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{
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{
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{
"id": "jvasp-34491",
"created_at": "2022-09-04T14:37:19.830923Z",
"updated_at": "2022-09-04T14:37:19.830945Z",
"structure_string": "Si8 O16\n1.0\n4.805242 0.000000 1.129147\n2.402620 7.601787 0.564574\n0.009096 0.000000 10.750546\nSi O\n8 16\ndirect\n0.886425 0.379843 0.615971 Si\n0.113575 0.620157 0.384029 Si\n0.382239 0.120157 0.884030 Si\n0.497604 0.120157 0.615971 Si\n0.617761 0.879843 0.115971 Si\n0.502396 0.879843 0.384029 Si\n0.266268 0.620157 0.115971 Si\n0.733732 0.379843 0.884030 Si\n0.500000 -0.000000 0.500000 O\n0.423012 0.750000 0.153975 O\n0.038162 0.250000 0.923676 O\n0.498729 0.002542 0.750000 O\n0.500000 0.500000 -0.000000 O\n0.826987 0.750000 0.346025 O\n0.173013 0.250000 0.653976 O\n0.248729 0.502543 0.250000 O\n0.961838 0.750000 0.076324 O\n0.501271 0.997458 0.250000 O\n0.000000 0.500000 0.500000 O\n0.711838 0.250000 0.576324 O\n0.576988 0.250000 0.846025 O\n0.288162 0.750000 0.423676 O\n0.751271 0.497458 0.750000 O\n0.500000 -0.000000 0.000000 O\n",
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{
"id": "jvasp-34702",
"created_at": "2022-09-04T14:38:14.701297Z",
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"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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{
"id": "jvasp-34342",
"created_at": "2022-09-04T14:37:16.411322Z",
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"structure_string": "Si8 O16\n1.0\n4.726833 0.000000 0.000000\n0.000000 6.901720 0.000000\n0.000000 0.000000 9.800308\nSi O\n8 16\ndirect\n0.771535 0.924572 0.896613 Si\n0.771535 0.575428 0.396613 Si\n0.771535 0.424572 0.103387 Si\n0.771535 0.075428 0.603387 Si\n0.228464 0.424572 0.603387 Si\n0.228464 0.575428 0.896613 Si\n0.228464 0.924572 0.396613 Si\n0.228464 0.075428 0.103387 Si\n0.651105 0.000000 0.750000 O\n0.500000 0.000000 0.500000 O\n0.651105 0.500000 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.250000 0.665724 O\n0.348895 0.500000 0.750000 O\n0.000000 0.250000 0.165724 O\n0.000000 0.750000 0.834277 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.348895 0.000000 0.250000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.750000 0.334277 O\n0.000000 0.000000 0.000000 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-34558",
"created_at": "2022-09-04T14:37:12.947081Z",
"updated_at": "2022-09-04T14:37:12.947106Z",
"structure_string": "Si8 O16\n1.0\n4.193177 -0.000000 0.000000\n-0.000000 7.697544 0.000000\n0.000000 0.000000 8.325300\nSi O\n8 16\ndirect\n0.233398 0.880138 0.884768 Si\n0.766603 0.380139 0.615232 Si\n0.233398 0.119861 0.615232 Si\n0.233398 0.619861 0.384768 Si\n0.766603 0.619861 0.884768 Si\n0.233398 0.380139 0.115232 Si\n0.766603 0.880138 0.384768 Si\n0.766603 0.119861 0.115232 Si\n0.586902 0.000000 0.250000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.750000 0.785149 O\n0.000000 0.000000 0.000000 O\n0.500000 0.750000 0.971686 O\n0.500000 0.750000 0.471686 O\n0.500000 0.250000 0.028314 O\n0.000000 0.250000 0.214851 O\n0.413098 0.500000 0.250000 O\n0.500000 0.250000 0.528314 O\n0.000000 0.500000 0.000000 O\n0.413098 0.000000 0.750000 O\n0.000000 0.750000 0.285149 O\n0.000000 0.250000 0.714851 O\n0.586902 0.500000 0.750000 O\n0.000000 0.000000 0.500000 O\n",
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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-22633",
"created_at": "2022-09-04T14:36:44.370256Z",
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"structure_string": "Si8 C8\n1.0\n3.101203 0.000000 0.000000\n-1.550601 2.685721 -0.000000\n0.000000 0.000000 20.284928\nSi C\n8 8\ndirect\n0.333333 0.666667 0.875211 Si\n0.333333 0.666667 0.624992 Si\n0.000000 0.000000 0.000105 Si\n0.666666 0.333333 0.750093 Si\n0.666666 0.333333 0.375211 Si\n0.333333 0.666667 0.250093 Si\n0.000000 0.000000 0.500105 Si\n0.666666 0.333333 0.124992 Si\n0.333333 0.666667 0.344114 C\n0.666666 0.333333 0.218706 C\n0.666666 0.333333 0.844114 C\n0.000000 0.000000 0.593852 C\n0.333333 0.666667 0.968929 C\n0.000000 0.000000 0.093852 C\n0.333333 0.666667 0.718706 C\n0.666666 0.333333 0.468929 C\n",
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{
"id": "jvasp-98821",
"created_at": "2022-09-04T14:36:01.349966Z",
"updated_at": "2022-09-04T14:36:01.349977Z",
"structure_string": "Si8 Br32\n1.0\n10.945056 -0.000000 0.000000\n-0.000000 10.945056 0.000000\n-0.000000 -0.000000 10.945056\nSi Br\n8 32\ndirect\n0.370029 0.629972 0.129972 Si\n0.129972 0.129972 0.129972 Si\n0.870029 0.870029 0.870029 Si\n0.129972 0.370029 0.629972 Si\n0.629972 0.129972 0.370029 Si\n0.870029 0.629972 0.370029 Si\n0.370029 0.870029 0.629972 Si\n0.629972 0.370029 0.870029 Si\n0.246860 0.253140 0.746860 Br\n0.008242 0.252563 0.517763 Br\n0.752563 0.517763 0.491758 Br\n0.982238 0.991759 0.752563 Br\n0.008242 0.247438 0.017763 Br\n0.747438 0.017763 0.491758 Br\n0.491758 0.752563 0.517763 Br\n0.482237 0.991759 0.747438 Br\n0.753140 0.746860 0.253140 Br\n0.246860 0.246860 0.246860 Br\n0.253140 0.746860 0.246860 Br\n0.753140 0.753140 0.753140 Br\n0.991759 0.752563 0.982238 Br\n0.247438 0.017763 0.008242 Br\n0.247438 0.482237 0.508242 Br\n0.982238 0.508242 0.252563 Br\n0.252563 0.982238 0.508242 Br\n0.991759 0.747438 0.482237 Br\n0.252563 0.517763 0.008242 Br\n0.517763 0.491758 0.752563 Br\n0.482237 0.508242 0.247438 Br\n0.017763 0.491758 0.747438 Br\n0.508242 0.252563 0.982238 Br\n0.746860 0.253140 0.753140 Br\n0.746860 0.246860 0.253140 Br\n0.017763 0.008242 0.247438 Br\n0.752563 0.982238 0.991759 Br\n0.508242 0.247438 0.482237 Br\n0.747438 0.482237 0.991759 Br\n0.253140 0.753140 0.746860 Br\n0.517763 0.008242 0.252563 Br\n0.491758 0.747438 0.017763 Br\n",
"nsites": 40,
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{
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{
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"created_at": "2022-09-04T14:37:05.175055Z",
"updated_at": "2022-09-04T14:37:05.175079Z",
"structure_string": "Si8 As16\n1.0\n15.011172 0.000000 0.000000\n0.000000 10.242490 0.000000\n0.000000 0.000000 3.711829\nSi As\n8 16\ndirect\n0.264886 0.196155 0.500001 Si\n0.735115 0.803844 0.500001 Si\n0.764885 0.303845 0.500001 Si\n0.235115 0.696155 0.500001 Si\n0.143661 0.413529 0.000000 Si\n0.856340 0.586470 0.000000 Si\n0.643660 0.086470 0.000000 Si\n0.356339 0.913529 0.000000 Si\n0.704909 0.658886 0.000000 As\n0.295090 0.341115 0.000000 As\n0.106712 0.553566 0.500001 As\n0.893288 0.446433 0.500001 As\n0.606711 0.946432 0.500001 As\n0.393288 0.053567 0.500001 As\n0.458439 0.730551 0.000000 As\n0.386575 0.600467 0.500001 As\n0.958439 0.769449 0.000000 As\n0.041561 0.230551 0.000000 As\n0.795090 0.158886 0.000000 As\n0.613424 0.399533 0.500001 As\n0.886576 0.899534 0.500001 As\n0.113424 0.100467 0.500001 As\n0.541560 0.269450 0.000000 As\n0.204910 0.841114 0.000000 As\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"As"
],
"chemical_system": "As-Si",
"density": 4.14168418652534,
"density_atomic": 0.04205359533904488,
"volume": 570.7003124585896,
"volume_molar": 14.3201567225067,
"formula_full": "Si8 As16",
"formula_reduced": "SiAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.2806273666666668,
"spacegroup": 55
}
]
}