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{
"id": "mp-1110622",
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{
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"formula_full": "Rb1 Na2 Ni1 O2",
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{
"id": "mp-989569",
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"structure_string": "Rb2 Na1 Pb1 F6\n1.0\n0.000000 4.563594 4.563594\n4.563594 0.000000 4.563594\n4.563594 4.563594 0.000000\nRb Na Pb 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 Pb\n0.247679 0.752321 0.752321 F\n0.247679 0.752321 0.247679 F\n0.752321 0.247679 0.752321 F\n0.752321 0.752321 0.247679 F\n0.247679 0.247679 0.752321 F\n0.752321 0.247679 0.247679 F\n",
"nsites": 10,
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"elements": [
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"formula_full": "Rb2 Na1 Pb1 F6",
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"energy": -46.10514556,
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{
"id": "mp-554584",
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"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.780489 0.000000 0.000000\n0.000000 11.173089 0.000000\n0.000000 4.165775 10.495149\nRb Na Pb O\n12 4 4 16\ndirect\n0.620871 0.681048 0.892946 Rb\n0.323737 0.966273 0.671651 Rb\n0.379129 0.318952 0.107054 Rb\n0.120871 0.318952 0.607054 Rb\n0.607178 0.455847 0.687891 Rb\n0.392822 0.544153 0.312109 Rb\n0.107178 0.544153 0.812109 Rb\n0.892822 0.455847 0.187891 Rb\n0.823737 0.033727 0.828349 Rb\n0.879129 0.681048 0.392946 Rb\n0.176263 0.966273 0.171651 Rb\n0.676263 0.033727 0.328349 Rb\n0.619450 0.874915 0.109109 Na\n0.880550 0.874915 0.609109 Na\n0.119450 0.125085 0.390891 Na\n0.380550 0.125085 0.890891 Na\n0.642590 0.241334 0.509670 Pb\n0.357410 0.758666 0.490330 Pb\n0.142590 0.758666 0.990330 Pb\n0.857410 0.241334 0.009670 Pb\n0.261822 0.571264 0.054445 O\n0.238178 0.571264 0.554445 O\n0.126499 0.895487 0.454719 O\n0.005792 0.795552 0.812230 O\n0.575486 0.770967 0.618765 O\n0.924514 0.770967 0.118765 O\n0.761822 0.428736 0.445555 O\n0.738178 0.428736 0.945555 O\n0.873501 0.104513 0.545281 O\n0.424514 0.229033 0.381235 O\n0.505792 0.204448 0.687770 O\n0.075486 0.229033 0.881235 O\n0.626499 0.104513 0.045281 O\n0.994208 0.204448 0.187770 O\n0.373501 0.895487 0.954719 O\n0.494208 0.795552 0.312230 O\n",
"nsites": 36,
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"formula_full": "Rb12 Na4 Pb4 O16",
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"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:36:26.889000Z",
"spacegroup": 14
},
{
"id": "mp-1113670",
"created_at": "2022-09-04T14:43:08.596471Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n0.000000 4.370782 4.370782\n4.370782 0.000000 4.370782\n4.370782 4.370782 0.000000\nRb Na Pd 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 Pd\n0.236277 0.236277 0.763723 F\n0.236277 0.763723 0.763723 F\n0.763723 0.763723 0.236277 F\n0.236277 0.763723 0.236277 F\n0.763723 0.236277 0.763723 F\n0.763723 0.236277 0.236277 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-Na-Pd-Rb",
"density": 4.119970548723049,
"density_atomic": 0.059881485669047954,
"volume": 166.9965246899157,
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"formula_full": "Rb2 Na1 Pd1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -44.90481423,
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"updated_at": "2021-11-28T01:36:03.159000Z",
"spacegroup": 225
},
{
"id": "mp-1205865",
"created_at": "2022-09-04T14:42:14.867280Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n-3.049413 3.049413 4.500412\n3.049413 -3.049413 4.500412\n3.049413 3.049413 -4.500412\nRb Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Pd\n0.231526 0.231526 0.463052 F\n0.768474 0.768474 0.536948 F\n0.231526 0.768474 0.000000 F\n0.768474 0.231526 0.000000 F\n0.246149 0.246149 0.000000 F\n0.753851 0.753851 0.000000 F\n",
"nsites": 10,
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"elements": [
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],
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{
"id": "mp-1110739",
"created_at": "2022-09-04T14:42:25.121452Z",
"structure_string": "Rb2 Na1 Pr1 Br6\n1.0\n0.000000 5.809465 5.809465\n5.809465 0.000000 5.809465\n5.809465 5.809465 0.000000\nRb Na Pr 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 Pr\n0.750651 0.249349 0.249349 Br\n0.249349 0.249349 0.750651 Br\n0.249349 0.750651 0.750651 Br\n0.249349 0.750651 0.249349 Br\n0.750651 0.249349 0.750651 Br\n0.750651 0.750651 0.249349 Br\n",
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],
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{
"id": "mp-1110701",
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"structure_string": "Rb2 Na1 Pr1 Cl6\n1.0\n0.000000 5.509968 5.509968\n5.509968 0.000000 5.509968\n5.509968 5.509968 0.000000\nRb Na Pr 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 Pr\n0.750850 0.249150 0.249150 Cl\n0.249150 0.249150 0.750850 Cl\n0.249150 0.750850 0.750850 Cl\n0.249150 0.750850 0.249150 Cl\n0.750850 0.249150 0.750850 Cl\n0.750850 0.750850 0.249150 Cl\n",
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{
"id": "mp-1110663",
"created_at": "2022-09-04T14:39:50.029479Z",
"structure_string": "Rb2 Na1 Pr1 F6\n1.0\n0.000000 4.619349 4.619349\n4.619349 0.000000 4.619349\n4.619349 4.619349 0.000000\nRb Na Pr 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 Pr\n0.248903 0.248903 0.751097 F\n0.248903 0.751097 0.751097 F\n0.751097 0.751097 0.248903 F\n0.248903 0.751097 0.248903 F\n0.751097 0.248903 0.751097 F\n0.751097 0.248903 0.248903 F\n",
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"formula_full": "Rb2 Na1 Pr1 F6",
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{
"id": "mp-1110769",
"created_at": "2022-09-04T14:45:00.428810Z",
"structure_string": "Rb2 Na1 Pr1 I6\n1.0\n0.000000 6.264905 6.264905\n6.264905 0.000000 6.264905\n6.264905 6.264905 0.000000\nRb Na Pr 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 Pr\n0.750785 0.249215 0.249215 I\n0.249215 0.249215 0.750785 I\n0.249215 0.750785 0.750785 I\n0.249215 0.750785 0.249215 I\n0.750785 0.249215 0.750785 I\n0.750785 0.750785 0.249215 I\n",
"nsites": 10,
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"volume": 491.782946960998,
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{
"id": "mp-1209462",
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"structure_string": "Rb6 Na2 Re4 O18\n1.0\n3.127122 -5.416335 0.000000\n3.127122 5.416335 0.000000\n0.000000 0.000000 14.633284\nRb Na Re O\n6 2 4 18\ndirect\n0.333333 0.666667 0.104126 Rb\n0.666667 0.333333 0.895874 Rb\n0.666667 0.333333 0.604126 Rb\n0.333333 0.666667 0.395874 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.649972 Re\n0.666667 0.333333 0.350028 Re\n0.666667 0.333333 0.149972 Re\n0.333333 0.666667 0.850028 Re\n0.533853 0.067706 0.250000 O\n0.466147 0.932294 0.750000 O\n0.932294 0.466147 0.250000 O\n0.067706 0.533853 0.750000 O\n0.533853 0.466147 0.250000 O\n0.466147 0.533853 0.750000 O\n0.185972 0.371945 0.593452 O\n0.814028 0.628055 0.406548 O\n0.628055 0.814028 0.593452 O\n0.814028 0.628055 0.093452 O\n0.371945 0.185972 0.406548 O\n0.185972 0.371945 0.906548 O\n0.185972 0.814028 0.593452 O\n0.371945 0.185972 0.093452 O\n0.814028 0.185972 0.406548 O\n0.628055 0.814028 0.906548 O\n0.814028 0.185972 0.093452 O\n0.185972 0.814028 0.906548 O\n",
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"formula_full": "Rb6 Na2 Re4 O18",
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{
"id": "mp-14038",
"created_at": "2022-09-04T14:44:09.898316Z",
"structure_string": "Rb2 Na1 Rh1 F6\n1.0\n0.000000 4.332588 4.332588\n4.332588 0.000000 4.332588\n4.332588 4.332588 0.000000\nRb Na Rh 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 Rh\n0.766621 0.233379 0.233379 F\n0.233379 0.233379 0.766621 F\n0.233379 0.766621 0.766621 F\n0.233379 0.766621 0.233379 F\n0.766621 0.233379 0.766621 F\n0.766621 0.766621 0.233379 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Rh",
"F"
],
"chemical_system": "F-Na-Rb-Rh",
"density": 4.1940138915848735,
"density_atomic": 0.06147914609463411,
"volume": 162.6567809612567,
"volume_molar": 9.795420305171758,
"formula_full": "Rb2 Na1 Rh1 F6",
"formula_reduced": "Rb2NaRhF6",
"formula_anonymous": "ABC2D6",
"energy": -48.533344920000005,
"energy_per_atom": -4.853334492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.76134492,
"band_gap": 1.957,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.091000Z",
"spacegroup": 225
}
]
}