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{
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{
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"structure_string": "Zr4 Ti4 O16\n1.0\n4.940857 -0.046041 -0.025044\n-0.062264 5.412388 -0.212554\n-0.365520 -0.441439 10.046221\nZr Ti O\n4 4 16\ndirect\n0.039002 0.727813 0.892200 Zr\n0.966866 0.287494 0.111363 Zr\n0.019360 0.710304 0.391492 Zr\n0.454893 0.212479 0.395796 Zr\n-0.004308 0.299784 0.627945 Ti\n0.493222 0.188291 0.870006 Ti\n0.512106 0.827041 0.133183 Ti\n0.539368 0.786895 0.624991 Ti\n0.805219 0.395487 0.471762 O\n0.760042 0.628560 0.210310 O\n0.684550 0.131553 0.224950 O\n0.728443 0.122249 0.710481 O\n0.742935 0.943326 0.985005 O\n0.675442 0.886665 0.463960 O\n0.255674 0.072246 0.006990 O\n0.233217 0.376462 0.786843 O\n0.252469 0.908307 0.269469 O\n0.329327 0.874318 0.775406 O\n0.758845 0.421999 0.947296 O\n0.196961 0.403632 0.283011 O\n0.292072 0.538260 0.536070 O\n0.249342 0.588628 0.044778 O\n0.195756 0.040357 0.530828 O\n0.819212 0.627850 0.705875 O\n",
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{
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"structure_string": "H12 C20 S4 O2\n1.0\n4.617675 -0.059931 -0.211900\n-0.732955 7.979484 -2.631492\n0.041930 -0.056705 10.899187\nH C S O\n12 20 4 2\ndirect\n0.647040 0.872927 0.838568 H\n0.907156 0.013152 0.319453 H\n0.948185 0.092561 0.595130 H\n0.448186 0.092561 0.095131 H\n0.740187 0.571689 0.843069 H\n0.240187 0.571689 0.343069 H\n0.407157 0.013151 0.819453 H\n0.837837 0.343751 0.219411 H\n0.117411 0.828206 0.973410 H\n0.617410 0.828206 0.473410 H\n0.147041 0.872927 0.338568 H\n0.337837 0.343750 0.719411 H\n0.834913 0.071780 0.782074 C\n0.341413 0.440016 0.017900 C\n0.841412 0.440016 0.517900 C\n0.084341 0.941741 0.272139 C\n0.584340 0.941741 0.772139 C\n0.199924 0.314446 0.901175 C\n0.699924 0.314446 0.401175 C\n0.941912 0.810884 0.151904 C\n0.441912 0.810883 0.651905 C\n0.334914 0.071781 0.282074 C\n0.696780 0.276047 0.267749 C\n0.080523 0.569060 0.528618 C\n0.196780 0.276047 0.767749 C\n0.960443 0.765923 0.019201 C\n0.460443 0.765922 0.519201 C\n0.986848 0.138162 0.700190 C\n0.486847 0.138162 0.200190 C\n0.754948 0.627220 0.948329 C\n0.254949 0.627220 0.448329 C\n0.580522 0.569060 0.028617 C\n0.174592 0.683257 0.690177 S\n0.674591 0.683257 0.190177 S\n0.448234 0.178124 0.442465 S\n0.948234 0.178124 0.942465 S\n0.745287 0.435345 0.623787 O\n0.245287 0.435345 0.123787 O\n",
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{
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"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.036491 -0.017115 0.011216\n-2.481048 -4.525033 -0.014256\n-1.936933 0.041881 -9.735011\nLi Nb Fe O\n5 2 5 12\ndirect\n0.684148 0.855872 0.492311 Li\n0.813625 0.137046 0.011345 Li\n0.157268 0.845568 0.001959 Li\n0.303322 0.121366 0.493687 Li\n0.933902 0.845351 0.252858 Li\n0.267368 0.501032 0.247751 Nb\n0.742296 0.465304 0.745765 Nb\n0.446800 0.879782 0.749843 Fe\n0.004749 0.503671 0.492523 Fe\n0.587467 0.184396 0.247333 Fe\n0.049427 0.173737 0.752332 Fe\n0.494057 0.493171 0.025013 Fe\n0.031542 0.803688 0.622848 O\n0.180973 0.148684 0.128501 O\n0.984003 0.195023 0.378314 O\n0.360061 0.493896 0.626406 O\n0.126546 0.503808 0.878399 O\n0.541380 0.840165 0.132088 O\n0.286114 0.811734 0.374980 O\n0.705439 0.179733 0.599184 O\n0.468357 0.181970 0.879175 O\n0.891210 0.504529 0.127991 O\n0.650132 0.513838 0.374341 O\n0.789818 0.816642 0.865051 O\n",
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"structure_string": "Mo2 H4 O8\n1.0\n3.746579 0.071035 -0.361701\n1.719003 5.670622 -0.345795\n0.711786 2.251872 6.887882\nMo H O\n2 4 8\ndirect\n0.231165 0.120939 0.767368 Mo\n0.853876 0.906024 0.211467 Mo\n0.680472 0.621365 0.812399 H\n0.788697 0.480226 0.167555 H\n0.251521 0.623713 0.811914 H\n0.353418 0.351581 0.174461 H\n0.194293 0.206518 0.526538 O\n0.897050 0.812080 0.451731 O\n0.300735 0.943901 0.135036 O\n0.760718 0.045170 0.835619 O\n0.077287 0.403700 0.822700 O\n0.935530 0.598644 0.160989 O\n0.414923 0.728809 0.808960 O\n0.621683 0.257290 0.170824 O\n",
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{
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"structure_string": "H4 C6 S2 O1\n1.0\n3.833785 0.042449 0.355110\n1.059516 5.466573 1.187111\n0.041675 -0.031234 7.174885\nH C S O\n4 6 2 1\ndirect\n0.560442 0.293757 0.763989 H\n0.582747 0.708227 0.254792 H\n0.742202 0.665532 0.613139 H\n0.844109 -0.003967 0.804002 H\n0.497305 0.849720 0.340198 C\n0.580736 0.827087 0.530585 C\n0.460790 0.041325 0.600844 C\n0.309853 0.082429 0.265388 C\n0.571597 0.097136 0.777282 C\n0.239306 0.184445 0.068256 C\n0.232891 0.270301 0.433435 S\n0.050216 0.472948 0.988520 S\n0.366176 0.015950 0.954668 O\n",
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"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.938995 -0.007109 0.121013\n-0.938429 5.873752 0.067490\n-0.944285 -1.151017 5.582710\nLi Fe O F\n1 6 7 5\ndirect\n0.997713 0.993332 -0.001261 Li\n0.342196 0.600890 0.145278 Fe\n0.867199 0.663782 0.382078 Fe\n0.605941 0.143100 0.332490 Fe\n0.406071 0.864913 0.661531 Fe\n0.144998 0.343104 0.606284 Fe\n0.666106 0.421849 0.861000 Fe\n0.419810 0.605012 0.818394 O\n0.415377 0.185206 0.597073 O\n0.818213 0.434558 0.597859 O\n0.606643 0.811211 0.412792 O\n0.553076 0.376467 0.155481 O\n0.872710 0.663561 0.072814 O\n0.170167 0.584509 0.401932 O\n0.689056 0.045175 0.894183 F\n0.307897 0.938200 0.119817 F\n0.948925 0.118414 0.320634 F\n0.060785 0.892553 0.682152 F\n0.107117 0.314156 0.939465 F\n",
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"structure_string": "Cd1 H6 C5 O4\n1.0\n4.686276 0.016206 -0.219024\n-1.301730 5.228877 -1.039271\n-0.046054 0.191491 6.127223\nCd H C O\n1 6 5 4\ndirect\n0.310235 0.736038 0.794859 Cd\n0.566733 -0.002472 0.316638 H\n0.684641 0.244077 0.542972 H\n0.167767 0.162018 0.259339 H\n0.004949 0.236690 0.928495 H\n0.085299 0.451855 0.365273 H\n0.652743 0.102020 0.005468 H\n0.882747 0.930938 0.543139 C\n0.764418 0.111646 0.420107 C\n0.986495 0.255967 0.280971 C\n0.845885 0.262578 0.049466 C\n0.751695 0.502518 0.019270 C\n0.713103 0.730543 0.583289 O\n0.159918 0.992296 0.605079 O\n0.941003 0.711673 0.036493 O\n0.475699 0.475419 0.968584 O\n",
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"structure_string": "H10 C14 S1\n1.0\n3.788712 -0.026151 0.643171\n1.001640 5.689407 0.199728\n0.086976 -0.038921 10.924244\nH C S\n10 14 1\ndirect\n0.150786 0.873011 0.259186 H\n0.059515 0.919231 0.679745 H\n0.534464 0.828464 0.089101 H\n0.163219 0.705575 0.068847 H\n0.412352 0.313171 0.900678 H\n0.237674 0.190305 0.545911 H\n0.530801 0.141218 0.326514 H\n0.658304 0.267952 0.677719 H\n0.822631 0.960772 0.903449 H\n0.871365 0.921097 0.476958 H\n0.781998 0.808967 0.854168 C\n0.018215 0.749541 0.444764 C\n0.910842 0.787929 0.726906 C\n0.177548 0.721079 0.320540 C\n0.035955 0.560523 0.528875 C\n0.609093 0.636480 0.919540 C\n0.700266 0.418691 0.727196 C\n0.371981 0.501855 0.275438 C\n0.563972 0.442828 0.853404 C\n0.218930 0.340036 0.482712 C\n0.554879 0.469773 0.145699 C\n0.385686 0.312022 0.360019 C\n0.458730 0.668143 0.056168 C\n0.877412 0.590481 0.661425 C\n0.856176 0.235039 0.100751 S\n",
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{
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"formula_anonymous": "A2B2C7",
"energy_above_hull": 4.0008313181818185,
"spacegroup": 1
}
]
}