 0.647107 O\n0.100163 0.648604 0.841024 O\n0.671505 0.970324 0.449709 O\n0.236760 0.381731 0.250000 O\n0.079742 0.211869 0.014862 O\n0.828495 0.470324 0.949709 O\n0.920258 0.788131 0.514862 O\n0.079742 0.211869 0.485138 O\n0.970129 0.035922 0.891069 O\n0.671505 0.970324 0.050291 O\n0.328495 0.029676 0.949709 O\n0.600163 0.851396 0.658976 O\n0.263240 0.881731 0.750000 O\n0.289372 0.734898 0.352893 O\n0.763240 0.618269 0.750000 O\n0.529871 0.535922 0.108931 O\n0.420258 0.711869 0.985138 O\n0.289372 0.734898 0.147107 O\n0.828495 0.470324 0.550291 O\n0.789372 0.765102 0.147107 O\n0.328495 0.029676 0.550291 O\n0.710628 0.265102 0.647107 O\n0.171505 0.529676 0.050291 O\n",
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"volume": 917.6918593639483,
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"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
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{
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"structure_string": "Ge3 As4\n1.0\n5.513267 0.000000 0.000000\n0.000000 5.513267 0.000000\n0.000000 0.000000 5.513267\nGe As\n3 4\ndirect\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.718000 0.718000 0.718000 As\n0.282000 0.282000 0.718000 As\n0.282000 0.718000 0.282000 As\n0.718000 0.282000 0.282000 As\n",
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{
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"structure_string": "Li5 P1 S4 Cl2\n1.0\n3.011963 -5.247138 0.000000\n3.011963 5.247138 0.000000\n0.000000 0.000000 7.212090\nLi P S Cl\n5 1 4 2\ndirect\n0.917328 0.302272 0.245254 Li\n0.302272 0.917328 0.754746 Li\n0.917328 0.302272 0.754746 Li\n0.302272 0.917328 0.245254 Li\n0.624993 0.624993 0.500000 Li\n0.561186 0.561186 0.000000 P\n0.602366 0.921906 0.000000 S\n0.921906 0.602366 0.000000 S\n0.362903 0.362903 0.233545 S\n0.362903 0.362903 0.766455 S\n0.035892 0.682464 0.500000 Cl\n0.682464 0.035892 0.500000 Cl\n",
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{
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"structure_string": "Sr1 Ca3 Al6 Si6 H2 O26\n1.0\n5.640688 0.000000 0.000000\n0.000000 8.951497 0.000000\n0.000000 4.380434 9.377640\nSr Ca Al Si H O\n1 3 6 6 2 26\ndirect\n0.000000 0.407150 0.420196 Sr\n0.500000 0.766894 0.840320 Ca\n0.000000 0.232307 0.160019 Ca\n0.500000 0.605899 0.586259 Ca\n0.000000 0.283124 0.781359 Al\n0.500000 0.716026 0.221259 Al\n0.749874 0.999609 0.000125 Al\n0.250126 0.999609 0.000125 Al\n0.749753 0.999827 0.499695 Al\n0.250247 0.999827 0.499695 Al\n0.500000 0.178066 0.689681 Si\n0.000000 0.822674 0.311364 Si\n0.500000 0.336261 0.953883 Si\n0.000000 0.664436 0.043596 Si\n0.000000 0.678589 0.722206 Si\n0.500000 0.320565 0.275587 Si\n0.000000 0.046472 0.679645 H\n0.500000 0.951874 0.321846 H\n0.000000 0.072245 0.576884 O\n0.500000 0.923160 0.425142 O\n0.761335 0.785504 0.648296 O\n0.263789 0.211045 0.349212 O\n0.736211 0.211045 0.349212 O\n0.238665 0.785504 0.648296 O\n0.000000 0.660104 0.886356 O\n0.500000 0.345183 0.109343 O\n0.748118 0.234652 0.953188 O\n0.247697 0.765113 0.046777 O\n0.752303 0.765113 0.046777 O\n0.251882 0.234652 0.953188 O\n0.500000 0.056859 0.602961 O\n0.000000 0.943091 0.397728 O\n0.500000 0.034278 0.859268 O\n0.000000 0.964501 0.141393 O\n0.735876 0.295593 0.657070 O\n0.237332 0.705074 0.345855 O\n0.762668 0.705074 0.345855 O\n0.264124 0.295593 0.657070 O\n0.000000 0.505500 0.710112 O\n0.500000 0.493410 0.289378 O\n0.000000 0.052877 0.870419 O\n0.500000 0.946409 0.130115 O\n0.500000 0.518181 0.829942 O\n0.000000 0.481031 0.163300 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
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],
"chemical_system": "Al-Ca-H-O-Si-Sr",
"density": 3.3535300128653125,
"density_atomic": 0.0929247435038224,
"volume": 473.5014414991642,
"volume_molar": 6.480664388115619,
"formula_full": "Sr1 Ca3 Al6 Si6 H2 O26",
"formula_reduced": "SrCa3Al6Si6(HO13)2",
"formula_anonymous": "AB2C3D6E6F26",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.42399572,
"band_gap": 4.9056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.834000Z",
"spacegroup": 6
},
{
"id": "mp-1260237",
"created_at": "2022-09-04T14:40:42.206393Z",
"structure_string": "Mg6 Si8 Ag4 O28\n1.0\n3.867991 8.851812 0.000000\n-3.867991 8.851812 0.000000\n0.000000 5.926137 8.409244\nMg Si Ag O\n6 8 4 28\ndirect\n0.055565 0.281855 0.124057 Mg\n0.718145 0.944435 0.375943 Mg\n0.281855 0.055565 0.624057 Mg\n0.388799 0.611201 0.750000 Mg\n0.944435 0.718145 0.875943 Mg\n0.611201 0.388799 0.250000 Mg\n0.567996 0.048090 0.706427 Si\n0.048090 0.567996 0.206427 Si\n0.489828 0.275151 0.110030 Si\n0.275151 0.489828 0.610030 Si\n0.951910 0.432004 0.793573 Si\n0.510172 0.724849 0.889970 Si\n0.724849 0.510172 0.389970 Si\n0.432004 0.951910 0.293573 Si\n0.776600 0.223400 0.750000 Ag\n0.223400 0.776600 0.250000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.802471 0.353355 0.308137 O\n0.961934 0.898031 0.404160 O\n0.475041 0.618611 0.082347 O\n0.898031 0.961934 0.904160 O\n0.209202 0.050375 0.294338 O\n0.089706 0.498404 0.626725 O\n0.618611 0.475041 0.582347 O\n0.949625 0.790798 0.205662 O\n0.910294 0.501596 0.373275 O\n0.577978 0.724095 0.284324 O\n0.038066 0.101969 0.595840 O\n0.790798 0.949625 0.705662 O\n0.501596 0.910294 0.873275 O\n0.353355 0.802471 0.808137 O\n0.724095 0.577978 0.784324 O\n0.050375 0.209202 0.794338 O\n0.950422 0.459734 0.935752 O\n0.422022 0.275905 0.715676 O\n0.540266 0.049578 0.564248 O\n0.275905 0.422022 0.215676 O\n0.498404 0.089706 0.126725 O\n0.101969 0.038066 0.095840 O\n0.459734 0.950422 0.435752 O\n0.524959 0.381389 0.917653 O\n0.049578 0.540266 0.064248 O\n0.381389 0.524959 0.417653 O\n0.646645 0.197529 0.191863 O\n0.197529 0.646645 0.691863 O\n",
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"nelements": 4,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Mg-O-Si",
"density": 3.604492292017761,
"density_atomic": 0.07988279383384396,
"volume": 575.8436553393451,
"volume_molar": 7.53872075697057,
"formula_full": "Mg6 Si8 Ag4 O28",
"formula_reduced": "Mg3Si4(AgO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -319.37006415,
"energy_per_atom": -6.942827481521739,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -300.13406415,
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"total_magnetization": 0.0006524,
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"updated_at": "2021-11-28T01:35:07.511000Z",
"spacegroup": 15
}
]
}