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{
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{
"id": "mp-638035",
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"structure_string": "Si6 O12\n1.0\n3.632184 -5.474650 0.000000\n3.632184 5.474650 0.000000\n-4.619542 0.000000 4.671657\nSi O\n6 12\ndirect\n0.577606 0.750000 0.922394 Si\n0.422394 0.250000 0.077606 Si\n0.077606 0.422394 0.250000 Si\n0.750000 0.922394 0.577606 Si\n0.922394 0.577606 0.750000 Si\n0.250000 0.077606 0.422394 Si\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.628337 0.871663 0.750000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.750000 0.628337 0.871663 O\n0.871663 0.750000 0.628337 O\n0.371663 0.128337 0.250000 O\n0.250000 0.371663 0.128337 O\n0.000000 0.500000 0.500000 O\n0.128337 0.250000 0.371663 O\n0.500000 0.500000 0.000000 O\n",
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},
{
"id": "mp-600041",
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"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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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:40:02.087000Z",
"spacegroup": 64
},
{
"id": "mp-32566",
"created_at": "2022-09-04T14:48:29.776027Z",
"structure_string": "Si12 O4\n1.0\n2.107836 8.913132 0.000000\n-2.107836 8.913132 0.000000\n0.000000 1.229627 8.322438\nSi O\n12 4\ndirect\n0.262293 0.133426 0.515601 Si\n0.737707 0.866574 0.484399 Si\n0.463073 0.436017 0.178712 Si\n0.115493 0.132040 0.788009 Si\n0.884507 0.867960 0.211991 Si\n0.132040 0.115493 0.288009 Si\n0.867960 0.884507 0.711991 Si\n0.563983 0.536927 0.321288 Si\n0.536927 0.563983 0.821288 Si\n0.866574 0.737707 0.984399 Si\n0.436017 0.463073 0.678712 Si\n0.133426 0.262293 0.015601 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"density": 2.1294689343486866,
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"volume": 312.7142846215067,
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"formula_full": "Si12 O4",
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"updated_at": "2021-11-28T01:39:45.063000Z",
"spacegroup": 15
},
{
"id": "mp-1204070",
"created_at": "2022-09-04T14:48:27.201408Z",
"structure_string": "Si18 O36\n1.0\n8.323067 0.000000 0.000000\n4.158841 7.211207 0.000000\n0.063458 0.022183 10.426628\nSi O\n18 36\ndirect\n0.458338 0.827171 0.413821 Si\n0.125573 0.499160 0.750977 Si\n0.788811 0.164448 0.084276 Si\n0.206988 0.460788 0.417997 Si\n0.875699 0.130618 0.749088 Si\n0.539255 0.793674 0.084199 Si\n0.835016 0.209931 0.418796 Si\n0.499142 0.878915 0.748504 Si\n0.160863 0.545576 0.081060 Si\n0.124301 0.869382 0.250912 Si\n0.793012 0.539212 0.582003 Si\n0.460745 0.206326 0.915801 Si\n0.500858 0.121085 0.251496 Si\n0.164984 0.790069 0.581204 Si\n0.839137 0.454424 0.918940 Si\n0.874427 0.500840 0.249023 Si\n0.541662 0.172829 0.586179 Si\n0.211189 0.835552 0.915724 Si\n0.668280 0.673873 0.208678 O\n0.336434 0.342338 0.542313 O\n0.002214 0.008740 0.873530 O\n0.157736 0.667720 0.207559 O\n0.838988 0.330062 0.544273 O\n0.496790 0.000932 0.874556 O\n0.665656 0.161987 0.209087 O\n0.332525 0.832928 0.539048 O\n0.001693 0.498229 0.876548 O\n0.003245 0.005160 0.373060 O\n0.668928 0.673930 0.705477 O\n0.332275 0.339915 0.040614 O\n0.501154 0.993505 0.373336 O\n0.168168 0.664849 0.707368 O\n0.826966 0.333151 0.042122 O\n0.998275 0.502338 0.376222 O\n0.667664 0.170730 0.709011 O\n0.333404 0.831414 0.040076 O\n0.666596 0.168586 0.959924 O\n0.332336 0.829270 0.290989 O\n0.001725 0.497662 0.623778 O\n0.667725 0.660085 0.959386 O\n0.331072 0.326070 0.294523 O\n0.996755 0.994840 0.626940 O\n0.173034 0.666849 0.957878 O\n0.831832 0.335151 0.292632 O\n0.498846 0.006495 0.626664 O\n0.997786 0.991260 0.126470 O\n0.663566 0.657662 0.457687 O\n0.331720 0.326127 0.791322 O\n0.998307 0.501771 0.123452 O\n0.667475 0.167072 0.460952 O\n0.334344 0.838013 0.790913 O\n0.503210 0.999068 0.125444 O\n0.161012 0.669938 0.455727 O\n0.842264 0.332280 0.792441 O\n",
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"elements": [
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"volume": 625.7995292152056,
"volume_molar": 6.9789867638438885,
"formula_full": "Si18 O36",
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"energy": -436.34358689,
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"spacegroup": 2
},
{
"id": "mp-554258",
"created_at": "2022-09-04T14:48:27.970846Z",
"structure_string": "Si16 O32\n1.0\n-7.075265 7.075265 4.532523\n7.075265 -7.075265 4.532523\n7.075265 7.075265 -4.532523\nSi O\n16 32\ndirect\n0.925906 0.584918 0.860791 Si\n0.584918 0.724127 0.659012 Si\n0.775873 0.915082 0.340988 Si\n0.915082 0.574094 0.139209 Si\n0.434885 0.775873 0.860791 Si\n0.574094 0.434885 0.659012 Si\n0.224127 0.084918 0.659012 Si\n0.084918 0.425906 0.860791 Si\n0.074094 0.415082 0.139209 Si\n0.934885 0.074094 0.659012 Si\n0.425906 0.565115 0.340988 Si\n0.724127 0.065115 0.139209 Si\n0.275873 0.934885 0.860791 Si\n0.415082 0.275873 0.340988 Si\n0.065115 0.925906 0.340988 Si\n0.565115 0.224127 0.139209 Si\n0.627489 0.127489 0.160067 O\n0.604293 0.604293 0.708586 O\n0.750000 0.486111 0.736111 O\n0.413332 0.278754 0.692086 O\n0.872511 0.032578 0.500000 O\n0.372511 0.872511 0.839933 O\n0.895707 0.604293 0.000000 O\n0.750000 0.013889 0.263889 O\n0.278754 0.586668 0.865422 O\n0.104293 0.395707 0.000000 O\n0.586668 0.721246 0.307914 O\n0.250000 0.986111 0.736111 O\n0.467422 0.627489 0.500000 O\n0.895707 0.895707 0.291414 O\n0.395707 0.104293 0.000000 O\n0.986111 0.250000 0.736111 O\n0.967422 0.467422 0.839933 O\n0.250000 0.513889 0.263889 O\n0.086668 0.778754 0.865422 O\n0.221246 0.086668 0.307914 O\n0.532578 0.372511 0.500000 O\n0.778754 0.913332 0.692086 O\n0.127489 0.967422 0.500000 O\n0.913332 0.221246 0.134578 O\n0.721246 0.413332 0.134578 O\n0.013889 0.750000 0.263889 O\n0.513889 0.250000 0.263889 O\n0.104293 0.104293 0.708586 O\n0.486111 0.750000 0.736111 O\n0.395707 0.395707 0.291414 O\n0.032578 0.532578 0.160067 O\n0.604293 0.895707 0.000000 O\n",
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"formula_full": "Si16 O32",
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"spacegroup": 140
},
{
"id": "mp-557894",
"created_at": "2022-09-04T14:45:01.635992Z",
"structure_string": "Si32 O64\n1.0\n22.284912 0.000000 0.000000\n0.000000 7.500817 0.000000\n0.000000 0.980130 11.611031\nSi O\n32 64\ndirect\n0.817369 0.257141 0.037615 Si\n0.630011 0.898204 0.135541 Si\n0.929858 0.403627 0.392655 Si\n0.541704 0.762066 0.949102 Si\n0.680278 0.519652 0.239197 Si\n0.978157 0.062633 0.269695 Si\n0.182631 0.742859 0.962385 Si\n0.819722 0.519652 0.239197 Si\n0.930261 0.363982 0.890185 Si\n0.180278 0.480348 0.760803 Si\n0.429858 0.596373 0.607345 Si\n0.569739 0.363982 0.890185 Si\n0.041704 0.237934 0.050898 Si\n0.319722 0.480348 0.760803 Si\n0.521843 0.062633 0.269695 Si\n0.369989 0.101796 0.864459 Si\n0.958296 0.762066 0.949102 Si\n0.570142 0.403627 0.392655 Si\n0.869989 0.898204 0.135541 Si\n0.317369 0.742859 0.962385 Si\n0.529065 0.291467 0.638362 Si\n0.021843 0.937367 0.730305 Si\n0.029065 0.708533 0.361638 Si\n0.069739 0.636018 0.109815 Si\n0.130011 0.101796 0.864459 Si\n0.478157 0.937367 0.730305 Si\n0.470935 0.708533 0.361638 Si\n0.070142 0.596373 0.607345 Si\n0.682631 0.257141 0.037615 Si\n0.430261 0.636018 0.109815 Si\n0.458296 0.237934 0.050898 Si\n0.970935 0.291467 0.638362 Si\n0.935112 0.576822 0.902592 O\n0.750000 0.505361 0.280708 O\n0.668260 0.399939 0.131525 O\n0.904237 0.846562 0.019724 O\n0.968321 0.587454 0.370276 O\n0.365225 0.711482 0.066689 O\n0.916720 0.973691 0.226493 O\n0.024050 0.102837 0.161827 O\n0.435761 0.674904 0.243739 O\n0.031679 0.412546 0.629724 O\n0.404237 0.153438 0.980276 O\n0.168260 0.600061 0.868475 O\n0.664475 0.726835 0.198730 O\n0.583280 0.973691 0.226493 O\n0.531679 0.587454 0.370276 O\n0.595763 0.846562 0.019724 O\n0.831740 0.399939 0.131525 O\n0.083280 0.026309 0.773507 O\n0.164475 0.273165 0.801270 O\n0.335525 0.273165 0.801270 O\n0.037442 0.753226 0.673039 O\n0.250000 0.711397 0.013963 O\n0.564888 0.576822 0.902592 O\n0.416720 0.026309 0.773507 O\n0.821420 0.053631 0.097893 O\n0.516550 0.265240 0.967136 O\n0.638011 0.442435 0.346019 O\n0.010603 0.919173 0.362625 O\n0.975950 0.897163 0.838173 O\n0.483450 0.734760 0.032864 O\n0.435112 0.423178 0.097408 O\n0.134775 0.711482 0.066689 O\n0.361989 0.557565 0.653981 O\n0.573463 0.344216 0.530045 O\n0.564239 0.325096 0.756261 O\n0.489397 0.919173 0.362625 O\n0.962558 0.246774 0.326961 O\n0.634775 0.288518 0.933311 O\n0.178580 0.946369 0.902107 O\n0.989397 0.080827 0.637375 O\n0.510603 0.080827 0.637375 O\n0.321420 0.946369 0.902107 O\n0.462558 0.753226 0.673039 O\n0.865225 0.288518 0.933311 O\n0.537442 0.246774 0.326961 O\n0.250000 0.494639 0.719292 O\n0.835525 0.726835 0.198730 O\n0.468321 0.412546 0.629724 O\n0.016550 0.734760 0.032864 O\n0.073463 0.655784 0.469955 O\n0.095763 0.153438 0.980276 O\n0.750000 0.288603 0.986037 O\n0.935761 0.325096 0.756261 O\n0.926537 0.344216 0.530045 O\n0.064888 0.423178 0.097408 O\n0.426537 0.655784 0.469955 O\n0.475950 0.102837 0.161827 O\n0.524050 0.897163 0.838173 O\n0.138011 0.557565 0.653981 O\n0.861989 0.442435 0.346019 O\n0.983450 0.265240 0.967136 O\n0.331740 0.600061 0.868475 O\n0.678580 0.053631 0.097893 O\n0.064239 0.674904 0.243739 O\n",
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"volume": 1940.8424298889604,
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"spacegroup": 11
},
{
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"id": "mp-600037",
"created_at": "2022-09-04T14:44:41.429146Z",
"structure_string": "Si16 O32\n1.0\n-2.645325 7.056809 13.093287\n2.645325 -7.056809 13.093287\n2.645325 7.056809 -13.093287\nSi O\n16 32\ndirect\n0.922908 0.783821 0.139087 Si\n0.855266 0.216179 0.639087 Si\n0.077092 0.216179 0.860913 Si\n0.144734 0.783821 0.360913 Si\n0.901301 0.441313 0.459988 Si\n0.518675 0.558687 0.959988 Si\n0.098699 0.558687 0.540012 Si\n0.481325 0.441313 0.040012 Si\n0.947434 0.893979 0.053455 Si\n0.659476 0.106021 0.553455 Si\n0.052566 0.106021 0.946545 Si\n0.340524 0.893979 0.446545 Si\n0.275485 0.525485 0.750000 Si\n0.724515 0.474515 0.250000 Si\n0.205343 0.955343 0.250000 Si\n0.794657 0.044657 0.750000 Si\n0.052363 0.802363 0.250000 O\n0.947637 0.197637 0.750000 O\n0.076981 0.919945 0.157036 O\n0.737090 0.080055 0.657036 O\n0.923019 0.080055 0.842964 O\n0.262910 0.919945 0.342964 O\n0.240159 0.240557 0.500397 O\n0.759841 0.759443 0.499603 O\n0.759841 0.260238 0.000397 O\n0.240159 0.739762 0.999603 O\n0.867583 0.500000 0.867583 O\n0.132417 0.000000 0.632417 O\n0.132417 0.500000 0.132417 O\n0.867583 0.000000 0.367583 O\n0.900427 0.832498 0.067929 O\n0.735431 0.167502 0.567929 O\n0.099573 0.167502 0.932071 O\n0.264569 0.832498 0.432071 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.215689 0.560440 0.655248 O\n0.594808 0.439560 0.155248 O\n0.784311 0.439560 0.344752 O\n0.405192 0.560440 0.844752 O\n0.907057 0.161290 0.245639 O\n0.584349 0.838710 0.245767 O\n0.092943 0.338582 0.254233 O\n0.415651 0.661418 0.254361 O\n0.092943 0.838710 0.754361 O\n0.415651 0.161290 0.754233 O\n0.907057 0.661418 0.745767 O\n0.584349 0.338582 0.745639 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6328038203595545,
"density_atomic": 0.04909589248640189,
"volume": 977.6785300989197,
"volume_molar": 12.266078596428317,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -401.11267239,
"energy_per_atom": -8.356514008125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.12867239,
"band_gap": 5.4426,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.844000Z",
"spacegroup": 74
}
]
}