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{
"id": "jvasp-100761",
"created_at": "2022-09-04T14:37:02.537392Z",
"updated_at": "2022-09-04T14:37:02.537414Z",
"structure_string": "Tl6 Sn2\n1.0\n7.062892 0.000000 0.000000\n-3.531445 6.116644 0.000000\n-0.000000 -0.000000 5.585300\nTl Sn\n6 2\ndirect\n0.169860 0.339720 0.250000 Tl\n0.660279 0.830139 0.250000 Tl\n0.169859 0.830139 0.250000 Tl\n0.830139 0.660280 0.750000 Tl\n0.339720 0.169860 0.750000 Tl\n0.830140 0.169860 0.750000 Tl\n0.333333 0.666666 0.750000 Sn\n0.666666 0.333333 0.250000 Sn\n",
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"formula_full": "Tl6 Sn2",
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{
"id": "jvasp-100894",
"created_at": "2022-09-04T14:36:41.694232Z",
"updated_at": "2022-09-04T14:36:41.694248Z",
"structure_string": "K2 Rb1 As1 I6\n1.0\n7.607888 -0.000000 4.392416\n2.535963 7.172785 4.392416\n-0.000000 -0.000000 8.784832\nK Rb As I\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 Rb\n0.000000 0.000000 0.000000 As\n0.769440 0.230560 0.230560 I\n0.230560 0.230560 0.769440 I\n0.230559 0.769441 0.769441 I\n0.230559 0.769441 0.230560 I\n0.769440 0.230560 0.769441 I\n0.769440 0.769441 0.230560 I\n",
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{
"id": "jvasp-102426",
"created_at": "2022-09-04T14:36:50.402892Z",
"updated_at": "2022-09-04T14:36:50.402922Z",
"structure_string": "Rb3 Sc1 F6\n1.0\n5.670520 -0.000000 3.273876\n1.890173 5.346218 3.273876\n-0.000000 -0.000000 6.547753\nRb Sc F\n3 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.781672 0.218328 0.218329 F\n0.218328 0.218328 0.781672 F\n0.218328 0.781672 0.781672 F\n0.218328 0.781672 0.218329 F\n0.781672 0.218328 0.781672 F\n0.781671 0.781672 0.218329 F\n",
"nsites": 10,
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"elements": [
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"density": 3.474571016829008,
"density_atomic": 0.05037767977058373,
"volume": 198.50060672780623,
"volume_molar": 11.953985946602522,
"formula_full": "Rb3 Sc1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-8305",
"created_at": "2022-09-04T14:36:50.394959Z",
"updated_at": "2022-09-04T14:36:50.394985Z",
"structure_string": "Ca1 Sn1 F4\n1.0\n3.984162 -0.001154 -0.002989\n0.001148 3.984015 -0.003644\n0.004494 0.005257 5.736757\nCa Sn F\n1 1 4\ndirect\n0.997176 0.006886 0.499601 Ca\n0.497226 0.506867 -0.000402 Sn\n0.997184 0.506937 0.265328 F\n0.997080 0.506842 0.733830 F\n0.497110 0.006852 0.733868 F\n0.497236 0.006964 0.265383 F\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06589101336557104,
"volume": 91.05945854423727,
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"formula_full": "Ca1 Sn1 F4",
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"spacegroup": 123
},
{
"id": "jvasp-100890",
"created_at": "2022-09-04T14:36:41.415510Z",
"updated_at": "2022-09-04T14:36:41.415532Z",
"structure_string": "Na2 Ga1 Cu1 F6\n1.0\n4.956027 -0.000000 2.861364\n1.652009 4.672587 2.861364\n-0.000000 -0.000000 5.722727\nNa Ga Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.749999 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Cu\n0.236927 0.236927 0.763073 F\n0.236927 0.763073 0.763072 F\n0.763073 0.763073 0.236926 F\n0.236927 0.763073 0.236926 F\n0.763073 0.236927 0.763072 F\n0.763073 0.236927 0.236926 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.67431745619149,
"density_atomic": 0.07545810793621407,
"volume": 132.5238635515902,
"volume_molar": 7.980773603667097,
"formula_full": "Na2 Ga1 Cu1 F6",
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{
"id": "jvasp-102717",
"created_at": "2022-09-04T14:36:50.385114Z",
"updated_at": "2022-09-04T14:36:50.385140Z",
"structure_string": "Mg1 Cd1 Te2\n1.0\n4.628590 -0.000000 0.000000\n0.000000 4.628590 0.000000\n0.000000 0.000000 6.503488\nMg Cd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n-0.000000 0.500000 0.257365 Te\n0.500000 0.000000 0.742635 Te\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.02870887819153497,
"volume": 139.3297213953637,
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"formula_full": "Mg1 Cd1 Te2",
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{
"id": "jvasp-8310",
"created_at": "2022-09-04T14:37:02.551758Z",
"updated_at": "2022-09-04T14:37:02.551783Z",
"structure_string": "Zn1 Sb1 F6\n1.0\n4.698432 0.110268 3.158159\n1.739713 4.365870 3.158159\n0.158603 0.110268 5.658981\nZn Sb F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sb\n0.392071 0.110025 0.748144 F\n0.110024 0.748144 0.392073 F\n0.251855 0.607928 0.889976 F\n0.889974 0.251856 0.607928 F\n0.607927 0.889976 0.251857 F\n0.748143 0.392072 0.110025 F\n",
"nsites": 8,
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"elements": [
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"density": 4.471702936018933,
"density_atomic": 0.07153480265954094,
"volume": 111.83367679190768,
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"formula_full": "Zn1 Sb1 F6",
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},
{
"id": "jvasp-32684",
"created_at": "2022-09-04T14:36:44.169522Z",
"updated_at": "2022-09-04T14:36:44.169543Z",
"structure_string": "Zn1 Sb2 Xe6 F24\n1.0\n8.446112 -0.017361 4.051304\n2.542827 8.054262 4.051304\n-0.023739 -0.017361 9.367460\nZn Sb Xe F\n1 2 6 24\ndirect\n0.000000 0.000000 0.000000 Zn\n0.253525 0.253525 0.253525 Sb\n0.746475 0.746475 0.746475 Sb\n0.786264 0.267649 0.693865 Xe\n0.693865 0.786264 0.267648 Xe\n0.213736 0.732351 0.306134 Xe\n0.306134 0.213736 0.732351 Xe\n0.267649 0.693865 0.786263 Xe\n0.732351 0.306135 0.213736 Xe\n0.871786 0.902012 0.615397 F\n0.615397 0.871786 0.902012 F\n0.097988 0.384602 0.128214 F\n0.627056 0.584729 0.872817 F\n0.117040 0.947482 0.780983 F\n0.384602 0.128214 0.097987 F\n0.780177 0.412933 0.459943 F\n0.415271 0.127183 0.372944 F\n0.219823 0.587067 0.540056 F\n0.902012 0.615398 0.871786 F\n0.219017 0.882960 0.052518 F\n0.459944 0.780177 0.412933 F\n0.540056 0.219823 0.587067 F\n0.780983 0.117040 0.947481 F\n0.412933 0.459943 0.780177 F\n0.127183 0.372944 0.415271 F\n0.584729 0.872817 0.627056 F\n0.128214 0.097988 0.384602 F\n0.372944 0.415271 0.127182 F\n0.882960 0.052518 0.219016 F\n0.872817 0.627056 0.584728 F\n0.052518 0.219016 0.882961 F\n0.947482 0.780984 0.117039 F\n0.587067 0.540057 0.219823 F\n",
"nsites": 33,
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"volume": 638.8470861768734,
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"formula_full": "Zn1 Sb2 Xe6 F24",
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},
{
"id": "jvasp-56825",
"created_at": "2022-09-04T14:36:50.376393Z",
"updated_at": "2022-09-04T14:36:50.376415Z",
"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n6.684631 0.022477 1.935016\n2.861186 6.041390 1.935016\n-0.066775 -0.042418 10.236648\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.399050 0.399050 0.828077 Rb\n0.600950 0.600950 0.171924 Rb\n0.133010 0.133010 0.602040 Hg\n0.866990 0.866990 0.397961 Hg\n0.000000 0.000000 0.000000 Pd\n0.353263 0.353263 0.497171 Br\n0.894303 0.379084 0.866517 Br\n0.088242 0.088242 0.303692 Br\n0.911759 0.911759 0.696309 Br\n0.646737 0.646737 0.502830 Br\n0.105696 0.620916 0.133484 Br\n0.620916 0.105696 0.133484 Br\n0.379084 0.894304 0.866517 Br\n",
"nsites": 13,
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"elements": [
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"density": 5.287629048457458,
"density_atomic": 0.03141350595941488,
"volume": 413.83473773336635,
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"formula_full": "Rb2 Hg2 Pd1 Br8",
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"spacegroup": 12
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{
"id": "jvasp-100237",
"created_at": "2022-09-04T14:36:44.236634Z",
"updated_at": "2022-09-04T14:36:44.236659Z",
"structure_string": "Tb1 Ho1 Hg2\n1.0\n4.522960 0.000000 2.611332\n1.507653 4.264288 2.611332\n0.000000 0.000000 5.222664\nTb Ho Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.499999 Ho\n0.250000 0.250000 0.250000 Hg\n0.749999 0.750000 0.749999 Hg\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-102569",
"created_at": "2022-09-04T14:36:50.328224Z",
"updated_at": "2022-09-04T14:36:50.328254Z",
"structure_string": "Tl3 Ag1\n1.0\n4.777660 -0.000000 0.000000\n0.000000 4.777660 0.000000\n0.000000 -0.000000 4.777660\nTl Ag\n3 1\ndirect\n-0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.000000 0.000000 0.000000 Ag\n",
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},
{
"id": "jvasp-99674",
"created_at": "2022-09-04T14:36:41.338630Z",
"updated_at": "2022-09-04T14:36:41.338649Z",
"structure_string": "K3 Ga1 Br6\n1.0\n6.810269 -0.000000 3.931911\n2.270090 6.420784 3.931911\n-0.000000 0.000000 7.863822\nK Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.771508 0.228492 0.228492 Br\n0.228492 0.228492 0.771508 Br\n0.228492 0.771508 0.771508 Br\n0.228492 0.771508 0.228492 Br\n0.771508 0.228492 0.771508 Br\n0.771508 0.771508 0.228492 Br\n",
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}
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}