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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",
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{
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"updated_at": "2022-09-04T14:38:00.666848Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n5.647291 -0.000000 -2.516470\n0.000000 6.182812 -0.000000\n0.147831 -0.000000 7.926619\nK Cu Cl F\n4 2 4 4\ndirect\n0.122267 0.500000 0.244535 K\n0.622267 0.000000 0.244535 K\n0.877732 0.500000 0.755465 K\n0.377732 0.000000 0.755465 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.160030 0.000000 0.320060 Cl\n0.839969 0.000000 0.679941 Cl\n0.660030 0.500000 0.320060 Cl\n0.339970 0.500000 0.679941 Cl\n0.778319 0.221691 0.000000 F\n0.221681 0.778309 0.000000 F\n0.278319 0.278309 0.000000 F\n0.721681 0.721690 0.000000 F\n",
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"chemical_system": "Cl-Cu-F-K",
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"volume": 279.06700930222075,
"volume_molar": 12.00414865350145,
"formula_full": "K4 Cu2 Cl4 F4",
"formula_reduced": "K2Cu(ClF)2",
"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-42097",
"created_at": "2022-09-04T14:37:44.524032Z",
"updated_at": "2022-09-04T14:37:44.524053Z",
"structure_string": "Ac1 Ag1 Hg2\n1.0\n-0.000000 3.754834 3.754834\n3.754834 -0.000000 3.754834\n3.754834 3.754834 -0.000000\nAc Ag Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ac\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"Ag",
"Hg"
],
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"density": 11.54391529856232,
"density_atomic": 0.03777963610181183,
"volume": 105.87714474592752,
"volume_molar": 15.940176723171753,
"formula_full": "Ac1 Ag1 Hg2",
"formula_reduced": "AcAgHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-58854",
"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Br-Cd-Rb",
"density": 3.9315019667350546,
"density_atomic": 0.027892782628074018,
"volume": 788.7345014425722,
"volume_molar": 21.5903190452527,
"formula_full": "Rb8 Cd2 Br12",
"formula_reduced": "Rb4CdBr6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-39067",
"created_at": "2022-09-04T14:37:55.162965Z",
"updated_at": "2022-09-04T14:37:55.162982Z",
"structure_string": "Sm1 Er1 Hg2\n1.0\n0.000000 3.716578 3.716578\n3.716578 -0.000000 3.716578\n3.716578 3.716578 -0.000000\nSm Er Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"volume": 102.67382726013108,
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},
{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-Cl",
"density": 3.906475489124365,
"density_atomic": 0.03389281998404666,
"volume": 354.05729017675117,
"volume_molar": 17.76819032123801,
"formula_full": "Ba4 Cl8",
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"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-22365",
"created_at": "2022-09-04T14:37:52.032757Z",
"updated_at": "2022-09-04T14:37:52.032784Z",
"structure_string": "Rb2 Cu2 F6\n1.0\n5.096951 -0.124926 -2.759685\n-3.258134 4.787349 -0.276105\n-0.085021 0.124926 5.795477\nRb Cu F\n2 2 6\ndirect\n0.000001 0.750001 0.750000 Rb\n0.000000 0.250000 0.250000 Rb\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000001 Cu\n0.027978 0.263989 0.763989 F\n0.500001 0.763989 0.736011 F\n0.500000 0.236011 0.263988 F\n0.972023 0.736011 0.236010 F\n0.500000 0.750000 0.249999 F\n0.500000 0.250000 0.750000 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Cu-F-Rb",
"density": 4.914014770207665,
"density_atomic": 0.07182425834335034,
"volume": 139.2287262082926,
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"formula_full": "Rb2 Cu2 F6",
"formula_reduced": "RbCuF3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-76892",
"created_at": "2022-09-04T14:37:52.756793Z",
"updated_at": "2022-09-04T14:37:52.756807Z",
"structure_string": "Mg2 Zn1 Ga1\n1.0\n-9.790964 0.000000 -5.652814\n-6.378575 0.192114 -0.257613\n-5.480410 2.732509 -1.813282\nMg Zn Ga\n2 1 1\ndirect\n0.753871 0.000000 -0.000000 Mg\n0.246128 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ga\n",
"nsites": 4,
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],
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"volume": 89.09275472859348,
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"formula_full": "Mg2 Zn1 Ga1",
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},
{
"id": "jvasp-38824",
"created_at": "2022-09-04T14:38:02.309303Z",
"updated_at": "2022-09-04T14:38:02.309321Z",
"structure_string": "Er1 Mg1 Zn2\n1.0\n0.000000 3.379283 3.379283\n3.379283 -0.000000 3.379283\n3.379283 3.379283 0.000000\nEr Mg Zn\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Er\n0.749998 0.749998 0.749998 Mg\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500001 0.500001 Zn\n",
"nsites": 4,
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],
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{
"id": "jvasp-38216",
"created_at": "2022-09-04T14:37:52.736931Z",
"updated_at": "2022-09-04T14:37:52.736953Z",
"structure_string": "Rb3 Nd1\n1.0\n0.000000 5.038315 5.038315\n5.038315 0.000000 5.038315\n5.038315 5.038315 0.000000\nRb Nd\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750001 0.750001 Nd\n",
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"volume": 255.7914036725958,
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},
{
"id": "jvasp-38338",
"created_at": "2022-09-04T14:37:52.161106Z",
"updated_at": "2022-09-04T14:37:52.161128Z",
"structure_string": "Rb1 Ca3\n1.0\n-2.922372 2.922372 5.594385\n2.922372 -2.922372 5.594385\n2.922372 2.922372 -5.594385\nRb Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.749999 0.250000 0.499999 Ca\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 Ca\n",
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},
{
"id": "jvasp-42126",
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"structure_string": "Pm1 Ga1 Cu2\n1.0\n0.000000 3.279184 3.279184\n3.279184 -0.000000 3.279184\n3.279184 3.279184 0.000000\nPm Ga Cu\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Pm\n0.250000 0.250000 0.250000 Ga\n0.499999 0.499999 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n",
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}
]
}