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{
"id": "mp-27503",
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{
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"spacegroup": 225
},
{
"id": "mp-1220723",
"created_at": "2022-09-04T14:42:56.065855Z",
"structure_string": "Na1 La2 Se3\n1.0\n2.165500 -3.750756 0.000000\n2.165500 3.750756 0.000000\n0.000000 0.000000 10.605136\nNa La Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.670889 La\n0.666667 0.333333 0.329111 La\n0.333333 0.666667 0.170461 Se\n0.666667 0.333333 0.829539 Se\n0.000000 0.000000 0.500000 Se\n",
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{
"id": "mp-1246190",
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"structure_string": "Ba6 W4 N8\n1.0\n7.720599 -0.825512 -0.031827\n-6.665845 8.518146 0.000000\n-0.087813 -0.068718 6.146372\nBa W N\n6 4 8\ndirect\n0.194170 0.938378 0.006093 Ba\n0.805830 0.744209 0.493907 Ba\n0.805830 0.061622 0.993907 Ba\n0.194170 0.255791 0.506093 Ba\n0.000000 0.554834 0.750000 Ba\n0.000000 0.445166 0.250000 Ba\n0.488172 0.128187 0.517102 W\n0.511828 0.640015 0.982898 W\n0.511828 0.871813 0.482898 W\n0.488172 0.359985 0.017102 W\n0.268640 0.874259 0.586609 N\n0.731360 0.605619 0.913391 N\n0.731360 0.125741 0.413391 N\n0.268640 0.394381 0.086609 N\n0.480891 0.235234 0.775484 N\n0.519109 0.754343 0.724516 N\n0.519109 0.764766 0.224516 N\n0.480891 0.245657 0.275484 N\n",
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{
"id": "mp-1100426",
"created_at": "2022-09-04T14:42:54.912716Z",
"structure_string": "Sr1 Li1 Sb1\n1.0\n0.000000 3.752120 3.752120\n3.752120 0.000000 3.752120\n3.752120 3.752120 0.000000\nSr Li Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sb\n",
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"spacegroup": 216
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{
"id": "mp-3795",
"created_at": "2022-09-04T14:42:55.981749Z",
"structure_string": "Na4 Zn4 F12\n1.0\n5.490131 0.000000 0.000000\n0.000000 5.683950 0.000000\n0.000000 0.000000 7.891401\nNa Zn F\n4 4 12\ndirect\n0.016022 0.943084 0.750000 Na\n0.516022 0.556916 0.250000 Na\n0.483978 0.443084 0.750000 Na\n0.983978 0.056916 0.250000 Na\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.697100 0.299259 0.443386 F\n0.197100 0.200741 0.556614 F\n0.802900 0.799259 0.056614 F\n0.302900 0.700741 0.943386 F\n0.302900 0.700741 0.556614 F\n0.802900 0.799259 0.443386 F\n0.197100 0.200741 0.943386 F\n0.697100 0.299259 0.056614 F\n0.107902 0.460182 0.250000 F\n0.607902 0.039818 0.750000 F\n0.392098 0.960182 0.250000 F\n0.892098 0.539818 0.750000 F\n",
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"elements": [
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"chemical_system": "F-Na-Zn",
"density": 3.9216464845572925,
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"volume": 246.25614055664704,
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"formula_full": "Na4 Zn4 F12",
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{
"id": "mp-1179440",
"created_at": "2022-09-04T14:42:55.498383Z",
"structure_string": "Zn10 B6 Ir14\n1.0\n2.863658 0.000000 0.000000\n0.000000 10.955487 0.000000\n0.000000 0.000000 12.441905\nZn B Ir\n10 6 14\ndirect\n0.500000 0.750000 0.063019 Zn\n0.500000 0.250000 0.936981 Zn\n0.500000 0.450203 0.846165 Zn\n0.500000 0.549797 0.153835 Zn\n0.500000 0.950203 0.153835 Zn\n0.500000 0.049797 0.846165 Zn\n0.500000 0.381843 0.642849 Zn\n0.500000 0.618157 0.357151 Zn\n0.500000 0.881843 0.357151 Zn\n0.500000 0.118157 0.642849 Zn\n0.500000 0.750000 0.848725 B\n0.500000 0.250000 0.151275 B\n0.500000 0.875950 0.590991 B\n0.500000 0.124050 0.409009 B\n0.500000 0.375950 0.409009 B\n0.500000 0.624050 0.590991 B\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.750000 0.230985 Ir\n0.000000 0.250000 0.769015 Ir\n0.000000 0.750000 0.514498 Ir\n0.000000 0.250000 0.485502 Ir\n0.000000 0.878809 0.934886 Ir\n0.000000 0.121191 0.065114 Ir\n0.000000 0.378809 0.065114 Ir\n0.000000 0.621191 0.934886 Ir\n0.000000 0.888856 0.717538 Ir\n0.000000 0.111144 0.282462 Ir\n0.000000 0.388856 0.282462 Ir\n0.000000 0.611144 0.717538 Ir\n",
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"formula_full": "Zn10 B6 Ir14",
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{
"id": "mp-1207094",
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"structure_string": "Mg1 Cu1 Pb1\n1.0\n0.000000 3.200665 3.200665\n3.200665 0.000000 3.200665\n3.200665 3.200665 0.000000\nMg Cu Pb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Pb\n",
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{
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"structure_string": "Nd4 Cu2 Te8\n1.0\n8.388435 0.000000 0.000000\n0.000000 6.526442 0.000000\n0.000000 0.017395 7.684419\nNd Cu Te\n4 2 8\ndirect\n0.054863 0.499834 0.226429 Nd\n0.941994 0.005448 0.763504 Nd\n0.441994 0.994552 0.236496 Nd\n0.554863 0.500166 0.773571 Nd\n0.202666 0.684189 0.587358 Cu\n0.702666 0.315811 0.412642 Cu\n0.412741 0.514502 0.382406 Te\n0.591346 0.019532 0.616075 Te\n0.091346 0.980468 0.383925 Te\n0.912741 0.485498 0.617594 Te\n0.249101 0.749147 0.917870 Te\n0.749101 0.250853 0.082130 Te\n0.749290 0.753123 0.073003 Te\n0.249290 0.246877 0.926997 Te\n",
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{
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"formula_full": "K1 La1 Y1 Bi1 O6",
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{
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"structure_string": "Na4 Be4 O8\n1.0\n6.983985 2.962720 0.000000\n-6.983985 2.962720 0.000000\n0.000000 2.221948 3.791163\nNa Be O\n4 4 8\ndirect\n0.569188 0.430812 0.250000 Na\n0.308731 0.691269 0.250000 Na\n0.691269 0.308731 0.750000 Na\n0.430812 0.569188 0.750000 Na\n0.014219 0.985781 0.250000 Be\n0.854624 0.145376 0.250000 Be\n0.145376 0.854624 0.750000 Be\n0.985781 0.014219 0.750000 Be\n0.578626 0.996473 0.579330 O\n0.227802 0.095674 0.865658 O\n0.996473 0.578626 0.079330 O\n0.095674 0.227802 0.365658 O\n0.904326 0.772198 0.634342 O\n0.003527 0.421374 0.920670 O\n0.772198 0.904326 0.134342 O\n0.421374 0.003527 0.420670 O\n",
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{
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"formula_anonymous": "A3B4",
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"energy_per_atom": -3.164092478571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.7232947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.951000Z",
"spacegroup": 1
}
]
}