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{
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{
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{
"id": "mp-556262",
"created_at": "2022-09-04T14:47:07.332983Z",
"structure_string": "Si16 O32\n1.0\n7.487635 0.000000 0.000000\n-1.242115 11.493730 0.000000\n-0.966618 -3.114216 11.213359\nSi O\n16 32\ndirect\n0.695964 0.440743 0.123633 Si\n0.590447 0.857085 0.356559 Si\n0.430724 0.638913 0.142287 Si\n0.955350 0.761533 0.432265 Si\n0.409553 0.142915 0.643441 Si\n0.670445 0.132562 0.441040 Si\n0.220866 0.412691 0.428232 Si\n0.569276 0.361087 0.857713 Si\n0.389082 0.640411 0.644657 Si\n0.304036 0.559257 0.876367 Si\n0.044650 0.238467 0.567735 Si\n0.925066 0.459188 0.758028 Si\n0.610918 0.359589 0.355343 Si\n0.074934 0.540812 0.241972 Si\n0.329555 0.867438 0.558960 Si\n0.779134 0.587309 0.571768 Si\n0.491813 0.774448 0.228094 O\n0.395421 0.002177 0.646210 O\n0.126271 0.864431 0.494613 O\n0.873729 0.135569 0.505387 O\n0.372875 0.649226 0.008102 O\n0.207997 0.176136 0.616159 O\n0.098644 0.447787 0.324090 O\n0.602325 0.564038 0.143083 O\n0.901356 0.552213 0.675910 O\n0.893184 0.694347 0.531627 O\n0.106816 0.305653 0.468373 O\n0.357380 0.627599 0.776443 O\n0.730934 0.469601 0.457465 O\n0.604579 0.997823 0.353790 O\n0.627125 0.350774 0.991898 O\n0.329554 0.769339 0.636642 O\n0.269066 0.530399 0.542535 O\n0.399943 0.363520 0.375552 O\n0.508187 0.225552 0.771906 O\n0.262798 0.568468 0.188268 O\n0.019076 0.666566 0.319886 O\n0.600057 0.636480 0.624448 O\n0.792003 0.823864 0.383841 O\n0.469008 0.833066 0.459503 O\n0.914585 0.476841 0.134367 O\n0.397675 0.435962 0.856917 O\n0.980924 0.333434 0.680114 O\n0.642620 0.372401 0.223557 O\n0.085415 0.523159 0.865633 O\n0.670446 0.230661 0.363358 O\n0.737202 0.431532 0.811732 O\n0.530992 0.166934 0.540497 O\n",
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"formula_full": "Si16 O32",
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},
{
"id": "mp-600041",
"created_at": "2022-09-04T14:48:31.222920Z",
"structure_string": "Si16 O32\n1.0\n4.381249 -10.098022 0.000000\n4.381249 10.098022 0.000000\n0.000000 0.000000 10.224833\nSi O\n16 32\ndirect\n0.127043 0.237236 0.889090 Si\n0.237236 0.127043 0.110910 Si\n0.262764 0.372957 0.610910 Si\n0.372957 0.262764 0.389090 Si\n0.872957 0.762764 0.110910 Si\n0.762764 0.872957 0.889090 Si\n0.737236 0.627043 0.389090 Si\n0.627043 0.737236 0.610910 Si\n0.117162 0.514839 0.893187 Si\n0.514839 0.117162 0.106813 Si\n0.985161 0.382838 0.606813 Si\n0.382838 0.985161 0.393187 Si\n0.882838 0.485161 0.106813 Si\n0.485161 0.882838 0.893187 Si\n0.014839 0.617162 0.393187 Si\n0.617162 0.014839 0.606813 Si\n0.215952 0.215952 0.000000 O\n0.284048 0.284048 0.500000 O\n0.784048 0.784048 0.000000 O\n0.715952 0.715952 0.500000 O\n0.932122 0.067878 0.873843 O\n0.067878 0.932122 0.126157 O\n0.432122 0.567878 0.626157 O\n0.567878 0.432122 0.373843 O\n0.221073 0.278927 0.750000 O\n0.278927 0.221073 0.250000 O\n0.778927 0.721073 0.250000 O\n0.721073 0.778927 0.750000 O\n0.140132 0.388045 0.932006 O\n0.388045 0.140132 0.067994 O\n0.111955 0.359868 0.567994 O\n0.359868 0.111955 0.432006 O\n0.859868 0.611955 0.067994 O\n0.611955 0.859868 0.932006 O\n0.888045 0.640132 0.432006 O\n0.640132 0.888045 0.567994 O\n0.296949 0.703051 0.891236 O\n0.703051 0.296949 0.108764 O\n0.796949 0.203051 0.608764 O\n0.203051 0.796949 0.391236 O\n0.030995 0.469005 0.750000 O\n0.469005 0.030995 0.250000 O\n0.969005 0.530995 0.250000 O\n0.530995 0.969005 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 904.7330759339295,
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"formula_full": "Si16 O32",
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"spacegroup": 64
},
{
"id": "mp-683947",
"created_at": "2022-09-04T14:46:55.991248Z",
"structure_string": "Si8 O16\n1.0\n2.830772 0.000000 0.000000\n1.302222 11.367616 0.000000\n1.370107 0.013341 11.527495\nSi O\n8 16\ndirect\n0.359677 0.422065 0.852275 Si\n0.735824 0.304112 0.194004 Si\n0.303181 0.848579 0.574928 Si\n0.640323 0.577935 0.147725 Si\n0.448928 0.804479 0.305278 Si\n0.551072 0.195521 0.694722 Si\n0.264176 0.695888 0.805996 Si\n0.696819 0.151421 0.425072 Si\n0.832800 0.403222 0.925344 O\n0.226642 0.075361 0.407833 O\n0.773358 0.924639 0.592167 O\n0.451759 0.328868 0.745857 O\n0.285236 0.262150 0.131911 O\n0.599395 0.210220 0.550650 O\n0.714764 0.737850 0.868089 O\n0.311819 0.742062 0.668897 O\n0.167200 0.596778 0.074656 O\n0.939269 0.868011 0.264725 O\n0.548241 0.671132 0.254143 O\n0.324410 0.554428 0.799347 O\n0.688181 0.257938 0.331103 O\n0.400605 0.789780 0.449350 O\n0.675590 0.445572 0.200653 O\n0.060731 0.131989 0.735275 O\n",
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"volume": 370.94474956889024,
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{
"id": "mp-560826",
"created_at": "2022-09-04T14:46:53.668022Z",
"structure_string": "Si12 O24\n1.0\n7.041341 -8.959095 0.000000\n7.041341 8.959095 0.000000\n0.000000 0.000000 5.284679\nSi O\n12 24\ndirect\n0.245305 0.340830 0.750000 Si\n0.340830 0.245305 0.250000 Si\n0.582724 0.005591 0.750000 Si\n0.723320 0.276680 0.750000 Si\n0.381422 0.618578 0.750000 Si\n0.276680 0.723320 0.250000 Si\n0.417276 0.994409 0.250000 Si\n0.618578 0.381422 0.250000 Si\n0.754695 0.659170 0.250000 Si\n0.005591 0.582724 0.250000 Si\n0.994409 0.417276 0.750000 Si\n0.659170 0.754695 0.750000 Si\n0.733983 0.733983 0.000000 O\n0.329391 0.670609 0.499226 O\n0.266017 0.266017 0.000000 O\n0.472196 0.340731 0.250000 O\n0.647018 0.893455 0.750000 O\n0.352982 0.106545 0.250000 O\n0.313965 0.869492 0.250000 O\n0.659269 0.527804 0.250000 O\n0.106545 0.352982 0.750000 O\n0.329391 0.670609 0.000774 O\n0.670609 0.329391 0.500774 O\n0.000000 0.500000 0.500000 O\n0.266017 0.266017 0.500000 O\n0.340731 0.472196 0.750000 O\n0.893455 0.647018 0.250000 O\n0.000000 0.500000 0.000000 O\n0.527804 0.659269 0.750000 O\n0.686035 0.130508 0.750000 O\n0.733983 0.733983 0.500000 O\n0.500000 0.000000 0.000000 O\n0.670609 0.329391 0.999226 O\n0.869492 0.313965 0.750000 O\n0.130508 0.686035 0.250000 O\n0.500000 0.000000 0.500000 O\n",
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"spacegroup": 63
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{
"id": "mp-1063118",
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"structure_string": "Si2 O1\n1.0\n1.546764 3.516228 0.000000\n-1.546764 3.516228 0.000000\n0.000000 1.823669 4.066673\nSi O\n2 1\ndirect\n0.652357 0.652357 0.937749 Si\n0.288871 0.288871 0.206241 Si\n0.725472 0.725472 0.516010 O\n",
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{
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"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7365340894809285,
"density_atomic": 0.05221490168816077,
"volume": 5515.666805618083,
"volume_molar": 11.533375655795712,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.33074462,
"energy_per_atom": -8.362259529930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.42674462,
"band_gap": 5.7794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.041000Z",
"spacegroup": 62
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
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O\n0.895395 0.739070 0.354163 O\n0.104605 0.260930 0.354163 O\n0.000000 0.722182 0.243082 O\n0.000000 0.277818 0.243082 O\n0.000000 0.277818 0.756918 O\n0.000000 0.722182 0.756918 O\n0.000000 0.500000 0.192349 O\n0.000000 0.500000 0.807651 O\n0.190538 0.500000 0.160724 O\n0.809462 0.500000 0.160724 O\n0.190538 0.500000 0.839276 O\n0.809462 0.500000 0.839276 O\n0.122811 0.590401 0.271975 O\n0.877189 0.409599 0.271975 O\n0.122811 0.409599 0.728025 O\n0.877189 0.590401 0.728025 O\n0.877189 0.409599 0.728025 O\n0.122811 0.590401 0.728025 O\n0.877189 0.590401 0.271975 O\n0.122811 0.409599 0.271975 O\n0.096237 0.775697 0.500000 O\n0.903763 0.224303 0.500000 O\n0.096237 0.224303 0.500000 O\n0.903763 0.775697 0.500000 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
"energy_per_atom": -8.302522295740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
}
]
}