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{
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{
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{
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"structure_string": "Mn12 O5 F19\n1.0\n4.816183 0.000000 0.000000\n-0.110000 5.866950 0.000000\n-0.070238 -0.079734 16.009724\nMn O F\n12 5 19\ndirect\n0.051027 0.815377 0.579589 Mn\n0.987112 0.173513 0.756432 Mn\n0.007639 0.864836 0.916041 Mn\n0.986092 0.836957 0.253370 Mn\n0.998365 0.154700 0.416801 Mn\n0.029749 0.163371 0.095109 Mn\n0.509586 0.649171 0.412934 Mn\n0.506881 0.656598 0.078815 Mn\n0.504204 0.645630 0.753044 Mn\n0.501067 0.323044 0.906455 Mn\n0.503549 0.359626 0.580420 Mn\n0.485416 0.346368 0.249863 Mn\n0.206439 0.128624 0.859935 O\n0.224060 0.116910 0.203868 O\n0.311913 0.606980 0.518265 O\n0.706927 0.374374 0.803212 O\n0.699457 0.611744 0.304867 O\n0.226904 0.898076 0.700009 F\n0.222659 0.874548 0.363538 F\n0.230532 0.888583 0.029333 F\n0.245456 0.108885 0.527854 F\n0.260210 0.623953 0.861403 F\n0.252981 0.402142 0.687258 F\n0.264405 0.384478 0.359842 F\n0.246712 0.601881 0.188544 F\n0.286314 0.374007 0.018850 F\n0.736519 0.607386 0.964929 F\n0.744601 0.623374 0.640653 F\n0.747124 0.390016 0.471772 F\n0.721734 0.382470 0.140233 F\n0.754149 0.885552 0.809707 F\n0.774807 0.881382 0.472550 F\n0.773785 0.135364 0.641472 F\n0.773151 0.115213 0.984039 F\n0.775093 0.882534 0.140766 F\n0.743386 0.112332 0.308226 F\n",
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{
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{
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{
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.655190 -2.866873 0.000000\n1.655190 2.866873 0.000000\n0.000000 0.000000 37.657676\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332909 Te\n0.333333 0.666667 0.230687 Te\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469693 Mo\n0.666667 0.333333 0.281800 W\n0.666667 0.333333 0.657531 W\n0.333333 0.666667 0.702373 Se\n0.333333 0.666667 0.612684 Se\n0.666667 0.333333 0.053348 S\n0.666667 0.333333 0.429118 S\n0.666667 0.333333 0.134460 S\n0.666667 0.333333 0.510247 S\n",
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{
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],
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{
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"structure_string": "Ca4 Sn4 S12\n1.0\n8.111912 0.000000 0.000000\n0.000000 7.874281 0.000000\n0.000000 3.677825 7.878180\nCa Sn S\n4 4 12\ndirect\n0.097364 0.880602 0.356760 Ca\n0.597364 0.119398 0.143240 Ca\n0.902636 0.119398 0.643240 Ca\n0.402636 0.880602 0.856760 Ca\n0.324363 0.388676 0.450348 Sn\n0.824363 0.611324 0.049652 Sn\n0.675637 0.611324 0.549652 Sn\n0.175637 0.388676 0.950348 Sn\n0.568244 0.269709 0.630877 S\n0.068244 0.730291 0.869123 S\n0.431756 0.730291 0.369123 S\n0.931756 0.269709 0.130877 S\n0.387206 0.462600 0.141921 S\n0.887206 0.537400 0.358079 S\n0.612794 0.537400 0.858079 S\n0.112794 0.462600 0.641921 S\n0.279379 0.064426 0.046110 S\n0.779379 0.935574 0.453890 S\n0.720621 0.935574 0.953890 S\n0.220621 0.064426 0.546110 S\n",
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"chemical_system": "Ca-S-Sn",
"density": 3.3655827759692025,
"density_atomic": 0.03974385198880371,
"volume": 503.22248597428916,
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"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
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}