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{
"id": "jvasp-39087",
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"updated_at": "2022-09-04T14:37:55.837105Z",
"structure_string": "Si3 Ge1\n1.0\n-0.000000 3.224091 3.224091\n3.224091 0.000000 3.224091\n3.224091 3.224091 0.000000\nSi Ge\n3 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250001 0.250001 0.250001 Si\n0.750000 0.750000 0.750000 Ge\n",
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{
"id": "jvasp-92177",
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"structure_string": "Si7 Ge1\n1.0\n5.520391 -0.000000 -0.000000\n0.000000 5.520391 0.000000\n-0.000000 -0.000000 5.520391\nSi Ge\n7 1\ndirect\n0.252642 0.252642 0.252642 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.747358 0.252642 0.747358 Si\n0.747358 0.747358 0.252642 Si\n0.252642 0.747358 0.747358 Si\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "jvasp-1073",
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"structure_string": "Si2 Ge2\n1.0\n1.973247 -3.417763 0.000000\n1.973247 3.417763 0.000000\n0.000000 0.000000 6.527222\nSi Ge\n2 2\ndirect\n0.333334 0.666668 0.374439 Si\n0.666668 0.333334 0.874439 Si\n0.333334 0.666668 0.000560 Ge\n0.666668 0.333334 0.500560 Ge\n",
"nsites": 4,
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"volume": 88.04035289188228,
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"spacegroup": 186
},
{
"id": "jvasp-39091",
"created_at": "2022-09-04T14:38:05.821792Z",
"updated_at": "2022-09-04T14:38:05.821823Z",
"structure_string": "Si3 F1\n1.0\n-2.140379 2.140379 3.027150\n2.140379 -2.140379 3.027150\n2.140379 2.140379 -3.027150\nSi F\n3 1\ndirect\n0.749998 0.249999 0.499999 Si\n0.249999 0.749998 0.499999 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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"density": 3.0908966649374334,
"density_atomic": 0.07210820685675805,
"volume": 55.4721879015234,
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"formula_full": "Si3 F1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-20202",
"created_at": "2022-09-04T14:38:31.833296Z",
"updated_at": "2022-09-04T14:38:31.833311Z",
"structure_string": "Si1 F4\n1.0\n4.325051 -0.000000 -1.529136\n-2.162525 3.745604 -1.529136\n-0.000000 -0.000000 4.587409\nSi F\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.654561 F\n0.345439 0.345439 0.345439 F\n0.654560 0.000000 -0.000001 F\n-0.000001 0.654560 -0.000001 F\n",
"nsites": 5,
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"elements": [
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"density": 2.325584496890311,
"density_atomic": 0.06728053697622924,
"volume": 74.31569700114821,
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"formula_full": "Si1 F4",
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"formula_anonymous": "AB4",
"energy_above_hull": 0.0,
"spacegroup": 217
},
{
"id": "jvasp-113503",
"created_at": "2022-09-04T14:38:49.584993Z",
"updated_at": "2022-09-04T14:38:49.585022Z",
"structure_string": "Si1 Cl2\n1.0\n4.902453 0.000000 0.000000\n-2.451226 4.245648 -0.000000\n0.000000 0.000000 3.001062\nSi Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.333332 0.666668 0.000000 Cl\n0.666665 0.333334 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Si",
"Cl"
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"chemical_system": "Cl-Si",
"density": 2.6315680888561093,
"density_atomic": 0.048027376459874725,
"volume": 62.464373886972574,
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"formula_full": "Si1 Cl2",
"formula_reduced": "SiCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.0234155783333332,
"spacegroup": 191
},
{
"id": "jvasp-113505",
"created_at": "2022-09-04T14:38:47.308383Z",
"updated_at": "2022-09-04T14:38:47.308404Z",
"structure_string": "Si2 Cl2\n1.0\n3.511228 0.000000 -0.000000\n0.000000 3.511228 -0.000000\n-0.000000 -0.000000 7.426096\nSi Cl\n2 2\ndirect\n0.000000 0.000000 0.540950 Si\n0.500000 0.500000 0.459051 Si\n0.000000 0.000000 0.821169 Cl\n0.500000 0.500000 0.178832 Cl\n",
"nsites": 4,
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"elements": [
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"Cl"
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"chemical_system": "Cl-Si",
"density": 2.304822206437971,
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"volume": 91.55427363416771,
"volume_molar": 13.783818075112869,
"formula_full": "Si2 Cl2",
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"formula_anonymous": "AB",
"energy_above_hull": 0.8230763337499996,
"spacegroup": 129
},
{
"id": "jvasp-113506",
"created_at": "2022-09-04T14:38:48.195844Z",
"updated_at": "2022-09-04T14:38:48.195867Z",
"structure_string": "Si1 Cl1\n1.0\n4.495479 -0.000000 -0.000000\n-2.247740 3.893199 0.000000\n0.000000 -0.000000 3.065002\nSi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"density": 1.9668566872892457,
"density_atomic": 0.03728349844486858,
"volume": 53.643034678127556,
"volume_molar": 16.152295281262276,
"formula_full": "Si1 Cl1",
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"spacegroup": 187
},
{
"id": "jvasp-22644",
"created_at": "2022-09-04T14:35:46.297583Z",
"updated_at": "2022-09-04T14:35:46.297608Z",
"structure_string": "Si10 C10\n1.0\n3.100305 0.000000 0.000000\n-1.550152 2.684942 -0.000000\n0.000000 -0.000000 25.369412\nSi C\n10 10\ndirect\n0.666668 0.333333 0.199868 Si\n0.333334 0.666666 0.100011 Si\n0.666668 0.333333 0.800073 Si\n0.333334 0.666666 0.899930 Si\n0.000000 0.000000 0.700029 Si\n0.333334 0.666666 0.499967 Si\n0.666668 0.333333 0.600002 Si\n0.000000 0.000000 0.299903 Si\n0.666668 0.333333 0.399936 Si\n0.000000 0.000000 0.999964 Si\n0.000000 0.000000 0.375116 C\n0.000000 0.000000 0.775238 C\n0.000000 0.000000 0.075178 C\n0.666668 0.333333 0.674949 C\n0.666668 0.333333 0.274838 C\n0.333334 0.666666 0.174987 C\n0.333334 0.666666 0.575178 C\n0.666668 0.333333 0.474884 C\n0.333334 0.666666 0.974900 C\n0.666668 0.333333 0.875048 C\n",
"nsites": 20,
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"elements": [
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"density": 3.15284472292812,
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"volume": 211.1785145586596,
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"formula_full": "Si10 C10",
"formula_reduced": "SiC",
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"energy_above_hull": 2.9277893,
"spacegroup": 156
},
{
"id": "jvasp-107",
"created_at": "2022-09-04T14:36:07.223490Z",
"updated_at": "2022-09-04T14:36:07.223518Z",
"structure_string": "Si4 C4\n1.0\n1.549893 -2.684493 0.000000\n1.549893 2.684493 0.000000\n0.000000 0.000000 10.151392\nSi C\n4 4\ndirect\n0.666666 0.333332 0.937847 Si\n0.333332 0.666666 0.437847 Si\n0.000000 0.000000 0.687848 Si\n0.000000 0.000000 0.187848 Si\n0.666666 0.333332 0.749826 C\n0.333332 0.666666 0.249826 C\n0.000000 0.000000 0.500478 C\n0.000000 0.000000 0.000478 C\n",
"nsites": 8,
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"volume": 84.47332458227002,
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"formula_full": "Si4 C4",
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"spacegroup": 186
},
{
"id": "jvasp-10867",
"created_at": "2022-09-04T14:38:27.197613Z",
"updated_at": "2022-09-04T14:38:27.197635Z",
"structure_string": "Si5 C5\n1.0\n3.078332 0.000449 12.435273\n1.516661 2.678781 12.435273\n0.000769 0.000449 12.810626\nSi C\n5 5\ndirect\n0.916638 0.916639 0.916639 Si\n0.650002 0.650003 0.650003 Si\n0.450042 0.450043 0.450043 Si\n0.183400 0.183400 0.183400 Si\n0.050022 0.050022 0.050022 Si\n0.866653 0.866655 0.866654 C\n0.599862 0.599863 0.599863 C\n0.399901 0.399901 0.399901 C\n0.133420 0.133420 0.133420 C\n0.000057 0.000057 0.000057 C\n",
"nsites": 10,
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"formula_full": "Si5 C5",
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"spacegroup": 160
},
{
"id": "jvasp-8158",
"created_at": "2022-09-04T14:37:04.556908Z",
"updated_at": "2022-09-04T14:37:04.556937Z",
"structure_string": "Si1 C1\n1.0\n2.686974 -0.000000 1.551325\n0.895658 2.533304 1.551325\n-0.000000 -0.000000 3.102651\nSi C\n1 1\ndirect\n0.250000 0.250000 0.250001 Si\n0.000000 0.000000 0.000000 C\n",
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"volume": 21.119503294672135,
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"spacegroup": 216
}
]
}