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{
"id": "mp-1113635",
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"structure_string": "Rb2 Tl1 Ni1 F6\n1.0\n6.304311 0.000000 0.000000\n3.152156 5.459694 0.000000\n3.152156 1.819898 5.147449\nRb Tl Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n0.218012 0.781988 0.218012 F\n0.781988 0.781988 0.218012 F\n0.781988 0.218012 0.781988 F\n0.781988 0.218012 0.218012 F\n0.218012 0.781988 0.781988 F\n0.218012 0.218012 0.781988 F\n",
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{
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"structure_string": "Rb2 Tl1 Pd1 F6\n1.0\n0.000000 4.602863 4.602863\n4.602863 0.000000 4.602863\n4.602863 4.602863 0.000000\nRb Tl Pd F\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 Tl\n0.000000 0.000000 0.000000 Pd\n0.771716 0.228284 0.228284 F\n0.228284 0.228284 0.771716 F\n0.228284 0.771716 0.771716 F\n0.228284 0.771716 0.228284 F\n0.771716 0.228284 0.771716 F\n0.771716 0.771716 0.228284 F\n",
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{
"id": "mp-1113861",
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"structure_string": "Rb2 Tl1 Rh1 F6\n1.0\n0.000000 4.630592 4.630592\n4.630592 0.000000 4.630592\n4.630592 4.630592 0.000000\nRb Tl Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Rh\n0.218498 0.218498 0.781502 F\n0.218498 0.781502 0.781502 F\n0.781502 0.781502 0.218498 F\n0.218498 0.781502 0.218498 F\n0.781502 0.218498 0.781502 F\n0.781502 0.218498 0.218498 F\n",
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"spacegroup": 225
},
{
"id": "mp-1113854",
"created_at": "2022-09-04T14:42:41.909094Z",
"structure_string": "Rb2 Tl1 Ru1 F6\n1.0\n0.000000 4.660940 4.660940\n4.660940 0.000000 4.660940\n4.660940 4.660940 0.000000\nRb Tl Ru F\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 Tl\n0.000000 0.000000 0.000000 Ru\n0.782202 0.217798 0.217798 F\n0.217798 0.217798 0.782202 F\n0.217798 0.782202 0.782202 F\n0.217798 0.782202 0.217798 F\n0.782202 0.217798 0.782202 F\n0.782202 0.782202 0.217798 F\n",
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"volume": 202.5118926911172,
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"formula_full": "Rb2 Tl1 Ru1 F6",
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},
{
"id": "mp-556120",
"created_at": "2022-09-04T14:41:14.329853Z",
"structure_string": "Rb1 Tl1 S2 O8\n1.0\n8.919706 -2.505992 0.000000\n8.919706 2.505992 0.000000\n8.215647 0.000000 4.283024\nRb Tl S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Tl\n0.759199 0.759199 0.759199 S\n0.240801 0.240801 0.240801 S\n0.703805 0.703805 0.703805 O\n0.296195 0.296195 0.296195 O\n0.233892 0.932793 0.498483 O\n0.501517 0.067207 0.766108 O\n0.766108 0.501517 0.067207 O\n0.932793 0.498483 0.233892 O\n0.498483 0.233892 0.932793 O\n0.067207 0.766108 0.501517 O\n",
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"elements": [
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"S",
"O"
],
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"density": 4.17988234085968,
"density_atomic": 0.06267156246212308,
"volume": 191.4744028801334,
"volume_molar": 9.609048384009272,
"formula_full": "Rb1 Tl1 S2 O8",
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"formula_anonymous": "ABC2D8",
"energy": -73.26404719,
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"updated_at": "2021-11-28T01:35:17.848000Z",
"spacegroup": 155
},
{
"id": "mp-1114113",
"created_at": "2022-09-04T14:45:27.752970Z",
"structure_string": "Rb2 Tl1 Sb1 Br6\n1.0\n0.000000 5.955320 5.955320\n5.955320 0.000000 5.955320\n5.955320 5.955320 0.000000\nRb Tl Sb 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 Tl\n0.000000 0.000000 0.000000 Sb\n0.763797 0.236203 0.236203 Br\n0.236203 0.236203 0.763797 Br\n0.236203 0.763797 0.763797 Br\n0.236203 0.763797 0.236203 Br\n0.763797 0.236203 0.763797 Br\n0.763797 0.763797 0.236203 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Rb-Sb-Tl",
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"density_atomic": 0.023673076228382193,
"volume": 422.42080849681764,
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"formula_full": "Rb2 Tl1 Sb1 Br6",
"formula_reduced": "Rb2TlSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.76138885,
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"updated_at": "2021-11-28T01:36:57.480000Z",
"spacegroup": 225
},
{
"id": "mp-1114002",
"created_at": "2022-09-04T14:48:05.679770Z",
"structure_string": "Rb2 Tl1 Sb1 Cl6\n1.0\n0.000000 5.695039 5.695039\n5.695039 0.000000 5.695039\n5.695039 5.695039 0.000000\nRb Tl Sb 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 Tl\n0.000000 0.000000 0.000000 Sb\n0.766446 0.233554 0.233554 Cl\n0.233554 0.233554 0.766446 Cl\n0.233554 0.766446 0.766446 Cl\n0.233554 0.766446 0.233554 Cl\n0.766446 0.233554 0.766446 Cl\n0.766446 0.766446 0.233554 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Rb-Sb-Tl",
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"formula_full": "Rb2 Tl1 Sb1 Cl6",
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"energy": -36.55149599,
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"spacegroup": 225
},
{
"id": "mp-1219616",
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"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.499541 0.000000 0.000000\n0.000000 7.499541 0.000000\n0.000000 0.000000 10.386217\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.786437 Rb\n0.000000 0.500000 0.213563 Rb\n0.500000 0.000000 0.213563 Rb\n0.000000 0.500000 0.786437 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.748786 Cl\n0.500000 0.500000 0.266358 Cl\n0.727967 0.727967 0.500000 Cl\n0.249330 0.249330 0.000000 Cl\n0.727967 0.272033 0.500000 Cl\n0.249330 0.750670 0.000000 Cl\n0.000000 0.000000 0.251214 Cl\n0.500000 0.500000 0.733642 Cl\n0.272033 0.272033 0.500000 Cl\n0.750670 0.750670 0.000000 Cl\n0.272033 0.727967 0.500000 Cl\n0.750670 0.249330 0.000000 Cl\n",
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"formula_full": "Rb4 Tl1 Sb1 Cl12",
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},
{
"id": "mp-1113924",
"created_at": "2022-09-04T14:48:23.305548Z",
"structure_string": "Rb2 Tl1 Sb1 F6\n1.0\n0.000000 4.867272 4.867272\n4.867272 0.000000 4.867272\n4.867272 4.867272 0.000000\nRb Tl Sb F\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 Tl\n0.000000 0.000000 0.000000 Sb\n0.773812 0.226188 0.226188 F\n0.226188 0.226188 0.773812 F\n0.226188 0.773812 0.773812 F\n0.226188 0.773812 0.226188 F\n0.773812 0.226188 0.773812 F\n0.773812 0.773812 0.226188 F\n",
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{
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{
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"structure_string": "Rb2 Tl1 V1 F6\n1.0\n6.542626 0.000000 0.000000\n3.271313 5.666081 0.000000\n3.271313 1.888693 5.342032\nRb Tl V F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 V\n0.212211 0.787789 0.212211 F\n0.787789 0.787789 0.212211 F\n0.787789 0.212211 0.787789 F\n0.787789 0.212211 0.212211 F\n0.212211 0.787789 0.787789 F\n0.212211 0.212211 0.787789 F\n",
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"formula_full": "Rb2 Tl1 V1 F6",
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},
{
"id": "mp-1111628",
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"structure_string": "Rb2 Tm1 Ag1 Cl6\n1.0\n0.000000 5.348045 5.348045\n5.348045 0.000000 5.348045\n5.348045 5.348045 0.000000\nRb Tm Ag 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 Tm\n0.500000 0.500000 0.500000 Ag\n0.757140 0.242860 0.242860 Cl\n0.242860 0.242860 0.757140 Cl\n0.242860 0.757140 0.757140 Cl\n0.242860 0.757140 0.242860 Cl\n0.757140 0.242860 0.757140 Cl\n0.757140 0.757140 0.242860 Cl\n",
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}
]
}