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{
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"structure_string": "In4 Si4 O14\n1.0\n5.833274 0.000000 3.367843\n1.944424 5.499664 3.367843\n0.000000 0.000000 6.735685\nIn Si O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 -0.000000 In\n-0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.499999 0.500000 0.500000 Si\n0.499999 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 -0.000000 0.500000 Si\n0.571016 0.178983 0.178983 O\n0.178983 0.178983 0.571017 O\n0.571016 0.571016 0.178983 O\n0.428983 0.821016 0.821017 O\n0.125000 0.125000 0.125000 O\n0.571016 0.178983 0.571017 O\n0.178983 0.571016 0.178983 O\n0.428983 0.821016 0.428984 O\n0.428983 0.428983 0.821017 O\n0.821016 0.821016 0.428984 O\n0.821016 0.428983 0.821017 O\n0.178983 0.571016 0.571017 O\n0.874999 0.874999 0.875001 O\n0.821016 0.428983 0.428984 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.108443Z",
"structure_string": "Na4 Al2 Ni2 F14\n1.0\n6.136950 0.000000 3.495232\n2.123353 5.955706 3.407066\n-0.026827 -0.006266 7.182368\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Al\n-0.000001 0.500000 0.500001 Al\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.801564 0.951648 0.822834 F\n0.076046 0.677167 0.548353 F\n0.423952 0.951648 0.822835 F\n0.415522 0.307018 0.861937 F\n0.915522 0.361936 0.807019 F\n0.249999 0.874942 0.625059 F\n0.750000 0.125058 0.374942 F\n0.576047 0.048352 0.177166 F\n0.084477 0.638064 0.192982 F\n0.301565 0.322833 0.451648 F\n0.698434 0.677167 0.548353 F\n0.198435 0.048352 0.177167 F\n0.584477 0.692982 0.138064 F\n0.923953 0.322833 0.451648 F\n",
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{
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"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
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{
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"structure_string": "Ce4 Dy4 O14\n1.0\n3.061778 -0.000000 2.165005\n-0.152909 7.753625 13.206271\n-0.152909 0.000000 13.206271\nCe Dy O\n4 4 14\ndirect\n0.989492 0.000000 0.005253 Ce\n0.010508 0.500000 0.994746 Ce\n-0.000000 0.250000 0.500000 Ce\n-0.000000 0.750000 -0.000000 Ce\n0.961977 0.000000 0.519011 Dy\n-0.000000 0.250000 -0.000000 Dy\n0.038023 0.500000 0.480988 Dy\n-0.000000 0.750000 0.500000 Dy\n0.751034 0.292096 0.832387 O\n0.248966 0.792096 0.583421 O\n0.751034 0.707905 0.416578 O\n0.732001 0.000000 0.884000 O\n0.745617 0.500000 0.377191 O\n0.254300 0.760746 0.112103 O\n0.254383 0.000000 0.622808 O\n0.745700 0.260746 0.366404 O\n0.267999 0.500000 0.116000 O\n0.785031 0.500000 0.857484 O\n0.248966 0.207904 0.167613 O\n0.214970 0.000000 0.142515 O\n0.254300 0.239254 0.633595 O\n0.745699 0.739255 0.887895 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.376179 -0.283869 -0.242252\n-1.898842 4.311990 -0.444440\n-0.123655 -0.561932 9.880578\nZn H C O\n1 10 7 4\ndirect\n0.216083 0.448313 0.815803 Zn\n-0.174500 0.473614 0.386521 H\n0.424042 0.916453 0.202004 H\n0.987992 0.619149 0.166561 H\n0.078292 0.186086 0.369989 H\n0.341797 0.024575 0.427323 H\n0.708364 0.298393 0.959357 H\n0.259717 0.328844 0.128256 H\n0.721679 0.007917 0.561108 H\n0.471617 0.585717 0.557534 H\n0.565309 0.635825 0.325685 H\n-0.014632 0.784786 0.654783 C\n0.725191 0.776038 0.544827 C\n0.795910 0.694350 0.397709 C\n0.109505 0.966196 0.356415 C\n0.157572 0.878477 0.204568 C\n0.089659 0.069827 0.109246 C\n0.840913 0.949460 -0.000680 C\n0.620483 0.640415 0.950367 O\n0.958140 0.507513 0.667495 O\n0.219748 0.042337 0.729244 O\n0.814099 0.165643 0.918127 O\n",
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"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
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"structure_string": "Li4 V4 Sn2 O12\n1.0\n4.572360 0.000173 -2.564418\n0.001119 10.072924 0.000697\n0.023369 0.000128 5.242347\nLi V Sn O\n4 4 2 12\ndirect\n0.646334 0.750013 0.146143 Li\n0.853839 0.249988 0.353684 Li\n0.146139 0.750018 0.646350 Li\n0.353662 0.249984 0.853850 Li\n0.343126 -0.000001 0.656884 V\n0.156885 0.499998 0.843111 V\n0.843176 0.499997 0.156820 V\n0.656825 -0.000001 0.343183 V\n0.999971 0.000002 0.000025 Sn\n0.500025 0.500001 0.499965 Sn\n0.157998 0.391995 0.510650 O\n0.989352 0.891994 0.342116 O\n0.842051 0.608007 0.489287 O\n0.510708 0.391993 0.157946 O\n0.342065 0.891994 0.989409 O\n0.165706 0.606523 0.165631 O\n0.834361 0.393476 0.834285 O\n0.665744 0.893472 0.665807 O\n0.334206 0.106527 0.334269 O\n0.489345 0.608005 0.842000 O\n0.657889 0.108005 0.010655 O\n0.010598 0.108004 0.657940 O\n",
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"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.208672 0.000000 3.589653\n-4.142047 5.854628 0.000000\n0.006040 0.004273 7.153647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Lu\n0.249999 0.875000 0.375000 Lu\n0.749999 0.375000 0.375000 Lu\n0.749999 0.375000 0.875000 Bi\n0.749999 0.875000 0.375000 Ru\n0.249999 0.875000 0.875001 Ru\n0.249999 0.375000 0.875000 Ru\n0.749999 0.875000 0.875000 Ru\n0.423564 0.211782 0.781876 O\n-0.000554 0.788201 0.212352 O\n-0.000553 0.211245 0.212352 O\n0.576402 0.788201 0.212352 O\n0.493657 0.538217 0.968125 O\n0.493657 0.955440 0.968125 O\n0.923597 0.961799 0.537648 O\n0.500553 0.961799 0.537648 O\n0.500553 0.538754 0.537648 O\n0.006341 0.794559 0.781876 O\n0.013529 0.506764 0.479707 O\n0.486470 0.243235 0.270294 O\n0.076435 0.538217 0.968125 O\n0.006342 0.211782 0.781876 O\n",
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"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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"created_at": "2022-09-04T14:38:45.299786Z",
"updated_at": "2022-09-04T14:38:45.299803Z",
"structure_string": "Zr1 H10 C7 O4\n1.0\n3.931967 -0.104727 -0.174215\n-1.356759 4.311723 -0.671318\n0.133733 -0.164112 10.703408\nZr H C O\n1 10 7 4\ndirect\n0.883135 0.185390 0.248762 Zr\n0.197181 0.744071 0.652673 H\n0.527484 0.045580 0.516640 H\n0.276873 0.306928 0.536408 H\n0.746486 0.941669 0.778367 H\n0.793201 0.709523 0.569299 H\n0.374288 0.137063 0.870016 H\n0.477435 0.446934 0.783556 H\n0.876830 0.342502 0.961397 H\n0.084538 0.692011 0.901209 H\n0.826928 0.245698 0.690012 H\n0.082789 0.921945 0.379716 C\n0.252142 0.056584 0.515869 C\n0.388724 0.604048 0.052247 C\n0.045540 0.882717 0.616504 C\n0.952162 0.091952 0.728305 C\n0.260224 0.292242 0.827574 C\n0.130182 0.491882 0.934316 C\n0.348444 0.427611 0.135575 O\n0.331826 0.045408 0.290799 O\n0.981809 0.595960 0.354511 O\n0.648232 0.864355 0.064848 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zr",
"density": 2.3059551977198334,
"density_atomic": 0.12250955662430561,
"volume": 179.57782728302888,
"volume_molar": 4.9156497876062195,
"formula_full": "Zr1 H10 C7 O4",
"formula_reduced": "ZrH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.701156295454545,
"spacegroup": 1
}
]
}