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{
"id": "jvasp-8587",
"created_at": "2022-09-04T14:36:34.121668Z",
"updated_at": "2022-09-04T14:36:34.121696Z",
"structure_string": "Tb2 Cl6\n1.0\n3.825907 0.000000 0.000000\n-1.912954 5.884729 -0.000000\n-0.000000 -0.000000 8.499868\nTb Cl\n2 6\ndirect\n0.757236 0.514471 0.250000 Tb\n0.242766 0.485530 0.750000 Tb\n0.147038 0.294075 0.066071 Cl\n0.852964 0.705925 0.933930 Cl\n0.583722 0.167442 0.750000 Cl\n0.416280 0.832558 0.250000 Cl\n0.147038 0.294075 0.433930 Cl\n0.852964 0.705925 0.566071 Cl\n",
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{
"id": "jvasp-105599",
"created_at": "2022-09-04T14:36:31.638172Z",
"updated_at": "2022-09-04T14:36:31.638192Z",
"structure_string": "K2 Y1 Ag1 Br6\n1.0\n6.805918 -0.000000 3.929399\n2.268640 6.416681 3.929399\n-0.000000 -0.000000 7.858797\nK Y Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748462 0.251538 0.251538 Br\n0.251538 0.251538 0.748462 Br\n0.251538 0.748462 0.748462 Br\n0.251538 0.748462 0.251538 Br\n0.748462 0.251538 0.748462 Br\n0.748462 0.748462 0.251538 Br\n",
"nsites": 10,
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"formula_full": "K2 Y1 Ag1 Br6",
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},
{
"id": "jvasp-99537",
"created_at": "2022-09-04T14:36:34.087528Z",
"updated_at": "2022-09-04T14:36:34.087551Z",
"structure_string": "Li1 Cd2 Ni1\n1.0\n3.880009 -0.000000 2.240124\n1.293336 3.658108 2.240124\n-0.000000 -0.000000 4.480249\nLi Cd Ni\n1 2 1\ndirect\n0.500000 0.500000 0.499999 Li\n0.750001 0.750000 0.749998 Cd\n0.250000 0.250000 0.249999 Cd\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.58470405738413,
"density_atomic": 0.06290259807984268,
"volume": 63.59037817361333,
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-106450",
"created_at": "2022-09-04T14:36:44.996751Z",
"updated_at": "2022-09-04T14:36:44.996777Z",
"structure_string": "Rb2 Ag1 Au1 Br6\n1.0\n6.596221 -0.000000 3.808330\n2.198740 6.218977 3.808330\n-0.000000 -0.000000 7.616660\nRb Ag Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751524 0.248476 0.248476 Br\n0.248476 0.248476 0.751524 Br\n0.248476 0.751524 0.751524 Br\n0.248476 0.751524 0.248476 Br\n0.751524 0.248476 0.751524 Br\n0.751523 0.751524 0.248476 Br\n",
"nsites": 10,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Ag-Au-Br-Rb",
"density": 5.076473611757229,
"density_atomic": 0.03200525427824459,
"volume": 312.4486971127566,
"volume_molar": 18.816100342916258,
"formula_full": "Rb2 Ag1 Au1 Br6",
"formula_reduced": "Rb2AgAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-12939",
"created_at": "2022-09-04T14:36:44.765379Z",
"updated_at": "2022-09-04T14:36:44.765400Z",
"structure_string": "Na4 Cd2 Cl8\n1.0\n3.938222 0.000000 0.000000\n0.000000 7.018854 0.000000\n0.000000 0.000000 11.928281\nNa Cd Cl\n4 2 8\ndirect\n0.500000 0.089765 0.681984 Na\n0.500000 0.910234 0.318016 Na\n0.500000 0.410235 0.181984 Na\n0.500000 0.589765 0.818016 Na\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.750736 0.543535 Cl\n0.500000 0.249264 0.456465 Cl\n0.000000 0.124783 0.205774 Cl\n0.000000 0.875216 0.794226 Cl\n0.000000 0.624783 0.294226 Cl\n0.000000 0.375217 0.705774 Cl\n0.500000 0.250736 0.956464 Cl\n0.500000 0.749263 0.043535 Cl\n",
"nsites": 14,
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"elements": [
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"density": 3.023773032320719,
"density_atomic": 0.04246036973703521,
"volume": 329.71922022122146,
"volume_molar": 14.182968253211673,
"formula_full": "Na4 Cd2 Cl8",
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{
"id": "jvasp-94217",
"created_at": "2022-09-04T14:36:20.581262Z",
"updated_at": "2022-09-04T14:36:20.581282Z",
"structure_string": "Mg6 Co1 Cu1\n1.0\n5.857625 0.884645 0.000000\n-2.162688 5.515174 0.000000\n0.000000 0.000000 4.313930\nMg Co Cu\n6 1 1\ndirect\n0.166585 0.932380 0.250000 Mg\n0.567619 0.333414 0.250000 Mg\n0.628399 0.871600 0.250000 Mg\n0.342036 0.575315 0.750000 Mg\n0.924684 0.157963 0.750000 Mg\n0.865280 0.634719 0.750000 Mg\n0.441177 0.058823 0.750000 Co\n0.064220 0.435780 0.250000 Cu\n",
"nsites": 8,
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"formula_full": "Mg6 Co1 Cu1",
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"spacegroup": 38
},
{
"id": "jvasp-8137",
"created_at": "2022-09-04T14:36:33.706669Z",
"updated_at": "2022-09-04T14:36:33.706684Z",
"structure_string": "Ba2 Zn1 F6\n1.0\n4.048187 0.000000 -0.989835\n-0.242028 4.040945 -0.989835\n-0.063961 -0.067906 8.511388\nBa Zn F\n2 1 6\ndirect\n0.849871 0.849869 0.699743 Ba\n0.150129 0.150128 0.300258 Ba\n0.500000 0.499999 0.000001 Zn\n0.622424 0.622423 0.244849 F\n0.377576 0.377575 0.755152 F\n-0.000000 0.499999 0.000000 F\n0.750001 0.249999 0.500001 F\n0.250000 0.749999 0.500001 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.436419416667815,
"density_atomic": 0.06489323376071184,
"volume": 138.689343686997,
"volume_molar": 9.28007499550126,
"formula_full": "Ba2 Zn1 F6",
"formula_reduced": "Ba2ZnF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-102262",
"created_at": "2022-09-04T14:36:44.677172Z",
"updated_at": "2022-09-04T14:36:44.677191Z",
"structure_string": "Rb2 Tl1 Au1 F6\n1.0\n5.597308 -0.000000 3.231607\n1.865769 5.277192 3.231607\n-0.000000 -0.000000 6.463214\nRb Tl Au F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n0.747919 0.252081 0.252081 F\n0.252081 0.252081 0.747918 F\n0.252082 0.747918 0.747919 F\n0.252082 0.747918 0.252082 F\n0.747919 0.252081 0.747919 F\n0.747919 0.747918 0.252082 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05238046669005907,
"volume": 190.91086108818178,
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"formula_full": "Rb2 Tl1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-55602",
"created_at": "2022-09-04T14:36:40.311686Z",
"updated_at": "2022-09-04T14:36:40.311727Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n8.829709 0.031132 0.123925\n0.122635 8.828912 0.123925\n0.031456 0.031132 8.830523\nRb Cd Cl\n8 2 12\ndirect\n0.874909 0.250000 0.625091 Rb\n0.625091 0.874909 0.250001 Rb\n0.250000 0.625091 0.874909 Rb\n0.125091 0.750000 0.374909 Rb\n0.374909 0.125091 0.750000 Rb\n0.750000 0.374909 0.125092 Rb\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.289671 0.939231 0.070570 Cl\n0.439231 0.789672 0.570570 Cl\n0.429431 0.560768 0.210329 Cl\n0.210328 0.429431 0.560769 Cl\n0.560769 0.210328 0.429431 Cl\n0.060769 0.929431 0.710328 Cl\n0.710329 0.060768 0.929431 Cl\n0.929431 0.710328 0.060770 Cl\n0.570569 0.439231 0.789672 Cl\n0.789672 0.570569 0.439232 Cl\n0.070569 0.289672 0.939231 Cl\n0.939231 0.070569 0.289672 Cl\n",
"nsites": 22,
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"formula_full": "Rb8 Cd2 Cl12",
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},
{
"id": "jvasp-3834",
"created_at": "2022-09-04T14:36:20.570792Z",
"updated_at": "2022-09-04T14:36:20.570814Z",
"structure_string": "K2 Pt1 Br6\n1.0\n6.292596 0.000000 3.633032\n2.097532 5.932717 3.633032\n0.000000 0.000000 7.266064\nK Pt Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Pt\n0.756839 0.243162 0.243161 Br\n0.756839 0.756839 0.243161 Br\n0.756839 0.243162 0.756837 Br\n0.243162 0.243162 0.756838 Br\n0.243161 0.756839 0.243161 Br\n0.243161 0.756839 0.756838 Br\n",
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},
{
"id": "jvasp-1936",
"created_at": "2022-09-04T14:36:34.008281Z",
"updated_at": "2022-09-04T14:36:34.008314Z",
"structure_string": "Xe1 F2\n1.0\n3.706683 -0.000000 -1.947067\n-1.022766 3.562786 -1.947067\n0.063700 0.084560 4.623057\nXe F\n1 2\ndirect\n0.000000 0.000000 0.000000 Xe\n0.705926 0.705927 0.411851 F\n0.294073 0.294074 0.588148 F\n",
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{
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"updated_at": "2022-09-04T14:36:40.349493Z",
"structure_string": "Mg1 Au1\n1.0\n3.288942 0.000000 -0.000000\n0.000000 3.288942 0.000000\n-0.000000 0.000000 3.288942\nMg Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Au\n",
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}