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{
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{
"id": "jvasp-21832",
"created_at": "2022-09-04T14:37:32.620117Z",
"updated_at": "2022-09-04T14:37:32.620143Z",
"structure_string": "Yb4 Ga4 Ge4\n1.0\n2.108019 -3.651195 -0.000000\n2.108019 3.651195 0.000000\n-0.000000 0.000000 16.469226\nYb Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Yb\n0.000000 0.000000 0.750000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333334 0.666667 0.158164 Ga\n0.333334 0.666667 0.341837 Ga\n0.666667 0.333334 0.841837 Ga\n0.666667 0.333334 0.658164 Ga\n0.333334 0.666667 0.890786 Ge\n0.333334 0.666667 0.609215 Ge\n0.666667 0.333334 0.109215 Ge\n0.666667 0.333334 0.390785 Ge\n",
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{
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"created_at": "2022-09-04T14:37:17.962669Z",
"updated_at": "2022-09-04T14:37:17.962682Z",
"structure_string": "Rb4 Ge4 Br12\n1.0\n7.477955 0.000000 0.000000\n0.000000 8.107486 0.000000\n0.000000 0.000000 11.137467\nRb Ge Br\n4 4 12\ndirect\n0.966457 0.416316 0.749615 Rb\n0.466458 0.083684 0.249615 Rb\n0.533542 0.916316 0.749615 Rb\n0.033542 0.583685 0.249615 Rb\n0.484805 0.472262 0.516586 Ge\n0.515195 0.527739 0.016586 Ge\n0.015195 0.972262 0.516586 Ge\n0.984804 0.027739 0.016586 Ge\n0.578358 0.502374 0.245567 Br\n0.921641 0.002373 0.245567 Br\n0.692150 0.186928 0.964840 Br\n0.421642 0.497627 0.745567 Br\n0.807849 0.686928 0.964840 Br\n0.178037 0.296277 0.038592 Br\n0.307849 0.813073 0.464840 Br\n0.821963 0.703723 0.538592 Br\n0.078358 -0.002373 0.745567 Br\n0.321963 0.796278 0.038592 Br\n0.192151 0.313073 0.464840 Br\n0.678036 0.203723 0.538592 Br\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Br-Ge-Rb",
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"volume": 675.2358391049997,
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"formula_full": "Rb4 Ge4 Br12",
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"spacegroup": 33
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{
"id": "jvasp-80015",
"created_at": "2022-09-04T14:37:13.047872Z",
"updated_at": "2022-09-04T14:37:13.047895Z",
"structure_string": "Yb1 La1 Hg2\n1.0\n0.000000 3.802367 3.802367\n3.802367 -0.000000 3.802367\n3.802367 3.802367 0.000000\nYb La Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Yb\n0.249999 0.249999 0.249999 La\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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"La",
"Hg"
],
"chemical_system": "Hg-La-Yb",
"density": 10.770179794527804,
"density_atomic": 0.03638043597324796,
"volume": 109.94920464783232,
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"formula_full": "Yb1 La1 Hg2",
"formula_reduced": "LaYbHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-53161",
"created_at": "2022-09-04T14:37:33.681552Z",
"updated_at": "2022-09-04T14:37:33.681583Z",
"structure_string": "Rb2 Bi2 F6\n1.0\n4.971538 0.006454 1.501355\n-0.645811 5.179750 -0.031704\n2.319131 -0.855871 8.218059\nRb Bi F\n2 2 6\ndirect\n0.508605 0.492179 0.373691 Rb\n-0.007145 0.006952 0.375966 Rb\n0.924986 -0.015704 -0.064277 Bi\n0.576378 0.514749 0.813964 Bi\n0.910100 0.533231 0.498796 F\n0.502664 0.270046 0.049039 F\n-0.001391 0.228933 0.700646 F\n0.098110 0.676458 0.049596 F\n0.591286 -0.034081 0.250919 F\n0.403296 0.822630 0.700122 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-F-Rb",
"density": 6.006451296956236,
"density_atomic": 0.05146162113556842,
"volume": 194.3195682401144,
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"formula_full": "Rb2 Bi2 F6",
"formula_reduced": "RbBiF3",
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"spacegroup": 12
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{
"id": "jvasp-8354",
"created_at": "2022-09-04T14:37:17.234393Z",
"updated_at": "2022-09-04T14:37:17.234404Z",
"structure_string": "Mg1 Ni1 F6\n1.0\n4.336321 0.075538 2.870117\n1.581040 4.038526 2.870118\n0.108649 0.075537 5.198985\nMg Ni F\n1 1 6\ndirect\n0.500000 0.500001 0.500000 Mg\n0.000000 0.000000 0.000000 Ni\n0.378909 0.089670 0.769876 F\n0.089669 0.769878 0.378909 F\n0.230123 0.621092 0.910329 F\n0.910330 0.230125 0.621090 F\n0.621090 0.910332 0.230124 F\n0.769876 0.378910 0.089670 F\n",
"nsites": 8,
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"formula_full": "Mg1 Ni1 F6",
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{
"id": "jvasp-78326",
"created_at": "2022-09-04T14:37:08.991892Z",
"updated_at": "2022-09-04T14:37:08.991918Z",
"structure_string": "V1\n1.0\n0.000000 0.000000 2.988272\n-1.494270 1.494270 1.494137\n-1.494270 -1.494270 1.494137\nV\n1\ndirect\n0.000000 0.000000 0.000000 V\n",
"nsites": 1,
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"elements": [
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{
"id": "jvasp-34347",
"created_at": "2022-09-04T14:37:17.253317Z",
"updated_at": "2022-09-04T14:37:17.253346Z",
"structure_string": "Ba2 Fe2 F8\n1.0\n4.142437 0.000000 -1.180606\n0.000000 5.803244 0.000000\n-0.046989 -0.000000 7.692794\nBa Fe F\n2 2 8\ndirect\n0.852405 0.969881 0.704809 Ba\n0.147595 0.469882 0.295190 Ba\n0.411417 0.505749 0.822833 Fe\n0.588584 0.005749 0.177166 Fe\n0.919712 0.508311 0.839422 F\n0.080288 0.008311 0.160577 F\n0.469116 0.842747 0.938232 F\n0.530884 0.342748 0.061767 F\n0.699898 0.212039 0.399794 F\n0.300103 0.712038 0.600205 F\n0.673220 0.733670 0.346440 F\n0.326780 0.233670 0.653559 F\n",
"nsites": 12,
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"elements": [
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"density": 4.842220064208002,
"density_atomic": 0.06500205696624725,
"volume": 184.60954252926302,
"volume_molar": 9.26453875625357,
"formula_full": "Ba2 Fe2 F8",
"formula_reduced": "BaFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 36
},
{
"id": "jvasp-40850",
"created_at": "2022-09-04T14:37:32.682535Z",
"updated_at": "2022-09-04T14:37:32.682572Z",
"structure_string": "Pm1 Mg1 Hg2\n1.0\n0.000000 3.627883 3.627883\n3.627883 0.000000 3.627883\n3.627883 3.627883 0.000000\nPm Mg Hg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pm\n0.250000 0.250000 0.250000 Mg\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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"density": 9.919813657155007,
"density_atomic": 0.041886124386795225,
"volume": 95.49701860841097,
"volume_molar": 14.377412205504752,
"formula_full": "Pm1 Mg1 Hg2",
"formula_reduced": "PmMgHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-80196",
"created_at": "2022-09-04T14:37:17.378793Z",
"updated_at": "2022-09-04T14:37:17.378819Z",
"structure_string": "Li1 Mg1 Hg2\n1.0\n-9.672411 0.000000 -5.584370\n-6.420748 0.169151 -0.047676\n-5.444125 2.931459 -1.739238\nLi Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 0.000000 Mg\n0.763261 -0.000000 0.000000 Hg\n0.236739 -0.000000 0.000000 Hg\n",
"nsites": 4,
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"spacegroup": 71
},
{
"id": "jvasp-81992",
"created_at": "2022-09-04T14:37:18.930081Z",
"updated_at": "2022-09-04T14:37:18.930113Z",
"structure_string": "Br2 Cl2\n1.0\n3.236081 2.262147 0.000000\n-3.236081 2.262147 0.000000\n0.000000 0.000000 7.816697\nBr Cl\n2 2\ndirect\n0.000541 0.000541 0.374871 Br\n0.999460 0.999460 0.874872 Br\n0.681421 0.681421 0.625129 Cl\n0.318580 0.318580 0.125129 Cl\n",
"nsites": 4,
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"volume": 114.44411891812894,
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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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],
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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
},
{
"id": "jvasp-49831",
"created_at": "2022-09-04T14:37:08.773748Z",
"updated_at": "2022-09-04T14:37:08.773772Z",
"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.669748 0.000000 -0.000000\n0.000000 4.669748 0.000000\n-0.000000 0.000000 7.883747\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.340920 Ba\n0.500000 0.000000 0.659081 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792742 Ge\n0.500000 0.000000 0.207259 Ge\n",
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}
]
}