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{
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"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 0.143598 Mo\n0.675415 0.081669 0.528759 Mo\n0.583033 0.041855 0.749879 Mo\n0.917200 0.041793 0.582869 Mo\n0.028642 0.544899 0.175647 Mo\n0.175440 0.418347 0.355407 Mo\n0.355410 0.536687 0.028675 Mo\n0.823658 0.082149 0.643495 Mo\n0.083036 0.458143 0.417292 Mo\n0.250235 0.583608 0.082722 Mo\n0.417194 0.458213 0.250030 Mo\n0.143604 0.537031 0.323669 Mo\n0.323666 0.417859 0.472066 Mo\n0.473797 0.545475 0.142194 Mo\n0.528150 0.205226 0.855897 Mo\n0.676926 0.332668 0.526773 Mo\n0.857311 0.212956 0.675497 Mo\n0.582521 0.291777 0.750173 Mo\n0.750221 0.166479 0.916862 Mo\n0.918265 0.292117 0.581577 Mo\n0.027326 0.795358 0.175722 Mo\n0.176630 0.668098 0.355984 Mo\n0.642081 0.212685 0.973692 Mo\n0.357499 0.787541 0.026662 Mo\n0.823338 0.332247 0.643157 Mo\n0.972393 0.205026 0.823514 Mo\n0.082856 0.708325 0.416869 Mo\n0.249975 0.834166 0.081634 Mo\n0.417214 0.708022 0.250350 Mo\n0.143593 0.787128 0.323702 Mo\n0.324299 0.667149 0.473569 Mo\n0.472289 0.794962 0.143298 Mo\n0.526546 0.454875 0.857475 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0.099003 0.121066 S\n0.483403 0.165668 0.215694 S\n0.249683 0.098272 0.553654 S\n0.016204 0.165713 0.622107 S\n0.285140 0.401001 0.017073 S\n0.946819 0.075974 0.249642 S\n0.622382 0.182538 0.285150 S\n0.377417 0.067244 0.715133 S\n0.363793 0.250008 0.363853 S\n0.054716 0.173851 0.749985 S\n0.446815 0.424031 0.053530 S\n0.983857 0.084458 0.377536 S\n0.135133 0.500031 0.135112 S\n0.122394 0.317465 0.515290 S\n0.750132 0.152305 0.445526 S\n0.515975 0.084591 0.784575 S\n0.215085 0.151468 0.877734 S\n0.784589 0.348360 0.122842 S\n0.483865 0.415541 0.215362 S\n0.250130 0.347702 0.554730 S\n0.877657 0.182748 0.484035 S\n0.864132 -0.000046 0.863850 S\n0.015980 0.415413 0.622932 S\n0.554796 0.076078 0.945478 S\n0.284870 0.651406 0.016565 S\n0.945375 0.326253 0.249717 S\n0.636183 0.250116 0.635932 S\n0.621415 0.432831 0.285231 S\n0.377660 0.317260 0.715010 S\n0.364142 0.500048 0.363657 S\n0.054777 0.423927 0.749787 S\n0.715436 0.098446 0.983691 S\n0.445430 0.673782 0.054719 S\n0.983403 0.334338 0.378347 S\n0.136354 0.750104 0.135883 S\n0.122932 0.567214 0.515841 S\n0.749693 0.401732 0.446733 S\n0.516205 0.334293 0.784945 S\n0.215421 0.401553 0.877483 S\n0.785059 0.598372 0.122292 S\n0.483900 0.665655 0.215080 S\n0.249771 0.597607 0.554834 S\n0.877407 0.432761 0.484098 S\n0.863794 0.250006 0.863852 S\n0.016802 0.665998 0.621147 S\n0.554722 0.326157 0.945374 S\n0.285044 0.901626 0.015787 S\n0.945779 0.576113 0.250082 S\n0.635824 0.499957 0.636424 S\n0.622128 0.682725 0.285124 S\n0.378348 0.567030 0.715485 S\n0.363977 0.749986 0.363798 S\n0.053492 0.674283 0.749753 S\n0.715094 0.348533 0.983600 S\n0.445761 0.923884 0.054546 S\n0.984020 0.584518 0.377337 S\n0.122139 0.817264 0.516046 S\n0.749985 0.652361 0.445324 S\n0.515472 0.584396 0.784958 S\n0.215249 0.651501 0.877593 S\n0.784884 0.848592 0.122183 S\n0.484019 0.915476 0.215419 S\n0.249983 0.847633 0.554777 S\n0.877362 0.682777 0.484197 S\n0.863693 0.499973 0.863994 S\n0.015475 0.915605 0.622536 S\n0.554451 0.576181 0.945581 S\n0.945442 0.826210 0.249865 S\n0.636361 0.749884 0.636316 S\n0.622925 0.932785 0.284699 S\n0.377367 0.817215 0.715320 S\n0.054438 0.923816 0.750311 S\n0.715774 0.598847 0.983041 S\n0.983901 0.834337 0.377716 S\n0.749779 0.902390 0.445267 S\n0.516795 0.833999 0.785146 S\n0.215760 0.901148 0.878444 S\n0.878346 0.932972 0.483603 S\n0.863980 0.750008 0.863750 S\n0.553503 0.825713 0.946894 S\n0.635121 0.999968 0.635233 S\n0.715266 0.848494 0.983601 S\n",
"nsites": 174,
"nelements": 3,
"elements": [
"K",
"Mo",
"S"
],
"chemical_system": "K-Mo-S",
"density": 4.656439969939946,
"density_atomic": 0.0474785295913488,
"volume": 3664.8144223848294,
"volume_molar": 12.683924316597436,
"formula_full": "K14 Mo72 S88",
"formula_reduced": "K7(Mo9S11)4",
"formula_anonymous": "A7B36C44",
"energy": -1337.54499873,
"energy_per_atom": -7.687040222586208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.28099873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.263000Z",
"spacegroup": 7
}
]
}