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{
"id": "jvasp-85163",
"created_at": "2022-09-04T14:37:17.602068Z",
"updated_at": "2022-09-04T14:37:17.602090Z",
"structure_string": "Ce2 Tl2 Zn2\n1.0\n4.836590 0.000000 0.000000\n-2.418295 4.188049 0.000000\n0.000000 0.000000 7.104623\nCe Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333331 0.666660 0.250000 Tl\n0.666670 0.333340 0.750000 Tl\n0.333342 0.666682 0.750000 Zn\n0.666659 0.333318 0.250000 Zn\n",
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{
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"structure_string": "Sr2 Zn2 Pb2\n1.0\n2.378605 -4.119866 0.000000\n2.378605 4.119866 -0.000000\n0.000000 -0.000000 9.034696\nSr Zn Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333334 0.666668 0.250000 Zn\n0.666668 0.333334 0.750000 Zn\n0.333334 0.666668 0.750000 Pb\n0.666668 0.333334 0.250000 Pb\n",
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{
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"structure_string": "Ca6 Zn2\n1.0\n4.038928 0.000000 0.000000\n-2.019464 6.601962 0.000000\n0.000000 0.000000 9.958762\nCa Zn\n6 2\ndirect\n0.432033 0.864065 0.750000 Ca\n0.567968 0.135935 0.250000 Ca\n0.142413 0.284826 0.938145 Ca\n0.857588 0.715174 0.061855 Ca\n0.857588 0.715174 0.438145 Ca\n0.142413 0.284826 0.561855 Ca\n0.755468 0.510935 0.750000 Zn\n0.244533 0.489065 0.250000 Zn\n",
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"spacegroup": 63
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{
"id": "jvasp-35662",
"created_at": "2022-09-04T14:37:29.421457Z",
"updated_at": "2022-09-04T14:37:29.421490Z",
"structure_string": "Li1 Ca1 F3\n1.0\n3.715541 0.000000 -0.000000\n0.000000 3.715541 -0.000000\n0.000000 0.000000 3.715541\nLi Ca F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
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"elements": [
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"density": 3.3672518231072512,
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"volume": 51.293953525263085,
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"formula_full": "Li1 Ca1 F3",
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"spacegroup": 221
},
{
"id": "jvasp-81840",
"created_at": "2022-09-04T14:37:17.925174Z",
"updated_at": "2022-09-04T14:37:17.925192Z",
"structure_string": "Ba1 Na2 Pb1\n1.0\n-14.116726 2.379761 -4.253156\n-9.171661 -0.197889 0.475818\n-7.411847 4.773973 -2.567391\nBa Na Pb\n1 2 1\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.630338 0.079513 0.079593 Na\n0.369664 -0.079514 -0.079594 Na\n0.500001 -0.000000 -0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 4.240215025901425,
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"volume": 152.9288866438478,
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"spacegroup": 71
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{
"id": "jvasp-12930",
"created_at": "2022-09-04T14:37:18.036062Z",
"updated_at": "2022-09-04T14:37:18.036081Z",
"structure_string": "Li2 Bi2 F8\n1.0\n5.287934 0.000133 -0.000154\n-0.000310 5.287928 -0.000123\n-2.643571 -2.643915 5.652804\nLi Bi F\n2 2 8\ndirect\n0.375008 0.125003 0.750009 Li\n0.624992 0.874998 0.249991 Li\n0.874999 0.624998 0.749998 Bi\n0.125001 0.375003 0.250002 Bi\n0.272124 0.952275 0.089816 F\n0.137558 0.772125 0.589830 F\n0.452272 0.317702 0.589826 F\n0.817700 0.637547 0.089825 F\n0.727876 0.047726 0.910185 F\n0.862442 0.227875 0.410171 F\n0.547728 0.682299 0.410174 F\n0.182299 0.362454 0.910175 F\n",
"nsites": 12,
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"elements": [
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"density": 6.133532583499999,
"density_atomic": 0.07592003487389276,
"volume": 158.06104435980097,
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"formula_full": "Li2 Bi2 F8",
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{
"id": "jvasp-23865",
"created_at": "2022-09-04T14:37:33.933019Z",
"updated_at": "2022-09-04T14:37:33.933027Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 0.000000 -0.000000\n-0.000000 4.125880 -0.000000\n0.000000 -0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.797495 Sr\n0.000000 0.500000 0.202505 Sr\n0.000000 0.500000 0.643908 Cl\n0.500000 0.000000 0.356092 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"density": 3.9704448718954306,
"density_atomic": 0.05048991711508083,
"volume": 118.83560803485376,
"volume_molar": 11.92741264810127,
"formula_full": "Sr2 Cl2 F2",
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"spacegroup": 129
},
{
"id": "jvasp-14104",
"created_at": "2022-09-04T14:37:29.323192Z",
"updated_at": "2022-09-04T14:37:29.323205Z",
"structure_string": "K4 In4 Br16\n1.0\n7.894724 0.000000 0.000000\n0.000000 10.357366 0.000000\n0.000000 0.000000 10.275942\nK In Br\n4 4 16\ndirect\n0.823154 0.250000 0.250000 K\n0.676845 0.250000 0.750000 K\n0.176845 0.750000 0.750000 K\n0.323155 0.750000 0.250000 K\n0.250000 0.321145 0.500000 In\n0.250000 0.178855 0.000000 In\n0.750000 0.678855 0.500000 In\n0.750000 0.821145 0.000000 In\n0.993881 0.178233 0.545163 Br\n0.993881 0.321767 0.954837 Br\n0.493881 0.678233 0.954837 Br\n0.493881 0.821767 0.545163 Br\n0.006119 0.821767 0.454837 Br\n0.006119 0.678233 0.045163 Br\n0.151907 0.044331 0.192991 Br\n0.848092 0.955669 0.807009 Br\n0.348093 0.455669 0.692991 Br\n0.348093 0.044331 0.807009 Br\n0.506118 0.178233 0.454837 Br\n0.848092 0.544332 0.692991 Br\n0.651907 0.544332 0.307009 Br\n0.651907 0.955669 0.192991 Br\n0.151907 0.455669 0.307009 Br\n0.506118 0.321767 0.045163 Br\n",
"nsites": 24,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-K",
"density": 3.7432667574219844,
"density_atomic": 0.028562967286346674,
"volume": 840.2488354727834,
"volume_molar": 21.08373650267993,
"formula_full": "K4 In4 Br16",
"formula_reduced": "KInBr4",
"formula_anonymous": "ABC4",
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"spacegroup": 52
},
{
"id": "jvasp-79273",
"created_at": "2022-09-04T14:37:17.717850Z",
"updated_at": "2022-09-04T14:37:17.717877Z",
"structure_string": "Yb1 Tl3\n1.0\n4.800158 -0.000000 -0.000000\n0.000000 4.800158 -0.000000\n0.000000 0.000000 4.800158\nYb Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n",
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"formula_full": "Yb1 Tl3",
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},
{
"id": "jvasp-9443",
"created_at": "2022-09-04T14:37:29.294927Z",
"updated_at": "2022-09-04T14:37:29.294951Z",
"structure_string": "Ba4 Cu2 F12\n1.0\n5.959318 -0.000000 -0.000000\n0.000000 5.507210 -2.062763\n0.000000 0.037181 8.482284\nBa Cu F\n4 2 12\ndirect\n0.000000 0.149756 0.299513 Ba\n0.000000 0.850244 0.700487 Ba\n0.500000 0.649756 0.299513 Ba\n0.500000 0.350244 0.700487 Ba\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.828117 0.213759 0.000000 F\n0.328117 0.286241 0.000000 F\n0.250000 0.497994 0.500000 F\n0.500000 0.880457 0.760914 F\n0.250000 0.997994 0.500000 F\n0.171883 0.786241 0.000000 F\n0.671883 0.713759 0.000000 F\n0.000000 0.380457 0.760914 F\n0.500000 0.119543 0.239086 F\n0.000000 0.619543 0.239086 F\n0.750000 0.502006 0.500000 F\n0.750000 0.002006 0.500000 F\n",
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"volume": 278.83896149517454,
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"formula_full": "Ba4 Cu2 F12",
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},
{
"id": "jvasp-59789",
"created_at": "2022-09-04T14:37:29.311256Z",
"updated_at": "2022-09-04T14:37:29.311276Z",
"structure_string": "Tb2 Cd2 F12\n1.0\n5.214284 0.000000 0.000000\n-0.000000 5.214284 0.000000\n0.000000 0.000000 7.861876\nTb Cd F\n2 2 12\ndirect\n0.500000 0.500000 0.750000 Tb\n0.500000 0.500000 0.250000 Tb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.629717 0.282451 0.500000 F\n0.717548 0.629717 0.000000 F\n0.282451 0.370282 0.000000 F\n0.370282 0.717548 0.500000 F\n0.149618 0.281942 0.324937 F\n0.718057 0.149618 0.824937 F\n0.281942 0.850382 0.824937 F\n0.850382 0.718057 0.324937 F\n0.850382 0.718057 0.675064 F\n0.281942 0.850382 0.175064 F\n0.718057 0.149618 0.175064 F\n0.149618 0.281942 0.675064 F\n",
"nsites": 16,
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"volume": 213.75464110199505,
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"formula_full": "Tb2 Cd2 F12",
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},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"density": 7.406804281715406,
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"volume": 455.90501026939074,
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"formula_full": "Hg6 Te4 Br4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
}
]
}