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{
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"structure_string": "Li16 V2 O10 F2\n1.0\n5.571655 0.000000 0.000000\n-2.785827 4.825195 0.000000\n-0.000000 -0.000000 10.760505\nLi V O F\n16 2 10 2\ndirect\n0.976027 0.682685 0.771452 Li\n0.706660 0.023973 0.771452 Li\n0.666667 0.333333 0.429995 Li\n0.666667 0.333333 0.915608 Li\n0.383952 0.016835 0.621735 Li\n0.682686 0.706658 0.271452 Li\n0.293340 0.976026 0.271452 Li\n0.632884 0.616048 0.621735 Li\n0.616048 0.983164 0.121735 Li\n0.317314 0.293341 0.771452 Li\n0.333333 0.666666 0.929995 Li\n0.333333 0.666666 0.415608 Li\n0.023973 0.317314 0.271452 Li\n0.983166 0.367115 0.621735 Li\n0.016834 0.632884 0.121735 Li\n0.367116 0.383951 0.121735 Li\n0.000000 0.000000 0.985493 V\n0.000000 0.000000 0.485493 V\n0.671282 0.998620 0.947808 O\n0.666667 0.333333 0.710882 O\n0.672661 0.671281 0.447809 O\n0.328718 0.001379 0.447809 O\n0.327339 0.328718 0.947808 O\n0.998621 0.327338 0.447809 O\n0.000000 0.000000 0.675156 O\n0.333333 0.666666 0.210882 O\n0.001379 0.672661 0.947808 O\n0.000000 0.000000 0.175157 O\n0.333333 0.666666 0.705516 F\n0.666667 0.333333 0.205516 F\n",
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"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.360056 0.000000 0.000000\n0.000000 7.360056 0.000000\n0.000000 0.000000 4.645735\nYb Be Si O\n4 4 2 14\ndirect\n0.164840 0.335160 0.490244 Yb\n0.835160 0.664841 0.490244 Yb\n0.664841 0.164840 0.509757 Yb\n0.335160 0.835160 0.509757 Yb\n0.645434 0.854567 0.940799 Be\n0.354567 0.145434 0.940799 Be\n0.145434 0.645434 0.059202 Be\n0.854567 0.354567 0.059202 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 -0.000000 Si\n0.581512 0.663137 0.795383 O\n0.836864 0.918489 0.795383 O\n0.418489 0.336864 0.795383 O\n0.163137 0.081512 0.795383 O\n0.918489 0.163137 0.204618 O\n0.081512 0.836864 0.204618 O\n0.500000 0.000000 0.855244 O\n0.122324 0.622325 0.714940 O\n0.377676 0.122324 0.285061 O\n0.622325 0.877676 0.285061 O\n0.336864 0.581512 0.204618 O\n-0.000000 0.500000 0.144757 O\n0.877676 0.377676 0.714940 O\n0.663137 0.418489 0.204618 O\n",
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{
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"structure_string": "Cr3 Fe3 Si1 As2\n1.0\n6.013255 -0.000000 0.000000\n-3.006627 5.207633 -0.000000\n0.000000 -0.000000 3.636886\nCr Fe Si As\n3 3 1 2\ndirect\n0.411389 0.411388 0.500001 Cr\n0.588612 0.000000 0.500001 Cr\n-0.000000 0.588611 0.500001 Cr\n0.758246 0.758246 0.000000 Fe\n0.241754 0.000000 0.000000 Fe\n-0.000000 0.241754 0.000000 Fe\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
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"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.895227 -0.001046 0.000000\n-2.336056 4.301871 0.000000\n0.000000 0.000000 9.763040\nLi Co Ni O\n4 2 4 12\ndirect\n0.143753 0.642398 0.249046 Li\n0.357601 0.856246 0.750954 Li\n0.643754 0.142397 0.250954 Li\n0.857602 0.356245 0.749046 Li\n0.997785 0.002214 0.000000 Co\n0.497784 0.502214 0.500000 Co\n0.334764 0.665235 0.000000 Ni\n0.834765 0.165234 0.500000 Ni\n0.162919 0.837080 0.500000 Ni\n0.662919 0.337080 0.000000 Ni\n0.330446 -0.003991 0.102356 O\n0.003990 0.669554 0.897644 O\n0.683150 0.024040 0.892352 O\n0.475959 0.816849 0.392352 O\n0.183149 0.524040 0.607648 O\n0.170215 0.173808 0.401559 O\n0.975959 0.316849 0.107648 O\n0.670214 0.673808 0.098441 O\n0.326191 0.329785 0.901559 O\n0.503991 0.169553 0.602356 O\n0.826191 0.829784 0.598441 O\n0.830446 0.496008 0.397644 O\n",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
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"structure_string": "Zr1 H8 C6 O4\n1.0\n3.767007 0.061002 0.175351\n1.156448 4.439529 0.908850\n0.161270 0.004204 9.427699\nZr H C O\n1 8 6 4\ndirect\n0.033729 0.842658 0.303946 Zr\n0.790189 0.205352 0.922241 H\n0.326082 0.308947 0.875946 H\n0.818955 0.736437 0.858392 H\n0.336805 0.869238 0.858361 H\n0.066994 0.333493 0.671624 H\n0.665400 0.227555 0.649135 H\n0.272421 0.726929 0.634086 H\n0.636898 0.893336 0.606104 H\n0.535532 0.387695 0.922426 C\n0.566417 0.687866 0.829532 C\n0.557231 0.694423 0.666165 C\n0.877637 0.448948 0.454185 C\n0.799168 0.412144 0.616706 C\n0.412848 0.389299 0.078103 C\n0.191016 0.626259 0.111149 O\n0.962148 0.167515 0.413250 O\n0.585787 0.655264 0.366528 O\n0.516141 0.139220 0.168993 O\n",
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"O"
],
"chemical_system": "C-H-O-Zr",
"density": 2.491259807595455,
"density_atomic": 0.12111852606535864,
"volume": 156.8711296052853,
"volume_molar": 4.972105387701217,
"formula_full": "Zr1 H8 C6 O4",
"formula_reduced": "ZrH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.656144657894736,
"spacegroup": 1
}
]
}