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{
"id": "jvasp-28681",
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.347755 0.000000 -0.000000\n-1.673877 2.899242 -0.000029\n-0.000000 -0.000342 36.019838\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333349 0.666703 0.332343 Te\n0.333375 0.666753 0.226756 Te\n0.333362 0.666727 0.093342 Mo\n0.666695 0.333393 0.279582 Mo\n0.333320 0.666641 0.473474 W\n0.666622 0.333248 0.656545 W\n0.333296 0.666596 0.703003 Se\n0.666646 0.333293 0.426947 Se\n0.666665 0.333332 0.519977 Se\n0.333274 0.666551 0.610039 Se\n0.666678 0.333357 0.051246 S\n0.666702 0.333405 0.135495 S\n",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.407577 0.000000 0.000000\n-1.703788 2.951049 0.000095\n0.000000 0.001280 39.898628\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333306 0.666613 0.328028 Te\n0.666661 0.333319 0.423637 Te\n0.666644 0.333286 0.518057 Te\n0.333346 0.666694 0.233637 Te\n0.333315 0.666630 0.093658 Mo\n0.333319 0.666640 0.470827 W\n0.666664 0.333326 0.280790 W\n0.666709 0.333416 0.657582 W\n0.666665 0.333329 0.052611 Se\n0.666629 0.333257 0.134946 Se\n0.333369 0.666739 0.695175 S\n0.333377 0.666755 0.619801 S\n",
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{
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.356362 0.000000 0.000000\n-1.678181 2.893683 0.274535\n0.000000 1.975542 20.300187\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.505417 0.010834 0.588872 Te\n0.378019 0.756038 0.779494 Te\n0.673706 0.347412 0.336898 Mo\n0.551234 0.102469 0.019851 W\n0.108381 0.216763 0.684185 W\n0.284826 0.569653 0.419995 Se\n0.395912 0.791826 0.253803 Se\n0.935349 0.870698 0.943866 S\n0.833751 0.667502 0.095877 S\n",
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{
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{
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"structure_string": "Zn1 C2 S2 O6 F6\n1.0\n10.744589 0.011857 0.007101\n9.613978 4.797683 0.007101\n9.613978 2.271221 4.226035\nZn C S O F\n1 2 2 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.778316 0.778315 0.778314 C\n0.221685 0.221685 0.221685 C\n0.281547 0.281547 0.281547 S\n0.718454 0.718453 0.718452 S\n0.266373 0.019205 0.593042 O\n0.593043 0.266373 0.019204 O\n0.406958 0.733628 0.980794 O\n0.733629 0.980796 0.406956 O\n0.980796 0.406957 0.733627 O\n0.019205 0.593043 0.266372 O\n0.059980 0.773748 0.544354 F\n0.544356 0.059980 0.773747 F\n0.773749 0.544355 0.059979 F\n0.226253 0.455645 0.940020 F\n0.455646 0.940021 0.226251 F\n0.940021 0.226252 0.455644 F\n",
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{
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"updated_at": "2022-09-04T14:37:50.685892Z",
"structure_string": "Zn3 Te1 As2 Pb3 O14\n1.0\n4.304747 -7.456040 0.000000\n4.304747 7.456040 -0.000000\n0.000000 -0.000000 5.290246\nZn Te As Pb O\n3 1 2 3 14\ndirect\n0.240798 0.000000 0.500000 Zn\n0.759202 0.759202 0.500000 Zn\n0.000000 0.240798 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.546134 As\n0.666667 0.333333 0.453867 As\n0.596509 0.000000 0.000000 Pb\n0.403491 0.403491 0.000000 Pb\n0.000000 0.596509 0.000000 Pb\n0.213433 0.125483 0.786770 O\n0.333333 0.666667 0.223589 O\n0.786567 0.912051 0.213231 O\n0.183583 0.461897 0.680133 O\n0.874517 0.087950 0.786770 O\n0.666667 0.333333 0.776411 O\n0.125483 0.213433 0.213231 O\n0.087950 0.874517 0.213231 O\n0.278314 0.816417 0.680133 O\n0.816417 0.278314 0.319868 O\n0.461897 0.183583 0.319868 O\n0.538104 0.721687 0.680133 O\n0.912051 0.786567 0.786770 O\n0.721687 0.538104 0.319868 O\n",
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.350211 0.000025 0.000089\n-1.675085 2.901314 -0.000326\n0.000946 -0.003393 36.148160\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666635 0.333225 0.414596 Te\n0.666738 0.333527 0.520302 Te\n0.333298 0.666605 0.099801 Mo\n0.666682 0.333375 0.274883 Mo\n0.333362 0.666712 0.467463 W\n0.666652 0.333282 0.660798 W\n0.333384 0.666819 0.320955 Se\n0.333382 0.666787 0.707062 Se\n0.333330 0.666616 0.228791 Se\n0.333292 0.666512 0.614458 Se\n0.666588 0.333148 0.057852 S\n0.666661 0.333379 0.141785 S\n",
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.316142 0.000000 0.000000\n-1.658071 2.871873 0.000003\n0.000000 0.000043 37.438338\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666647 0.333293 0.042933 Te\n0.666648 0.333296 0.145134 Te\n0.333311 0.666623 0.093861 Mo\n0.666683 0.333367 0.281821 Mo\n0.333306 0.666613 0.469654 W\n0.666686 0.333372 0.657531 W\n0.333353 0.666706 0.702443 Se\n0.333353 0.666706 0.612398 Se\n0.333358 0.666715 0.322658 S\n0.666646 0.333291 0.428567 S\n0.666645 0.333290 0.510753 S\n0.333358 0.666717 0.240997 S\n",
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{
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"density_atomic": 0.0688602429694834,
"volume": 522.7980391523454,
"volume_molar": 8.745453835631707,
"formula_full": "K4 Sc2 Si8 O20 F2",
"formula_reduced": "K2ScSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy_above_hull": 2.4319250518055555,
"spacegroup": 87
}
]
}