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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350385 0.000035 -0.001331\n-1.675163 2.901332 -0.001441\n-0.013890 -0.025463 34.939309\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.334532 0.667510 0.331951 Te\n0.332210 0.666364 0.222522 Te\n0.333724 0.666438 0.084853 Mo\n0.333088 0.666798 0.476517 Mo\n0.666579 0.333329 0.664304 Mo\n0.666676 0.333581 0.277253 W\n0.333995 0.667512 0.711908 Se\n0.665650 0.332507 0.428840 Se\n0.667099 0.334266 0.524175 Se\n0.332466 0.665719 0.616651 Se\n0.666155 0.331917 0.041490 S\n0.667827 0.334069 0.128283 S\n",
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.367814 -0.000000 -0.000000\n-1.683907 2.916680 0.000068\n-0.000000 0.000729 34.574180\nTe Mo W S\n4 2 2 4\ndirect\n0.333409 0.666820 0.713507 Te\n0.666813 0.333628 0.038915 Te\n0.666467 0.332934 0.148298 Te\n0.333268 0.666541 0.603462 Te\n0.333291 0.666585 0.093526 Mo\n0.666704 0.333412 0.287165 Mo\n0.333334 0.666669 0.463672 W\n0.666681 0.333365 0.658560 W\n0.333426 0.666858 0.330882 S\n0.666592 0.333185 0.419745 S\n0.666748 0.333496 0.507603 S\n0.333254 0.666512 0.243411 S\n",
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"structure_string": "Rb4 Fe4 F16\n1.0\n6.249353 -0.000000 0.000000\n-0.000000 7.348748 0.000000\n0.000000 0.000000 7.393282\nRb Fe F\n4 4 16\ndirect\n0.465405 0.270075 0.250000 Rb\n0.465405 0.229925 0.750000 Rb\n0.534595 0.770075 0.250000 Rb\n0.534595 0.729925 0.750000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.065966 0.515231 0.750000 F\n0.065966 0.984770 0.250000 F\n0.080996 0.250000 0.500000 F\n0.919003 0.750000 0.000000 F\n0.919003 0.750000 0.500000 F\n0.080996 0.250000 0.000000 F\n0.714828 0.049376 0.038425 F\n0.285172 0.950625 0.961574 F\n0.285172 0.549376 0.461575 F\n0.285172 0.950625 0.538425 F\n0.934034 0.484769 0.250000 F\n0.285172 0.549376 0.038425 F\n0.714828 0.450625 0.538425 F\n0.714828 0.049376 0.461575 F\n0.714828 0.450625 0.961574 F\n0.934034 0.015231 0.750000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"F"
],
"chemical_system": "F-Fe-Rb",
"density": 4.25104740489081,
"density_atomic": 0.07068472263290371,
"volume": 339.5358870493468,
"volume_molar": 8.519720437010948,
"formula_full": "Rb4 Fe4 F16",
"formula_reduced": "RbFeF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.120864038611111,
"spacegroup": 57
}
]
}