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{
"id": "mp-1369347",
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"structure_string": "Rb2 Na10 Be16 O22\n1.0\n-6.486901 0.000000 0.000000\n3.215165 8.949970 0.000000\n-0.166791 -4.870518 -9.594166\nRb Na Be O\n2 10 16 22\ndirect\n0.250105 0.296812 0.939317 Rb\n0.749895 0.703188 0.060683 Rb\n0.127163 0.512390 0.627056 Na\n0.246488 0.930291 0.516501 Na\n0.907012 0.505611 0.857226 Na\n0.736126 0.720701 0.539369 Na\n0.748563 0.078740 0.975747 Na\n0.753512 0.069709 0.483499 Na\n0.263874 0.279299 0.460631 Na\n0.092988 0.494389 0.142774 Na\n0.872837 0.487610 0.372944 Na\n0.251437 0.921260 0.024253 Na\n0.091168 0.141583 0.701445 Be\n0.450290 0.637786 0.275211 Be\n0.549710 0.362214 0.724789 Be\n0.274100 0.762114 0.850796 Be\n0.219616 0.756797 0.353626 Be\n0.616613 0.943549 0.271853 Be\n0.383387 0.056451 0.728147 Be\n0.504198 0.659126 0.749104 Be\n0.780384 0.243203 0.646374 Be\n0.495802 0.340874 0.250896 Be\n0.664682 0.957526 0.760548 Be\n0.908832 0.858417 0.298555 Be\n0.335318 0.042474 0.239452 Be\n0.041456 0.129068 0.214225 Be\n0.958544 0.870932 0.785775 Be\n0.725900 0.237886 0.149204 Be\n0.518761 0.093019 0.138117 O\n0.926274 0.025146 0.821991 O\n0.527771 0.520713 0.720965 O\n0.979885 0.277351 0.573259 O\n0.642087 0.795017 0.245599 O\n0.877358 0.009234 0.333236 O\n0.357913 0.204983 0.754401 O\n0.122642 0.990766 0.666764 O\n0.472229 0.479287 0.279035 O\n0.779680 0.357370 0.712808 O\n0.067403 0.731079 0.914151 O\n0.220320 0.642630 0.287192 O\n0.481239 0.906981 0.861883 O\n0.436159 0.891675 0.374106 O\n0.287436 0.643670 0.792928 O\n0.712564 0.356330 0.207072 O\n0.694602 0.816537 0.724442 O\n0.073726 0.974854 0.178009 O\n0.305398 0.183463 0.275558 O\n0.932597 0.268921 0.085849 O\n0.563841 0.108325 0.625894 O\n0.020115 0.722649 0.426741 O\n",
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"formula_full": "Rb2 Na10 Be16 O22",
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"spacegroup": 2
},
{
"id": "mp-1110743",
"created_at": "2022-09-04T14:44:25.215130Z",
"structure_string": "Rb2 Na1 Bi1 Br6\n1.0\n0.000000 5.778543 5.778543\n5.778543 0.000000 5.778543\n5.778543 5.778543 0.000000\nRb Na 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 Na\n0.000000 0.000000 0.000000 Bi\n0.752171 0.247829 0.247829 Br\n0.247829 0.247829 0.752171 Br\n0.247829 0.752171 0.752171 Br\n0.247829 0.752171 0.247829 Br\n0.752171 0.247829 0.752171 Br\n0.752171 0.752171 0.247829 Br\n",
"nsites": 10,
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"elements": [
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"volume": 385.9091213814174,
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"formula_full": "Rb2 Na1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -33.48288062,
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"updated_at": "2021-11-28T01:36:35.104000Z",
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},
{
"id": "mp-989520",
"created_at": "2022-09-04T14:41:24.311190Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.476023 5.476023\n5.476023 0.000000 5.476023\n5.476023 5.476023 0.000000\nRb Na 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 Na\n0.000000 0.000000 0.000000 Bi\n0.752236 0.247764 0.247764 Cl\n0.247764 0.247764 0.752236 Cl\n0.247764 0.752236 0.752236 Cl\n0.247764 0.752236 0.247764 Cl\n0.752236 0.247764 0.752236 Cl\n0.752236 0.752236 0.247764 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Na1 Bi1 Cl6",
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"updated_at": "2021-11-28T01:35:23.305000Z",
"spacegroup": 225
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{
"id": "mp-560037",
"created_at": "2022-09-04T14:40:22.296874Z",
"structure_string": "Rb2 Na1 Bi1 F6\n1.0\n0.000000 4.589266 4.589266\n4.589266 0.000000 4.589266\n4.589266 4.589266 0.000000\nRb Na Bi 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 Na\n0.000000 0.000000 0.000000 Bi\n0.752229 0.247771 0.247771 F\n0.247771 0.247771 0.752229 F\n0.247771 0.752229 0.752229 F\n0.247771 0.752229 0.247771 F\n0.752229 0.247771 0.752229 F\n0.752229 0.752229 0.247771 F\n",
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"elements": [
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"volume": 193.31238892414936,
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"formula_full": "Rb2 Na1 Bi1 F6",
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"energy": -47.84798585,
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"updated_at": "2021-11-28T01:34:52.019000Z",
"spacegroup": 225
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{
"id": "mp-1110772",
"created_at": "2022-09-04T14:42:40.890503Z",
"structure_string": "Rb2 Na1 Bi1 I6\n1.0\n0.000000 6.221661 6.221661\n6.221661 0.000000 6.221661\n6.221661 6.221661 0.000000\nRb Na Bi I\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 Na\n0.000000 0.000000 0.000000 Bi\n0.752569 0.247431 0.247431 I\n0.247431 0.247431 0.752569 I\n0.247431 0.752569 0.752569 I\n0.247431 0.752569 0.247431 I\n0.752569 0.247431 0.752569 I\n0.752569 0.752569 0.247431 I\n",
"nsites": 10,
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"elements": [
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"volume": 481.6693675664969,
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"formula_full": "Rb2 Na1 Bi1 I6",
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},
{
"id": "mp-1219559",
"created_at": "2022-09-04T14:48:18.688812Z",
"structure_string": "Rb1 Na1 Cd3 O4\n1.0\n1.874008 6.563784 0.000000\n-1.874008 6.563784 0.000000\n0.000000 6.514815 6.588864\nRb Na Cd O\n1 1 3 4\ndirect\n0.998664 0.998664 0.999116 Rb\n0.179845 0.179845 0.450174 Na\n0.807883 0.807883 0.555000 Cd\n0.377146 0.377146 0.805838 Cd\n0.630858 0.630858 0.191635 Cd\n0.238428 0.238428 0.151917 O\n0.766130 0.766130 0.833176 O\n0.598188 0.598188 0.646778 O\n0.402857 0.402857 0.366365 O\n",
"nsites": 9,
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"elements": [
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],
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"formula_full": "Rb1 Na1 Cd3 O4",
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{
"id": "mp-1110742",
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"structure_string": "Rb2 Na1 Ce1 Br6\n1.0\n0.000000 5.803577 5.803577\n5.803577 0.000000 5.803577\n5.803577 5.803577 0.000000\nRb Na Ce 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 Na\n0.000000 0.000000 0.000000 Ce\n0.750765 0.249235 0.249235 Br\n0.249235 0.249235 0.750765 Br\n0.249235 0.750765 0.750765 Br\n0.249235 0.750765 0.249235 Br\n0.750765 0.249235 0.750765 Br\n0.750765 0.750765 0.249235 Br\n",
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"formula_full": "Rb2 Na1 Ce1 Br6",
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{
"id": "mp-1110704",
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"structure_string": "Rb2 Na1 Ce1 Cl6\n1.0\n0.000000 5.504494 5.504494\n5.504494 0.000000 5.504494\n5.504494 5.504494 0.000000\nRb Na Ce 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 Na\n0.000000 0.000000 0.000000 Ce\n0.751085 0.248915 0.248915 Cl\n0.248915 0.248915 0.751085 Cl\n0.248915 0.751085 0.751085 Cl\n0.248915 0.751085 0.248915 Cl\n0.751085 0.248915 0.751085 Cl\n0.751085 0.751085 0.248915 Cl\n",
"nsites": 10,
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{
"id": "mp-1110664",
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"structure_string": "Rb2 Na1 Ce1 F6\n1.0\n0.000000 4.611189 4.611189\n4.611189 0.000000 4.611189\n4.611189 4.611189 0.000000\nRb Na Ce 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 Na\n0.000000 0.000000 0.000000 Ce\n0.751469 0.248531 0.248531 F\n0.248531 0.248531 0.751469 F\n0.248531 0.751469 0.751469 F\n0.248531 0.751469 0.248531 F\n0.751469 0.248531 0.751469 F\n0.751469 0.751469 0.248531 F\n",
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{
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"structure_string": "Rb2 Na1 Ce1 I6\n1.0\n0.000000 6.260623 6.260623\n6.260623 0.000000 6.260623\n6.260623 6.260623 0.000000\nRb Na Ce I\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 Na\n0.000000 0.000000 0.000000 Ce\n0.750934 0.249066 0.249066 I\n0.249066 0.249066 0.750934 I\n0.249066 0.750934 0.750934 I\n0.249066 0.750934 0.249066 I\n0.750934 0.249066 0.750934 I\n0.750934 0.750934 0.249066 I\n",
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{
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"structure_string": "Rb2 Na1 Co1 F6\n1.0\n0.000000 4.232985 4.232985\n4.232985 0.000000 4.232985\n4.232985 4.232985 0.000000\nRb Na Co 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 Na\n0.000000 0.000000 0.000000 Co\n0.222847 0.777153 0.777153 F\n0.222847 0.777153 0.222847 F\n0.777153 0.222847 0.777153 F\n0.222847 0.222847 0.777153 F\n0.777153 0.222847 0.222847 F\n0.777153 0.777153 0.222847 F\n",
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{
"id": "mp-1110626",
"created_at": "2022-09-04T14:40:38.546779Z",
"structure_string": "Rb1 Na2 Co1 F6\n1.0\n6.247673 0.000000 0.000000\n3.123837 5.410643 0.000000\n3.123837 1.803548 5.101203\nRb Na Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.210461 0.789539 0.210461 F\n0.789539 0.789539 0.210461 F\n0.789539 0.210461 0.789539 F\n0.789539 0.210461 0.210461 F\n0.210461 0.789539 0.789539 F\n0.210461 0.210461 0.789539 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Co",
"F"
],
"chemical_system": "Co-F-Na-Rb",
"density": 2.930977769162052,
"density_atomic": 0.05799094997853562,
"volume": 172.44069986267397,
"volume_molar": 10.384621673259355,
"formula_full": "Rb1 Na2 Co1 F6",
"formula_reduced": "RbNa2CoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.09728028000001,
"energy_per_atom": -4.709728028000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.68728028,
"band_gap": 3.2454,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.516000Z",
"spacegroup": 225
}
]
}