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{
"id": "jvasp-102411",
"created_at": "2022-09-04T14:36:45.378037Z",
"updated_at": "2022-09-04T14:36:45.378055Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n6.843647 -0.000000 3.951181\n2.281216 6.452252 3.951181\n-0.000000 -0.000000 7.902363\nNa In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.499999 Hg\n0.755818 0.244183 0.244182 Br\n0.244183 0.244183 0.755817 Br\n0.244184 0.755817 0.755816 Br\n0.244184 0.755817 0.244182 Br\n0.755818 0.244183 0.755816 Br\n0.755818 0.755817 0.244182 Br\n",
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{
"id": "jvasp-107422",
"created_at": "2022-09-04T14:36:59.421502Z",
"updated_at": "2022-09-04T14:36:59.421529Z",
"structure_string": "Rb3 As1 Cl6\n1.0\n6.745580 -0.000000 3.894562\n2.248527 6.359794 3.894562\n-0.000000 -0.000000 7.789125\nRb As Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 As\n0.772960 0.227040 0.227040 Cl\n0.227040 0.227040 0.772959 Cl\n0.227041 0.772959 0.772959 Cl\n0.227041 0.772959 0.227040 Cl\n0.772960 0.227040 0.772959 Cl\n0.772960 0.772959 0.227039 Cl\n",
"nsites": 10,
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"formula_full": "Rb3 As1 Cl6",
"formula_reduced": "Rb3AsCl6",
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"spacegroup": 225
},
{
"id": "jvasp-100671",
"created_at": "2022-09-04T14:36:47.282504Z",
"updated_at": "2022-09-04T14:36:47.282529Z",
"structure_string": "Rb1 Au1 Cl3\n1.0\n5.107179 -0.000000 0.000000\n0.000000 5.107179 0.000000\n0.000000 0.000000 5.107179\nRb Au Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 -0.000000 Cl\n-0.000000 0.500000 -0.000000 Cl\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.846460840771618,
"density_atomic": 0.03753416558531984,
"volume": 133.2119662720189,
"volume_molar": 16.044424236129405,
"formula_full": "Rb1 Au1 Cl3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-7787",
"created_at": "2022-09-04T14:37:04.253561Z",
"updated_at": "2022-09-04T14:37:04.253578Z",
"structure_string": "Cd1 Sn1 F6\n1.0\n4.764534 0.097504 3.404256\n1.804158 4.410821 3.404249\n0.142070 0.097515 5.854020\nCd Sn F\n1 1 6\ndirect\n0.500000 0.499999 0.500001 Cd\n0.000000 0.000000 0.000000 Sn\n0.232216 0.923806 0.610647 F\n0.923807 0.610646 0.232216 F\n0.389353 0.767785 0.076193 F\n0.076193 0.389352 0.767785 F\n0.767785 0.076191 0.389354 F\n0.610647 0.232213 0.923809 F\n",
"nsites": 8,
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"elements": [
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"Sn",
"F"
],
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"density": 4.818696668081914,
"density_atomic": 0.0672684078486397,
"volume": 118.92655491416949,
"volume_molar": 8.952405672437479,
"formula_full": "Cd1 Sn1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-18642",
"created_at": "2022-09-04T14:36:57.142327Z",
"updated_at": "2022-09-04T14:36:57.142338Z",
"structure_string": "Li3 Ca3 Sn3\n1.0\n2.438828 -4.224174 0.000000\n2.438828 4.224174 -0.000000\n-0.000000 -0.000000 10.752227\nLi Ca Sn\n3 3 3\ndirect\n0.333334 0.666667 0.199897 Li\n0.666667 0.333334 0.504925 Li\n0.333334 0.666667 0.809944 Li\n0.000000 0.000000 0.672190 Ca\n0.000000 0.000000 0.337581 Ca\n0.000000 0.000000 0.004863 Ca\n0.333334 0.666667 0.504869 Sn\n0.666667 0.333334 0.854796 Sn\n0.666667 0.333334 0.154939 Sn\n",
"nsites": 9,
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"elements": [
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"Ca",
"Sn"
],
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"density": 3.726640248925186,
"density_atomic": 0.04062478893011695,
"volume": 221.5396125622182,
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"formula_full": "Li3 Ca3 Sn3",
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"spacegroup": 187
},
{
"id": "jvasp-8311",
"created_at": "2022-09-04T14:36:52.930688Z",
"updated_at": "2022-09-04T14:36:52.930715Z",
"structure_string": "Mg1 Ti1 F6\n1.0\n4.547588 0.022515 2.913462\n1.604917 4.255033 2.913462\n0.032385 0.022515 5.400719\nMg Ti F\n1 1 6\ndirect\n0.500000 0.500001 0.499999 Mg\n0.000000 0.000000 0.000000 Ti\n0.346510 0.138620 0.757441 F\n0.138619 0.757442 0.346510 F\n0.242558 0.653490 0.861381 F\n0.861381 0.242560 0.653488 F\n0.653489 0.861382 0.242558 F\n0.757442 0.346512 0.138618 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density_atomic": 0.07713287724246426,
"volume": 103.717121492205,
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"formula_full": "Mg1 Ti1 F6",
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{
"id": "jvasp-104639",
"created_at": "2022-09-04T14:36:53.387122Z",
"updated_at": "2022-09-04T14:36:53.387141Z",
"structure_string": "K1 Tl2 Cr1 F6\n1.0\n5.406532 -0.000000 3.121463\n1.802177 5.097327 3.121463\n-0.000000 -0.000000 6.242925\nK Tl Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Cr\n0.782337 0.217663 0.217663 F\n0.217663 0.782338 0.782337 F\n0.217663 0.782338 0.217662 F\n0.782337 0.217663 0.782337 F\n0.217663 0.217663 0.782338 F\n0.782337 0.782338 0.217662 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Cr",
"F"
],
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"density": 5.924653709932493,
"density_atomic": 0.058123346288419926,
"volume": 172.04790567937977,
"volume_molar": 10.360967054644284,
"formula_full": "K1 Tl2 Cr1 F6",
"formula_reduced": "KTl2CrF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-100205",
"created_at": "2022-09-04T14:36:59.286754Z",
"updated_at": "2022-09-04T14:36:59.286777Z",
"structure_string": "Mg5 Pd1\n1.0\n5.308754 -0.000000 0.000000\n-2.654376 4.597515 0.000000\n-0.000000 -0.000000 4.814703\nMg Pd\n5 1\ndirect\n0.314502 0.000000 0.500000 Mg\n0.685498 0.685499 0.500000 Mg\n-0.000000 0.314502 0.500000 Mg\n0.333333 0.666668 0.000000 Mg\n0.666666 0.333333 0.000000 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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],
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"density": 3.221023618540488,
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"volume": 117.51282274286719,
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"spacegroup": 189
},
{
"id": "jvasp-105474",
"created_at": "2022-09-04T14:36:59.233697Z",
"updated_at": "2022-09-04T14:36:59.233720Z",
"structure_string": "K2 Br1 Cl1\n1.0\n4.337586 0.000688 6.553259\n1.972849 3.862968 6.553259\n0.001125 0.000688 7.858744\nK Br Cl\n2 1 1\ndirect\n0.254184 0.254185 0.254184 K\n0.745816 0.745817 0.745815 K\n0.500000 0.500001 0.499999 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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],
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"density": 2.4416998998294592,
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"formula_full": "K2 Br1 Cl1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-107107",
"created_at": "2022-09-04T14:36:59.216320Z",
"updated_at": "2022-09-04T14:36:59.216339Z",
"structure_string": "K2 Li1 Sb1 Cl6\n1.0\n6.291674 -0.000000 3.632500\n2.097225 5.931847 3.632500\n-0.000000 -0.000000 7.264999\nK Li Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.743191 0.256809 0.256809 Cl\n0.256808 0.256809 0.743192 Cl\n0.256808 0.743192 0.743192 Cl\n0.256808 0.743192 0.256809 Cl\n0.743191 0.256809 0.743192 Cl\n0.743190 0.743192 0.256809 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.5698573194147922,
"density_atomic": 0.03688147560762838,
"volume": 271.1388260704962,
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"formula_full": "K2 Li1 Sb1 Cl6",
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{
"id": "jvasp-56314",
"created_at": "2022-09-04T14:36:47.278901Z",
"updated_at": "2022-09-04T14:36:47.278913Z",
"structure_string": "Li3 Zn3 Ge3\n1.0\n2.138774 -3.704465 -0.000000\n2.138774 3.704465 0.000000\n0.000000 0.000000 9.466359\nLi Zn Ge\n3 3 3\ndirect\n0.333332 0.666666 0.166727 Li\n0.333332 0.666666 0.500000 Li\n0.333332 0.666666 0.833273 Li\n0.000000 0.000000 0.706139 Zn\n0.000000 0.000000 0.293861 Zn\n0.666666 0.333332 0.000000 Zn\n0.666666 0.333332 0.363636 Ge\n0.666666 0.333332 0.636364 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Li3 Zn3 Ge3",
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},
{
"id": "jvasp-105018",
"created_at": "2022-09-04T14:36:47.314451Z",
"updated_at": "2022-09-04T14:36:47.314476Z",
"structure_string": "K2 Hg1 Bi1 Cl6\n1.0\n6.740251 -0.000000 3.891485\n2.246750 6.354769 3.891485\n-0.000000 -0.000000 7.782971\nK Hg Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 Bi\n0.754222 0.245778 0.245778 Cl\n0.245778 0.245778 0.754223 Cl\n0.245778 0.754222 0.754223 Cl\n0.245778 0.754222 0.245778 Cl\n0.754222 0.245778 0.754223 Cl\n0.754222 0.754222 0.245779 Cl\n",
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"formula_full": "K2 Hg1 Bi1 Cl6",
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