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{
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{
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{
"id": "mp-1023362",
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"structure_string": "Ba1 Mg6 Al1\n1.0\n3.120676 -7.100575 0.000000\n3.120676 7.100575 0.000000\n0.000000 0.000000 4.978472\nBa Mg Al\n1 6 1\ndirect\n0.294816 0.705184 0.500000 Ba\n0.324448 0.196880 0.500000 Mg\n0.803120 0.675552 0.500000 Mg\n0.175773 0.318477 0.000000 Mg\n0.681523 0.824227 0.000000 Mg\n0.705569 0.294431 0.000000 Mg\n0.123729 0.876271 0.000000 Mg\n0.891029 0.108971 0.500000 Al\n",
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{
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"structure_string": "Ba2 Mg12 Al2\n1.0\n5.106546 0.000000 0.000000\n0.000000 7.092492 0.000000\n0.000000 0.000000 11.955238\nBa Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.168588 Ba\n0.500000 0.000000 0.668588 Ba\n0.000000 0.217068 0.072350 Mg\n0.000000 0.782932 0.072350 Mg\n0.000000 0.500000 0.833928 Mg\n0.500000 0.234041 0.918873 Mg\n0.500000 0.765959 0.918873 Mg\n0.500000 0.500000 0.662483 Mg\n0.000000 0.717068 0.572350 Mg\n0.000000 0.282932 0.572350 Mg\n0.000000 0.000000 0.333928 Mg\n0.500000 0.734041 0.418873 Mg\n0.500000 0.265959 0.418873 Mg\n0.500000 0.000000 0.162483 Mg\n0.000000 0.500000 0.352555 Al\n0.000000 0.000000 0.852555 Al\n",
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{
"id": "mp-1028249",
"created_at": "2022-09-04T14:47:23.759512Z",
"structure_string": "Ba1 Mg14 Al1\n1.0\n6.562103 0.000000 0.000000\n-3.281051 5.682947 -0.000000\n0.000000 0.000000 10.621750\nBa Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.161015 0.830507 0.125000 Mg\n0.179624 0.839811 0.625000 Mg\n0.669493 0.338985 0.125000 Mg\n0.660189 0.320376 0.625000 Mg\n0.669493 0.830507 0.125000 Mg\n0.660189 0.839811 0.625000 Mg\n0.336518 0.163482 0.358235 Mg\n0.336518 0.163482 0.891765 Mg\n0.336518 0.673038 0.358235 Mg\n0.336518 0.673038 0.891765 Mg\n0.826962 0.163482 0.358235 Mg\n0.826962 0.163482 0.891765 Mg\n0.833333 0.666667 0.381455 Mg\n0.833333 0.666667 0.868545 Mg\n0.166667 0.333333 0.125000 Al\n",
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{
"id": "mp-1192634",
"created_at": "2022-09-04T14:44:18.560894Z",
"structure_string": "Ba4 Lu8 Te16\n1.0\n4.430246 0.000000 0.000000\n0.000000 13.732437 0.000000\n0.000000 0.000000 16.081717\nBa Lu Te\n4 8 16\ndirect\n0.250000 0.238691 0.330093 Ba\n0.250000 0.738691 0.169907 Ba\n0.750000 0.761309 0.669907 Ba\n0.750000 0.261309 0.830093 Ba\n0.250000 0.081010 0.596418 Lu\n0.250000 0.581010 0.903582 Lu\n0.750000 0.918990 0.403582 Lu\n0.750000 0.418990 0.096418 Lu\n0.250000 0.557934 0.390240 Lu\n0.250000 0.057934 0.109760 Lu\n0.750000 0.442066 0.609760 Lu\n0.750000 0.942066 0.890240 Lu\n0.250000 0.089574 0.924895 Te\n0.250000 0.589574 0.575105 Te\n0.750000 0.910426 0.075105 Te\n0.750000 0.410426 0.424895 Te\n0.250000 0.295793 0.657375 Te\n0.250000 0.795793 0.842625 Te\n0.750000 0.704207 0.342625 Te\n0.750000 0.204207 0.157375 Te\n0.250000 0.375118 0.972277 Te\n0.250000 0.875118 0.527723 Te\n0.750000 0.624882 0.027723 Te\n0.750000 0.124882 0.472277 Te\n0.250000 0.472088 0.215710 Te\n0.250000 0.972088 0.284290 Te\n0.750000 0.527912 0.784290 Te\n0.750000 0.027912 0.715710 Te\n",
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{
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"formula_full": "Ba4 Lu8 O16",
"formula_reduced": "BaLu2O4",
"formula_anonymous": "AB2C4",
"energy": -228.19825007,
"energy_per_atom": -8.1499375025,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 3.0171,
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"total_magnetization": 0.0133515,
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"updated_at": "2021-11-28T01:35:32.128000Z",
"spacegroup": 62
},
{
"id": "mp-1178543",
"created_at": "2022-09-04T14:41:56.142668Z",
"structure_string": "Ba8 Lu12 O26\n1.0\n-2.993192 6.089890 10.561435\n2.993192 -6.089890 10.561435\n2.993192 6.089890 -10.561435\nBa Lu O\n8 12 26\ndirect\n0.291120 0.158235 0.129802 Ba\n0.457194 0.333863 0.119369 Ba\n0.214494 0.833863 0.376670 Ba\n0.028433 0.658235 0.367115 Ba\n0.971567 0.338682 0.629802 Ba\n0.785506 0.162176 0.619369 Ba\n0.542806 0.662176 0.876670 Ba\n0.708880 0.838682 0.867115 Ba\n0.837447 0.394004 0.303598 Lu\n0.371875 0.748023 0.625135 Lu\n0.558515 0.935728 0.590493 Lu\n0.345235 0.435728 0.877213 Lu\n0.122888 0.248023 0.876148 Lu\n0.909594 0.966151 0.803598 Lu\n0.090406 0.894004 0.056557 Lu\n0.877112 0.753260 0.125135 Lu\n0.654765 0.531978 0.090493 Lu\n0.441485 0.031978 0.377213 Lu\n0.628125 0.253260 0.376148 Lu\n0.162553 0.466151 0.556557 Lu\n0.000000 0.697937 0.697937 O\n0.000000 0.197937 0.197937 O\n0.740946 0.355812 0.362691 O\n0.745336 0.092116 0.897195 O\n0.504934 0.504850 0.497576 O\n0.476684 0.877873 0.645715 O\n0.519546 0.580806 0.196922 O\n0.245428 0.492847 0.249650 O\n0.243198 0.992847 0.747420 O\n0.383884 0.080806 0.561260 O\n0.006879 0.121745 0.862691 O\n0.232159 0.377873 0.901190 O\n0.805079 0.651859 0.397195 O\n0.007274 0.004850 0.499916 O\n0.992726 0.492642 0.997576 O\n0.194921 0.592116 0.846780 O\n0.767841 0.669031 0.145715 O\n0.993121 0.855812 0.114866 O\n0.616116 0.177376 0.696922 O\n0.756802 0.504222 0.749650 O\n0.754572 0.004222 0.247420 O\n0.480454 0.677376 0.061260 O\n0.523316 0.169031 0.401190 O\n0.495066 0.992642 0.999916 O\n0.254664 0.151859 0.346780 O\n0.259054 0.621745 0.614866 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Lu",
"O"
],
"chemical_system": "Ba-Lu-O",
"density": 7.793541672190703,
"density_atomic": 0.05973527754306219,
"volume": 770.0642215454569,
"volume_molar": 10.081380731275145,
"formula_full": "Ba8 Lu12 O26",
"formula_reduced": "Ba4Lu6O13",
"formula_anonymous": "A4B6C13",
"energy": -365.40476733,
"energy_per_atom": -7.943581898478262,
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"updated_at": "2021-11-28T01:35:34.144000Z",
"spacegroup": 45
}
]
}