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{
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{
"id": "jvasp-57816",
"created_at": "2022-09-04T14:38:31.246015Z",
"updated_at": "2022-09-04T14:38:31.246046Z",
"structure_string": "Si8 O16\n1.0\n3.879735 0.000000 0.000000\n0.000000 8.699506 0.000000\n0.000000 0.000000 9.865029\nSi O\n8 16\ndirect\n0.343093 0.325127 0.608076 Si\n0.656906 0.674873 0.608076 Si\n0.343093 0.825127 0.891924 Si\n0.656906 0.174873 0.891924 Si\n0.343093 0.174873 0.108076 Si\n0.656906 0.825127 0.108076 Si\n0.343093 0.674873 0.391924 Si\n0.656906 0.325127 0.391924 Si\n0.499999 0.250000 0.750000 O\n0.499999 0.250000 0.250000 O\n0.499999 0.500000 0.633902 O\n0.499999 0.750000 0.750000 O\n0.000000 0.644680 0.500000 O\n0.499999 0.699420 0.000000 O\n0.499999 0.000000 0.866098 O\n0.499999 0.500000 0.366098 O\n0.499999 0.000000 0.133902 O\n0.000000 0.144680 0.000000 O\n0.000000 0.855321 0.000000 O\n0.499999 0.300580 0.000000 O\n0.499999 0.750000 0.250000 O\n0.000000 0.355320 0.500000 O\n0.499999 0.199420 0.500000 O\n0.499999 0.800581 0.500000 O\n",
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{
"id": "jvasp-90508",
"created_at": "2022-09-04T14:35:56.509636Z",
"updated_at": "2022-09-04T14:35:56.509669Z",
"structure_string": "Si3 O6\n1.0\n4.903635 -0.722480 -0.141777\n-3.077503 3.885434 0.141777\n-0.049862 0.028788 5.716901\nSi O\n3 6\ndirect\n0.064221 0.533694 0.985606 Si\n0.554364 0.554363 0.666667 Si\n0.533695 0.064220 0.347727 Si\n0.047032 0.567419 0.281266 O\n0.245462 0.392823 0.875810 O\n0.666915 0.928074 0.541781 O\n0.392823 0.245462 0.457522 O\n0.928076 0.666913 0.791552 O\n0.567420 0.047032 0.052068 O\n",
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"density": 3.1119945152247626,
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"volume": 96.18171910445191,
"volume_molar": 6.435776122064341,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
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"spacegroup": 5
},
{
"id": "jvasp-88050",
"created_at": "2022-09-04T14:35:50.669391Z",
"updated_at": "2022-09-04T14:35:50.669417Z",
"structure_string": "Si3 O6\n1.0\n5.273615 0.017146 -0.695418\n-0.795361 5.213321 -0.695422\n0.014687 0.017149 5.319248\nSi O\n3 6\ndirect\n0.716509 0.283491 0.500000 Si\n0.499999 0.716510 0.283492 Si\n0.283491 0.499999 0.716510 Si\n0.308451 0.691549 0.500002 O\n0.499998 0.308451 0.691550 O\n0.691551 0.500000 0.308450 O\n0.000002 0.331956 0.668046 O\n0.668046 0.000001 0.331954 O\n0.331954 0.668044 -0.000002 O\n",
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"density": 2.043951862175685,
"density_atomic": 0.06145847996035475,
"volume": 146.4403285894097,
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"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
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"spacegroup": 155
},
{
"id": "jvasp-97444",
"created_at": "2022-09-04T14:36:02.034275Z",
"updated_at": "2022-09-04T14:36:02.034305Z",
"structure_string": "Si8 O16\n1.0\n6.677961 -0.560825 0.000000\n-1.079132 6.614013 -0.000000\n-0.000000 0.000000 9.183742\nSi O\n8 16\ndirect\n0.680680 0.927810 0.415382 Si\n0.927811 0.680679 0.915382 Si\n0.319320 0.072189 0.915382 Si\n0.680680 0.927810 0.084618 Si\n0.319320 0.072189 0.584618 Si\n0.072189 0.319320 0.415382 Si\n0.927811 0.680679 0.584618 Si\n0.072189 0.319320 0.084618 Si\n0.500000 -0.000000 0.000000 O\n0.606996 0.859733 0.250000 O\n0.140266 0.393004 0.250000 O\n0.883546 0.116453 0.410641 O\n0.733556 0.733556 0.000000 O\n0.116454 0.883545 0.910641 O\n0.266444 0.266443 0.500000 O\n0.733556 0.733556 0.500000 O\n0.859734 0.606995 0.750000 O\n0.393004 0.140266 0.750000 O\n0.500000 -0.000000 0.500000 O\n0.883546 0.116453 0.089359 O\n0.116454 0.883545 0.589359 O\n0.266444 0.266443 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 24,
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"elements": [
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"density": 1.995094477426876,
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"formula_full": "Si8 O16",
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},
{
"id": "jvasp-34702",
"created_at": "2022-09-04T14:38:14.701297Z",
"updated_at": "2022-09-04T14:38:14.701325Z",
"structure_string": "Si8 O16\n1.0\n4.753683 0.000000 0.000000\n0.000000 8.133819 0.000000\n0.000000 0.000000 8.651944\nSi O\n8 16\ndirect\n0.140782 0.062877 0.159251 Si\n0.140782 0.437123 0.659251 Si\n0.640782 0.562877 0.840748 Si\n0.359218 0.437123 0.159251 Si\n0.859217 0.562877 0.340748 Si\n0.859217 0.937124 0.840748 Si\n0.640782 0.937124 0.340748 Si\n0.359218 0.062877 0.659251 Si\n0.094255 0.943453 0.702681 O\n0.250000 0.250000 0.139383 O\n0.500000 0.500000 0.000000 O\n0.905744 0.443453 0.797318 O\n0.749999 0.750000 0.860617 O\n0.749999 0.750000 0.360617 O\n0.000000 0.500000 0.500000 O\n0.250000 0.250000 0.639383 O\n0.405744 0.943453 0.202681 O\n0.094255 0.556547 0.202681 O\n0.000000 0.000000 0.000000 O\n0.405744 0.556547 0.702681 O\n0.594255 0.443453 0.297318 O\n0.594255 0.056547 0.797318 O\n0.905744 0.056547 0.297318 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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"density": 2.3859518179348274,
"density_atomic": 0.07174189113868455,
"volume": 334.5325808822839,
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"formula_full": "Si8 O16",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.3921918666666668,
"spacegroup": 56
},
{
"id": "jvasp-34685",
"created_at": "2022-09-04T14:38:12.119657Z",
"updated_at": "2022-09-04T14:38:12.119687Z",
"structure_string": "Si4 O8\n1.0\n4.085663 -0.000004 -1.038709\n-0.302392 4.323812 -1.189422\n-0.037208 -0.025592 8.408318\nSi O\n4 8\ndirect\n0.937205 0.187208 0.874415 Si\n0.189163 0.439161 0.378321 Si\n0.310839 0.060836 0.621679 Si\n0.562792 0.312799 0.125586 Si\n0.110609 0.297558 0.742870 O\n0.867739 0.202441 0.257128 O\n0.389389 0.554696 0.257128 O\n0.249999 0.064205 0.000003 O\n0.082023 0.749997 0.500000 O\n0.417979 0.249998 0.500000 O\n0.749998 0.435802 -0.000003 O\n0.632260 0.945306 0.742875 O\n",
"nsites": 12,
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"elements": [
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"density": 2.692205753169406,
"density_atomic": 0.08095047461352195,
"volume": 148.2387849767532,
"volume_molar": 7.43929024351151,
"formula_full": "Si4 O8",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.4398585333333336,
"spacegroup": 24
},
{
"id": "jvasp-34676",
"created_at": "2022-09-04T14:38:12.610488Z",
"updated_at": "2022-09-04T14:38:12.610509Z",
"structure_string": "Si4 O8\n1.0\n5.171834 -0.172553 -1.496511\n-1.471588 4.961057 -1.496511\n0.070750 0.091558 6.843018\nSi O\n4 8\ndirect\n0.786716 0.792564 0.778589 Si\n0.560183 0.192539 0.620953 Si\n0.807461 0.439817 0.379048 Si\n0.207437 0.213284 0.221412 Si\n0.023323 0.417739 0.254376 O\n0.268484 0.104403 0.426609 O\n0.895596 0.731518 0.573392 O\n0.043308 0.956692 0.000000 O\n0.621241 0.502772 0.786291 O\n0.497228 0.378759 0.213709 O\n0.787007 0.212993 0.500000 O\n0.582262 -0.023322 0.745624 O\n",
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"elements": [
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"density": 2.276702238842766,
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"volume": 175.2927119534578,
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"formula_full": "Si4 O8",
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"spacegroup": 5
},
{
"id": "jvasp-97631",
"created_at": "2022-09-04T14:38:14.999899Z",
"updated_at": "2022-09-04T14:38:14.999926Z",
"structure_string": "Si12 O24\n1.0\n10.046065 0.000000 -0.000000\n-5.023032 8.700147 -0.000000\n0.000000 -0.000000 10.310752\nSi O\n12 24\ndirect\n0.568049 0.136098 0.604533 Si\n0.568049 0.431951 0.895467 Si\n0.568049 0.136098 0.895467 Si\n0.431951 0.863903 0.104533 Si\n0.431951 0.863903 0.395467 Si\n0.863902 0.431951 0.895467 Si\n0.136098 0.568049 0.104533 Si\n0.431951 0.568049 0.395467 Si\n0.863902 0.431951 0.604533 Si\n0.568049 0.431951 0.604533 Si\n0.431951 0.568049 0.104533 Si\n0.136098 0.568049 0.395467 Si\n0.061975 0.530987 0.250000 O\n0.500000 -0.000000 0.500000 O\n0.754325 0.508650 0.585934 O\n0.245676 0.754325 0.414066 O\n0.469013 0.530987 0.250000 O\n0.754324 0.245675 0.914066 O\n0.491350 0.245675 0.914066 O\n0.500000 -0.000000 0.000000 O\n0.938025 0.469013 0.750000 O\n0.000000 0.500000 0.000000 O\n0.508649 0.754325 0.414066 O\n0.500000 0.500000 0.500000 O\n0.491350 0.245675 0.585934 O\n0.245676 0.754325 0.085934 O\n0.245675 0.491351 0.414066 O\n0.530987 0.061975 0.750000 O\n0.500000 0.500000 0.000000 O\n0.754324 0.245675 0.585934 O\n0.508649 0.754325 0.085934 O\n0.754325 0.508650 0.914066 O\n0.530987 0.469013 0.750000 O\n0.245675 0.491351 0.085934 O\n0.469013 0.938026 0.250000 O\n0.000000 0.500000 0.500000 O\n",
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"density_atomic": 0.03994749814365003,
"volume": 901.1828443059203,
"volume_molar": 15.075138719187267,
"formula_full": "Si12 O24",
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"spacegroup": 194
},
{
"id": "jvasp-34733",
"created_at": "2022-09-04T14:37:10.729829Z",
"updated_at": "2022-09-04T14:37:10.729865Z",
"structure_string": "Si4 O8\n1.0\n4.592410 -0.000023 1.368214\n2.167217 4.467757 1.117036\n0.028292 0.165200 8.296093\nSi O\n4 8\ndirect\n0.701114 0.061882 0.313697 Si\n0.298886 0.938119 0.686302 Si\n0.923319 0.561864 0.813693 Si\n0.076681 0.438137 0.186307 Si\n0.854595 0.283815 0.320900 O\n0.459297 0.216220 0.179103 O\n0.004309 0.249992 0.749994 O\n0.995690 0.750009 0.250005 O\n0.145405 0.716186 0.679100 O\n0.540703 0.783781 0.820896 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"volume": 169.68720855859257,
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"formula_full": "Si4 O8",
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"spacegroup": 15
},
{
"id": "jvasp-58370",
"created_at": "2022-09-04T14:37:15.013982Z",
"updated_at": "2022-09-04T14:37:15.014003Z",
"structure_string": "Si4 O8\n1.0\n4.902273 0.000000 0.000000\n-2.451137 4.441455 0.000000\n0.000000 0.000000 8.163485\nSi O\n4 8\ndirect\n0.770344 0.326300 0.813108 Si\n0.444044 0.673699 0.686891 Si\n0.229654 0.673699 0.313109 Si\n0.555954 0.326300 0.186891 Si\n0.575810 0.434425 0.693845 O\n0.141385 0.565574 0.806154 O\n0.424188 0.565574 0.193846 O\n0.858613 0.434425 0.306154 O\n0.348654 0.697307 0.500000 O\n0.651345 0.302691 0.000000 O\n0.282969 0.000000 0.250000 O\n0.717031 0.000000 0.750000 O\n",
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"formula_full": "Si4 O8",
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"energy_above_hull": 1.3924518666666668,
"spacegroup": 20
},
{
"id": "jvasp-34660",
"created_at": "2022-09-04T14:37:14.401744Z",
"updated_at": "2022-09-04T14:37:14.401764Z",
"structure_string": "Si4 O8\n1.0\n5.132921 -0.058086 0.002983\n0.465633 5.246286 -0.017214\n1.927633 2.031113 6.444338\nSi O\n4 8\ndirect\n0.387064 0.717927 0.593142 Si\n0.439352 0.634001 0.049238 Si\n0.179965 0.275097 0.440889 Si\n0.864586 0.695428 0.247041 Si\n0.450197 0.634479 0.818121 O\n0.169052 0.962278 0.573446 O\n0.263074 0.457479 0.568121 O\n0.726034 0.740791 0.054916 O\n0.668087 0.829630 0.414078 O\n0.177671 0.809609 0.139953 O\n0.890929 0.381167 0.386404 O\n0.398429 0.330573 0.211972 O\n",
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"elements": [
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"density": 2.295378471583107,
"density_atomic": 0.0690184903117325,
"volume": 173.8664515233552,
"volume_molar": 8.725402037628012,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4170452000000004,
"spacegroup": 1
},
{
"id": "jvasp-57499",
"created_at": "2022-09-04T14:37:10.951587Z",
"updated_at": "2022-09-04T14:37:10.951611Z",
"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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"elements": [
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"density": 2.7200645564130137,
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"volume": 220.08079301813078,
"volume_molar": 7.3630973007089375,
"formula_full": "Si6 O12",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.4623352,
"spacegroup": 148
}
]
}