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{
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"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.882162 0.000000 0.000000\n0.000000 6.298709 0.000000\n0.000000 0.000000 8.986213\nLi Mn Si O\n4 4 4 16\ndirect\n0.465512 0.250000 0.835863 Li\n0.034488 0.250000 0.335863 Li\n0.965511 0.750000 0.664137 Li\n0.534488 0.750000 0.164137 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.034352 0.750000 0.319852 Si\n0.465648 0.750000 0.819852 Si\n0.534351 0.250000 0.180148 Si\n0.965648 0.250000 0.680147 Si\n0.103916 0.750000 0.134724 O\n0.709609 0.750000 0.365972 O\n0.396084 0.750000 0.634724 O\n0.790391 0.750000 0.865972 O\n0.185979 0.534889 0.381992 O\n0.314021 0.534889 0.881992 O\n0.685978 0.465112 0.118008 O\n0.685978 0.034889 0.118008 O\n0.603916 0.250000 0.365276 O\n0.209609 0.250000 0.134027 O\n0.290391 0.250000 0.634027 O\n0.896083 0.250000 0.865275 O\n0.314021 0.965112 0.881992 O\n0.814021 0.034889 0.618008 O\n0.814021 0.465112 0.618008 O\n0.185979 0.965112 0.381992 O\n",
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{
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"structure_string": "K12 As4 S12\n1.0\n9.327697 0.000000 -0.000000\n0.000000 9.327697 0.000000\n0.000000 0.000000 9.327697\nK As S\n12 4 12\ndirect\n0.439068 0.439068 0.439068 K\n0.060932 0.560932 0.939068 K\n0.560932 0.939068 0.060932 K\n0.939068 0.060932 0.560932 K\n0.933748 0.933748 0.933748 K\n0.566252 0.066252 0.433748 K\n0.066252 0.433748 0.566252 K\n0.433748 0.566252 0.066252 K\n0.676508 0.676508 0.676508 K\n0.823492 0.323492 0.176508 K\n0.323492 0.176508 0.823492 K\n0.176508 0.823492 0.323492 K\n0.724805 0.275196 0.775196 As\n0.775196 0.724805 0.275196 As\n0.275196 0.775196 0.724805 As\n0.224804 0.224804 0.224804 As\n0.151227 0.459315 0.245086 S\n0.348773 0.540685 0.745087 S\n0.848773 0.959315 0.254914 S\n0.651227 0.040685 0.754914 S\n0.245086 0.151227 0.459315 S\n0.745087 0.348773 0.540685 S\n0.254914 0.848773 0.959315 S\n0.754914 0.651227 0.040685 S\n0.459315 0.245086 0.151227 S\n0.540685 0.745087 0.348773 S\n0.959315 0.254914 0.848773 S\n0.040685 0.754914 0.651227 S\n",
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"structure_string": "Tl8 S4 O16\n1.0\n5.910784 -0.000000 0.000000\n0.000000 7.817920 0.000000\n0.000000 0.000000 10.616026\nTl S O\n8 4 16\ndirect\n0.250000 0.490549 0.201680 Tl\n0.750000 0.509451 0.798320 Tl\n0.250000 0.990549 0.298320 Tl\n0.750000 0.009451 0.701680 Tl\n0.250000 0.169881 0.911903 Tl\n0.750000 0.830119 0.088097 Tl\n0.250000 0.669881 0.588097 Tl\n0.750000 0.330119 0.411903 Tl\n0.750000 0.773216 0.421229 S\n0.250000 0.226784 0.578771 S\n0.750000 0.273216 0.078771 S\n0.250000 0.726784 0.921229 S\n0.250000 0.036983 0.582706 O\n0.750000 0.963017 0.417294 O\n0.750000 0.711506 0.555029 O\n0.250000 0.288494 0.444972 O\n0.750000 0.211506 0.944972 O\n0.250000 0.788494 0.055028 O\n0.956463 0.705281 0.357349 O\n0.456463 0.794719 0.857349 O\n0.543536 0.205281 0.142651 O\n0.043536 0.794719 0.857349 O\n0.043536 0.294719 0.642651 O\n0.543536 0.705281 0.357349 O\n0.750000 0.463017 0.082706 O\n0.956463 0.205281 0.142651 O\n0.456463 0.294719 0.642651 O\n0.250000 0.536983 0.917294 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"S",
"O"
],
"chemical_system": "O-S-Tl",
"density": 6.835263657964856,
"density_atomic": 0.05707681712139734,
"volume": 490.56694840650414,
"volume_molar": 10.550940055384375,
"formula_full": "Tl8 S4 O16",
"formula_reduced": "Tl2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4801241714285711,
"spacegroup": 62
},
{
"id": "jvasp-99143",
"created_at": "2022-09-04T14:36:18.837899Z",
"updated_at": "2022-09-04T14:36:18.837919Z",
"structure_string": "K12 Sb4 Te12\n1.0\n10.322702 -0.000000 0.000000\n0.000000 10.322702 -0.000000\n-0.000000 0.000000 10.322702\nK Sb Te\n12 4 12\ndirect\n0.576367 0.576367 0.576367 K\n0.923632 0.423632 0.076367 K\n0.076367 0.923632 0.423632 K\n0.423632 0.076367 0.923632 K\n0.327109 0.327109 0.327109 K\n0.172891 0.672891 0.827109 K\n0.827109 0.172891 0.672891 K\n0.672891 0.827109 0.172891 K\n0.817538 0.817538 0.817538 K\n0.682462 0.182462 0.317538 K\n0.317538 0.682462 0.182462 K\n0.182462 0.317538 0.682462 K\n0.966681 0.533319 0.466681 Sb\n0.533319 0.466681 0.966681 Sb\n0.466681 0.966681 0.533319 Sb\n0.033319 0.033319 0.033319 Sb\n0.227401 0.615540 0.501102 Te\n0.501102 0.227401 0.615540 Te\n0.615540 0.501102 0.227401 Te\n0.884459 0.498897 0.727401 Te\n0.001103 0.272599 0.384459 Te\n0.384459 0.001103 0.272599 Te\n-0.001103 0.772599 0.115540 Te\n0.498897 0.727401 0.884459 Te\n0.115540 -0.001103 0.772599 Te\n0.727401 0.884459 0.498897 Te\n0.772599 0.115540 -0.001103 Te\n0.272599 0.384459 0.001103 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sb",
"Te"
],
"chemical_system": "K-Sb-Te",
"density": 3.7550694973778027,
"density_atomic": 0.02545527897138776,
"volume": 1099.9683025070185,
"volume_molar": 23.657728390126877,
"formula_full": "K12 Sb4 Te12",
"formula_reduced": "K3SbTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.1348247714285715,
"spacegroup": 198
}
]
}