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{
"id": "mp-1114104",
"created_at": "2022-09-04T14:47:58.214465Z",
"structure_string": "Rb3 Y1 Br6\n1.0\n0.000000 6.055955 6.055955\n6.055955 0.000000 6.055955\n6.055955 6.055955 0.000000\nRb Y Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.769299 0.230701 0.230701 Br\n0.230701 0.230701 0.769299 Br\n0.230701 0.769299 0.769299 Br\n0.230701 0.769299 0.230701 Br\n0.769299 0.230701 0.769299 Br\n0.769299 0.769299 0.230701 Br\n",
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{
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"structure_string": "Rb3 Tl1 Br6\n1.0\n0.000000 6.025625 6.025625\n6.025625 0.000000 6.025625\n6.025625 6.025625 0.000000\nRb Tl Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.769458 0.230542 0.230542 Br\n0.230542 0.230542 0.769458 Br\n0.230542 0.769458 0.769458 Br\n0.230542 0.769458 0.230542 Br\n0.769458 0.230542 0.769458 Br\n0.769458 0.769458 0.230542 Br\n",
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"formula_full": "Rb3 Tl1 Br6",
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"updated_at": "2021-11-28T01:34:59.760000Z",
"spacegroup": 225
},
{
"id": "mp-1114101",
"created_at": "2022-09-04T14:44:16.624203Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n0.000000 5.900346 5.900346\n5.900346 0.000000 5.900346\n5.900346 5.900346 0.000000\nRb Tl Br\n2 2 6\ndirect\n0.750000 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 Tl\n0.762168 0.237832 0.237832 Br\n0.237832 0.237832 0.762168 Br\n0.237832 0.762168 0.762168 Br\n0.237832 0.762168 0.237832 Br\n0.762168 0.237832 0.762168 Br\n0.762168 0.762168 0.237832 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.2808930131273435,
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"volume": 410.83026979802924,
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"formula_full": "Rb2 Tl2 Br6",
"formula_reduced": "RbTlBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:30.349000Z",
"spacegroup": 225
},
{
"id": "mp-1114087",
"created_at": "2022-09-04T14:47:07.247217Z",
"structure_string": "Cs2 Na1 Ta1 F6\n1.0\n-3.101772 3.330843 4.491196\n3.101772 -3.330843 4.491196\n3.101772 3.330843 -4.491196\nCs Na Ta F\n2 1 1 6\ndirect\n0.743474 0.743474 0.000000 Cs\n0.256526 0.256526 0.000000 Cs\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ta\n0.748258 0.786556 0.534815 F\n0.251742 0.786556 0.038298 F\n0.251742 0.213444 0.465185 F\n0.268027 0.768027 0.500000 F\n0.731973 0.231973 0.500000 F\n0.748258 0.213444 0.961702 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density_atomic": 0.05387831019485067,
"volume": 185.60344531658555,
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"formula_full": "Cs2 Na1 Ta1 F6",
"formula_reduced": "Cs2NaTaF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:54.661000Z",
"spacegroup": 71
},
{
"id": "mp-1114086",
"created_at": "2022-09-04T14:41:29.440321Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n0.000000 5.736024 5.736024\n5.736024 0.000000 5.736024\n5.736024 5.736024 0.000000\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745904 0.254096 0.254096 Br\n0.254096 0.254096 0.745904 Br\n0.254096 0.745904 0.745904 Br\n0.254096 0.745904 0.254096 Br\n0.745904 0.254096 0.745904 Br\n0.745904 0.745904 0.254096 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.642754289484784,
"density_atomic": 0.02649336513154598,
"volume": 377.45299437604757,
"volume_molar": 22.73075062416047,
"formula_full": "Rb2 Tl1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:11.991000Z",
"spacegroup": 225
},
{
"id": "mp-1114078",
"created_at": "2022-09-04T14:46:22.560560Z",
"structure_string": "Rb2 Y1 Hg1 Cl6\n1.0\n0.000000 5.581141 5.581141\n5.581141 0.000000 5.581141\n5.581141 5.581141 0.000000\nRb Y Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.763598 0.236402 0.236402 Cl\n0.236402 0.236402 0.763598 Cl\n0.236402 0.763598 0.763598 Cl\n0.236402 0.763598 0.236402 Cl\n0.763598 0.236402 0.763598 Cl\n0.763598 0.763598 0.236402 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Hg-Rb-Y",
"density": 3.2148566571445985,
"density_atomic": 0.028760803888703085,
"volume": 347.6954273843467,
"volume_molar": 20.938708053168945,
"formula_full": "Rb2 Y1 Hg1 Cl6",
"formula_reduced": "Rb2YHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -40.61328163,
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"updated_at": "2021-11-28T01:37:33.410000Z",
"spacegroup": 225
},
{
"id": "mp-1114077",
"created_at": "2022-09-04T14:39:59.897262Z",
"structure_string": "Rb2 Tl1 Hg1 Cl6\n1.0\n0.000000 5.453798 5.453798\n5.453798 0.000000 5.453798\n5.453798 5.453798 0.000000\nRb Tl Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745642 0.254358 0.254358 Cl\n0.254358 0.254358 0.745642 Cl\n0.254358 0.745642 0.745642 Cl\n0.254358 0.745642 0.254358 Cl\n0.745642 0.254358 0.745642 Cl\n0.745642 0.745642 0.254358 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Hg-Rb-Tl",
"density": 4.036393922166766,
"density_atomic": 0.030822854724454594,
"volume": 324.4345823706616,
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"formula_full": "Rb2 Tl1 Hg1 Cl6",
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"updated_at": "2021-11-28T01:34:44.084000Z",
"spacegroup": 225
},
{
"id": "mp-1114076",
"created_at": "2022-09-04T14:40:59.398386Z",
"structure_string": "Rb2 Al1 In1 Cl6\n1.0\n0.000000 5.380906 5.380906\n5.380906 0.000000 5.380906\n5.380906 5.380906 0.000000\nRb Al In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.781278 0.218722 0.218722 Cl\n0.218722 0.218722 0.781278 Cl\n0.218722 0.781278 0.781278 Cl\n0.218722 0.781278 0.218722 Cl\n0.781278 0.218722 0.781278 Cl\n0.781278 0.781278 0.218722 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Cl-In-Rb",
"density": 2.8001859761227776,
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"volume": 311.5991122564735,
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"formula_full": "Rb2 Al1 In1 Cl6",
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"updated_at": "2021-11-28T01:35:12.243000Z",
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},
{
"id": "mp-1114075",
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"structure_string": "Rb2 Al1 In1 Br6\n1.0\n0.000000 5.667420 5.667420\n5.667420 0.000000 5.667420\n5.667420 5.667420 0.000000\nRb Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.775947 0.224053 0.224053 Br\n0.224053 0.224053 0.775947 Br\n0.224053 0.775947 0.775947 Br\n0.224053 0.775947 0.224053 Br\n0.775947 0.224053 0.775947 Br\n0.775947 0.775947 0.224053 Br\n",
"nsites": 10,
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"formula_full": "Rb2 Al1 In1 Br6",
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},
{
"id": "mp-1114074",
"created_at": "2022-09-04T14:42:57.157864Z",
"structure_string": "Rb2 In1 As1 Cl6\n1.0\n0.000000 5.457668 5.457668\n5.457668 0.000000 5.457668\n5.457668 5.457668 0.000000\nRb In As Cl\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 In\n0.000000 0.000000 0.000000 As\n0.768309 0.231691 0.231691 Cl\n0.231691 0.231691 0.768309 Cl\n0.231691 0.768309 0.768309 Cl\n0.231691 0.768309 0.231691 Cl\n0.768309 0.231691 0.768309 Cl\n0.768309 0.768309 0.231691 Cl\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Rb2 In1 As1 Cl6",
"formula_reduced": "Rb2InAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.46538895,
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"updated_at": "2021-11-28T01:35:57.610000Z",
"spacegroup": 225
},
{
"id": "mp-1114072",
"created_at": "2022-09-04T14:39:47.762788Z",
"structure_string": "Rb2 In1 Ga1 Br6\n1.0\n0.000000 5.683383 5.683383\n5.683383 0.000000 5.683383\n5.683383 5.683383 0.000000\nRb In Ga 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 In\n0.000000 0.000000 0.000000 Ga\n0.740171 0.259829 0.259829 Br\n0.259829 0.259829 0.740171 Br\n0.259829 0.740171 0.740171 Br\n0.259829 0.740171 0.259829 Br\n0.740171 0.259829 0.740171 Br\n0.740171 0.740171 0.259829 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Ga-In-Rb",
"density": 3.7760097175288334,
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"volume": 367.1561163076359,
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"formula_full": "Rb2 In1 Ga1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1114071",
"created_at": "2022-09-04T14:47:39.756269Z",
"structure_string": "Rb2 In1 Bi1 Cl6\n1.0\n0.000000 5.704965 5.704965\n5.704965 0.000000 5.704965\n5.704965 5.704965 0.000000\nRb In Bi Cl\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 In\n0.000000 0.000000 0.000000 Bi\n0.760942 0.239058 0.239058 Cl\n0.239058 0.239058 0.760942 Cl\n0.239058 0.760942 0.760942 Cl\n0.239058 0.760942 0.239058 Cl\n0.760942 0.239058 0.760942 Cl\n0.760942 0.760942 0.239058 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 In1 Bi1 Cl6",
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"energy": -36.88218787,
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"updated_at": "2021-11-28T01:38:20.596000Z",
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}
]
}