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{
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{
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"structure_string": "Y4 Mn6 O18\n1.0\n3.029023 -5.246421 0.000000\n3.029023 5.246421 0.000000\n0.000000 0.000000 11.988003\nY Mn O\n4 6 18\ndirect\n0.666667 0.333333 0.229481 Y\n0.333333 0.666667 0.729481 Y\n0.000000 0.000000 0.775744 Y\n0.000000 0.000000 0.275745 Y\n0.669541 0.005475 0.502701 Mn\n0.664066 0.669541 0.002701 Mn\n0.005475 0.335934 0.002701 Mn\n0.994525 0.664066 0.502701 Mn\n0.335934 0.330459 0.502701 Mn\n0.330459 0.994525 0.002701 Mn\n0.666667 0.333333 0.014700 O\n0.333333 0.666667 0.514700 O\n0.666667 0.333333 0.521654 O\n0.333333 0.666667 0.021654 O\n0.000000 0.000000 0.977229 O\n0.000000 0.000000 0.477229 O\n0.331975 0.959931 0.849348 O\n0.372044 0.331975 0.349348 O\n0.959931 0.627956 0.349348 O\n0.040069 0.372044 0.849348 O\n0.627956 0.668025 0.849348 O\n0.668025 0.040069 0.349348 O\n0.299618 0.020902 0.155667 O\n0.278715 0.299618 0.655667 O\n0.020902 0.721285 0.655667 O\n0.979098 0.278715 0.155667 O\n0.721285 0.700382 0.155667 O\n0.700382 0.979098 0.655667 O\n",
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{
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{
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"formula_full": "Sr2 Cu2 O2 F4",
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{
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"structure_string": "Cr1 H4 C4 N1 O10\n1.0\n3.736243 3.441251 0.000000\n-3.736243 3.441251 0.000000\n0.000000 0.318698 10.320538\nCr H C N O\n1 4 4 1 10\ndirect\n0.500000 0.500000 0.500000 Cr\n0.951684 0.732512 0.399030 H\n0.732512 0.951684 0.399030 H\n0.048316 0.267488 0.600970 H\n0.267488 0.048316 0.600970 H\n0.738587 0.523534 0.745373 C\n0.523534 0.738587 0.745373 C\n0.261413 0.476466 0.254627 C\n0.476466 0.261413 0.254627 C\n0.000000 0.000000 0.000000 N\n0.744520 0.394503 0.636143 O\n0.394503 0.744520 0.636143 O\n0.255480 0.605497 0.363857 O\n0.605497 0.255480 0.363857 O\n0.879136 0.498780 0.837921 O\n0.498780 0.879136 0.837921 O\n0.120864 0.501220 0.162079 O\n0.501220 0.120864 0.162079 O\n0.784939 0.784939 0.439916 O\n0.215061 0.215061 0.560084 O\n",
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"structure_string": "Pr1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.037366 -4.037366\n4.037366 -0.000000 -4.037366\n4.037366 -4.037366 0.000000\nPr Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n-0.000000 0.000000 0.000000 Fe\n0.753387 0.246613 0.246613 O\n0.246613 0.753387 0.753387 O\n0.753387 0.246613 0.753387 O\n0.246613 0.753387 0.246613 O\n0.753387 0.753387 0.246613 O\n0.246613 0.246613 0.753387 O\n",
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{
"id": "mp-1236147",
"created_at": "2022-09-04T14:43:38.670705Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.776574 0.000000 -1.572143\n0.000000 5.566503 0.000000\n0.050183 0.000000 8.100822\nK Li S O F\n2 1 2 4 2\ndirect\n0.224698 0.250000 0.336817 K\n0.811580 0.750000 0.742380 K\n0.615930 0.250000 0.076252 Li\n0.267664 0.250000 0.762020 S\n0.695320 0.750000 0.156742 S\n0.321744 0.477372 0.672226 O\n0.625196 0.971053 0.238105 O\n0.625196 0.528947 0.238105 O\n0.321744 0.022628 0.672226 O\n0.054272 0.750000 0.248384 F\n0.922767 0.250000 0.014150 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 1.933139867775645,
"density_atomic": 0.05096594037302651,
"volume": 215.8304137918291,
"volume_molar": 11.816010292213093,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -58.83323203,
"energy_per_atom": -5.348475639090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.16123203,
"band_gap": 0.8435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9988207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.379000Z",
"spacegroup": 6
}
]
}