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{
"id": "mp-1106352",
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"structure_string": "Na6 Mo2 Cl12\n1.0\n3.476347 -6.021210 0.000000\n3.476347 6.021210 0.000000\n0.000000 0.000000 12.323688\nNa Mo Cl\n6 2 12\ndirect\n0.666667 0.333333 0.040882 Na\n0.333333 0.666667 0.540882 Na\n0.333333 0.666667 0.959118 Na\n0.666667 0.333333 0.459118 Na\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n0.318497 0.946791 0.131723 Cl\n0.628294 0.681503 0.131723 Cl\n0.053209 0.371706 0.131723 Cl\n0.371706 0.053209 0.631723 Cl\n0.681503 0.628294 0.631723 Cl\n0.946791 0.318497 0.631723 Cl\n0.681503 0.053209 0.868277 Cl\n0.371706 0.318497 0.868277 Cl\n0.946791 0.628294 0.868277 Cl\n0.628294 0.946791 0.368277 Cl\n0.318497 0.371706 0.368277 Cl\n0.053209 0.681503 0.368277 Cl\n",
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{
"id": "mp-774867",
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"formula_full": "Na10 Ni4 P4 C4 O28",
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{
"id": "mp-769965",
"created_at": "2022-09-04T14:40:14.424120Z",
"structure_string": "Li4 Cr6 Cu2 O16\n1.0\n5.059176 2.925645 0.000000\n-5.059176 2.925645 0.000000\n0.000000 0.071847 9.564713\nLi Cr Cu O\n4 6 2 16\ndirect\n0.663811 0.332443 0.100412 Li\n0.002821 0.002889 0.003460 Li\n0.002889 0.002821 0.503460 Li\n0.332443 0.663811 0.600412 Li\n0.828310 0.655684 0.784441 Cr\n0.334638 0.164017 0.790562 Cr\n0.829285 0.162015 0.791203 Cr\n0.162015 0.829285 0.291203 Cr\n0.655684 0.828310 0.284441 Cr\n0.164017 0.334638 0.290562 Cr\n0.674725 0.336834 0.516902 Cu\n0.336834 0.674725 0.016902 Cu\n0.847370 0.676747 0.394364 O\n0.512206 0.472111 0.664470 O\n0.663674 0.328067 0.897350 O\n0.001539 0.000522 0.686747 O\n0.000522 0.001539 0.186747 O\n0.328918 0.163798 0.389601 O\n0.962833 0.472700 0.665623 O\n0.522317 0.041162 0.667637 O\n0.171534 0.847330 0.893306 O\n0.847330 0.171534 0.393306 O\n0.472700 0.962833 0.165623 O\n0.041162 0.522317 0.167637 O\n0.328067 0.663674 0.397350 O\n0.676747 0.847370 0.894364 O\n0.472111 0.512206 0.164470 O\n0.163798 0.328918 0.889601 O\n",
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"spacegroup": 9
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{
"id": "mp-17381",
"created_at": "2022-09-04T14:40:14.439307Z",
"structure_string": "Y6 Ge8\n1.0\n2.041545 -5.363674 0.000000\n2.041545 5.363674 0.000000\n0.000000 0.000000 14.345064\nY Ge\n6 8\ndirect\n0.045066 0.954934 0.250000 Y\n0.954934 0.045066 0.750000 Y\n0.670482 0.329518 0.596798 Y\n0.329518 0.670482 0.403202 Y\n0.329518 0.670482 0.096798 Y\n0.670482 0.329518 0.903202 Y\n0.773049 0.226951 0.250000 Ge\n0.226951 0.773049 0.750000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.618982 0.381018 0.391478 Ge\n0.381018 0.618982 0.608522 Ge\n0.618982 0.381018 0.108522 Ge\n0.381018 0.618982 0.891478 Ge\n",
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{
"id": "mp-752660",
"created_at": "2022-09-04T14:40:14.439678Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n10.083041 0.000000 0.000000\n0.000000 5.086080 0.000000\n0.000000 5.027524 6.785209\nLi Co Si O\n4 4 4 16\ndirect\n0.140487 0.793038 0.508405 Li\n0.640487 0.206962 0.991595 Li\n0.359513 0.793038 0.008405 Li\n0.859513 0.206962 0.491595 Li\n0.176391 0.301075 0.004473 Co\n0.676391 0.698925 0.495527 Co\n0.323609 0.301075 0.504473 Co\n0.823609 0.698925 0.995527 Co\n0.407181 0.029339 0.272099 Si\n0.907181 0.970661 0.227901 Si\n0.092819 0.029339 0.772099 Si\n0.592819 0.970661 0.727901 Si\n0.624228 0.659606 0.720818 O\n0.825024 0.289201 0.047208 O\n0.850232 0.870554 0.440399 O\n0.066338 0.037063 0.222531 O\n0.566338 0.962937 0.277469 O\n0.350232 0.129446 0.059601 O\n0.325024 0.710799 0.452792 O\n0.124228 0.340394 0.779182 O\n0.875772 0.659606 0.220818 O\n0.674976 0.289201 0.547208 O\n0.649768 0.870554 0.940399 O\n0.433662 0.037063 0.722531 O\n0.933662 0.962937 0.777469 O\n0.149768 0.129446 0.559601 O\n0.174976 0.710799 0.952792 O\n0.375772 0.340394 0.279182 O\n",
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{
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"structure_string": "Sm3 Mg3 Ag3\n1.0\n3.864093 -6.692805 0.000000\n3.864093 6.692805 0.000000\n0.000000 0.000000 4.314463\nSm Mg Ag\n3 3 3\ndirect\n0.000000 0.414507 0.500000 Sm\n0.585493 0.585493 0.500000 Sm\n0.414507 0.000000 0.500000 Sm\n0.000000 0.757460 0.000000 Mg\n0.242540 0.242540 0.000000 Mg\n0.757460 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Ag\n0.666667 0.333333 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
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{
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"structure_string": "Li2 Si2 Bi2 O8\n1.0\n2.567454 -4.446961 0.000000\n2.567454 4.446961 0.000000\n0.000000 0.000000 8.753248\nLi Si Bi O\n2 2 2 8\ndirect\n0.333333 0.666667 0.055485 Li\n0.666667 0.333333 0.555485 Li\n0.333333 0.666667 0.454003 Si\n0.666667 0.333333 0.954003 Si\n0.000000 0.000000 0.174723 Bi\n0.000000 0.000000 0.674723 Bi\n0.047683 0.698488 0.519183 O\n0.333333 0.666667 0.269700 O\n0.650805 0.952317 0.519183 O\n0.301512 0.349195 0.519183 O\n0.349195 0.301512 0.019183 O\n0.666667 0.333333 0.769700 O\n0.698488 0.047683 0.019183 O\n0.952317 0.650805 0.019183 O\n",
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{
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{
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"structure_string": "K2 Sr8 Si16 H34 O58\n1.0\n9.258277 0.000000 0.000000\n0.000000 9.258277 0.000000\n0.000000 0.000000 16.477017\nK Sr Si H O\n2 8 16 34 58\ndirect\n0.000000 0.000000 0.500407 K\n0.500000 0.500000 0.000407 K\n0.391496 0.239206 0.501838 Sr\n0.608504 0.760794 0.501838 Sr\n0.108504 0.739206 0.001838 Sr\n0.891496 0.260794 0.001838 Sr\n0.239206 0.608504 0.501838 Sr\n0.760794 0.391496 0.501838 Sr\n0.739206 0.891496 0.001838 Sr\n0.260794 0.108504 0.001838 Sr\n0.593545 0.281290 0.307664 Si\n0.406455 0.718710 0.307664 Si\n0.906455 0.781290 0.807664 Si\n0.093545 0.218710 0.807664 Si\n0.281290 0.406455 0.307664 Si\n0.718710 0.593545 0.307664 Si\n0.781290 0.093545 0.807664 Si\n0.218710 0.906455 0.807664 Si\n0.406732 0.719123 0.692077 Si\n0.593268 0.280877 0.692077 Si\n0.093268 0.219123 0.192077 Si\n0.906732 0.780877 0.192077 Si\n0.719123 0.593268 0.692077 Si\n0.280877 0.406732 0.692077 Si\n0.219123 0.906732 0.192077 Si\n0.780877 0.093268 0.192077 Si\n0.671956 0.074433 0.409958 H\n0.328044 0.925567 0.409958 H\n0.828044 0.574433 0.909958 H\n0.171956 0.425567 0.909958 H\n0.074433 0.328044 0.409958 H\n0.925567 0.671956 0.409958 H\n0.574433 0.171956 0.909958 H\n0.425567 0.828044 0.909958 H\n0.327159 0.925921 0.590571 H\n0.672841 0.074079 0.590571 H\n0.172841 0.425921 0.090571 H\n0.827159 0.574079 0.090571 H\n0.925921 0.672841 0.590571 H\n0.074079 0.327159 0.590571 H\n0.425921 0.827159 0.090571 H\n0.574079 0.172841 0.090571 H\n0.266845 0.048318 0.646643 H\n0.733155 0.951682 0.646643 H\n0.233155 0.548318 0.146643 H\n0.766845 0.451682 0.146643 H\n0.048318 0.733155 0.646643 H\n0.951682 0.266845 0.646643 H\n0.548318 0.766845 0.146643 H\n0.451682 0.233155 0.146643 H\n0.731613 0.951724 0.354162 H\n0.268387 0.048276 0.354162 H\n0.768387 0.451724 0.854162 H\n0.231613 0.548276 0.854162 H\n0.951724 0.268387 0.354162 H\n0.048276 0.731613 0.354162 H\n0.451724 0.231613 0.854162 H\n0.548276 0.768387 0.854162 H\n0.500000 0.500000 0.437990 H\n0.000000 0.000000 0.937990 H\n0.281917 0.026102 0.589365 O\n0.718083 0.973898 0.589365 O\n0.218083 0.526102 0.089365 O\n0.781917 0.473898 0.089365 O\n0.026102 0.718083 0.589365 O\n0.973898 0.281917 0.589365 O\n0.526102 0.781917 0.089365 O\n0.473898 0.218083 0.089365 O\n0.716975 0.974332 0.411373 O\n0.283025 0.025668 0.411373 O\n0.783025 0.474331 0.911373 O\n0.216975 0.525668 0.911373 O\n0.974332 0.283025 0.411373 O\n0.025668 0.716975 0.411373 O\n0.474331 0.216975 0.911373 O\n0.525668 0.783025 0.911373 O\n0.424203 0.311038 0.280536 O\n0.575797 0.688962 0.280536 O\n0.075797 0.811038 0.780536 O\n0.924203 0.188962 0.780536 O\n0.311038 0.575797 0.280536 O\n0.688962 0.424203 0.280536 O\n0.811038 0.924203 0.780536 O\n0.188962 0.075797 0.780536 O\n0.576194 0.689062 0.718524 O\n0.423806 0.310938 0.718524 O\n0.923806 0.189062 0.218524 O\n0.076194 0.810938 0.218524 O\n0.689062 0.423806 0.718524 O\n0.310938 0.576194 0.718524 O\n0.189062 0.076194 0.218524 O\n0.810938 0.923806 0.218524 O\n0.648437 0.147530 0.250503 O\n0.351563 0.852470 0.250503 O\n0.851563 0.647530 0.750503 O\n0.148437 0.352470 0.750503 O\n0.147530 0.351563 0.250503 O\n0.852470 0.648437 0.250503 O\n0.647530 0.148437 0.750503 O\n0.352470 0.851563 0.750503 O\n0.607383 0.241684 0.402728 O\n0.392617 0.758316 0.402728 O\n0.892617 0.741684 0.902728 O\n0.107383 0.258316 0.902728 O\n0.241684 0.392617 0.402728 O\n0.758316 0.607383 0.402728 O\n0.741684 0.107383 0.902728 O\n0.258316 0.892617 0.902728 O\n0.391679 0.761580 0.597692 O\n0.608321 0.238420 0.597692 O\n0.108321 0.261580 0.097692 O\n0.891679 0.738420 0.097692 O\n0.761580 0.608321 0.597692 O\n0.238420 0.391679 0.597692 O\n0.261580 0.891679 0.097692 O\n0.738420 0.108321 0.097692 O\n0.500000 0.500000 0.497060 O\n0.000000 0.000000 0.997060 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "H-K-O-Si-Sr",
"density": 2.575757197863396,
"density_atomic": 0.08354935024497105,
"volume": 1412.3389308716087,
"volume_molar": 7.207884612319269,
"formula_full": "K2 Sr8 Si16 H34 O58",
"formula_reduced": "KSr4Si8H17O29",
"formula_anonymous": "AB4C8D17E29",
"energy": -791.81851003,
"energy_per_atom": -6.710326356186441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.97251003,
"band_gap": 4.2387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3650259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.336000Z",
"spacegroup": 104
},
{
"id": "mp-760786",
"created_at": "2022-09-04T14:40:14.475180Z",
"structure_string": "Li4 Cu6 F22\n1.0\n8.779221 0.000000 2.519018\n0.000000 7.295839 0.000000\n-2.080112 0.000000 5.842279\nLi Cu F\n4 6 22\ndirect\n0.141184 0.750000 0.152516 Li\n0.244189 0.250000 0.239965 Li\n0.739967 0.750000 0.763894 Li\n0.839859 0.250000 0.869327 Li\n0.117510 0.500925 0.682855 Cu\n0.117510 0.999075 0.682855 Cu\n0.492916 0.500156 0.518512 Cu\n0.492916 0.999844 0.518512 Cu\n0.868822 0.498563 0.341843 Cu\n0.868822 0.001437 0.341843 Cu\n0.056762 0.250000 0.758129 F\n0.146606 0.956907 0.976510 F\n0.146606 0.543093 0.976510 F\n0.154362 0.750000 0.589914 F\n0.084733 0.056768 0.372336 F\n0.084733 0.443232 0.372336 F\n0.318563 0.055794 0.666931 F\n0.318563 0.444206 0.666931 F\n0.433751 0.750000 0.470644 F\n0.393551 0.057863 0.264763 F\n0.393551 0.442137 0.264763 F\n0.550992 0.250000 0.567106 F\n0.592308 0.557654 0.770505 F\n0.592308 0.942346 0.770505 F\n0.668424 0.558925 0.372683 F\n0.668424 0.941075 0.372683 F\n0.902089 0.555288 0.652125 F\n0.902089 0.944712 0.652125 F\n0.828357 0.250000 0.433530 F\n0.836266 0.045848 0.049769 F\n0.836266 0.454152 0.049769 F\n0.928381 0.750000 0.262659 F\n",
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.32965403789975,
"density_atomic": 0.07758752973946824,
"volume": 412.43741239672204,
"volume_molar": 7.761737975447591,
"formula_full": "Li4 Cu6 F22",
"formula_reduced": "Li2Cu3F11",
"formula_anonymous": "A2B3C11",
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"updated_at": "2021-11-28T01:34:46.068000Z",
"spacegroup": 6
}
]
}