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{
"id": "jvasp-25331",
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"updated_at": "2022-09-04T14:37:54.986745Z",
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{
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{
"id": "jvasp-25043",
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"structure_string": "Se3\n1.0\n4.236454 -0.000000 -0.000000\n-2.118227 3.668877 0.000000\n-0.000000 0.000000 5.131578\nSe\n3\ndirect\n0.237168 0.000000 0.333333 Se\n-0.000000 0.237168 0.666667 Se\n0.762831 0.762833 0.000000 Se\n",
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"spacegroup": 152
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{
"id": "jvasp-32747",
"created_at": "2022-09-04T14:36:30.741305Z",
"updated_at": "2022-09-04T14:36:30.741331Z",
"structure_string": "Si2 Se4\n1.0\n5.665409 0.000000 -2.844430\n-1.298623 4.684534 -2.586538\n-0.138284 0.473749 6.788843\nSi Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 -0.000000 0.000000 Si\n0.142364 0.406131 0.284727 Se\n0.357637 0.121404 0.715273 Se\n0.857637 0.593868 0.715273 Se\n0.642364 0.878595 0.284726 Se\n",
"nsites": 6,
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"elements": [
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"density": 3.3029902282489156,
"density_atomic": 0.032081425694874766,
"volume": 187.0241072533925,
"volume_molar": 18.771424989887777,
"formula_full": "Si2 Se4",
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"formula_anonymous": "AB2",
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"spacegroup": 72
},
{
"id": "jvasp-22639",
"created_at": "2022-09-04T14:36:49.913820Z",
"updated_at": "2022-09-04T14:36:49.913840Z",
"structure_string": "Si2 Se4\n1.0\n5.271148 -0.000000 -2.710554\n-1.430210 5.041607 -2.781295\n-0.041783 0.027627 6.399356\nSi Se\n2 4\ndirect\n0.750000 0.000000 0.000001 Si\n0.250000 0.000000 0.000000 Si\n0.124368 0.343414 0.248735 Se\n0.875633 0.656587 0.751268 Se\n0.375633 0.094680 0.751267 Se\n0.624368 0.905321 0.248736 Se\n",
"nsites": 6,
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"elements": [
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"density": 3.633663803945555,
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"volume": 170.00439006882556,
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"formula_full": "Si2 Se4",
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},
{
"id": "jvasp-8514",
"created_at": "2022-09-04T14:36:53.505973Z",
"updated_at": "2022-09-04T14:36:53.505993Z",
"structure_string": "Si2 Se4\n1.0\n8.633196 0.000000 -4.334466\n-1.399032 5.053887 -2.786529\n-2.486381 -0.967224 5.812578\nSi Se\n2 4\ndirect\n0.249983 0.250001 0.500001 Si\n0.750019 0.750001 0.500001 Si\n0.624714 0.281376 0.000577 Se\n0.124137 0.218625 -0.000577 Se\n0.375287 0.718625 -0.000577 Se\n0.875864 0.781376 0.000577 Se\n",
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"elements": [
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},
{
"id": "jvasp-103216",
"created_at": "2022-09-04T14:36:46.236728Z",
"updated_at": "2022-09-04T14:36:46.236738Z",
"structure_string": "Si2 Se4\n1.0\n5.586455 0.084130 -3.135383\n-1.099794 5.094231 -3.726318\n-0.632049 -0.084130 6.374921\nSi Se\n2 4\ndirect\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.904959 0.624219 0.280740 Se\n0.343480 0.124219 0.219261 Se\n0.095042 0.375781 0.719261 Se\n0.656521 0.875781 0.780739 Se\n",
"nsites": 6,
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"volume": 170.07315555218298,
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"formula_full": "Si2 Se4",
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},
{
"id": "jvasp-123708",
"created_at": "2022-09-04T14:38:53.012578Z",
"updated_at": "2022-09-04T14:38:53.012608Z",
"structure_string": "Si1 Se2\n1.0\n0.967977 -3.461676 -0.077334\n2.513911 4.354222 -0.000000\n0.152573 -0.088088 5.864665\nSi Se\n1 2\ndirect\n-0.000000 0.166677 0.166667 Si\n0.500045 0.666683 0.419399 Se\n0.499955 0.166638 0.913933 Se\n",
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"volume": 75.82315373975197,
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"formula_full": "Si1 Se2",
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"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 115
},
{
"id": "jvasp-37216",
"created_at": "2022-09-04T14:37:56.941168Z",
"updated_at": "2022-09-04T14:37:56.941197Z",
"structure_string": "Si3 Se1\n1.0\n-0.000000 3.273125 3.273125\n3.273125 -0.000000 3.273125\n3.273125 3.273125 0.000000\nSi Se\n3 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.499999 0.499999 0.499999 Si\n0.249999 0.249999 0.249999 Si\n0.749998 0.749998 0.749998 Se\n",
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"volume": 70.13224953759764,
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"formula_full": "Si3 Se1",
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"spacegroup": 225
},
{
"id": "jvasp-93762",
"created_at": "2022-09-04T14:36:31.532768Z",
"updated_at": "2022-09-04T14:36:31.532798Z",
"structure_string": "Th2 Si2 Se2\n1.0\n4.020674 0.000000 -0.000000\n0.000000 4.020674 -0.000000\n-2.010337 -2.010337 8.866274\nTh Si Se\n2 2 2\ndirect\n0.868824 0.868824 0.737651 Th\n0.131174 0.131174 0.262349 Th\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.689094 0.689094 0.378190 Se\n0.310904 0.310904 0.621809 Se\n",
"nsites": 6,
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"elements": [
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"density": 7.8568227532195305,
"density_atomic": 0.041861267968234535,
"volume": 143.3305843614905,
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"formula_full": "Th2 Si2 Se2",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-91346",
"created_at": "2022-09-04T14:36:12.801886Z",
"updated_at": "2022-09-04T14:36:12.801920Z",
"structure_string": "Tl16 Si4 Se16\n1.0\n6.936707 -0.019204 -0.914193\n-3.141073 6.249813 -0.165852\n-0.052306 0.003332 25.016677\nTl Si Se\n16 4 16\ndirect\n0.728551 0.349539 -0.000290 Tl\n0.271450 0.650461 0.000290 Tl\n0.150171 0.271159 0.499710 Tl\n0.433202 0.328382 0.321768 Tl\n0.506614 0.111434 0.178232 Tl\n0.566799 0.671618 0.678232 Tl\n0.493386 0.888566 0.821768 Tl\n0.103448 0.331746 0.164036 Tl\n0.667711 0.939412 0.335965 Tl\n0.896553 0.668254 0.835965 Tl\n0.332289 0.060588 0.664036 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.082087 0.832087 0.250000 Tl\n0.917913 0.167913 0.750000 Tl\n0.849829 0.728840 0.500290 Tl\n0.935527 0.440383 0.623479 Si\n0.683097 0.687952 0.123479 Si\n0.064473 0.559617 0.376521 Si\n0.316903 0.312047 0.876521 Si\n0.609472 0.417687 0.582931 Se\n0.014418 0.604176 0.709904 Se\n0.018153 0.710092 0.117789 Se\n0.907696 0.099637 0.617789 Se\n0.981848 0.289908 0.882211 Se\n0.394272 0.304514 0.790096 Se\n0.793534 0.337990 0.422750 Se\n0.206466 0.662010 0.577250 Se\n0.584760 0.629216 0.922750 Se\n0.665245 0.973459 0.082931 Se\n0.390529 0.582313 0.417069 Se\n0.334755 0.026541 0.917069 Se\n0.415240 0.370784 0.077250 Se\n0.605728 0.695486 0.209904 Se\n0.092304 0.900363 0.382211 Se\n0.985582 0.395824 0.290096 Se\n",
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],
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"density": 7.124954675154874,
"density_atomic": 0.03324847623037098,
"volume": 1082.756387106716,
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"formula_full": "Tl16 Si4 Se16",
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"formula_anonymous": "AB4C4",
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"spacegroup": 15
},
{
"id": "jvasp-11170",
"created_at": "2022-09-04T14:36:41.105620Z",
"updated_at": "2022-09-04T14:36:41.105650Z",
"structure_string": "Tl4 Si2 Se6\n1.0\n6.916449 0.011532 -0.013362\n-2.738696 -6.363452 0.096351\n-3.252108 1.379904 -8.061229\nTl Si Se\n4 2 6\ndirect\n0.742799 0.319480 0.104359 Tl\n0.257201 0.680521 0.895641 Tl\n0.887805 0.059618 0.668861 Tl\n0.112195 0.940382 0.331139 Tl\n0.431732 0.547345 0.318597 Si\n0.568267 0.452655 0.681403 Si\n0.764066 0.712663 0.909021 Se\n0.235934 0.287338 0.090979 Se\n0.521335 0.885832 0.271052 Se\n0.478665 0.114169 0.728948 Se\n0.234484 0.473455 0.494865 Se\n0.765516 0.526546 0.505135 Se\n",
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}