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{
"id": "jvasp-99727",
"created_at": "2022-09-04T14:36:31.999897Z",
"updated_at": "2022-09-04T14:36:31.999916Z",
"structure_string": "Rb2 Y1 Hg1 Br6\n1.0\n7.042647 -0.000000 4.066074\n2.347549 6.639871 4.066074\n-0.000000 -0.000000 8.132148\nRb Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.759421 0.240579 0.240579 Br\n0.240579 0.240579 0.759421 Br\n0.240580 0.759421 0.759420 Br\n0.240580 0.759421 0.240579 Br\n0.759421 0.240579 0.759420 Br\n0.759421 0.759421 0.240578 Br\n",
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{
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"created_at": "2022-09-04T14:36:11.866845Z",
"updated_at": "2022-09-04T14:36:11.866873Z",
"structure_string": "Ba1 Cd1 Hg1\n1.0\n0.000000 3.934201 3.934201\n3.934201 0.000000 3.934201\n3.934201 3.934201 0.000000\nBa Cd Hg\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "jvasp-92542",
"created_at": "2022-09-04T14:36:22.631637Z",
"updated_at": "2022-09-04T14:36:22.631665Z",
"structure_string": "Sr1 In2 Hg2\n1.0\n4.622022 -0.000000 0.000000\n-0.000000 4.622022 0.000000\n-2.311011 -2.311011 6.574973\nSr In Hg\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.607193 0.607193 0.214386 Hg\n0.392806 0.392806 0.785613 Hg\n",
"nsites": 5,
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"elements": [
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"In",
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"density": 8.493353366253917,
"density_atomic": 0.03559688651019482,
"volume": 140.46172264442336,
"volume_molar": 16.91760530313594,
"formula_full": "Sr1 In2 Hg2",
"formula_reduced": "Sr(InHg)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-66628",
"created_at": "2022-09-04T14:36:13.635460Z",
"updated_at": "2022-09-04T14:36:13.635483Z",
"structure_string": "Ba1 Tl1 Pb1\n1.0\n0.000000 3.982836 3.982836\n3.982836 -0.000000 3.982836\n3.982836 3.982836 0.000000\nBa Tl Pb\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Tl\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Pb-Tl",
"density": 7.213453059831584,
"density_atomic": 0.023741818858365703,
"volume": 126.35931635637577,
"volume_molar": 25.36511964784884,
"formula_full": "Ba1 Tl1 Pb1",
"formula_reduced": "BaTlPb",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-94788",
"created_at": "2022-09-04T14:36:09.104885Z",
"updated_at": "2022-09-04T14:36:09.104908Z",
"structure_string": "Ca1 Mg6 Ni1\n1.0\n6.903723 -0.425175 0.000000\n-3.820073 5.766211 0.000000\n0.000000 0.000000 4.762562\nCa Mg Ni\n1 6 1\ndirect\n0.203217 0.296784 0.250000 Ca\n0.177842 0.833782 0.250000 Mg\n0.666218 0.322158 0.250000 Mg\n0.650067 0.849934 0.250000 Mg\n0.309117 0.695477 0.750000 Mg\n0.804523 0.190884 0.750000 Mg\n0.810812 0.689189 0.750000 Mg\n0.378205 0.121795 0.750000 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.233492827458091,
"density_atomic": 0.04399127134366751,
"volume": 181.85425780270364,
"volume_molar": 13.68939922866512,
"formula_full": "Ca1 Mg6 Ni1",
"formula_reduced": "CaMg6Ni",
"formula_anonymous": "ABC6",
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},
{
"id": "jvasp-99527",
"created_at": "2022-09-04T14:36:11.928994Z",
"updated_at": "2022-09-04T14:36:11.929006Z",
"structure_string": "Na3 Au1 F6\n1.0\n5.220500 -0.000000 3.014057\n1.740167 4.921935 3.014057\n-0.000000 -0.000000 6.028114\nNa Au F\n3 1 6\ndirect\n0.750001 0.749999 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.752349 0.247651 0.247651 F\n0.247651 0.247651 0.752349 F\n0.247651 0.752349 0.752349 F\n0.247651 0.752349 0.247651 F\n0.752349 0.247651 0.752349 F\n0.752350 0.752349 0.247651 F\n",
"nsites": 10,
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"elements": [
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"density": 4.073043235425031,
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"volume": 154.89215815732013,
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"formula_full": "Na3 Au1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-105723",
"created_at": "2022-09-04T14:36:09.118214Z",
"updated_at": "2022-09-04T14:36:09.118231Z",
"structure_string": "Ba1 Sr1 Tl2\n1.0\n5.095649 -0.000000 2.941974\n1.698550 4.804223 2.941974\n-0.000000 -0.000000 5.883948\nBa Sr Tl\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.749999 Tl\n",
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],
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"density_atomic": 0.02776952826033564,
"volume": 144.04277820280313,
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"formula_full": "Ba1 Sr1 Tl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-24792",
"created_at": "2022-09-04T14:37:11.736710Z",
"updated_at": "2022-09-04T14:37:11.736735Z",
"structure_string": "Si2\n1.0\n3.364155 -0.000000 1.942295\n1.121385 3.171756 1.942295\n-0.000000 -0.000000 3.884592\nSi\n2\ndirect\n0.874997 0.875001 0.875002 Si\n0.125000 0.125000 0.125000 Si\n",
"nsites": 2,
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"elements": [
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"volume": 41.449679688256374,
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"formula_full": "Si2",
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"formula_anonymous": "A",
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"spacegroup": 227
},
{
"id": "jvasp-85041",
"created_at": "2022-09-04T14:36:32.041593Z",
"updated_at": "2022-09-04T14:36:32.041623Z",
"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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"elements": [
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"density": 3.347569222719268,
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"volume": 114.44411891812894,
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"formula_full": "Br2 Cl2",
"formula_reduced": "BrCl",
"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-69349",
"created_at": "2022-09-04T14:36:19.153670Z",
"updated_at": "2022-09-04T14:36:19.153695Z",
"structure_string": "Ba1 Cu1 Br2\n1.0\n5.126968 0.000000 0.000000\n0.000000 5.126968 0.000000\n0.000000 -0.000000 4.223090\nBa Cu Br\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.03603366534260826,
"volume": 111.00730280885891,
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-93257",
"created_at": "2022-09-04T14:36:32.047515Z",
"updated_at": "2022-09-04T14:36:32.047533Z",
"structure_string": "Cd1 Cu2 Se2\n1.0\n-2.007553 -3.477183 -0.000000\n-2.007314 3.477045 0.000208\n0.000375 -0.000217 -6.963889\nCd Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333347 0.666697 0.405707 Cu\n0.666649 0.333301 0.594293 Cu\n0.333367 0.666736 0.756713 Se\n0.666630 0.333262 0.243287 Se\n",
"nsites": 5,
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"volume": 97.21693631437499,
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},
{
"id": "jvasp-92193",
"created_at": "2022-09-04T14:36:12.014887Z",
"updated_at": "2022-09-04T14:36:12.014912Z",
"structure_string": "Rb1 Y1 Mg6\n1.0\n7.019341 -0.000253 0.000000\n-3.509889 6.078801 0.000000\n0.000000 0.000000 5.339966\nRb Y Mg\n1 1 6\ndirect\n0.416651 0.083349 0.750001 Rb\n0.083334 0.416666 0.250000 Y\n0.049730 0.899867 0.250000 Mg\n0.600132 0.450270 0.250000 Mg\n0.600170 0.899830 0.250000 Mg\n0.414207 0.582159 0.750001 Mg\n0.917841 0.085793 0.750001 Mg\n0.917933 0.582068 0.750001 Mg\n",
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}
]
}