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{
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{
"id": "jvasp-90508",
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{
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{
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"structure_string": "Si4 O8\n1.0\n0.000000 4.898603 0.089634\n8.161381 0.000000 0.000000\n0.000000 -2.364096 -4.484313\nSi O\n4 8\ndirect\n0.556059 0.937723 0.327096 Si\n0.770183 0.563965 0.325395 Si\n0.443939 0.437723 0.672904 Si\n0.229816 0.063965 0.674605 Si\n0.424606 0.944376 0.566935 O\n0.651089 0.750842 0.302495 O\n0.141158 0.556953 0.564756 O\n0.717145 0.501241 0.998788 O\n0.575393 0.444376 0.433065 O\n0.348909 0.250842 0.697505 O\n0.858841 0.056954 0.435244 O\n0.282854 0.001241 0.001212 O\n",
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{
"id": "jvasp-58347",
"created_at": "2022-09-04T14:37:45.004272Z",
"updated_at": "2022-09-04T14:37:45.004296Z",
"structure_string": "Si4 O8\n1.0\n4.967681 0.000000 -0.000000\n-0.000000 4.967681 -0.000000\n0.000000 -0.000000 6.852277\nSi O\n4 8\ndirect\n0.689864 0.689864 0.500000 Si\n0.810136 0.189864 0.750000 Si\n0.189864 0.810136 0.250000 Si\n0.310136 0.310136 0.000000 Si\n0.876473 0.764840 0.311777 O\n0.123527 0.235159 0.811777 O\n0.764840 0.876473 0.688224 O\n0.264841 0.623527 0.061776 O\n0.235159 0.123527 0.188224 O\n0.376473 0.735159 0.438224 O\n0.623527 0.264841 0.938224 O\n0.735159 0.376473 0.561777 O\n",
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{
"id": "jvasp-34502",
"created_at": "2022-09-04T14:37:20.047906Z",
"updated_at": "2022-09-04T14:37:20.047921Z",
"structure_string": "Si8 O16\n1.0\n4.514151 0.000000 0.000000\n0.000000 8.136700 0.000000\n0.000000 0.000000 9.564184\nSi O\n8 16\ndirect\n0.202063 0.168596 0.098619 Si\n0.702063 0.331404 0.598619 Si\n0.202063 0.831404 0.901380 Si\n0.297937 0.668596 0.598619 Si\n0.297937 0.331404 0.401381 Si\n0.797937 0.168596 0.901380 Si\n0.797937 0.831404 0.098619 Si\n0.702063 0.668596 0.401381 Si\n0.000000 0.000000 0.866063 O\n0.250000 0.750000 0.750000 O\n0.500000 0.788377 0.500000 O\n0.250000 0.250000 0.250000 O\n0.500000 0.500000 0.633936 O\n0.000000 0.711623 0.000000 O\n0.000000 0.650878 0.500000 O\n0.000000 0.349122 0.500000 O\n0.500000 0.849122 0.000000 O\n0.500000 0.500000 0.366063 O\n0.750000 0.750000 0.250000 O\n0.000000 0.288377 0.000000 O\n0.500000 0.150878 0.000000 O\n0.500000 0.211623 0.500000 O\n0.000000 0.000000 0.133937 O\n0.750000 0.250000 0.750000 O\n",
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{
"id": "jvasp-97720",
"created_at": "2022-09-04T14:36:12.400497Z",
"updated_at": "2022-09-04T14:36:12.400512Z",
"structure_string": "Si12 O24\n1.0\n8.711579 0.000000 -3.080009\n-4.355790 7.544449 -3.080009\n-0.000000 -0.000000 9.240025\nSi O\n12 24\ndirect\n0.249243 0.624622 0.124622 Si\n0.624622 0.500000 0.375378 Si\n0.875378 0.500000 0.124622 Si\n0.875378 0.375378 0.750757 Si\n0.624622 0.124622 0.249243 Si\n0.124622 0.875379 0.500000 Si\n0.500000 0.124622 0.875379 Si\n0.500000 0.375378 0.624622 Si\n0.750757 0.875379 0.375378 Si\n0.375378 0.750757 0.875379 Si\n0.124622 0.249243 0.624622 Si\n0.375378 0.624622 0.500000 Si\n0.262337 0.631169 0.631169 O\n0.368831 0.631169 -0.000000 O\n0.500000 0.912451 0.087549 O\n0.631169 0.000000 0.368831 O\n0.000000 0.631169 0.368831 O\n0.912451 0.087549 0.500000 O\n0.368831 0.737663 0.368831 O\n0.500000 0.587549 0.412451 O\n0.824902 0.412451 0.912451 O\n0.737663 0.368831 0.368831 O\n0.631169 0.368831 -0.000000 O\n0.087549 0.500000 0.912451 O\n0.000000 0.368831 0.631169 O\n0.412451 0.500000 0.587549 O\n0.587549 0.175098 0.087549 O\n0.587549 0.412451 0.500000 O\n0.631169 0.631169 0.262337 O\n0.087549 0.587549 0.175098 O\n0.368831 0.368831 0.737663 O\n0.631169 0.262337 0.631169 O\n0.912451 0.824902 0.412451 O\n0.412451 0.912451 0.824902 O\n0.175098 0.087549 0.587549 O\n0.368831 0.000000 0.631169 O\n",
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{
"id": "jvasp-96942",
"created_at": "2022-09-04T14:36:17.738547Z",
"updated_at": "2022-09-04T14:36:17.738568Z",
"structure_string": "Si12 O24\n1.0\n8.302035 -0.000000 -2.935213\n-4.151018 7.189773 -2.935213\n-0.000000 -0.000000 8.805639\nSi O\n12 24\ndirect\n0.885292 0.537627 0.616276 Si\n0.652336 0.614708 0.230984 Si\n0.230983 0.652335 0.614708 Si\n0.614708 0.230984 0.652336 Si\n0.962372 0.847664 0.078649 Si\n0.269016 0.883724 0.421352 Si\n0.421352 0.269016 0.883725 Si\n0.078648 0.962372 0.847665 Si\n0.616276 0.885292 0.537628 Si\n0.847665 0.078648 0.962373 Si\n0.537628 0.616276 0.885293 Si\n0.883724 0.421352 0.269017 Si\n0.117281 0.905714 0.012116 O\n0.487884 0.393598 0.105166 O\n0.594286 0.711567 0.106402 O\n0.581681 0.250000 0.831681 O\n0.106401 0.594285 0.711567 O\n0.711567 0.106402 0.594286 O\n0.668319 0.918319 0.750000 O\n0.105165 0.487884 0.393599 O\n0.012116 0.117281 0.905715 O\n0.394835 0.788433 0.382719 O\n0.918319 0.750000 0.668320 O\n0.788433 0.382718 0.394835 O\n0.250000 0.831681 0.581681 O\n0.393599 0.105165 0.487884 O\n0.073013 0.823013 0.250000 O\n0.750000 0.426987 0.676988 O\n0.382719 0.394835 0.788433 O\n0.823013 0.250000 0.073013 O\n0.831681 0.581681 0.250000 O\n0.905715 0.012116 0.117282 O\n0.250000 0.073013 0.823013 O\n0.426987 0.676987 0.750000 O\n0.750000 0.668319 0.918320 O\n0.676987 0.750000 0.426988 O\n",
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{
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"created_at": "2022-09-04T14:36:19.143535Z",
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"structure_string": "Si12 O24\n1.0\n12.732535 0.000000 0.000000\n-6.366268 11.026699 -0.000000\n0.000000 0.000000 3.782341\nSi O\n12 24\ndirect\n0.141909 0.455724 0.342460 Si\n0.858091 0.313815 0.657540 Si\n0.313815 0.858091 0.342460 Si\n0.544276 0.686185 0.342460 Si\n0.141909 0.686185 0.657540 Si\n0.455725 0.313815 0.342460 Si\n0.313815 0.455724 0.657540 Si\n0.858091 0.544276 0.342460 Si\n0.686185 0.544276 0.657540 Si\n0.455725 0.141909 0.657540 Si\n0.686185 0.141909 0.342460 Si\n0.544276 0.858091 0.657540 Si\n0.184017 0.592009 0.500000 O\n0.245850 0.491700 0.000000 O\n0.815983 0.407991 0.500000 O\n0.387301 -0.000000 0.500000 O\n0.179540 0.820460 0.500000 O\n-0.000000 0.387301 0.500000 O\n0.508300 0.754150 0.000000 O\n0.640920 0.820460 0.500000 O\n0.387301 0.387301 0.500000 O\n0.359080 0.179540 0.500000 O\n-0.000000 0.612699 0.500000 O\n0.407991 0.815983 0.500000 O\n0.754150 0.245850 0.000000 O\n0.491700 0.245850 0.000000 O\n0.179540 0.359080 0.500000 O\n0.245850 0.754150 0.000000 O\n0.592009 0.184017 0.500000 O\n0.820460 0.179540 0.500000 O\n0.612699 -0.000000 0.500000 O\n0.592009 0.407991 0.500000 O\n0.820460 0.640920 0.500000 O\n0.754150 0.508300 0.000000 O\n0.407991 0.592009 0.500000 O\n0.612699 0.612699 0.500000 O\n",
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{
"id": "jvasp-91458",
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"structure_string": "Si24 O48\n1.0\n10.789791 -0.000000 0.000000\n0.000000 10.789791 0.000000\n0.000000 0.000000 10.789791\nSi O\n24 48\ndirect\n0.250000 0.136761 0.363239 Si\n0.636761 0.250000 0.136761 Si\n0.250000 0.863239 0.363239 Si\n0.363239 0.750000 0.136761 Si\n0.863239 0.636761 0.750000 Si\n0.750000 0.863239 0.636761 Si\n0.750000 0.136761 0.363239 Si\n0.636761 0.750000 0.136761 Si\n0.250000 0.863239 0.636761 Si\n0.136761 0.636761 0.250000 Si\n0.750000 0.136761 0.636761 Si\n0.750000 0.863239 0.363239 Si\n0.636761 0.750000 0.863239 Si\n0.136761 0.636761 0.750000 Si\n0.863239 0.363239 0.750000 Si\n0.363239 0.250000 0.136761 Si\n0.636761 0.250000 0.863239 Si\n0.363239 0.250000 0.863239 Si\n0.136761 0.363239 0.250000 Si\n0.250000 0.136761 0.636761 Si\n0.363239 0.750000 0.863239 Si\n0.863239 0.363239 0.250000 Si\n0.136761 0.363239 0.750000 Si\n0.863239 0.636761 0.250000 Si\n0.000000 0.647524 0.184446 O\n0.315554 0.852476 0.500000 O\n0.750000 0.649970 0.149970 O\n0.149970 0.750000 0.649970 O\n0.647524 0.184446 0.000000 O\n0.750000 0.350029 0.850030 O\n0.147524 0.500000 0.684446 O\n0.684446 0.147524 0.500000 O\n0.647524 0.815554 0.000000 O\n0.149970 0.250000 0.350029 O\n0.649970 0.850030 0.750000 O\n0.250000 0.649970 0.149970 O\n0.149970 0.750000 0.350029 O\n0.750000 0.649970 0.850030 O\n0.184446 0.000000 0.647524 O\n0.250000 0.350029 0.850030 O\n0.815554 0.000000 0.647524 O\n0.852476 0.500000 0.684446 O\n0.147524 0.500000 0.315554 O\n0.149970 0.250000 0.649970 O\n0.500000 0.684446 0.147524 O\n0.815554 0.000000 0.352476 O\n0.684446 0.852476 0.500000 O\n0.350029 0.850030 0.250000 O\n0.850030 0.250000 0.649970 O\n0.350029 0.149970 0.750000 O\n0.850030 0.750000 0.350029 O\n0.649970 0.149970 0.750000 O\n0.500000 0.315554 0.147524 O\n0.350029 0.149970 0.250000 O\n0.000000 0.352476 0.815554 O\n0.000000 0.647524 0.815554 O\n0.500000 0.684446 0.852476 O\n0.750000 0.350029 0.149970 O\n0.649970 0.149970 0.250000 O\n0.350029 0.850030 0.750000 O\n0.850030 0.250000 0.350029 O\n0.184446 0.000000 0.352476 O\n0.352476 0.815554 0.000000 O\n0.250000 0.649970 0.850030 O\n0.315554 0.147524 0.500000 O\n0.000000 0.352476 0.184446 O\n0.649970 0.850030 0.250000 O\n0.852476 0.500000 0.315554 O\n0.352476 0.184446 0.000000 O\n0.500000 0.315554 0.852476 O\n0.850030 0.750000 0.649970 O\n0.250000 0.350029 0.149970 O\n",
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"formula_full": "Si24 O48",
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{
"id": "jvasp-34621",
"created_at": "2022-09-04T14:37:12.434655Z",
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"structure_string": "Si4 O8\n1.0\n5.096504 -0.095424 -0.766224\n-0.580727 5.064209 -0.766224\n-0.062498 -0.068767 6.828436\nSi O\n4 8\ndirect\n0.445615 0.188090 0.572369 Si\n0.811909 0.554385 0.427633 Si\n0.996372 0.998298 0.764610 Si\n0.001702 0.003625 0.235392 Si\n0.241251 0.209976 0.733432 O\n0.530654 0.469345 0.500001 O\n0.013999 0.707257 0.633908 O\n0.912928 0.287973 0.321171 O\n0.790022 0.758749 0.266570 O\n0.018840 0.981160 0.000001 O\n0.712026 0.087071 0.678831 O\n0.292742 0.986001 0.366094 O\n",
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{
"id": "jvasp-58260",
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"structure_string": "Si3 O6\n1.0\n2.550873 -4.418242 -0.000000\n2.550873 4.418242 -0.000000\n-0.000000 -0.000000 5.594974\nSi O\n3 6\ndirect\n-0.000000 0.500000 0.833332 Si\n0.500000 -0.000000 0.500000 Si\n0.499999 0.499999 0.166667 Si\n0.584077 0.792037 0.333333 O\n0.792037 0.207961 0.666666 O\n0.792037 0.584077 0.000000 O\n0.415922 0.207961 0.333333 O\n0.207961 0.792037 0.666666 O\n0.207961 0.415922 0.000000 O\n",
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"density_atomic": 0.07136349385708654,
"volume": 126.11490152126684,
"volume_molar": 8.4386854321623,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.3907418666666669,
"spacegroup": 181
},
{
"id": "jvasp-57511",
"created_at": "2022-09-04T14:37:18.963105Z",
"updated_at": "2022-09-04T14:37:18.963133Z",
"structure_string": "Si6 O12\n1.0\n7.667520 -0.005544 -3.770113\n-6.053468 4.705998 -3.770113\n-0.001904 -0.005545 8.544273\nSi O\n6 12\ndirect\n0.805878 0.805878 0.184593 Si\n0.194123 0.815409 0.194124 Si\n0.184593 0.805878 0.805878 Si\n0.815409 0.194124 0.194124 Si\n0.805879 0.184594 0.805879 Si\n0.194124 0.194124 0.815409 Si\n0.500001 0.000001 0.500001 O\n0.000000 0.822637 0.177366 O\n0.000001 0.000001 0.500000 O\n0.822637 0.000001 0.177366 O\n0.000000 0.500000 0.000000 O\n0.177365 0.822636 0.000001 O\n0.822637 0.177366 0.000001 O\n0.177366 0.000001 0.822637 O\n0.000001 0.500001 0.500001 O\n0.000001 0.177366 0.822637 O\n0.500000 0.500001 0.000001 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9455215901214928,
"density_atomic": 0.058498833495835977,
"volume": 307.69844327376654,
"volume_molar": 10.294462983486095,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4741952000000005,
"spacegroup": 166
}
]
}