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{
"id": "mp-1106352",
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{
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"formula_full": "Na10 Ni4 P4 C4 O28",
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{
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"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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{
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"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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{
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"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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{
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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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"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-1193204",
"created_at": "2022-09-04T14:40:13.916653Z",
"structure_string": "Ba8 In4 S16\n1.0\n6.341419 -0.001797 -0.046538\n-0.207369 9.877066 -2.498162\n-0.002114 0.002975 13.233004\nBa In S\n8 4 16\ndirect\n0.745770 0.378739 0.523151 Ba\n0.254230 0.621261 0.476849 Ba\n0.762091 0.921053 0.618158 Ba\n0.237909 0.078947 0.381842 Ba\n0.258871 0.892912 0.849629 Ba\n0.741129 0.107088 0.150371 Ba\n0.744334 0.575067 0.892187 Ba\n0.255666 0.424933 0.107813 Ba\n0.678627 0.792722 0.303382 In\n0.321373 0.207278 0.696618 In\n0.831895 0.196612 0.888704 In\n0.168105 0.803388 0.111296 In\n0.585397 0.652498 0.686737 S\n0.414603 0.347502 0.313263 S\n0.919052 0.651868 0.687301 S\n0.080948 0.348132 0.312699 S\n0.760384 0.663988 0.429638 S\n0.239616 0.336012 0.570362 S\n0.264317 0.959485 0.607538 S\n0.735683 0.040515 0.392462 S\n0.719422 0.255452 0.723599 S\n0.280578 0.744548 0.276401 S\n0.247525 0.632284 0.952172 S\n0.752475 0.367716 0.047828 S\n0.755966 0.960613 0.886360 S\n0.244034 0.039387 0.113640 S\n0.770972 0.779998 0.120512 S\n0.229028 0.220002 0.879488 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"In",
"S"
],
"chemical_system": "Ba-In-S",
"density": 4.148772655993987,
"density_atomic": 0.033780305345213875,
"volume": 828.8853435117675,
"volume_molar": 17.82737218760292,
"formula_full": "Ba8 In4 S16",
"formula_reduced": "Ba2InS4",
"formula_anonymous": "AB2C4",
"energy": -140.86806592,
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"updated_at": "2021-11-28T01:34:49.320000Z",
"spacegroup": 2
}
]
}