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{
"id": "jvasp-24654",
"created_at": "2022-09-04T14:37:10.140625Z",
"updated_at": "2022-09-04T14:37:10.140652Z",
"structure_string": "Na6 Cd1 Cl8\n1.0\n6.857732 0.000000 3.959313\n2.285911 6.465531 3.959313\n0.000000 0.000000 7.918627\nNa Cd Cl\n6 1 8\ndirect\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 0.500000 Na\n-0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Cd\n0.238525 0.761475 0.761475 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.761474 0.238525 0.238525 Cl\n0.761474 0.761475 0.238525 Cl\n0.238525 0.238525 0.761475 Cl\n0.761474 0.238525 0.761475 Cl\n0.238525 0.761475 0.238525 Cl\n",
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{
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"created_at": "2022-09-04T14:37:16.104445Z",
"updated_at": "2022-09-04T14:37:16.104472Z",
"structure_string": "K2 Au2 F8\n1.0\n5.465359 -0.000000 -2.545646\n-1.185707 5.335189 -2.545646\n-0.011315 -0.014105 7.115438\nK Au F\n2 2 8\ndirect\n0.250000 0.250000 0.500000 K\n0.750000 0.750000 0.499999 K\n-0.000000 0.500000 -0.000000 Au\n0.500000 -0.000000 -0.000000 Au\n0.956540 0.456540 0.240433 F\n0.716107 0.216106 0.759566 F\n0.043460 0.543459 0.759566 F\n0.216107 0.043459 0.759566 F\n0.283893 0.783893 0.240433 F\n0.456540 0.283893 0.240434 F\n0.783893 0.956540 0.240433 F\n0.543460 0.716106 0.759566 F\n",
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"volume": 207.08459709849754,
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"formula_full": "K2 Au2 F8",
"formula_reduced": "KAuF4",
"formula_anonymous": "ABC4",
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{
"id": "jvasp-11154",
"created_at": "2022-09-04T14:37:09.388953Z",
"updated_at": "2022-09-04T14:37:09.388986Z",
"structure_string": "Ba8 Ge4\n1.0\n5.416558 -0.000000 0.000000\n0.000000 8.432030 0.000000\n0.000000 0.000000 10.166322\nBa Ge\n8 4\ndirect\n0.750000 0.352826 0.083972 Ba\n0.250000 0.647174 0.916028 Ba\n0.750000 0.852826 0.416028 Ba\n0.250000 0.147174 0.583972 Ba\n0.250000 0.019831 0.172850 Ba\n0.750000 0.980169 0.827150 Ba\n0.250000 0.519831 0.327150 Ba\n0.750000 0.480169 0.672850 Ba\n0.250000 0.748043 0.600574 Ge\n0.750000 0.251957 0.399426 Ge\n0.250000 0.248043 0.899426 Ge\n0.750000 0.751957 0.100574 Ge\n",
"nsites": 12,
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"density": 4.968061542775785,
"density_atomic": 0.02584412566178312,
"volume": 464.32215030377074,
"volume_molar": 23.301777892626532,
"formula_full": "Ba8 Ge4",
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"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-79382",
"created_at": "2022-09-04T14:37:16.232932Z",
"updated_at": "2022-09-04T14:37:16.232957Z",
"structure_string": "Yb1 Tm1 Hg2\n1.0\n0.000000 3.660716 3.660716\n3.660716 -0.000000 3.660716\n3.660716 3.660716 0.000000\nYb Tm Hg\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Yb\n0.250000 0.250000 0.250000 Tm\n0.000000 0.000000 0.000000 Hg\n0.500002 0.500002 0.500002 Hg\n",
"nsites": 4,
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"elements": [
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"Tm",
"Hg"
],
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"density": 12.577662353810965,
"density_atomic": 0.04076917126128006,
"volume": 98.11335075625986,
"volume_molar": 14.771310217236234,
"formula_full": "Yb1 Tm1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"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",
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"elements": [
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"Cd",
"F"
],
"chemical_system": "Cd-F-Tb",
"density": 5.98677203324957,
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"volume": 213.75464110199505,
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"formula_full": "Tb2 Cd2 F12",
"formula_reduced": "TbCdF6",
"formula_anonymous": "ABC6",
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"spacegroup": 84
},
{
"id": "jvasp-107601",
"created_at": "2022-09-04T14:37:09.399820Z",
"updated_at": "2022-09-04T14:37:09.399845Z",
"structure_string": "K2 Rb1 As1 Br6\n1.0\n7.091855 -0.000000 4.094485\n2.363952 6.686265 4.094485\n-0.000000 -0.000000 8.188969\nK Rb As Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 As\n0.770942 0.229059 0.229058 Br\n0.229059 0.229059 0.770941 Br\n0.229058 0.770942 0.770941 Br\n0.229058 0.770942 0.229058 Br\n0.770942 0.229059 0.770941 Br\n0.770942 0.770942 0.229057 Br\n",
"nsites": 10,
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"elements": [
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"As",
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],
"chemical_system": "As-Br-K-Rb",
"density": 3.0704846502779364,
"density_atomic": 0.025752971089237145,
"volume": 388.3047111476496,
"volume_molar": 23.38425628302287,
"formula_full": "K2 Rb1 As1 Br6",
"formula_reduced": "K2RbAsBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"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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"density": 5.385759956912082,
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"volume": 278.83896149517454,
"volume_molar": 9.328930419423118,
"formula_full": "Ba4 Cu2 F12",
"formula_reduced": "Ba2CuF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 64
},
{
"id": "jvasp-56829",
"created_at": "2022-09-04T14:37:29.928105Z",
"updated_at": "2022-09-04T14:37:29.928121Z",
"structure_string": "Yb2 Cu4\n1.0\n3.888598 0.000000 1.650951\n1.808497 4.935150 1.145338\n0.010876 0.010585 5.379400\nYb Cu\n2 4\ndirect\n0.544171 0.705830 0.205829 Yb\n0.455830 0.294171 0.794170 Yb\n0.162372 0.892375 0.782883 Cu\n0.837630 0.107626 0.217116 Cu\n0.837630 0.717117 0.607625 Cu\n0.162372 0.282884 0.392374 Cu\n",
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"spacegroup": 74
}
]
}