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{
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"structure_string": "Na6 Ca4 Bi2 O12\n1.0\n5.793878 0.010766 -1.075908\n-2.266361 5.332236 -1.075909\n0.000318 0.000481 10.602848\nNa Ca Bi O\n6 4 2 12\ndirect\n0.962190 0.712191 0.424374 Na\n0.287811 0.037812 0.075627 Na\n0.037811 0.287811 0.575626 Na\n0.712190 0.962190 0.924373 Na\n0.875002 0.125000 0.250000 Na\n0.125000 0.875002 0.750000 Na\n0.455516 0.205515 0.411024 Ca\n0.205515 0.455516 0.911024 Ca\n0.794486 0.544485 0.088976 Ca\n0.544486 0.794486 0.588976 Ca\n0.375001 0.625001 0.250000 Bi\n0.625001 0.375001 0.750000 Bi\n0.769638 0.527970 0.593988 O\n0.324349 0.066016 0.593987 O\n0.933985 0.675652 0.906013 O\n0.472032 0.230363 0.906012 O\n0.066016 0.324349 0.093987 O\n0.149002 0.850999 0.250000 O\n0.230364 0.472032 0.406012 O\n0.850999 0.149002 0.750000 O\n0.399002 0.600999 0.750000 O\n0.527970 0.769639 0.093988 O\n0.675652 0.933985 0.406013 O\n0.600999 0.399002 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:37:49.982878Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.292225 -0.000002 0.000008\n-1.646114 2.851138 0.000064\n0.000088 0.000613 34.921504\nMo W Se S\n3 1 6 2\ndirect\n0.333351 0.666633 0.096510 Mo\n0.333333 0.666698 0.468631 Mo\n0.666641 0.333320 0.279150 Mo\n0.666675 0.333352 0.658623 W\n0.333284 0.666608 0.327425 Se\n0.333344 0.666693 0.707126 Se\n0.666686 0.333403 0.420356 Se\n0.666645 0.333326 0.516901 Se\n0.333331 0.666693 0.230890 Se\n0.333344 0.666681 0.610058 Se\n0.666694 0.333317 0.052582 S\n0.666672 0.333281 0.140495 S\n",
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{
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"updated_at": "2022-09-04T14:38:18.996577Z",
"structure_string": "Na4 Cd2 S4 O16\n1.0\n6.167947 -0.001437 2.076695\n0.649808 6.133621 2.076695\n-0.023994 -0.021581 8.649573\nNa Cd S O\n4 2 4 16\ndirect\n0.307457 0.419377 0.436326 Na\n0.692545 0.580622 0.563674 Na\n0.580623 0.692544 0.063675 Na\n0.419378 0.307456 0.936326 Na\n0.933731 0.066269 0.250000 Cd\n0.066270 0.933731 0.750000 Cd\n0.977054 0.403805 0.811015 S\n0.596195 0.022947 0.688986 S\n0.403806 0.977053 0.311015 S\n0.022947 0.596195 0.188986 S\n0.049780 0.228477 0.946739 O\n0.995915 0.687139 0.334403 O\n0.122764 0.580016 0.748566 O\n0.312861 0.004086 0.165598 O\n0.877238 0.419983 0.251435 O\n0.004087 0.312860 0.665597 O\n0.512389 0.254607 0.632965 O\n0.687141 0.995913 0.834403 O\n0.254607 0.512388 0.132965 O\n0.950221 0.771523 0.053261 O\n0.419985 0.877237 0.751435 O\n0.745394 0.487612 0.867036 O\n0.771524 0.950220 0.553261 O\n0.580017 0.122763 0.248566 O\n0.487613 0.745393 0.367036 O\n0.228477 0.049780 0.446740 O\n",
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"structure_string": "Sn4 S4 O16\n1.0\n5.447405 0.000000 -0.008627\n0.000000 7.039984 0.000000\n0.007810 0.000000 8.547227\nSn S O\n4 4 16\ndirect\n0.249761 0.197251 0.215754 Sn\n0.750238 0.802749 0.784246 Sn\n0.249761 0.302749 0.715754 Sn\n0.750238 0.697250 0.284246 Sn\n0.749933 0.175583 0.429608 S\n0.749933 0.324416 0.929608 S\n0.250066 0.824416 0.570392 S\n0.250066 0.675583 0.070392 S\n0.025557 0.702041 0.589673 O\n0.750407 0.089224 0.586041 O\n0.750407 0.410776 0.086040 O\n0.249592 0.589224 0.913960 O\n0.250330 0.532602 0.200410 O\n-0.025557 0.297958 0.410328 O\n0.749669 0.467397 0.799590 O\n0.025557 0.797958 0.089673 O\n0.749669 0.032603 0.299590 O\n0.474787 0.702209 0.589453 O\n0.250330 0.967397 0.700410 O\n-0.025557 0.202041 0.910328 O\n0.525212 0.202209 0.910547 O\n0.525212 0.297791 0.410547 O\n0.249592 0.910775 0.413959 O\n0.474787 0.797790 0.089453 O\n",
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"structure_string": "Mo4 Se6 S2\n1.0\n3.291683 0.000000 -0.000004\n-1.645841 2.850675 -0.000016\n-0.000045 -0.000051 34.925621\nMo Se S\n4 6 2\ndirect\n0.333324 0.666644 0.096624 Mo\n0.333333 0.666663 0.468767 Mo\n0.666668 0.333337 0.279275 Mo\n0.666677 0.333359 0.658249 Mo\n0.333344 0.666686 0.327549 Se\n0.333354 0.666709 0.706470 Se\n0.666668 0.333336 0.420493 Se\n0.666664 0.333323 0.517041 Se\n0.333329 0.666661 0.231014 Se\n0.333337 0.666680 0.609966 Se\n0.666655 0.333310 0.052696 S\n0.666656 0.333305 0.140607 S\n",
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],
"chemical_system": "Sn-Sr",
"density": 4.655509089524836,
"density_atomic": 0.02441666559075687,
"volume": 327.6450656320765,
"volume_molar": 24.66405880694754,
"formula_full": "Sr1 Sn7",
"formula_reduced": "SrSn7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.464302525,
"spacegroup": 215
}
]
}