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{
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{
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{
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"structure_string": "Cr2 B8\n1.0\n2.857851 0.000000 0.000000\n0.000000 4.740653 -0.000000\n0.000000 -0.000000 5.466544\nCr B\n2 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.165246 0.366524 B\n0.000000 0.834754 0.633476 B\n0.500000 0.334754 0.866523 B\n0.500000 0.665246 0.133476 B\n0.000000 0.223239 0.678863 B\n0.000000 0.776761 0.321137 B\n0.500000 0.276761 0.178863 B\n0.500000 0.723238 0.821136 B\n",
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{
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{
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"structure_string": "Cr2 H2\n1.0\n1.373859 -2.379595 -0.000000\n1.373859 2.379595 -0.000000\n0.000000 0.000000 4.534850\nCr H\n2 2\ndirect\n0.666668 0.333333 0.497285 Cr\n0.333333 0.666668 0.997285 Cr\n0.666668 0.333333 0.127715 H\n0.333333 0.666668 0.627715 H\n",
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"structure_string": "Al4 H12 O12\n1.0\n-4.196501 2.715938 4.463244\n4.729913 -2.043882 5.073098\n4.093071 2.126203 -5.712395\nAl H O\n4 12 12\ndirect\n0.458738 0.833258 0.286790 Al\n0.544411 0.154964 0.704724 Al\n0.959854 0.662412 0.617656 Al\n0.037083 0.329349 0.376376 Al\n0.829939 0.599230 0.850798 H\n0.164641 0.383494 0.139677 H\n0.503576 0.932098 0.014917 H\n0.683942 0.834873 0.736785 H\n0.309174 0.147009 0.240577 H\n0.404595 0.181480 0.949197 H\n0.176557 0.694878 0.452958 H\n0.361775 0.482954 0.048143 H\n0.624237 0.511689 0.937008 H\n0.940818 0.941529 0.200001 H\n0.978363 0.964972 0.528367 H\n0.819547 0.290492 0.539793 H\n0.579752 0.169299 0.992719 O\n0.417913 0.802995 0.996149 O\n0.495214 0.869906 0.581652 O\n0.500279 0.117584 0.403933 O\n0.992554 0.397107 0.609658 O\n0.507612 0.423507 0.729757 O\n0.479913 0.558819 0.258443 O\n0.081526 0.068553 0.392628 O\n0.922209 0.920800 0.606694 O\n0.008471 0.271519 0.082588 O\n0.000096 0.589991 0.380041 O\n0.980887 0.716998 0.909503 O\n",
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"structure_string": "Fe4 H4 O8\n1.0\n8.480475 0.000000 0.000000\n0.000000 2.894893 -0.000000\n0.000000 -0.000000 4.847957\nFe H O\n4 4 8\ndirect\n0.645880 0.250000 0.890474 Fe\n0.145880 0.250000 -0.390473 Fe\n0.354120 0.749999 0.109527 Fe\n0.854119 0.749999 0.390473 Fe\n0.576128 0.250000 0.374979 H\n0.076128 0.250000 0.125021 H\n0.423872 0.749999 0.625022 H\n-0.076128 0.749999 0.874979 H\n0.242499 0.250000 -0.043906 O\n0.742498 0.250000 0.543906 O\n0.757501 0.749999 0.043906 O\n0.257501 0.749999 0.456095 O\n0.500781 0.250000 0.213429 O\n0.000782 0.250000 0.286572 O\n0.499218 0.749999 0.786572 O\n-0.000782 0.749999 -0.286572 O\n",
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"density_atomic": 0.13443381681943772,
"volume": 119.0176726254087,
"volume_molar": 4.479632359236311,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.400618125,
"spacegroup": 62
}
]
}