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{
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{
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{
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{
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{
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"structure_string": "Sr4 Cr4 Ga2 O14\n1.0\n-2.647042 2.680655 12.372690\n2.647042 -2.680655 12.372690\n2.647042 2.680655 -12.372690\nSr Cr Ga O\n4 4 2 14\ndirect\n0.335805 0.840661 0.488144 Sr\n0.664195 0.152339 0.504856 Sr\n0.852517 0.340661 0.504856 Sr\n0.147483 0.652339 0.488144 Sr\n0.571028 0.569411 0.991839 Cr\n0.922428 0.920811 0.991839 Cr\n0.077572 0.069411 0.998383 Cr\n0.428972 0.420811 0.998383 Cr\n0.680102 0.794554 0.974656 Ga\n0.319898 0.294554 0.114452 Ga\n0.175795 0.169371 0.498965 O\n0.648219 0.154823 0.303042 O\n0.170407 0.669371 0.993576 O\n0.147674 0.160987 0.952706 O\n0.327084 0.323941 0.492845 O\n0.331096 0.823941 0.996857 O\n0.351781 0.654823 0.506605 O\n0.829593 0.823170 0.498965 O\n0.824205 0.323170 0.993576 O\n0.708281 0.660987 0.013313 O\n0.852326 0.805032 0.013313 O\n0.291719 0.305032 0.952706 O\n0.672916 0.165761 0.996857 O\n0.668904 0.665761 0.492845 O\n",
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{
"id": "mp-1223221",
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"structure_string": "K1 Sr1 Bi2 O5\n1.0\n-3.131288 -3.131288 0.000000\n-3.131288 3.131288 0.000000\n0.000000 0.000000 -7.874144\nK Sr Bi O\n1 1 2 5\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 Sr\n0.000000 0.000000 0.016498 Bi\n0.000000 0.000000 0.483502 Bi\n0.000000 0.500000 0.993629 O\n0.000000 0.500000 0.506371 O\n0.500000 0.000000 0.506371 O\n0.500000 0.000000 0.993629 O\n0.000000 0.000000 0.750000 O\n",
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{
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{
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{
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{
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"structure_string": "Sr6 Cr2 N6\n1.0\n3.914400 -6.779940 0.000000\n3.914400 6.779940 0.000000\n0.000000 0.000000 5.250894\nSr Cr N\n6 2 6\ndirect\n0.725376 0.083639 0.250000 Sr\n0.641736 0.725376 0.750000 Sr\n0.083639 0.358264 0.750000 Sr\n0.916361 0.641736 0.250000 Sr\n0.358264 0.274624 0.250000 Sr\n0.274624 0.916361 0.750000 Sr\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.685086 0.121983 0.750000 N\n0.563102 0.685086 0.250000 N\n0.121983 0.436898 0.250000 N\n0.878017 0.563102 0.750000 N\n0.436898 0.314914 0.750000 N\n0.314914 0.878017 0.250000 N\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.06607941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.410000Z",
"spacegroup": 176
},
{
"id": "mp-1188386",
"created_at": "2022-09-04T14:40:54.528648Z",
"structure_string": "Fe2 Hg2 O4 F10\n1.0\n3.883373 0.000000 0.000000\n0.000000 7.206740 0.000000\n0.000000 0.000000 9.520427\nFe Hg O F\n2 2 4 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.908603 0.212102 O\n0.000000 0.091397 0.787898 O\n0.000000 0.591397 0.712102 O\n0.000000 0.408603 0.287898 O\n0.500000 0.023188 0.295020 F\n0.500000 0.976812 0.704980 F\n0.500000 0.476812 0.795020 F\n0.500000 0.523188 0.204980 F\n0.500000 0.732096 0.486199 F\n0.500000 0.267904 0.513801 F\n0.500000 0.767904 0.986199 F\n0.500000 0.232096 0.013801 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"Hg",
"O",
"F"
],
"chemical_system": "F-Fe-Hg-O",
"density": 4.779209355258478,
"density_atomic": 0.06755665174600389,
"volume": 266.4430449820914,
"volume_molar": 8.914208452250923,
"formula_full": "Fe2 Hg2 O4 F10",
"formula_reduced": "FeHgO2F5",
"formula_anonymous": "ABC2D5",
"energy": -79.5107725,
"energy_per_atom": -4.417265138888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6307725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.603000Z",
"spacegroup": 55
}
]
}