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{
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{
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{
"id": "mp-1219582",
"created_at": "2022-09-04T14:41:00.004959Z",
"structure_string": "Rb2 Al2 Ni2 F12\n1.0\n-3.559992 3.602163 5.050683\n3.559992 -3.602163 5.050683\n3.559992 3.602163 -5.050683\nRb Al Ni F\n2 2 2 12\ndirect\n0.621193 0.871193 0.750000 Rb\n0.378807 0.128807 0.250000 Rb\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.048756 0.798756 0.250000 F\n0.663875 0.413875 0.250000 F\n0.057736 0.837968 0.640566 F\n0.697403 0.417170 0.859434 F\n0.697403 0.837968 0.280232 F\n0.057736 0.417170 0.219768 F\n0.951244 0.201244 0.750000 F\n0.336125 0.586125 0.750000 F\n0.942264 0.162032 0.359434 F\n0.302597 0.582830 0.140566 F\n0.302597 0.162032 0.719768 F\n0.942264 0.582830 0.780232 F\n",
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"formula_full": "Rb2 Al2 Ni2 F12",
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{
"id": "mp-1357103",
"created_at": "2022-09-04T14:45:10.510386Z",
"structure_string": "Al2 Ni6 F30\n1.0\n10.653695 0.000000 0.000000\n0.000000 5.872347 0.000000\n0.000000 2.401373 8.557121\nAl Ni F\n2 6 30\ndirect\n0.750000 0.433650 0.756549 Al\n0.250000 0.566350 0.243451 Al\n0.500000 0.000000 0.500000 Ni\n0.499714 0.017680 0.165606 Ni\n0.500286 0.982320 0.834394 Ni\n0.000000 0.000000 0.500000 Ni\n0.000286 0.017680 0.165606 Ni\n0.999714 0.982320 0.834394 Ni\n0.750000 0.573253 0.564565 F\n0.750000 0.646897 0.203028 F\n0.750000 0.606863 0.878427 F\n0.250000 0.426747 0.435435 F\n0.250000 0.393137 0.121573 F\n0.250000 0.353103 0.796972 F\n0.411061 0.124382 0.632972 F\n0.400697 0.115165 0.328827 F\n0.409414 0.138330 0.960500 F\n0.588939 0.875618 0.367028 F\n0.590586 0.861670 0.039500 F\n0.599303 0.884835 0.671173 F\n0.093088 0.738772 0.554445 F\n0.120461 0.752506 0.206945 F\n0.090199 0.720906 0.873715 F\n0.906912 0.261228 0.445555 F\n0.909801 0.279094 0.126285 F\n0.879539 0.247494 0.793055 F\n0.593088 0.261228 0.445555 F\n0.590199 0.279094 0.126285 F\n0.620461 0.247494 0.793055 F\n0.406912 0.738772 0.554445 F\n0.379539 0.752506 0.206945 F\n0.409801 0.720906 0.873715 F\n0.088939 0.124382 0.632972 F\n0.099303 0.115165 0.328827 F\n0.090586 0.138330 0.960500 F\n0.911061 0.875618 0.367028 F\n0.909414 0.861670 0.039500 F\n0.900697 0.884835 0.671173 F\n",
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{
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"structure_string": "Al1 Ni1 F5\n1.0\n-1.763652 3.108831 3.721343\n1.763652 -3.108831 3.721343\n1.763652 3.108831 -3.721343\nAl Ni F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ni\n0.797726 0.500000 0.297726 F\n0.202274 0.500000 0.702274 F\n0.259104 0.259104 0.000000 F\n0.740896 0.740896 0.000000 F\n0.500000 0.000000 0.500000 F\n",
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{
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{
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"chemical_system": "Al-F-Na-Sr",
"density": 3.4623362538264115,
"density_atomic": 0.07558084478749727,
"volume": 2011.0915725718924,
"volume_molar": 7.967813507419534,
"formula_full": "Na12 Sr16 Al20 F104",
"formula_reduced": "Na3Sr4Al5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -905.69602511,
"energy_per_atom": -5.958526480986842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -857.64802511,
"band_gap": 7.1266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2344803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.776000Z",
"spacegroup": 86
}
]
}