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{
"id": "mp-1221178",
"created_at": "2022-09-04T14:40:41.470523Z",
"structure_string": "Na28 Sn48\n1.0\n9.522039 0.000000 0.000000\n0.021765 13.766916 0.000000\n0.019259 0.094473 17.988699\nNa Sn\n28 48\ndirect\n0.817039 0.595066 0.487581 Na\n0.182961 0.404934 0.512419 Na\n0.816350 0.903631 0.012418 Na\n0.183650 0.096369 0.987582 Na\n0.444065 0.225561 0.418519 Na\n0.555935 0.774439 0.581481 Na\n0.446382 0.281344 0.077606 Na\n0.553618 0.718656 0.922394 Na\n0.732553 0.587607 0.278743 Na\n0.267447 0.412393 0.721257 Na\n0.732153 0.910763 0.219907 Na\n0.267847 0.089237 0.780093 Na\n0.823192 0.236124 0.477782 Na\n0.176808 0.763876 0.522218 Na\n0.814851 0.271946 0.020763 Na\n0.185149 0.728054 0.979237 Na\n0.444690 0.602400 0.424550 Na\n0.555310 0.397600 0.575450 Na\n0.445419 0.897208 0.075113 Na\n0.554581 0.102792 0.924887 Na\n0.732047 0.251333 0.249115 Na\n0.267953 0.748667 0.750885 Na\n0.860132 0.914814 0.490020 Na\n0.139868 0.085186 0.509980 Na\n0.850623 0.578938 0.008107 Na\n0.149377 0.421062 0.991893 Na\n0.401072 0.932212 0.447461 Na\n0.598928 0.067788 0.552539 Na\n0.649221 0.411938 0.400323 Sn\n0.350779 0.588062 0.599677 Sn\n0.649376 0.088532 0.100808 Sn\n0.350624 0.911468 0.899192 Sn\n0.283128 0.583713 0.260105 Sn\n0.716872 0.416287 0.739895 Sn\n0.284955 0.915911 0.240108 Sn\n0.715045 0.084089 0.759892 Sn\n0.942559 0.416144 0.341808 Sn\n0.057441 0.583856 0.658192 Sn\n0.942513 0.084136 0.157944 Sn\n0.057487 0.915864 0.842056 Sn\n0.100787 0.588168 0.390601 Sn\n0.899213 0.411832 0.609399 Sn\n0.099709 0.911320 0.110900 Sn\n0.900291 0.088680 0.889100 Sn\n0.115341 0.917167 0.373268 Sn\n0.884659 0.082833 0.626732 Sn\n0.123996 0.582629 0.124257 Sn\n0.876004 0.417371 0.875743 Sn\n0.941797 0.078232 0.325043 Sn\n0.058203 0.921768 0.674957 Sn\n0.938043 0.424771 0.173762 Sn\n0.061957 0.575229 0.826238 Sn\n0.475100 0.749340 0.250120 Sn\n0.524900 0.250660 0.749880 Sn\n0.650078 0.041055 0.372935 Sn\n0.349922 0.958945 0.627065 Sn\n0.641144 0.462225 0.123149 Sn\n0.358856 0.537775 0.876851 Sn\n0.289392 0.251283 0.250234 Sn\n0.710608 0.748717 0.749766 Sn\n0.478836 0.420407 0.261668 Sn\n0.521164 0.579593 0.738332 Sn\n0.476508 0.081106 0.238511 Sn\n0.523492 0.918894 0.761489 Sn\n0.937519 0.756559 0.333907 Sn\n0.062481 0.243441 0.666093 Sn\n0.937202 0.741307 0.164880 Sn\n0.062798 0.258693 0.835120 Sn\n0.644020 0.799076 0.384075 Sn\n0.355980 0.200924 0.615925 Sn\n0.639727 0.696760 0.115455 Sn\n0.360273 0.303240 0.884545 Sn\n0.107406 0.244236 0.379949 Sn\n0.892594 0.755764 0.620051 Sn\n0.105343 0.256643 0.121400 Sn\n0.894657 0.743357 0.878600 Sn\n",
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"elements": [
"Na",
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],
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"density": 4.465754282275814,
"density_atomic": 0.03222902882775274,
"volume": 2358.1225610669235,
"volume_molar": 18.685455252732513,
"formula_full": "Na28 Sn48",
"formula_reduced": "Na7Sn12",
"formula_anonymous": "A7B12",
"energy": -242.04793414,
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"updated_at": "2021-11-28T01:35:08.565000Z",
"spacegroup": 2
},
{
"id": "mp-706342",
"created_at": "2022-09-04T14:41:19.050191Z",
"structure_string": "Na4 Ca34 V4 P28 O112\n1.0\n10.440626 0.000000 0.000000\n-5.204410 12.847732 0.000000\n-0.005204 -4.250410 17.575638\nNa Ca V P O\n4 34 4 28 112\ndirect\n0.850028 0.719828 0.088894 Na\n0.814418 0.629528 0.269189 Na\n0.401198 0.219714 0.140358 Na\n0.067616 0.129383 0.022843 Na\n0.279214 0.000307 0.898922 Ca\n0.515624 0.002121 0.688590 Ca\n0.704837 0.999468 0.913241 Ca\n0.349739 0.720031 0.590973 Ca\n0.070930 0.718457 0.891266 Ca\n0.976154 0.501630 0.649272 Ca\n0.658373 0.718912 0.880768 Ca\n0.193190 0.398399 0.538363 Ca\n0.910547 0.399792 0.833968 Ca\n0.237473 0.503763 0.938917 Ca\n0.540270 0.501586 0.663944 Ca\n0.899013 0.220130 0.639720 Ca\n0.494889 0.399640 0.828131 Ca\n0.311029 0.220228 0.629482 Ca\n0.775462 0.002254 0.398340 Ca\n0.121515 0.222120 0.837459 Ca\n0.015142 0.997359 0.189139 Ca\n0.213311 0.002998 0.412895 Ca\n0.737877 0.899041 0.583885 Ca\n0.566002 0.721886 0.390890 Ca\n0.155231 0.899368 0.577826 Ca\n0.955720 0.898360 0.788531 Ca\n0.472209 0.497956 0.146203 Ca\n0.165704 0.721640 0.381144 Ca\n0.692506 0.399948 0.038996 Ca\n0.408819 0.396262 0.331739 Ca\n0.733782 0.498660 0.440202 Ca\n0.042616 0.500953 0.161471 Ca\n0.995079 0.397739 0.326850 Ca\n0.804434 0.220000 0.131067 Ca\n0.618014 0.218448 0.339828 Ca\n0.238217 0.899185 0.083765 Ca\n0.653699 0.896627 0.077569 Ca\n0.455316 0.899015 0.287672 Ca\n0.596009 0.192927 0.865729 V\n0.096998 0.193169 0.365177 V\n0.846722 0.693529 0.616379 V\n0.346800 0.692706 0.114872 V\n0.946126 0.891803 0.981742 P\n0.370154 0.289016 0.961434 P\n0.661165 0.287802 0.704864 P\n0.900774 0.288268 0.978396 P\n0.446864 0.893777 0.482492 P\n0.167480 0.787934 0.711003 P\n0.376714 0.787864 0.954830 P\n0.637707 0.787914 0.728375 P\n0.870595 0.287828 0.460909 P\n0.161489 0.288122 0.204213 P\n0.196759 0.393524 0.732202 P\n0.399818 0.288106 0.478257 P\n0.032273 0.102856 0.522278 P\n0.819463 0.103166 0.774444 P\n0.668594 0.787933 0.211311 P\n0.303061 0.102845 0.754904 P\n0.876983 0.788549 0.454671 P\n0.137516 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0.531654 O\n0.288857 0.672968 0.912375 O\n0.561355 0.672959 0.735792 O\n0.409557 0.565013 0.571637 O\n0.004255 0.541513 0.940510 O\n0.815810 0.358638 0.698933 O\n0.908184 0.332855 0.547275 O\n0.140512 0.431620 0.669027 O\n0.014991 0.296510 0.425010 O\n0.151064 0.295420 0.293827 O\n0.501896 0.564155 0.918771 O\n0.148997 0.431335 0.811050 O\n0.357576 0.431485 0.735641 O\n0.678828 0.541563 0.798470 O\n0.763023 0.173025 0.437884 O\n0.279245 0.297185 0.428618 O\n0.127804 0.172565 0.159481 O\n0.402458 0.359003 0.558635 O\n0.034830 0.331937 0.939055 O\n0.105471 0.223006 0.559330 O\n0.897813 0.223318 0.779232 O\n0.134508 0.268932 0.711396 O\n0.918657 0.084082 0.299759 O\n0.318505 0.357967 0.920558 O\n0.557688 0.332601 0.680316 O\n0.031787 0.083718 0.433018 O\n0.175503 0.085517 0.310159 O\n0.879426 0.064641 0.541875 O\n0.541028 0.931336 0.419103 O\n0.361881 0.173166 0.486261 O\n0.331581 0.223142 0.773151 O\n0.035308 0.937098 0.059736 O\n0.787931 0.041684 0.690417 O\n0.787301 0.860177 0.173154 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"elements": [
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"V",
"P",
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"density": 3.041059396215462,
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"volume_molar": 7.80088042764083,
"formula_full": "Na4 Ca34 V4 P28 O112",
"formula_reduced": "Na2Ca17V2(PO4)14",
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"updated_at": "2021-11-28T01:35:17.579000Z",
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},
{
"id": "mp-1245213",
"created_at": "2022-09-04T14:43:23.173315Z",
"structure_string": "Zn50 S50\n1.0\n13.355616 0.384137 0.836346\n0.328483 14.088752 0.199336\n0.812758 0.181746 12.590336\nZn S\n50 50\ndirect\n0.472200 0.504319 0.866015 Zn\n0.385436 0.140676 0.776850 Zn\n0.674467 0.330444 0.850539 Zn\n0.471457 0.092265 0.595979 Zn\n0.948479 0.889962 0.301012 Zn\n0.860305 0.608296 0.544602 Zn\n0.957665 0.159773 0.879217 Zn\n0.656738 0.709462 0.949528 Zn\n0.988060 0.352398 0.070921 Zn\n0.102542 0.169858 0.719001 Zn\n0.520484 0.326594 0.325946 Zn\n0.791098 0.545935 0.826884 Zn\n0.477666 0.070126 0.972187 Zn\n0.043816 0.109774 0.218653 Zn\n0.140936 0.652767 0.404299 Zn\n0.569741 0.311335 0.123426 Zn\n0.366993 0.255703 0.596722 Zn\n0.788213 0.134449 0.253687 Zn\n0.586026 0.082103 0.126088 Zn\n0.080891 0.901770 0.620189 Zn\n0.366997 0.806146 0.386842 Zn\n0.623065 0.877572 0.288040 Zn\n0.942708 0.059019 0.528303 Zn\n0.540952 0.923629 0.543550 Zn\n0.264991 0.367096 0.297943 Zn\n0.146394 0.116105 0.916607 Zn\n0.113499 0.825844 0.887650 Zn\n0.664288 0.467170 0.675220 Zn\n0.557265 0.260134 0.581217 Zn\n0.614209 0.951826 0.910227 Zn\n0.259520 0.691941 0.184176 Zn\n0.306007 0.641350 0.623721 Zn\n0.488195 0.985643 0.764928 Zn\n0.869025 0.525318 0.134002 Zn\n0.446490 0.194319 0.202561 Zn\n0.633707 0.763984 0.721238 Zn\n0.695639 0.437080 0.383527 Zn\n0.039490 0.576216 0.719505 Zn\n0.192111 0.415160 0.532945 Zn\n0.619749 0.543559 0.100472 Zn\n0.406487 0.544538 0.367471 Zn\n0.002347 0.258049 0.455296 Zn\n0.233565 0.432543 0.795760 Zn\n0.812882 0.796756 0.369221 Zn\n0.252542 0.225431 0.113064 Zn\n0.611328 0.688930 0.459017 Zn\n0.982387 0.491219 0.320984 Zn\n0.156125 0.553088 0.988190 Zn\n0.304766 0.802937 0.972214 Zn\n0.297529 0.888406 0.722444 Zn\n0.612909 0.609015 0.805272 S\n0.922141 0.146330 0.355452 S\n0.472276 0.928684 0.373976 S\n0.957225 0.871378 0.972298 S\n0.332044 0.365615 0.108837 S\n0.287540 0.191389 0.285159 S\n0.565088 0.489621 0.276322 S\n0.163716 0.709432 0.031471 S\n0.625813 0.174955 0.863384 S\n0.163050 0.575270 0.570848 S\n0.466278 0.832648 0.707153 S\n0.731693 0.080809 0.924631 S\n0.371136 0.380388 0.446385 S\n0.241525 0.936799 0.898870 S\n0.342005 0.554590 0.767220 S\n0.684160 0.811188 0.542596 S\n0.077477 0.954036 0.171876 S\n0.844235 0.417960 0.272262 S\n0.321303 0.151088 0.955251 S\n0.965833 0.641245 0.391437 S\n0.858017 0.284743 0.992381 S\n0.720349 0.831717 0.847952 S\n0.853230 0.060241 0.811319 S\n0.042755 0.490552 0.130140 S\n0.578620 0.423105 0.988588 S\n0.161952 0.052590 0.591443 S\n0.653325 0.275125 0.420375 S\n0.095502 0.379317 0.396252 S\n0.804668 0.399940 0.749589 S\n0.703584 0.548895 0.516131 S\n0.749844 0.247291 0.120772 S\n0.778814 0.589892 0.011329 S\n0.691130 0.726345 0.285868 S\n0.430131 0.671251 0.478051 S\n0.213353 0.794557 0.329129 S\n0.088400 0.212075 0.081015 S\n0.539906 0.706448 0.102728 S\n0.208650 0.308562 0.678080 S\n0.957696 0.194994 0.617784 S\n0.993866 0.992002 0.037639 S\n0.257642 0.551045 0.289614 S\n0.168659 0.784429 0.704918 S\n0.311609 -0.000007 0.581273 S\n0.713607 0.002767 0.202429 S\n0.887688 0.649815 0.710414 S\n0.538947 0.360701 0.724396 S\n0.070542 0.481681 0.861406 S\n0.944724 0.903682 0.537748 S\n0.310712 0.453454 0.976563 S\n0.401343 0.688261 0.045462 S\n",
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"elements": [
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},
{
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"created_at": "2022-09-04T14:39:15.787141Z",
"structure_string": "B4 C96 Br4 N24 F48\n1.0\n0.000000 -10.993495 0.000000\n-11.180704 0.000000 1.023381\n0.000021 0.000000 -19.177555\nB C Br N F\n4 96 4 24 48\ndirect\n0.776279 0.490801 0.762919 B\n0.223721 0.509199 0.237081 B\n0.276279 0.509199 0.737081 B\n0.723721 0.490801 0.262919 B\n0.435439 0.852994 0.449890 C\n0.564561 0.147006 0.550110 C\n0.935439 0.147006 0.050110 C\n0.064561 0.852994 0.949890 C\n0.930216 0.729743 0.874569 C\n0.069784 0.270257 0.125431 C\n0.430216 0.270257 0.625431 C\n0.569784 0.729743 0.374569 C\n0.471620 0.773968 0.731341 C\n0.528380 0.226032 0.268659 C\n0.971620 0.226032 0.768659 C\n0.028380 0.773968 0.231341 C\n0.838246 0.800009 0.522270 C\n0.161754 0.199991 0.477730 C\n0.338246 0.199991 0.977730 C\n0.661754 0.800009 0.022270 C\n0.822643 0.585336 0.585678 C\n0.177357 0.414664 0.414322 C\n0.322643 0.414664 0.914322 C\n0.677357 0.585336 0.085678 C\n0.436552 0.638029 0.456728 C\n0.563448 0.361971 0.543272 C\n0.936552 0.361971 0.043272 C\n0.063448 0.638029 0.956728 C\n0.921886 0.337946 0.800957 C\n0.078114 0.662054 0.199043 C\n0.421886 0.662054 0.699043 C\n0.578114 0.337946 0.300957 C\n0.853442 0.688859 0.815384 C\n0.146558 0.311141 0.184616 C\n0.353442 0.311141 0.684616 C\n0.646558 0.688859 0.315384 C\n0.648881 0.689252 0.982610 C\n0.351119 0.310748 0.017390 C\n0.148881 0.310748 0.517390 C\n0.851119 0.689252 0.482610 C\n0.811987 0.492888 0.633825 C\n0.188013 0.507112 0.366175 C\n0.311987 0.507112 0.866175 C\n0.688013 0.492888 0.133825 C\n0.974947 0.842408 0.897905 C\n0.025053 0.157592 0.102095 C\n0.474947 0.157592 0.602095 C\n0.525053 0.842408 0.397905 C\n0.543822 0.862223 0.705760 C\n0.456178 0.137777 0.294240 C\n0.043822 0.137777 0.794240 C\n0.956178 0.862223 0.205760 C\n0.391974 0.751093 0.479617 C\n0.608026 0.248907 0.520383 C\n0.891974 0.248907 0.020383 C\n0.108026 0.751093 0.979617 C\n0.437680 0.782912 0.804058 C\n0.562320 0.217088 0.195942 C\n0.937680 0.217088 0.695942 C\n0.062320 0.782912 0.304058 C\n0.478481 0.878780 0.849026 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C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 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{
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"structure_string": "Cd32 As16 I24\n1.0\n13.308552 0.000000 0.000000\n0.000000 13.308552 0.000000\n0.000000 0.000000 13.308552\nCd As I\n32 16 24\ndirect\n0.033963 0.000898 0.256056 Cd\n0.256056 0.033963 0.000898 Cd\n0.000898 0.256056 0.033963 Cd\n0.499102 0.743944 0.533963 Cd\n0.756056 0.466037 0.999102 Cd\n0.999102 0.756056 0.466037 Cd\n0.243944 0.966037 0.500898 Cd\n0.743944 0.533963 0.499102 Cd\n0.500898 0.243944 0.966037 Cd\n0.533963 0.499102 0.743944 Cd\n0.966037 0.500898 0.243944 Cd\n0.466037 0.999102 0.756056 Cd\n0.966037 0.999102 0.743944 Cd\n0.743944 0.966037 0.999102 Cd\n0.999102 0.743944 0.966037 Cd\n0.500898 0.256056 0.466037 Cd\n0.243944 0.533963 0.000898 Cd\n0.000898 0.243944 0.533963 Cd\n0.756056 0.033963 0.499102 Cd\n0.256056 0.466037 0.500898 Cd\n0.499102 0.756056 0.033963 Cd\n0.466037 0.500898 0.256056 Cd\n0.033963 0.499102 0.756056 Cd\n0.533963 0.000898 0.243944 Cd\n0.221433 0.221433 0.221433 Cd\n0.278567 0.778567 0.721433 Cd\n0.721433 0.278567 0.778567 Cd\n0.778567 0.721433 0.278567 Cd\n0.778567 0.778567 0.778567 Cd\n0.721433 0.221433 0.278567 Cd\n0.278567 0.721433 0.221433 Cd\n0.221433 0.278567 0.721433 Cd\n0.108287 0.108287 0.108287 As\n0.391713 0.891713 0.608287 As\n0.608287 0.391713 0.891713 As\n0.891713 0.608287 0.391713 As\n0.891713 0.891713 0.891713 As\n0.608287 0.108287 0.391713 As\n0.391713 0.608287 0.108287 As\n0.108287 0.391713 0.608287 As\n0.446563 0.446563 0.446563 As\n0.053437 0.553437 0.946563 As\n0.946563 0.053437 0.553437 As\n0.553437 0.946563 0.053437 As\n0.553437 0.553437 0.553437 As\n0.946563 0.446563 0.053437 As\n0.053437 0.946563 0.446563 As\n0.446563 0.053437 0.946563 As\n0.186113 0.438151 0.262123 I\n0.262123 0.186113 0.438151 I\n0.438151 0.262123 0.186113 I\n0.061849 0.737877 0.686113 I\n0.762123 0.313887 0.561849 I\n0.561849 0.762123 0.313887 I\n0.237877 0.813887 0.938151 I\n0.737877 0.686113 0.061849 I\n0.938151 0.237877 0.813887 I\n0.686113 0.061849 0.737877 I\n0.813887 0.938151 0.237877 I\n0.313887 0.561849 0.762123 I\n0.813887 0.561849 0.737877 I\n0.737877 0.813887 0.561849 I\n0.561849 0.737877 0.813887 I\n0.938151 0.262123 0.313887 I\n0.237877 0.686113 0.438151 I\n0.438151 0.237877 0.686113 I\n0.762123 0.186113 0.061849 I\n0.262123 0.313887 0.938151 I\n0.061849 0.762123 0.186113 I\n0.313887 0.938151 0.262123 I\n0.186113 0.061849 0.762123 I\n0.686113 0.438151 0.237877 I\n",
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"formula_full": "Cd32 As16 I24",
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{
"id": "mp-1211982",
"created_at": "2022-09-04T14:42:39.044354Z",
"structure_string": "Lu4 Nb24 Cl52 O12\n1.0\n9.347425 0.000000 -0.000000\n-0.000000 9.347425 -0.000000\n-4.673712 -4.673712 26.970120\nLu Nb Cl O\n4 24 52 12\ndirect\n0.094310 0.094310 0.188620 Lu\n0.344310 0.844310 0.688620 Lu\n0.155690 0.655690 0.311380 Lu\n0.905690 0.905690 0.811380 Lu\n0.356863 0.296725 0.431714 Nb\n0.074851 0.134989 0.431714 Nb\n0.384989 0.106863 0.931714 Nb\n0.893137 0.615011 0.068286 Nb\n0.546725 0.824851 0.931714 Nb\n0.175149 0.453275 0.068286 Nb\n0.865011 0.925149 0.568286 Nb\n0.703275 0.643137 0.568286 Nb\n0.178651 0.752910 0.126383 Nb\n0.947732 0.373474 0.126383 Nb\n0.623474 0.928651 0.626383 Nb\n0.071349 0.376526 0.373617 Nb\n0.002910 0.697732 0.626383 Nb\n0.302268 0.997090 0.373617 Nb\n0.626526 0.052268 0.873617 Nb\n0.247090 0.821349 0.873617 Nb\n0.285335 0.250142 0.319825 Nb\n0.034490 0.069683 0.319825 Nb\n0.319683 0.035335 0.819825 Nb\n0.964665 0.680317 0.180175 Nb\n0.500142 0.784490 0.819825 Nb\n0.215510 0.499858 0.180175 Nb\n0.930317 0.965510 0.680175 Nb\n0.749858 0.714665 0.680175 Nb\n0.388303 0.375000 0.250000 Cl\n0.861697 0.875000 0.250000 Cl\n0.125000 0.138303 0.750000 Cl\n0.625000 0.611697 0.750000 Cl\n0.502654 0.377184 0.374899 Cl\n0.872244 0.997714 0.374899 Cl\n0.247714 0.252654 0.874899 Cl\n0.747346 0.752286 0.125101 Cl\n0.627184 0.622244 0.874899 Cl\n0.377756 0.372816 0.125101 Cl\n0.002286 0.127756 0.625101 Cl\n0.622816 0.497346 0.625101 Cl\n0.387311 0.714562 0.191646 Cl\n0.804335 0.477084 0.191646 Cl\n0.727084 0.137311 0.691646 Cl\n0.862689 0.272916 0.308354 Cl\n0.964562 0.554335 0.691646 Cl\n0.445665 0.035438 0.308354 Cl\n0.522916 0.195665 0.808354 Cl\n0.285438 0.612689 0.808354 Cl\n0.051165 0.216367 0.060066 Cl\n0.008901 0.843699 0.060066 Cl\n0.093699 0.801165 0.560066 Cl\n0.198835 0.906301 0.439934 Cl\n0.466367 0.758901 0.560066 Cl\n0.241099 0.533633 0.439934 Cl\n0.156301 0.991099 0.939934 Cl\n0.783633 0.948835 0.939934 Cl\n0.329991 0.663786 0.063270 Cl\n0.733279 0.399484 0.063270 Cl\n0.649484 0.079991 0.563270 Cl\n0.920009 0.350516 0.436730 Cl\n0.913786 0.483279 0.563270 Cl\n0.516721 0.086214 0.436730 Cl\n0.600516 0.266721 0.936730 Cl\n0.336214 0.670009 0.936730 Cl\n0.326132 0.326132 0.000000 Cl\n0.673868 0.673868 0.000000 Cl\n0.923868 0.076132 0.500000 Cl\n0.576132 0.423868 0.500000 Cl\n0.251729 0.251729 0.503458 Cl\n0.501729 0.001729 0.003458 Cl\n0.998271 0.498271 0.996542 Cl\n0.748271 0.748271 0.496542 Cl\n0.411814 0.733347 0.358295 Cl\n0.946481 0.624948 0.358295 Cl\n0.874948 0.161814 0.858295 Cl\n0.838186 0.125052 0.141705 Cl\n0.983347 0.696481 0.858295 Cl\n0.303519 0.016653 0.141705 Cl\n0.375052 0.053519 0.641705 Cl\n0.266653 0.588186 0.641705 Cl\n0.104686 0.315643 0.177632 O\n0.072947 0.861990 0.177632 O\n0.111990 0.854686 0.677632 O\n0.145314 0.888010 0.322368 O\n0.565643 0.822947 0.677632 O\n0.177053 0.434357 0.322368 O\n0.138010 0.927053 0.822368 O\n0.684357 0.895314 0.822368 O\n0.133068 0.133068 0.266136 O\n0.383068 0.883068 0.766136 O\n0.116932 0.616932 0.233864 O\n0.866932 0.866932 0.733864 O\n",
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"formula_full": "Lu4 Nb24 Cl52 O12",
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},
{
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"elements": [
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -440.80126009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.351922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.701000Z",
"spacegroup": 2
},
{
"id": "mp-651106",
"created_at": "2022-09-04T14:47:43.107592Z",
"structure_string": "Fe4 Sb8 W4 C32 Se8 O32 F48\n1.0\n12.485123 0.000000 0.000000\n0.000000 12.238160 0.000000\n0.000000 0.711817 15.409656\nFe Sb W C Se O F\n4 8 4 32 8 32 48\ndirect\n0.461473 0.620837 0.688734 Fe\n0.961473 0.879163 0.311266 Fe\n0.038527 0.120837 0.688734 Fe\n0.538527 0.379163 0.311266 Fe\n0.527536 0.195965 0.608862 Sb\n0.768350 0.520238 0.053978 Sb\n0.972464 0.695965 0.608862 Sb\n0.231650 0.479762 0.946022 Sb\n0.472464 0.804035 0.391138 Sb\n0.268350 0.979762 0.946022 Sb\n0.027536 0.304035 0.391138 Sb\n0.731650 0.020238 0.053978 Sb\n0.080600 0.720120 0.214854 W\n0.580600 0.779880 0.785146 W\n0.919400 0.279880 0.785146 W\n0.419400 0.220120 0.214854 W\n0.354860 0.372681 0.237214 C\n0.158930 0.078542 0.631813 C\n0.170171 0.655562 0.322116 C\n0.944295 0.443836 0.820523 C\n0.030590 0.989762 0.751125 C\n0.765835 0.295752 0.844760 C\n0.544078 0.727354 0.915554 C\n0.530590 0.510238 0.248875 C\n0.341070 0.578542 0.631813 C\n0.044078 0.772646 0.084446 C\n0.265835 0.204248 0.155240 C\n0.645140 0.627319 0.762786 C\n0.555705 0.943836 0.820523 C\n0.444295 0.056164 0.179477 C\n0.055705 0.556164 0.179477 C\n0.947649 0.086392 0.600767 C\n0.841070 0.921458 0.368187 C\n0.658930 0.421458 0.368187 C\n0.829829 0.344438 0.677884 C\n0.234165 0.704248 0.155240 C\n0.145140 0.872681 0.237214 C\n0.734165 0.795752 0.844760 C\n0.969410 0.010238 0.248875 C\n0.329829 0.155562 0.322116 C\n0.670171 0.844438 0.677884 C\n0.447649 0.413608 0.399233 C\n0.455922 0.272646 0.084446 C\n0.552351 0.586392 0.600767 C\n0.854860 0.127319 0.762786 C\n0.052351 0.913608 0.399233 C\n0.955922 0.227354 0.915554 C\n0.469410 0.489762 0.751125 C\n0.371352 0.732626 0.788149 Se\n0.438106 0.812968 0.657846 Se\n0.938106 0.687032 0.342154 Se\n0.871352 0.767374 0.211851 Se\n0.628648 0.267374 0.211851 Se\n0.561894 0.187032 0.342154 Se\n0.061894 0.312968 0.657846 Se\n0.128648 0.232626 0.788149 Se\n0.316904 0.698975 0.124111 O\n0.475460 0.298981 0.014208 O\n0.521848 0.591314 0.209672 O\n0.951450 0.533197 0.838425 O\n0.478152 0.408686 0.790328 O\n0.701527 0.552059 0.757991 O\n0.021848 0.908686 0.790328 O\n0.975460 0.201019 0.985792 O\n0.279744 0.118439 0.378277 O\n0.613438 0.566956 0.548485 O\n0.734628 0.449949 0.402286 O\n0.720256 0.881561 0.621723 O\n0.886562 0.066956 0.548485 O\n0.183096 0.198975 0.124111 O\n0.548550 0.033197 0.838425 O\n0.220256 0.618439 0.378277 O\n0.234628 0.050051 0.597714 O\n0.765372 0.949949 0.402286 O\n0.816904 0.801025 0.875889 O\n0.451450 0.966803 0.161575 O\n0.113438 0.933044 0.451515 O\n0.779744 0.381561 0.621723 O\n0.798473 0.052059 0.757991 O\n0.298473 0.447941 0.242009 O\n0.265372 0.550051 0.597714 O\n0.048550 0.466803 0.161575 O\n0.386562 0.433044 0.451515 O\n0.978152 0.091314 0.209672 O\n0.524540 0.701019 0.985792 O\n0.201527 0.947941 0.242009 O\n0.683096 0.301025 0.875889 O\n0.024540 0.798981 0.014208 O\n0.444349 0.176871 0.504609 F\n0.832820 0.393586 0.006146 F\n0.472384 0.959824 0.366534 F\n0.294853 0.350881 0.901622 F\n0.205147 0.850881 0.901622 F\n0.346463 0.813902 0.462913 F\n0.135141 0.059087 0.928516 F\n0.308097 0.025712 0.829187 F\n0.555651 0.823129 0.495391 F\n0.167180 0.606414 0.993854 F\n0.027616 0.459824 0.366534 F\n0.618511 0.215581 0.707916 F\n0.705147 0.649119 0.098378 F\n0.794853 0.149119 0.098378 F\n0.027490 0.147424 0.413594 F\n0.191903 0.525712 0.829187 F\n0.055651 0.676871 0.504609 F\n0.723185 0.565521 0.938094 F\n0.901443 0.597844 0.038768 F\n0.846463 0.686098 0.537087 F\n0.400719 0.208623 0.677855 F\n0.691903 0.974288 0.170813 F\n0.472510 0.647424 0.413594 F\n0.599281 0.791377 0.322145 F\n0.808097 0.474288 0.170813 F\n0.776815 0.065521 0.938094 F\n0.098557 0.402156 0.961232 F\n0.653537 0.186098 0.537087 F\n0.864859 0.940913 0.071484 F\n0.118511 0.284419 0.292084 F\n0.223185 0.934479 0.061906 F\n0.332820 0.106414 0.993854 F\n0.099281 0.708623 0.677855 F\n0.944349 0.323129 0.495391 F\n0.381489 0.784419 0.292084 F\n0.667180 0.893586 0.006146 F\n0.635141 0.440913 0.071484 F\n0.598557 0.097844 0.038768 F\n0.276815 0.434479 0.061906 F\n0.153537 0.313902 0.462913 F\n0.401443 0.902156 0.961232 F\n0.527616 0.040176 0.633466 F\n0.972384 0.540176 0.633466 F\n0.881489 0.715581 0.707916 F\n0.900719 0.291377 0.322145 F\n0.364859 0.559087 0.928516 F\n0.527490 0.352576 0.586406 F\n0.972510 0.852576 0.586406 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Fe",
"Sb",
"W",
"C",
"Se",
"O",
"F"
],
"chemical_system": "C-F-Fe-O-Sb-Se-W",
"density": 3.083908668975032,
"density_atomic": 0.05776130710773752,
"volume": 2354.5173544346935,
"volume_molar": 10.42590803696216,
"formula_full": "Fe4 Sb8 W4 C32 Se8 O32 F48",
"formula_reduced": "FeSb2WC8Se2(O2F3)4",
"formula_anonymous": "ABC2D2E8F8G12",
"energy": -901.17044493,
"energy_per_atom": -6.626253271544118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -826.45844493,
"band_gap": 2.2688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.904000Z",
"spacegroup": 14
}
]
}