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{
"id": "jvasp-58267",
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"structure_string": "Si4 O8\n1.0\n4.107503 -0.000000 0.000000\n0.000000 4.531595 0.000000\n0.000000 0.000000 5.079692\nSi O\n4 8\ndirect\n0.500000 0.750001 0.652986 Si\n0.000000 0.250000 0.847014 Si\n0.500000 0.250000 0.347014 Si\n0.000000 0.750001 0.152986 Si\n0.268813 0.580416 0.382420 O\n0.768813 0.419585 0.117580 O\n0.231186 0.080416 0.117580 O\n0.731186 0.919585 0.382420 O\n0.268813 0.080416 0.617580 O\n0.768813 0.919585 0.882420 O\n0.231186 0.580416 0.882420 O\n0.731186 0.419585 0.617580 O\n",
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{
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"structure_string": "Si6 O12\n1.0\n6.038877 0.136954 0.059612\n0.060363 6.040128 0.059612\n0.135227 0.136954 6.037657\nSi O\n6 12\ndirect\n0.252652 0.504342 0.889573 Si\n0.504343 0.889573 0.252651 Si\n0.495658 0.110426 0.747349 Si\n0.889573 0.252651 0.504343 Si\n0.110427 0.747348 0.495657 Si\n0.747349 0.495657 0.110427 Si\n-0.000000 0.500000 0.500000 O\n0.751449 0.273682 0.272847 O\n0.500001 -0.000001 0.500000 O\n0.727153 0.248550 0.726318 O\n0.500000 -0.000000 -0.000000 O\n0.273683 0.272847 0.751449 O\n-0.000000 0.500000 -0.000000 O\n0.000000 -0.000000 0.500000 O\n0.726318 0.727152 0.248551 O\n0.248551 0.726317 0.727153 O\n0.272847 0.751449 0.273682 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "jvasp-34584",
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"structure_string": "Si4 O8\n1.0\n0.000000 4.330307 -0.002258\n4.254087 0.000000 0.000000\n0.000000 -0.518344 -7.930356\nSi O\n4 8\ndirect\n0.554106 0.417150 0.805349 Si\n0.862326 0.010323 0.321456 Si\n0.137675 0.010323 0.678544 Si\n0.445896 0.417150 0.194652 Si\n0.500000 0.329569 0.000000 O\n0.372380 0.771070 0.793909 O\n0.000000 0.850586 0.500000 O\n0.891372 0.225266 0.785461 O\n0.375088 0.282955 0.633676 O\n0.624914 0.282955 0.366325 O\n0.627622 0.771070 0.206092 O\n0.108629 0.225266 0.214540 O\n",
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{
"id": "jvasp-34330",
"created_at": "2022-09-04T14:36:38.554894Z",
"updated_at": "2022-09-04T14:36:38.554922Z",
"structure_string": "Si6 O12\n1.0\n3.684019 -6.380908 -0.000000\n3.684019 6.380908 0.000000\n0.000000 0.000000 7.072515\nSi O\n6 12\ndirect\n0.766943 0.533885 0.250000 Si\n0.233057 0.466116 0.750000 Si\n0.766943 0.233057 0.583333 Si\n0.533885 0.766943 0.416667 Si\n0.233057 0.766943 0.083333 Si\n0.466116 0.233057 0.916666 Si\n0.612396 0.387604 0.083333 O\n0.683061 -0.000000 0.500000 O\n0.316939 0.316939 0.833332 O\n0.612396 0.224793 0.750000 O\n0.387604 0.612396 0.583333 O\n0.387604 0.775207 0.250000 O\n-0.000000 0.683061 0.166667 O\n0.775207 0.387604 0.416667 O\n0.316939 -0.000000 0.000000 O\n0.224793 0.612396 0.916666 O\n-0.000000 0.316939 0.666667 O\n0.683061 0.683061 0.333333 O\n",
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"elements": [
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{
"id": "jvasp-101370",
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"structure_string": "Si16 O32\n1.0\n8.494149 0.000003 -3.447558\n-1.399221 8.378276 -3.447593\n0.026904 0.031718 12.254574\nSi O\n16 32\ndirect\n0.764673 0.508156 0.866891 Si\n0.897789 0.491852 0.133108 Si\n0.858735 0.102210 0.366890 Si\n0.897783 0.141266 0.133107 Si\n0.141264 0.897790 0.633110 Si\n0.764673 0.858738 0.866895 Si\n0.235327 0.491844 0.133108 Si\n0.491849 0.235323 0.633111 Si\n0.858739 0.764677 0.366892 Si\n0.102211 0.508149 0.866891 Si\n0.102217 0.858734 0.866893 Si\n0.508150 0.764677 0.366889 Si\n0.235327 0.141263 0.133105 Si\n0.141261 0.235324 0.633107 Si\n0.508143 0.102204 0.366889 Si\n0.491857 0.897796 0.633111 Si\n0.147740 0.852260 0.750000 O\n0.397754 0.602245 0.250002 O\n0.308944 0.237928 0.617887 O\n0.120044 0.691051 0.882109 O\n0.500004 0.775415 0.500001 O\n0.308951 0.879972 0.617894 O\n0.879955 0.308950 0.117891 O\n0.000005 0.775399 0.499999 O\n0.762062 0.691059 0.882119 O\n0.691049 0.120029 0.382106 O\n0.602246 0.397756 0.749998 O\n-0.000005 0.224602 0.500001 O\n0.397744 0.147752 0.250004 O\n0.499996 0.224585 0.499999 O\n0.224610 -0.000006 0.000002 O\n0.147748 0.397744 0.750001 O\n0.691055 0.762072 0.382113 O\n0.892361 0.918857 0.337719 O\n0.224597 0.499998 0.000000 O\n0.775390 0.000006 -0.000002 O\n0.081140 0.107645 0.162275 O\n0.852252 0.602256 0.249998 O\n0.918860 0.892355 0.837725 O\n0.554666 0.081154 0.662297 O\n0.852259 0.147740 0.250000 O\n0.081149 0.554651 0.162288 O\n0.237937 0.308941 0.117880 O\n0.107638 0.081143 0.662281 O\n0.918850 0.445349 0.837712 O\n0.445334 0.918846 0.337703 O\n0.602255 0.852248 0.749996 O\n0.775404 0.500002 -0.000000 O\n",
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{
"id": "jvasp-97332",
"created_at": "2022-09-04T14:36:05.007558Z",
"updated_at": "2022-09-04T14:36:05.007584Z",
"structure_string": "Si12 O24\n1.0\n4.984739 -0.000000 0.000000\n0.000000 10.857892 -2.502827\n-0.000000 0.030723 11.142577\nSi O\n12 24\ndirect\n0.376485 0.380376 0.619624 Si\n0.514538 0.993758 0.416446 Si\n0.014538 0.006241 0.583554 Si\n0.014538 0.416446 0.993758 Si\n0.907512 0.755599 0.659518 Si\n0.514538 0.583554 0.006241 Si\n0.907512 0.340481 0.244401 Si\n0.407512 0.659518 0.755599 Si\n0.375194 0.723214 0.276786 Si\n0.875194 0.276786 0.723214 Si\n0.407512 0.244401 0.340482 Si\n0.876486 0.619624 0.380376 Si\n0.098343 0.706215 0.757000 O\n0.432176 0.681281 0.130740 O\n0.932176 0.318718 0.869260 O\n0.598344 0.757000 0.706215 O\n0.098343 0.243000 0.293784 O\n0.598344 0.293784 0.243000 O\n0.495263 0.106406 0.347038 O\n0.820493 0.537179 0.018726 O\n0.995263 0.893593 0.652962 O\n0.495263 0.652962 0.893593 O\n0.995263 0.347038 0.106406 O\n0.941568 0.662068 0.525914 O\n0.441568 0.337931 0.474086 O\n0.941568 0.474086 0.337932 O\n0.320493 0.018726 0.537179 O\n0.441568 0.525914 0.662068 O\n0.562795 0.303557 0.696443 O\n0.432176 0.869260 0.318718 O\n0.932176 0.130740 0.681282 O\n0.062942 0.353739 0.646261 O\n0.562942 0.646261 0.353739 O\n0.320493 0.462821 0.981274 O\n0.062795 0.696442 0.303557 O\n0.820493 0.981273 0.462821 O\n",
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{
"id": "jvasp-91448",
"created_at": "2022-09-04T14:36:06.115912Z",
"updated_at": "2022-09-04T14:36:06.115940Z",
"structure_string": "Si4 O8\n1.0\n5.006967 0.087485 -0.092202\n-0.157617 5.425444 -0.306347\n-0.103594 -0.270499 6.210018\nSi O\n4 8\ndirect\n0.495054 0.728790 0.130604 Si\n0.203859 0.227193 0.100085 Si\n0.853932 0.496628 0.825507 Si\n0.335905 0.510401 0.528339 Si\n0.790955 0.717851 0.022410 O\n0.603257 0.419621 0.654656 O\n0.931944 0.248974 0.948805 O\n0.382221 0.457164 0.033103 O\n0.451306 0.733506 0.391442 O\n0.191562 0.285441 0.364159 O\n0.342607 0.962875 0.042820 O\n0.098722 0.602269 0.689490 O\n",
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"spacegroup": 1
},
{
"id": "jvasp-88107",
"created_at": "2022-09-04T14:36:04.514748Z",
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"structure_string": "Si12 O24\n1.0\n6.859275 0.000000 0.000000\n-3.429638 5.940307 -0.000000\n-0.000000 0.000000 13.574429\nSi O\n12 24\ndirect\n0.176540 0.772460 0.048717 Si\n0.227540 0.823460 0.284617 Si\n0.404080 0.227540 0.951283 Si\n0.595919 0.772460 0.951283 Si\n0.823459 0.595920 0.617950 Si\n0.176540 0.404081 0.617950 Si\n0.823459 0.227540 0.048717 Si\n0.772459 0.176541 0.284617 Si\n0.227540 0.404081 0.382050 Si\n0.595919 0.823460 0.715383 Si\n0.772459 0.595920 0.382050 Si\n0.404080 0.176541 0.715383 Si\n0.817418 0.817419 0.666667 O\n0.605654 0.394345 0.666667 O\n0.182582 -0.000000 0.000000 O\n0.211310 0.605655 0.333333 O\n0.812857 0.187142 0.166667 O\n0.187142 0.812858 0.166667 O\n0.605654 0.211310 0.000000 O\n0.500000 0.500000 0.362711 O\n0.500000 -0.000000 0.303955 O\n-0.000000 0.500000 0.029378 O\n0.394345 0.605655 0.666667 O\n0.394345 0.788691 0.000000 O\n0.187142 0.374285 0.500000 O\n0.182582 0.182582 0.666667 O\n0.500000 -0.000000 0.696045 O\n0.500000 0.500000 0.970622 O\n0.625715 0.812858 0.833333 O\n0.788690 0.394345 0.333333 O\n-0.000000 0.817419 0.333333 O\n-0.000000 0.500000 0.637289 O\n-0.000000 0.182582 0.333333 O\n0.812857 0.625715 0.500000 O\n0.817418 -0.000000 0.000000 O\n0.374285 0.187142 0.833333 O\n",
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{
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"created_at": "2022-09-04T14:36:07.076526Z",
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"structure_string": "Si6 O12\n1.0\n4.577211 -0.000000 1.611295\n1.817332 6.777340 2.144396\n-0.016873 0.047090 7.354828\nSi O\n6 12\ndirect\n0.037145 0.750000 0.250001 Si\n0.904498 0.818642 0.848713 Si\n0.571852 0.681358 0.651290 Si\n0.095501 0.181358 0.151289 Si\n0.428148 0.318642 0.348712 Si\n0.962855 0.250000 0.750001 Si\n0.732839 0.785681 0.430471 O\n0.948990 0.714319 0.069531 O\n0.371232 0.239547 0.181238 O\n0.705041 0.442565 0.680356 O\n0.207984 0.739547 0.681238 O\n0.051010 0.285681 0.930470 O\n0.267161 0.214319 0.569530 O\n0.172038 0.942565 0.180356 O\n0.294959 0.557435 0.319645 O\n0.827962 0.057435 0.819645 O\n0.628768 0.760453 0.818764 O\n0.792016 0.260453 0.318763 O\n",
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{
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"structure_string": "Si12 O24\n1.0\n5.007229 0.000000 0.000000\n-0.000000 10.892798 -2.390986\n0.000000 0.133602 11.151324\nSi O\n12 24\ndirect\n0.230471 0.994342 0.417524 Si\n0.148233 0.380311 0.619689 Si\n0.230471 0.582475 0.005658 Si\n0.229477 0.246171 0.343213 Si\n0.648233 0.619689 0.380310 Si\n0.648090 0.275176 0.724823 Si\n0.730471 0.417525 0.994341 Si\n0.729477 0.753829 0.656786 Si\n0.729477 0.343213 0.246170 Si\n0.730471 0.005658 0.582475 Si\n0.148090 0.724824 0.275176 Si\n0.229477 0.656787 0.753829 Si\n0.033435 0.292580 0.245743 O\n0.036745 0.988046 0.533408 O\n0.033435 0.754257 0.707420 O\n0.205526 0.870178 0.314265 O\n0.146900 0.108854 0.356195 O\n0.533436 0.707420 0.754257 O\n0.536745 0.011954 0.466591 O\n0.646900 0.891146 0.643804 O\n0.837836 0.696444 0.303556 O\n0.206489 0.340332 0.474564 O\n0.837756 0.351980 0.648019 O\n0.706489 0.474564 0.340331 O\n0.337756 0.648020 0.351980 O\n0.706489 0.659668 0.525436 O\n0.646900 0.356195 0.108854 O\n0.146900 0.643805 0.891146 O\n0.533436 0.245743 0.292580 O\n0.337836 0.303556 0.696443 O\n0.206489 0.525436 0.659668 O\n0.705526 0.314265 0.870178 O\n0.036745 0.466591 0.011954 O\n0.705526 0.129822 0.685735 O\n0.536745 0.533408 0.988045 O\n0.205526 0.685735 0.129822 O\n",
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{
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"structure_string": "Si2 O4\n1.0\n4.516480 -0.772413 -2.188273\n-2.571472 4.334240 -0.621306\n-0.458145 0.772360 4.997764\nSi O\n2 4\ndirect\n0.000004 -0.000000 0.000003 Si\n0.500005 0.750005 0.250002 Si\n0.357588 0.375003 0.232585 O\n0.857589 0.982587 0.625003 O\n0.142408 0.767406 0.125001 O\n0.642406 0.875002 0.017404 O\n",
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{
"id": "jvasp-34447",
"created_at": "2022-09-04T14:38:30.073542Z",
"updated_at": "2022-09-04T14:38:30.073569Z",
"structure_string": "Si4 O8\n1.0\n5.343226 0.029706 -0.598552\n-1.065465 5.236004 -0.598552\n-0.016440 -0.020237 5.485653\nSi O\n4 8\ndirect\n0.954991 0.051856 0.501790 Si\n0.372738 0.527856 0.084583 Si\n0.527857 0.372737 0.584583 Si\n0.051856 0.954989 0.001790 Si\n0.566894 0.484255 0.879934 O\n0.874063 0.898483 0.220142 O\n0.273731 0.787135 0.029130 O\n0.151780 0.265943 0.034892 O\n0.898485 0.874061 0.720142 O\n0.787136 0.273730 0.529130 O\n0.484257 0.566893 0.379934 O\n0.265944 0.151779 0.534892 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.599630295630359,
"density_atomic": 0.07816687339116833,
"volume": 153.51771766472902,
"volume_molar": 7.704210874424471,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4116585333333336,
"spacegroup": 9
}
]
}