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{
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"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
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"structure_string": "Sr1 Li1 Nb2 O6 F1\n1.0\n-0.000000 3.875202 0.000000\n1.937601 -1.937601 10.160600\n3.875202 0.000000 0.000000\nSr Li Nb O F\n1 1 2 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.500000 0.250000 Li\n0.620073 0.240148 0.379926 Nb\n0.379926 0.759852 0.620073 Nb\n0.708884 0.417770 0.291115 O\n0.094935 0.189869 0.405065 O\n0.405065 0.810131 0.094934 O\n0.291116 0.582230 0.708884 O\n0.592968 0.185937 0.907031 O\n0.907031 0.814063 0.592968 O\n0.500000 0.000000 0.500000 F\n",
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{
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"structure_string": "Rb4 Cu2 H8 Cl8 O4\n1.0\n7.572529 -0.000000 0.000000\n-0.000000 7.572529 0.000000\n0.000000 0.000000 8.006481\nRb Cu H Cl O\n4 2 8 8 4\ndirect\n0.500000 0.000000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.500000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.575630 0.424371 0.819174 H\n0.075629 0.075629 0.319174 H\n0.575630 0.424371 0.180826 H\n0.424371 0.575630 0.819174 H\n0.924371 0.924371 0.319174 H\n0.075629 0.075629 0.680826 H\n0.924371 0.924371 0.680826 H\n0.424371 0.575630 0.180826 H\n0.716514 0.283486 0.000000 Cl\n0.785892 0.785892 0.000000 Cl\n0.783486 0.783486 0.500000 Cl\n0.285892 0.714108 0.500000 Cl\n0.214108 0.214108 0.000000 Cl\n0.216514 0.216514 0.500000 Cl\n0.283486 0.716514 0.000000 Cl\n0.714108 0.285892 0.500000 Cl\n0.500000 0.500000 0.253776 O\n0.000000 0.000000 0.246224 O\n0.500000 0.500000 0.746224 O\n0.000000 0.000000 0.753776 O\n",
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"updated_at": "2022-09-04T14:37:00.497107Z",
"structure_string": "Na2 Mg1 H4 S2 O8\n1.0\n5.195710 0.030838 0.004627\n-1.688401 5.632968 -0.137524\n-2.501563 -2.316526 6.671637\nNa Mg H S O\n2 1 4 2 8\ndirect\n0.344372 0.005807 0.675771 Na\n0.655629 -0.005807 0.324230 Na\n0.500001 0.500000 0.500001 Mg\n0.270217 0.236827 0.101067 H\n0.729785 0.763173 0.898934 H\n0.143774 0.043872 0.201771 H\n0.856228 0.956129 0.798230 H\n0.077357 0.400828 0.744228 S\n0.922645 0.599172 0.255774 S\n0.320401 0.195587 0.228330 O\n0.264478 0.699349 0.358176 O\n0.735524 0.300652 0.641826 O\n0.857894 0.778851 0.139629 O\n0.142108 0.221149 0.860372 O\n0.843058 0.684464 0.434605 O\n0.156944 0.315536 0.565397 O\n0.679601 0.804414 0.771671 O\n",
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{
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"updated_at": "2022-09-04T14:36:59.713475Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.313953 0.000000 0.000000\n-1.656977 2.869845 -0.004285\n0.000000 0.038137 26.233704\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.332758 0.665519 0.823814 Te\n0.332723 0.665448 0.677621 Te\n0.333062 0.666126 0.007872 Mo\n0.334396 0.668794 0.493608 Mo\n0.666076 0.332154 0.750718 Mo\n0.666472 0.332946 0.250721 W\n0.333162 0.666327 0.315023 Se\n0.333099 0.666202 0.186413 Se\n0.666380 0.332763 0.949634 S\n0.667725 0.335451 0.435370 S\n0.666408 0.332816 0.066108 S\n0.667726 0.335452 0.551844 S\n",
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{
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"structure_string": "Mn1 H10 S2 N4 O8\n1.0\n5.275259 0.012458 -1.356904\n-1.037394 5.705239 -0.268458\n-0.034000 -0.003009 7.386948\nMn H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.780773 0.451799 0.826810 H\n0.560982 0.216287 0.710435 H\n0.219228 0.548202 0.173191 H\n0.902971 0.711605 0.277199 H\n0.871151 0.066252 0.613479 H\n0.097029 0.288396 0.722802 H\n0.712867 0.407343 0.586725 H\n0.287134 0.592658 0.413276 H\n0.439019 0.783714 0.289566 H\n0.128850 0.933748 0.386522 H\n0.639241 0.252329 0.221438 S\n0.360760 0.747672 0.778563 S\n0.069295 0.819251 0.266403 N\n0.265429 0.673092 0.286685 N\n0.930706 0.180749 0.733598 N\n0.734572 0.326908 0.713315 N\n0.694887 0.467223 0.353249 O\n0.833280 0.275323 0.108763 O\n0.375727 0.232404 0.093581 O\n0.660475 0.044386 0.329889 O\n0.339526 0.955614 0.670112 O\n0.624274 0.767597 0.906420 O\n0.166721 0.724678 0.891238 O\n0.305114 0.532777 0.646752 O\n",
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{
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"updated_at": "2022-09-04T14:37:00.309054Z",
"structure_string": "Li3 Zr1 Nb1 Te2 O12\n1.0\n5.158804 0.000681 0.001763\n-0.001896 5.512635 -0.044891\n-0.029833 -0.598221 7.549057\nLi Zr Nb Te O\n3 1 1 2 12\ndirect\n0.502072 0.050803 0.722863 Li\n0.002006 0.552648 0.729723 Li\n0.996547 0.590009 0.207298 Li\n0.000871 0.013079 0.009990 Zr\n0.501035 0.486951 0.488080 Nb\n0.502325 0.500250 0.996821 Te\n0.001376 0.992647 0.504561 Te\n0.365348 0.489270 0.247624 O\n0.189467 0.668270 0.945488 O\n0.116418 0.973250 0.268017 O\n0.688334 0.791640 0.063842 O\n0.334968 0.190362 0.935569 O\n0.690277 0.176082 0.451175 O\n0.869758 0.977892 0.740845 O\n0.300022 0.798656 0.576738 O\n0.626851 0.487152 0.752024 O\n0.819540 0.676199 0.443943 O\n0.806022 0.330332 0.072677 O\n0.186755 0.294913 0.572522 O\n",
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"structure_string": "Zn1 Cu2 Sn1 Se2 S2\n1.0\n6.283056 -0.001564 2.826868\n3.790562 5.006324 2.767321\n0.003597 -0.007226 5.594189\nZn Cu Sn Se S\n1 2 1 2 2\ndirect\n0.010948 0.010947 0.989053 Zn\n0.238848 0.238847 0.261153 Cu\n0.738848 0.738847 0.761153 Cu\n0.503609 0.503608 0.496392 Sn\n0.104748 0.630208 0.369792 Se\n0.630210 0.104748 0.895252 Se\n0.380178 0.892615 0.619823 S\n0.892617 0.380177 0.107384 S\n",
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"structure_string": "Ba1 Al1 Cu1 Mo1 O5\n1.0\n3.749299 0.000000 0.000000\n0.000000 3.749299 0.000000\n0.000000 0.000000 8.291995\nBa Al Cu Mo O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.968065 Ba\n0.000000 0.000000 0.556916 Al\n0.500000 0.500000 0.719446 Cu\n0.500000 0.500000 0.302636 Mo\n0.500000 0.000000 0.400071 O\n0.000000 0.500000 0.400071 O\n0.500000 0.000000 0.697718 O\n0.000000 0.500000 0.697718 O\n0.500000 0.500000 0.069421 O\n",
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{
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"created_at": "2022-09-04T14:36:48.091042Z",
"updated_at": "2022-09-04T14:36:48.091065Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.411136 -0.000002 0.000002\n-1.705569 2.954085 -0.000038\n0.000025 -0.000480 38.436742\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333368 0.666734 0.706294 Te\n0.666638 0.333273 0.045411 Te\n0.666648 0.333294 0.142664 Te\n0.333356 0.666709 0.608474 Te\n0.333312 0.666622 0.093875 Mo\n0.333327 0.666652 0.469648 W\n0.666688 0.333372 0.281815 W\n0.666694 0.333386 0.657537 W\n0.333364 0.666728 0.324848 Se\n0.333356 0.666712 0.238857 Se\n0.666631 0.333257 0.430460 S\n0.666639 0.333275 0.508863 S\n",
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"structure_string": "Na2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.436955 -0.023080\n7.060032 0.000000 0.000000\n0.000000 -2.453215 -4.906570\nNa Ca Si H O\n2 2 2 2 8\ndirect\n0.364169 0.765371 0.746998 Na\n0.635829 0.265371 0.253002 Na\n0.996474 0.514206 0.006604 Ca\n0.003524 0.014206 0.993396 Ca\n0.656022 0.754908 0.374207 Si\n0.343976 0.254909 0.625793 Si\n0.964523 -0.000461 0.467610 H\n0.035475 0.499539 0.532390 H\n0.323358 0.763635 0.196851 O\n0.676640 0.263635 0.803149 O\n0.763638 0.761310 0.704848 O\n0.236360 0.261310 0.295152 O\n0.789250 0.572153 0.289323 O\n0.210748 0.072153 0.710677 O\n0.790648 0.951876 0.296242 O\n0.209350 0.451876 0.703757 O\n",
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"density": 2.7477953411489313,
"density_atomic": 0.08477324029856785,
"volume": 188.7388041750989,
"volume_molar": 7.103822785103258,
"formula_full": "Na2 Ca2 Si2 H2 O8",
"formula_reduced": "NaCaSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7437990025,
"spacegroup": 4
}
]
}