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{
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{
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{
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"structure_string": "Si24 O48\n1.0\n7.632197 0.000000 0.000000\n0.000000 13.110486 0.000000\n0.000000 0.000000 13.630013\nSi O\n24 48\ndirect\n0.046443 0.629974 0.663884 Si\n0.546443 0.870026 0.836116 Si\n0.953557 0.129974 0.336116 Si\n0.453557 0.370026 0.163884 Si\n0.953557 0.370026 0.336116 Si\n0.453557 0.129974 0.163884 Si\n0.046443 0.870026 0.663884 Si\n0.546443 0.629974 0.836116 Si\n0.658940 0.557030 0.628062 Si\n0.158940 0.942970 0.871938 Si\n0.341060 0.057030 0.371938 Si\n0.841060 0.442970 0.128062 Si\n0.341060 0.442970 0.371938 Si\n0.841060 0.057030 0.128062 Si\n0.658940 0.942970 0.628062 Si\n0.158940 0.557030 0.871938 Si\n0.337578 0.631456 0.502720 Si\n0.837578 0.868544 0.997280 Si\n0.662422 0.131456 0.497280 Si\n0.162422 0.368544 0.002720 Si\n0.662422 0.368544 0.497280 Si\n0.162422 0.131456 0.002720 Si\n0.337578 0.868544 0.502720 Si\n0.837578 0.631456 0.997280 Si\n0.529828 0.616950 0.552562 O\n0.029828 0.883050 0.947438 O\n0.470172 0.116950 0.447438 O\n0.970172 0.383050 0.052562 O\n0.470172 0.383050 0.447438 O\n0.970172 0.116950 0.052562 O\n0.529828 0.883050 0.552562 O\n0.029828 0.616950 0.947438 O\n0.079121 0.560766 0.761232 O\n0.579121 0.939234 0.738768 O\n0.920879 0.060766 0.238768 O\n0.420879 0.439234 0.261232 O\n0.920879 0.439234 0.238768 O\n0.420879 0.060766 0.261232 O\n0.079121 0.939234 0.761232 O\n0.579121 0.560766 0.738768 O\n0.848690 0.612734 0.623893 O\n0.348690 0.887266 0.876107 O\n0.151310 0.112734 0.376107 O\n0.651310 0.387266 0.123893 O\n0.151310 0.387266 0.376107 O\n0.651310 0.112734 0.123893 O\n0.848690 0.887266 0.623893 O\n0.348690 0.612734 0.876107 O\n0.184768 0.596259 0.579156 O\n0.684768 0.903741 0.920844 O\n0.815232 0.096259 0.420844 O\n0.315232 0.403741 0.079156 O\n0.815232 0.403741 0.420844 O\n0.315232 0.096259 0.079156 O\n0.184768 0.903741 0.579156 O\n0.684768 0.596259 0.920844 O\n0.322875 0.562151 0.403992 O\n0.822875 0.937849 0.096008 O\n0.677125 0.062151 0.596008 O\n0.177125 0.437849 0.903992 O\n0.677125 0.437849 0.596008 O\n0.177125 0.062151 0.903992 O\n0.322875 0.937849 0.403992 O\n0.822875 0.562151 0.096008 O\n0.074749 0.750000 0.691681 O\n0.574749 0.750000 0.808319 O\n0.925251 0.250000 0.308319 O\n0.425251 0.250000 0.191681 O\n0.312149 0.750000 0.471614 O\n0.812149 0.750000 0.028386 O\n0.687851 0.250000 0.528386 O\n0.187851 0.250000 0.971614 O\n",
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{
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"created_at": "2022-09-04T14:42:41.698418Z",
"structure_string": "Cs3 Li2 F5\n1.0\n0.000000 3.016178 11.322820\n2.988686 0.000000 11.322820\n2.988686 3.016178 0.000000\nCs Li F\n3 2 5\ndirect\n0.049182 0.950818 0.049182 Cs\n0.683956 0.589913 0.410087 Cs\n0.410087 0.316044 0.683956 Cs\n0.843669 0.717419 0.282581 Li\n0.282581 0.156331 0.843669 Li\n0.549810 0.450190 0.549810 F\n0.907238 0.820574 0.179426 F\n0.233689 0.266311 0.233689 F\n0.733689 0.766311 0.733689 F\n0.179426 0.092762 0.907238 F\n",
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{
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"structure_string": "Li8 H64 C16 S16 N8 O40\n1.0\n10.656123 0.000000 0.000000\n0.000000 10.987200 0.000000\n0.000000 0.000000 13.401595\nLi H C S N O\n8 64 16 16 8 40\ndirect\n0.750000 0.236877 0.750000 Li\n0.750000 0.263123 0.250000 Li\n0.771232 0.250000 0.500000 Li\n0.228768 0.750000 0.500000 Li\n0.250000 0.736877 0.750000 Li\n0.271232 0.750000 0.000000 Li\n0.250000 0.763123 0.250000 Li\n0.728768 0.250000 0.000000 Li\n0.171992 0.130688 0.822878 H\n0.790215 0.932251 0.637393 H\n0.425196 0.362823 0.803925 H\n0.709785 0.567749 0.137393 H\n0.802017 0.083617 0.361880 H\n0.209785 0.067749 0.362607 H\n0.911979 0.753909 0.882397 H\n0.411979 0.246091 0.382397 H\n0.588021 0.746091 0.382397 H\n0.411979 0.253909 0.617603 H\n0.709785 0.932251 0.862607 H\n0.658589 0.116339 0.373112 H\n0.425196 0.137177 0.196075 H\n0.922346 0.884108 0.562522 H\n0.140458 0.375392 0.045070 H\n0.328008 0.130688 0.677122 H\n0.328008 0.369312 0.322878 H\n0.171992 0.369312 0.177122 H\n0.422346 0.384108 0.937478 H\n0.197983 0.583617 0.361880 H\n0.841411 0.383661 0.873112 H\n0.158589 0.616339 0.126888 H\n0.574804 0.637177 0.196075 H\n0.302017 0.916383 0.861880 H\n0.828008 0.869312 0.177122 H\n0.640458 0.624608 0.545070 H\n0.697983 0.083617 0.138120 H\n0.859542 0.875392 0.045070 H\n0.925196 0.862823 0.696075 H\n0.209785 0.432251 0.637393 H\n0.671992 0.869312 0.322878 H\n0.588021 0.753909 0.617603 H\n0.341411 0.616339 0.373112 H\n0.077654 0.115892 0.437478 H\n0.925196 0.637177 0.303925 H\n0.290215 0.432251 0.862607 H\n0.359542 0.375392 0.454930 H\n0.341411 0.883661 0.626888 H\n0.077654 0.384108 0.562522 H\n0.422346 0.115892 0.062522 H\n0.577654 0.884108 0.937478 H\n0.922346 0.615892 0.437478 H\n0.140458 0.124608 0.954930 H\n0.790215 0.567749 0.362607 H\n0.088021 0.253909 0.882397 H\n0.290215 0.067749 0.137393 H\n0.577654 0.615892 0.062522 H\n0.197983 0.916383 0.638120 H\n0.158589 0.883661 0.873112 H\n0.697983 0.416383 0.861880 H\n0.074804 0.137177 0.303925 H\n0.074804 0.362823 0.696075 H\n0.574804 0.862823 0.803925 H\n0.302017 0.583617 0.138120 H\n0.841411 0.116339 0.126888 H\n0.658589 0.383661 0.626888 H\n0.828008 0.630688 0.822878 H\n0.640458 0.875392 0.454930 H\n0.911979 0.746091 0.117603 H\n0.671992 0.630688 0.677122 H\n0.088021 0.246091 0.117603 H\n0.802017 0.416383 0.638120 H\n0.359542 0.124608 0.545070 H\n0.859542 0.624608 0.954930 H\n0.607596 0.920815 0.865135 C\n0.605931 0.844420 0.382094 C\n0.105931 0.155580 0.882094 C\n0.607596 0.579185 0.134865 C\n0.107596 0.079185 0.365135 C\n0.107596 0.420815 0.634865 C\n0.394069 0.344420 0.382094 C\n0.105931 0.344420 0.117906 C\n0.605931 0.655580 0.617906 C\n0.392404 0.079185 0.134865 C\n0.894069 0.655580 0.882094 C\n0.892404 0.579185 0.365135 C\n0.892404 0.920815 0.634865 C\n0.392404 0.420815 0.865135 C\n0.894069 0.844420 0.117906 C\n0.394069 0.155580 0.617906 C\n0.038716 0.579282 0.858899 S\n0.961284 0.079282 0.858899 S\n0.537702 0.432432 0.149050 S\n0.961284 0.420718 0.141101 S\n0.037702 0.932432 0.350950 S\n0.037702 0.567568 0.649050 S\n0.962298 0.432432 0.350950 S\n0.462298 0.932432 0.149050 S\n0.537702 0.067568 0.850950 S\n0.038716 0.920718 0.141101 S\n0.461284 0.579282 0.641101 S\n0.962298 0.067568 0.649050 S\n0.538716 0.079282 0.641101 S\n0.462298 0.567568 0.850950 S\n0.461284 0.920718 0.358899 S\n0.538716 0.420718 0.358899 S\n0.409867 0.626137 0.748295 N\n0.409867 0.873863 0.251705 N\n0.090133 0.873863 0.248295 N\n0.090133 0.626137 0.751705 N\n0.909867 0.373863 0.248295 N\n0.590133 0.126137 0.748295 N\n0.590133 0.373863 0.251705 N\n0.909867 0.126137 0.751705 N\n0.129168 0.620513 0.932744 O\n0.916991 0.355625 0.431583 O\n0.370832 0.620513 0.567256 O\n0.083009 0.855625 0.431583 O\n0.487862 0.051890 0.359159 O\n0.987862 0.551890 0.140841 O\n0.400849 0.449536 0.152005 O\n0.370832 0.879487 0.432744 O\n0.099151 0.449536 0.347995 O\n0.757027 0.152357 0.132571 O\n0.757027 0.347643 0.867429 O\n0.629168 0.120513 0.567256 O\n0.257027 0.652357 0.367429 O\n0.242973 0.652357 0.132571 O\n0.400849 0.050464 0.847995 O\n0.583009 0.144375 0.931583 O\n0.099151 0.050464 0.652005 O\n0.242973 0.847643 0.867429 O\n0.870832 0.120513 0.932744 O\n0.583009 0.355625 0.068417 O\n0.742973 0.152357 0.367429 O\n0.416991 0.644375 0.931583 O\n0.987862 0.948110 0.859159 O\n0.512138 0.948110 0.640841 O\n0.083009 0.644375 0.568417 O\n0.512138 0.551890 0.359159 O\n0.599151 0.550464 0.847995 O\n0.012138 0.051890 0.140841 O\n0.129168 0.879487 0.067256 O\n0.870832 0.379487 0.067256 O\n0.416991 0.855625 0.068417 O\n0.900849 0.949536 0.347995 O\n0.599151 0.949536 0.152005 O\n0.629168 0.379487 0.432744 O\n0.916991 0.144375 0.568417 O\n0.012138 0.448110 0.859159 O\n0.257027 0.847643 0.632571 O\n0.900849 0.550464 0.652005 O\n0.742973 0.347643 0.632571 O\n0.487862 0.448110 0.640841 O\n",
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{
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"id": "mp-651707",
"created_at": "2022-09-04T14:48:17.031130Z",
"structure_string": "Si28 O56\n1.0\n2.542504 12.656856 0.000000\n-2.542504 12.656856 0.000000\n0.000000 7.580891 23.502589\nSi O\n28 56\ndirect\n0.796960 0.628168 0.619053 Si\n0.703639 0.563590 0.052363 Si\n0.903832 0.974224 0.086662 Si\n0.096168 0.025776 0.913338 Si\n0.628168 0.796960 0.119053 Si\n0.637567 0.793292 0.427961 Si\n0.793292 0.637567 0.927961 Si\n0.436410 0.296361 0.447637 Si\n0.269624 0.301169 0.254913 Si\n0.409110 0.339007 0.638317 Si\n0.698831 0.730376 0.245087 Si\n0.296361 0.436410 0.947637 Si\n0.371832 0.203040 0.880947 Si\n0.025776 0.096168 0.413338 Si\n0.206708 0.362433 0.072039 Si\n0.974224 0.903832 0.586662 Si\n0.203040 0.371832 0.380947 Si\n0.301169 0.269624 0.754913 Si\n0.660993 0.590890 0.861683 Si\n0.001787 0.132620 0.541264 Si\n0.998213 0.867380 0.458736 Si\n0.563590 0.703639 0.552363 Si\n0.362433 0.206708 0.572039 Si\n0.132620 0.001787 0.041264 Si\n0.867380 0.998213 0.958736 Si\n0.730376 0.698831 0.745087 Si\n0.339007 0.409110 0.138317 Si\n0.590890 0.660993 0.361683 Si\n0.070835 0.729286 0.131923 O\n0.031959 0.961661 0.420548 O\n0.082747 0.063520 0.973842 O\n0.929165 0.270714 0.868077 O\n0.742680 0.405078 0.389022 O\n0.111538 0.364791 0.909682 O\n0.281850 0.546092 0.451736 O\n0.394729 0.201732 0.812736 O\n0.626861 0.682588 0.794624 O\n0.888462 0.635209 0.090318 O\n0.405078 0.742680 0.889022 O\n0.917253 0.936480 0.026158 O\n0.371489 0.253273 0.504087 O\n0.363435 0.101646 0.091974 O\n0.671512 0.668284 0.396880 O\n0.594922 0.257320 0.110978 O\n0.658788 0.650774 0.607344 O\n0.628511 0.746727 0.495913 O\n0.961661 0.031959 0.920548 O\n0.063520 0.082747 0.473842 O\n0.636565 0.898354 0.908026 O\n0.968041 0.038339 0.579452 O\n0.757963 0.027742 0.438517 O\n0.650774 0.658788 0.107344 O\n0.668284 0.671512 0.896880 O\n0.635209 0.888462 0.590318 O\n0.242037 0.972258 0.561483 O\n0.798268 0.605271 0.687264 O\n0.349226 0.341212 0.892656 O\n0.038339 0.968041 0.079452 O\n0.746727 0.628511 0.995913 O\n0.729286 0.070835 0.631923 O\n0.972258 0.242037 0.061483 O\n0.027742 0.757963 0.938517 O\n0.989344 0.511569 0.764439 O\n0.453908 0.718150 0.048264 O\n0.605271 0.798268 0.187264 O\n0.898354 0.636565 0.408026 O\n0.546092 0.281850 0.951736 O\n0.257320 0.594922 0.610978 O\n0.101646 0.363435 0.591974 O\n0.682588 0.626861 0.294624 O\n0.331716 0.328488 0.103120 O\n0.364791 0.111538 0.409682 O\n0.201732 0.394729 0.312736 O\n0.488431 0.010656 0.735561 O\n0.317412 0.373139 0.705376 O\n0.936480 0.917253 0.526158 O\n0.328488 0.331716 0.603120 O\n0.718150 0.453908 0.548264 O\n0.373139 0.317412 0.205376 O\n0.341212 0.349226 0.392656 O\n0.270714 0.929165 0.368077 O\n0.511569 0.989344 0.264439 O\n0.253273 0.371489 0.004087 O\n0.010656 0.488431 0.235561 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.846864141465728,
"density_atomic": 0.05553235618129887,
"volume": 1512.6316579430124,
"volume_molar": 10.84438185972023,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.4811227600001,
"energy_per_atom": -8.36287050904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.00912276,
"band_gap": 5.7241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.418000Z",
"spacegroup": 15
}
]
}