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{
"id": "mp-1114116",
"created_at": "2022-09-04T14:45:08.335554Z",
"structure_string": "Rb2 Tl1 As1 Br6\n1.0\n0.000000 5.788886 5.788886\n5.788886 0.000000 5.788886\n5.788886 5.788886 0.000000\nRb Tl As 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 As\n0.769419 0.230581 0.230581 Br\n0.230581 0.230581 0.769419 Br\n0.230581 0.769419 0.769419 Br\n0.230581 0.769419 0.230581 Br\n0.769419 0.230581 0.769419 Br\n0.769419 0.769419 0.230581 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-Br-Rb-Tl",
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"volume": 387.98504602503607,
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"formula_full": "Rb2 Tl1 As1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1114115",
"created_at": "2022-09-04T14:39:22.663305Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n0.000000 5.865259 5.865259\n5.865259 0.000000 5.865259\n5.865259 5.865259 0.000000\nRb Tl In 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 In\n0.768630 0.231370 0.231370 Br\n0.231370 0.231370 0.768630 Br\n0.231370 0.768630 0.768630 Br\n0.231370 0.768630 0.231370 Br\n0.768630 0.231370 0.768630 Br\n0.768630 0.768630 0.231370 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Rb-Tl",
"density": 3.9896299107132354,
"density_atomic": 0.02478040617244801,
"volume": 403.5446364522652,
"volume_molar": 24.30202603658568,
"formula_full": "Rb2 Tl1 In1 Br6",
"formula_reduced": "Rb2TlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.18960074,
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"total_magnetization": 5.43e-05,
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"updated_at": "2021-11-28T01:34:41.507000Z",
"spacegroup": 225
},
{
"id": "mp-1114114",
"created_at": "2022-09-04T14:45:35.818001Z",
"structure_string": "Rb2 Tl1 Bi1 Br6\n1.0\n0.000000 6.017889 6.017889\n6.017889 0.000000 6.017889\n6.017889 6.017889 0.000000\nRb Tl Bi 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 Bi\n0.761495 0.238505 0.238505 Br\n0.238505 0.238505 0.761495 Br\n0.238505 0.761495 0.761495 Br\n0.238505 0.761495 0.238505 Br\n0.761495 0.238505 0.761495 Br\n0.761495 0.761495 0.238505 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
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"Br"
],
"chemical_system": "Bi-Br-Rb-Tl",
"density": 4.052427513398634,
"density_atomic": 0.022942328060142105,
"volume": 435.87555603709995,
"volume_molar": 26.249039522986838,
"formula_full": "Rb2 Tl1 Bi1 Br6",
"formula_reduced": "Rb2TlBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.001232009999995,
"energy_per_atom": -3.3001232009999995,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 1.6711,
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"updated_at": "2021-11-28T01:37:12.833000Z",
"spacegroup": 225
},
{
"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,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"Sb",
"Br"
],
"chemical_system": "Br-Rb-Sb-Tl",
"density": 3.8386395307285364,
"density_atomic": 0.023673076228382193,
"volume": 422.42080849681764,
"volume_molar": 25.4387756872084,
"formula_full": "Rb2 Tl1 Sb1 Br6",
"formula_reduced": "Rb2TlSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.76138885,
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"band_gap": 1.1629,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.480000Z",
"spacegroup": 225
},
{
"id": "mp-1114112",
"created_at": "2022-09-04T14:44:23.606149Z",
"structure_string": "Rb2 Y1 Tl1 Br6\n1.0\n0.000000 5.993271 5.993271\n5.993271 0.000000 5.993271\n5.993271 5.993271 0.000000\nRb Y Tl 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 Y\n0.500000 0.500000 0.500000 Tl\n0.766637 0.233363 0.233363 Br\n0.233363 0.233363 0.766637 Br\n0.233363 0.766637 0.766637 Br\n0.233363 0.766637 0.233363 Br\n0.766637 0.233363 0.766637 Br\n0.766637 0.766637 0.233363 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Tl",
"Br"
],
"chemical_system": "Br-Rb-Tl-Y",
"density": 3.6394664761459565,
"density_atomic": 0.023226205108867373,
"volume": 430.5481654505052,
"volume_molar": 25.928216563027114,
"formula_full": "Rb2 Y1 Tl1 Br6",
"formula_reduced": "Rb2YTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.10803251,
"energy_per_atom": -4.0108032510000005,
"energy_above_hull": null,
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"band_gap": 3.5841000000000003,
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"updated_at": "2021-11-28T01:36:20.920000Z",
"spacegroup": 225
},
{
"id": "mp-1114111",
"created_at": "2022-09-04T14:48:04.579487Z",
"structure_string": "Rb2 Sc1 Tl1 Br6\n1.0\n0.000000 5.842244 5.842244\n5.842244 0.000000 5.842244\n5.842244 5.842244 0.000000\nRb Sc Tl 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 Sc\n0.500000 0.500000 0.500000 Tl\n0.772146 0.227854 0.227854 Br\n0.227854 0.227854 0.772146 Br\n0.227854 0.772146 0.772146 Br\n0.227854 0.772146 0.227854 Br\n0.772146 0.227854 0.772146 Br\n0.772146 0.772146 0.227854 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"Tl",
"Br"
],
"chemical_system": "Br-Rb-Sc-Tl",
"density": 3.746081098530271,
"density_atomic": 0.025074421996147723,
"volume": 398.81278226618093,
"volume_molar": 24.01706711694174,
"formula_full": "Rb2 Sc1 Tl1 Br6",
"formula_reduced": "Rb2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.35839267,
"energy_per_atom": -3.935839267,
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"band_gap": 3.0758,
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"updated_at": "2021-11-28T01:38:24.860000Z",
"spacegroup": 225
},
{
"id": "mp-1114110",
"created_at": "2022-09-04T14:40:15.028949Z",
"structure_string": "Rb3 Au1 Br6\n1.0\n0.000000 5.902348 5.902348\n5.902348 0.000000 5.902348\n5.902348 5.902348 0.000000\nRb Au 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 Au\n0.774370 0.225630 0.225630 Br\n0.225630 0.225630 0.774370 Br\n0.225630 0.774370 0.774370 Br\n0.225630 0.774370 0.225630 Br\n0.774370 0.225630 0.774370 Br\n0.774370 0.774370 0.225630 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Au",
"Br"
],
"chemical_system": "Au-Br-Rb",
"density": 3.7664342988082526,
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"volume": 411.24859846977114,
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"formula_full": "Rb3 Au1 Br6",
"formula_reduced": "Rb3AuBr6",
"formula_anonymous": "AB3C6",
"energy": -29.27558962,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.683000Z",
"spacegroup": 225
},
{
"id": "mp-1114109",
"created_at": "2022-09-04T14:42:27.251964Z",
"structure_string": "Na2 Li1 Ni1 F6\n1.0\n5.472365 0.000000 0.000000\n2.736183 4.739207 0.000000\n2.736183 1.579736 4.468167\nNa Li Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.243304 0.756696 0.243304 F\n0.756696 0.756696 0.243304 F\n0.756696 0.243304 0.756696 F\n0.756696 0.243304 0.243304 F\n0.243304 0.756696 0.756696 F\n0.243304 0.243304 0.756696 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Li",
"Ni",
"F"
],
"chemical_system": "F-Li-Na-Ni",
"density": 3.2328566672113976,
"density_atomic": 0.08629584156477371,
"volume": 115.88043894900768,
"volume_molar": 6.978483146815107,
"formula_full": "Na2 Li1 Ni1 F6",
"formula_reduced": "Na2LiNiF6",
"formula_anonymous": "ABC2D6",
"energy": -47.43063509000001,
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"updated_at": "2021-11-28T01:35:45.005000Z",
"spacegroup": 225
},
{
"id": "mp-1114108",
"created_at": "2022-09-04T14:43:05.253740Z",
"structure_string": "Rb3 Bi1 Br6\n1.0\n0.000000 6.122086 6.122086\n6.122086 0.000000 6.122086\n6.122086 6.122086 0.000000\nRb Bi 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 Bi\n0.765814 0.234186 0.234186 Br\n0.234186 0.234186 0.765814 Br\n0.234186 0.765814 0.765814 Br\n0.234186 0.765814 0.234186 Br\n0.765814 0.234186 0.765814 Br\n0.765814 0.765814 0.234186 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.418725990271993,
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"volume": 458.9107950718152,
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"formula_full": "Rb3 Bi1 Br6",
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"formula_anonymous": "AB3C6",
"energy": -33.1572028,
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"updated_at": "2021-11-28T01:36:13.005000Z",
"spacegroup": 225
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{
"id": "mp-1114107",
"created_at": "2022-09-04T14:41:52.474423Z",
"structure_string": "Rb3 Eu1 Cl6\n1.0\n0.000000 5.814244 5.814244\n5.814244 0.000000 5.814244\n5.814244 5.814244 0.000000\nRb Eu Cl\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 Eu\n0.767144 0.232856 0.232856 Cl\n0.232856 0.232856 0.767144 Cl\n0.232856 0.767144 0.767144 Cl\n0.232856 0.767144 0.232856 Cl\n0.767144 0.232856 0.767144 Cl\n0.767144 0.767144 0.232856 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Eu",
"Cl"
],
"chemical_system": "Cl-Eu-Rb",
"density": 2.623557952993142,
"density_atomic": 0.02543842648756856,
"volume": 393.106075365427,
"volume_molar": 23.673401194617696,
"formula_full": "Rb3 Eu1 Cl6",
"formula_reduced": "Rb3EuCl6",
"formula_anonymous": "AB3C6",
"energy": -46.80981109999999,
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"updated_at": "2021-11-28T01:35:37.999000Z",
"spacegroup": 225
},
{
"id": "mp-1114106",
"created_at": "2022-09-04T14:40:57.976964Z",
"structure_string": "Rb3 In1 Br6\n1.0\n0.000000 5.951891 5.951891\n5.951891 0.000000 5.951891\n5.951891 5.951891 0.000000\nRb In 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 In\n0.772886 0.227114 0.227114 Br\n0.227114 0.227114 0.772886 Br\n0.227114 0.772886 0.772886 Br\n0.227114 0.772886 0.227114 Br\n0.772886 0.227114 0.772886 Br\n0.772886 0.772886 0.227114 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Rb",
"density": 3.349675618730039,
"density_atomic": 0.023714015362104445,
"volume": 421.69155443747565,
"volume_molar": 25.39485898125681,
"formula_full": "Rb3 In1 Br6",
"formula_reduced": "Rb3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.37556417,
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"updated_at": "2021-11-28T01:35:01.112000Z",
"spacegroup": 225
},
{
"id": "mp-1114105",
"created_at": "2022-09-04T14:47:44.278959Z",
"structure_string": "Rb3 Gd1 Cl6\n1.0\n0.000000 5.784998 5.784998\n5.784998 0.000000 5.784998\n5.784998 5.784998 0.000000\nRb Gd Cl\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 Gd\n0.769526 0.230474 0.230474 Cl\n0.230474 0.230474 0.769526 Cl\n0.230474 0.769526 0.769526 Cl\n0.230474 0.769526 0.230474 Cl\n0.769526 0.230474 0.769526 Cl\n0.769526 0.769526 0.230474 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Gd-Rb",
"density": 2.6862187864108993,
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"volume": 387.2038216554388,
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"formula_full": "Rb3 Gd1 Cl6",
"formula_reduced": "Rb3GdCl6",
"formula_anonymous": "AB3C6",
"energy": -52.5159034,
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"updated_at": "2021-11-28T01:38:24.102000Z",
"spacegroup": 225
}
]
}