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{
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"structure_string": "Fe6 O4 F8\n1.0\n4.719128 0.023225 0.001694\n-0.041502 5.619021 -0.034219\n-0.046560 -0.575301 7.731181\nFe O F\n6 4 8\ndirect\n0.457332 0.664508 0.186869 Fe\n0.542669 0.335493 0.813131 Fe\n0.500000 0.000001 0.500000 Fe\n0.998643 0.144428 0.137255 Fe\n0.000000 0.500000 0.500000 Fe\n0.001358 0.855573 0.862744 Fe\n0.797959 0.142469 0.925431 O\n0.703141 0.298723 0.589236 O\n0.202042 0.857532 0.074568 O\n0.296860 0.701278 0.410763 O\n0.800372 0.800777 0.618159 F\n0.199629 0.199224 0.381841 F\n0.200314 0.544527 0.744723 F\n0.290629 0.042803 0.730103 F\n0.310469 0.361363 0.055037 F\n0.709372 0.957197 0.269896 F\n0.689532 0.638638 0.944963 F\n0.799687 0.455474 0.255276 F\n",
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"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.518527 -0.037081 0.038553\n-2.246913 6.583789 -0.001542\n-1.049652 -3.124411 8.826472\nNa P Pb O\n4 4 2 14\ndirect\n0.352517 0.625554 0.770747 Na\n0.083342 0.281106 0.998830 Na\n0.916660 0.718894 0.001170 Na\n0.647484 0.374446 0.229253 Na\n0.479859 0.859460 0.155529 P\n0.746465 0.359024 0.637249 P\n0.253537 0.640976 0.362750 P\n0.520142 0.140540 0.844471 P\n0.866210 0.870986 0.626825 Pb\n0.133791 0.129014 0.373175 Pb\n0.768423 0.970797 0.153375 O\n0.984059 0.300924 0.673961 O\n0.669496 0.348175 0.976067 O\n0.498100 0.800834 0.313694 O\n0.330506 0.651825 0.023933 O\n0.785460 0.589496 0.737534 O\n0.501901 0.199166 0.686306 O\n0.330729 0.014337 0.172964 O\n0.231578 0.029203 0.846624 O\n0.015943 0.699076 0.326039 O\n0.214541 0.410504 0.262465 O\n0.349946 0.682324 0.529801 O\n0.650055 0.317676 0.470199 O\n0.669273 0.985663 0.827035 O\n",
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{
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"updated_at": "2022-09-04T14:38:09.685273Z",
"structure_string": "Li8 Fe2 O8\n1.0\n-5.206470 -0.127989 -0.199660\n1.891316 5.136684 -0.117818\n-0.422023 -1.868760 -6.441440\nLi Fe O\n8 2 8\ndirect\n0.252607 0.799427 0.677908 Li\n0.760892 0.859958 0.517142 Li\n0.749244 0.921361 0.973164 Li\n0.827833 0.582132 0.165064 Li\n0.172166 0.417867 0.834936 Li\n0.250754 0.078638 0.026837 Li\n0.239106 0.140041 0.482858 Li\n0.747391 0.200573 0.322092 Li\n0.712960 0.451245 0.732791 Fe\n0.287038 0.548754 0.267209 Fe\n0.600351 0.816626 0.238650 O\n0.084776 0.745694 0.410357 O\n0.009696 0.296448 0.098290 O\n0.455031 0.315159 0.273828 O\n0.544968 0.684840 0.726172 O\n0.990302 0.703552 0.901710 O\n0.915223 0.254305 0.589644 O\n0.399647 0.183374 0.761350 O\n",
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{
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"structure_string": "Y1 V1 W2 O8\n1.0\n5.040507 -0.013617 -0.047999\n-1.759270 5.348306 0.000479\n-0.213103 -1.842968 5.615136\nY V W O\n1 1 2 8\ndirect\n0.475318 0.099850 0.723381 Y\n0.975061 0.099284 0.222850 V\n0.727805 0.585522 0.395534 W\n0.222785 0.613722 0.051140 W\n0.687688 0.807292 0.669556 O\n0.762299 0.305595 0.489358 O\n0.619655 0.791493 0.179901 O\n0.836371 0.368065 0.059025 O\n0.187972 0.894146 0.957764 O\n0.260972 0.391602 0.776530 O\n0.330667 0.408458 0.265565 O\n0.113512 0.831068 0.387898 O\n",
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{
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"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
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{
"id": "jvasp-29712",
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"updated_at": "2022-09-04T14:38:10.099724Z",
"structure_string": "Re6 Se8 Cl2\n1.0\n6.281359 0.000149 2.262758\n-0.095783 6.541639 1.541640\n0.024487 0.007454 8.911710\nRe Se Cl\n6 8 2\ndirect\n0.893054 0.754403 0.536674 Re\n0.840683 0.371144 0.718465 Re\n0.159318 0.628856 0.281535 Re\n0.773897 0.462202 0.430397 Re\n0.106947 0.245597 0.463326 Re\n0.226104 0.537798 0.569603 Re\n0.829703 0.828220 0.262699 Se\n0.170298 0.171779 0.737301 Se\n0.523014 0.593304 0.690962 Se\n0.713005 0.100175 0.608145 Se\n0.286996 0.899825 0.391855 Se\n0.476987 0.406695 0.309038 Se\n0.041576 0.338411 0.189330 Se\n0.958425 0.661589 0.810670 Se\n0.358466 0.791515 0.009620 Cl\n0.641535 0.208484 0.990380 Cl\n",
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{
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"created_at": "2022-09-04T14:38:10.235175Z",
"updated_at": "2022-09-04T14:38:10.235205Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.487412 -0.116992 0.204891\n1.447712 8.758904 -0.154358\n2.068566 0.173481 10.335751\nCa Sn O\n4 4 8\ndirect\n0.147447 0.145542 0.065044 Ca\n0.849352 0.882965 0.914468 Ca\n0.024630 0.206930 0.728112 Ca\n-0.027651 0.821573 0.251404 Ca\n0.648322 0.485834 0.151884 Sn\n0.123071 0.193888 0.386651 Sn\n0.873847 0.834617 0.592866 Sn\n0.348630 0.542663 0.827624 Sn\n0.849009 0.677918 0.747946 O\n0.511340 0.665801 0.272136 O\n0.485658 0.362705 0.707361 O\n0.147934 0.350577 0.231564 O\n0.243919 0.886965 0.048020 O\n0.732063 0.085044 0.292718 O\n0.752878 0.141542 0.931489 O\n0.264872 0.943458 0.686802 O\n",
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{
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"created_at": "2022-09-04T14:38:10.313713Z",
"updated_at": "2022-09-04T14:38:10.313742Z",
"structure_string": "Sr5 Bi3 O12\n1.0\n6.003604 -0.004795 0.004905\n0.004017 6.201581 -0.010467\n0.028853 0.065077 8.566201\nSr Bi O\n5 3 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.983404 0.445644 0.241883 Sr\n0.512755 0.948963 0.244299 Sr\n0.487244 0.051036 0.755702 Sr\n0.016596 0.554356 0.758117 Sr\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.000000 0.500000 Bi\n0.208860 0.323538 0.952415 O\n0.289773 0.792232 0.561105 O\n0.328527 0.788489 0.946655 O\n0.389274 0.546972 0.250567 O\n0.610725 0.453028 0.749433 O\n0.795252 0.715094 0.431470 O\n0.710227 0.207768 0.438895 O\n0.791139 0.676461 0.047585 O\n0.204747 0.284905 0.568531 O\n0.887895 0.951758 0.729558 O\n0.671472 0.211511 0.053345 O\n0.112104 0.048242 0.270442 O\n",
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{
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"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
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{
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"structure_string": "As3 H5 O10\n1.0\n4.751294 -0.037874 -0.095549\n-1.158633 5.603406 -0.004733\n-0.765025 -1.526353 7.028252\nAs H O\n3 5 10\ndirect\n0.500001 0.500001 0.500000 As\n0.892327 0.238877 0.227741 As\n0.107674 0.761125 0.772259 As\n0.776287 0.828951 0.099974 H\n0.223715 0.171051 0.900026 H\n0.000000 0.500000 0.000000 H\n0.446179 0.798275 0.324885 H\n0.553822 0.201726 0.675115 H\n0.316268 0.698233 0.394246 O\n0.683733 0.301769 0.605754 O\n0.176033 0.230144 0.399139 O\n0.823969 0.769858 0.600861 O\n0.008968 0.296852 0.022461 O\n0.327210 0.059037 0.822013 O\n0.672791 0.940965 0.177987 O\n0.334096 0.566620 0.724659 O\n0.665906 0.433382 0.275341 O\n0.991034 0.703150 0.977539 O\n",
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"structure_string": "U2 Tl4 Te4 O16\n1.0\n7.012296 0.019719 -2.192897\n-2.595111 7.491403 -0.567705\n0.029388 0.008683 8.924982\nU Tl Te O\n2 4 4 16\ndirect\n0.107825 0.937727 0.714687 U\n0.892175 0.062272 0.285312 U\n0.034004 0.421374 0.683848 Tl\n0.293877 0.417348 0.084994 Tl\n0.706124 0.582652 0.915005 Tl\n0.965997 0.578626 0.316151 Tl\n0.339135 0.908892 0.135525 Te\n0.660866 0.091107 0.864474 Te\n0.406115 0.284954 0.487583 Te\n0.593886 0.715045 0.512416 Te\n0.838886 0.218137 0.067629 O\n0.995101 0.087160 0.804678 O\n0.172744 0.137839 0.549197 O\n0.689506 0.284289 0.751751 O\n0.816090 0.707418 0.692050 O\n0.310494 0.715710 0.248248 O\n0.161115 0.781862 0.932370 O\n0.418831 0.496344 0.614193 O\n0.004900 0.912839 0.195320 O\n0.183911 0.292581 0.307949 O\n0.227304 0.800043 0.622078 O\n0.772696 0.199956 0.377921 O\n0.410316 0.108137 0.886785 O\n0.589685 0.891863 0.113214 O\n0.581170 0.503655 0.385806 O\n0.827257 0.862160 0.450801 O\n",
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"density_atomic": 0.05533448624767046,
"volume": 469.869727960013,
"volume_molar": 10.883160156300406,
"formula_full": "U2 Tl4 Te4 O16",
"formula_reduced": "UTl2(TeO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.302689594871796,
"spacegroup": 2
}
]
}