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{
"id": "mp-1205281",
"created_at": "2022-09-04T14:40:40.883801Z",
"structure_string": "Cu12 Mo2 C40 S8 N10 Cl18\n1.0\n5.255724 -9.224080 0.000000\n5.255724 9.224080 0.000000\n0.000000 0.000000 19.603763\nCu Mo C S N Cl\n12 2 40 8 10 18\ndirect\n0.000949 0.241322 0.060270 Cu\n0.241322 0.000949 0.060270 Cu\n0.760410 0.760410 0.059541 Cu\n0.999051 0.758678 0.560270 Cu\n0.758678 0.999051 0.560270 Cu\n0.239590 0.239590 0.559541 Cu\n0.795298 0.000948 0.202318 Cu\n0.206737 0.206737 0.201954 Cu\n0.000948 0.795298 0.202318 Cu\n0.204702 0.999052 0.702318 Cu\n0.793263 0.793263 0.701954 Cu\n0.999052 0.204702 0.702318 Cu\n0.999960 0.999960 0.122017 Mo\n0.000040 0.000040 0.622017 Mo\n0.985819 0.333828 0.430521 C\n0.333828 0.985819 0.430521 C\n0.635802 0.635802 0.428927 C\n0.014181 0.666172 0.930521 C\n0.666172 0.014181 0.930521 C\n0.364198 0.364198 0.928927 C\n0.997962 0.235086 0.379443 C\n0.235086 0.997962 0.379443 C\n0.760300 0.760300 0.390914 C\n0.002038 0.764914 0.879443 C\n0.764914 0.002038 0.879443 C\n0.239700 0.239700 0.890914 C\n0.899224 0.335202 0.370869 C\n0.436551 0.101284 0.381625 C\n0.664052 0.563758 0.370217 C\n0.335202 0.899224 0.370869 C\n0.101284 0.436551 0.381625 C\n0.563758 0.664052 0.370217 C\n0.100776 0.664798 0.870869 C\n0.563449 0.898716 0.881625 C\n0.335948 0.436242 0.870217 C\n0.664798 0.100776 0.870869 C\n0.898716 0.563449 0.881625 C\n0.436242 0.335948 0.870217 C\n0.340196 0.570230 0.123006 C\n0.229840 0.657829 0.130291 C\n0.431312 0.770764 0.127512 C\n0.570230 0.340196 0.123006 C\n0.657829 0.229840 0.130291 C\n0.770764 0.431312 0.127512 C\n0.659804 0.429770 0.623006 C\n0.770160 0.342171 0.630291 C\n0.568688 0.229236 0.627512 C\n0.429770 0.659804 0.623006 C\n0.342171 0.770160 0.630291 C\n0.229236 0.568688 0.627512 C\n0.337653 0.661648 0.180467 C\n0.661648 0.337653 0.180467 C\n0.662347 0.338352 0.680467 C\n0.338352 0.662347 0.680467 C\n0.000098 0.000098 0.238219 S\n0.999902 0.999902 0.738219 S\n0.798579 0.999984 0.085034 S\n0.202975 0.202975 0.084819 S\n0.999984 0.798579 0.085034 S\n0.201421 0.000016 0.585034 S\n0.797025 0.797025 0.584819 S\n0.000016 0.201421 0.585034 S\n0.011963 0.339618 0.324882 N\n0.339618 0.011963 0.324882 N\n0.686849 0.686849 0.325854 N\n0.988037 0.660382 0.824882 N\n0.660382 0.988037 0.824882 N\n0.313151 0.313151 0.825854 N\n0.330104 0.671810 0.073916 N\n0.671810 0.330104 0.073916 N\n0.669896 0.328190 0.573916 N\n0.328190 0.669896 0.573916 N\n0.995252 0.328668 0.964462 Cl\n0.328668 0.995252 0.964462 Cl\n0.666157 0.666157 0.964372 Cl\n0.004748 0.671332 0.464462 Cl\n0.671332 0.004748 0.464462 Cl\n0.333843 0.333843 0.464372 Cl\n0.648063 0.999793 0.273591 Cl\n0.357283 0.357283 0.271790 Cl\n0.999793 0.648063 0.273591 Cl\n0.351937 0.000207 0.773591 Cl\n0.642717 0.642717 0.771790 Cl\n0.000207 0.351937 0.773591 Cl\n0.999535 0.320864 0.164538 Cl\n0.320864 0.999535 0.164538 Cl\n0.678699 0.678699 0.163767 Cl\n0.000465 0.679136 0.664538 Cl\n0.679136 0.000465 0.664538 Cl\n0.321301 0.321301 0.663767 Cl\n",
"nsites": 90,
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"elements": [
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"Mo",
"C",
"S",
"N",
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],
"chemical_system": "C-Cl-Cu-Mo-N-S",
"density": 2.157500173021674,
"density_atomic": 0.04734972476337599,
"volume": 1900.7502250491032,
"volume_molar": 12.718428227608197,
"formula_full": "Cu12 Mo2 C40 S8 N10 Cl18",
"formula_reduced": "Cu6MoC20S4N5Cl9",
"formula_anonymous": "AB4C5D6E9F20",
"energy": -491.47048367,
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"updated_at": "2021-11-28T01:35:02.510000Z",
"spacegroup": 36
},
{
"id": "mp-1197776",
"created_at": "2022-09-04T14:44:41.361487Z",
"structure_string": "Fe4 Te12 S12 Cl12 O36 F72\n1.0\n16.058292 0.000000 0.000000\n0.000000 9.790239 0.000000\n0.000000 7.107342 17.349139\nFe Te S Cl O F\n4 12 12 12 36 72\ndirect\n0.848644 0.244473 0.258196 Fe\n0.651356 0.244473 0.758196 Fe\n0.151356 0.755527 0.741804 Fe\n0.348644 0.755527 0.241804 Fe\n0.978686 0.296897 0.396021 Te\n0.521314 0.296897 0.896021 Te\n0.021314 0.703103 0.603979 Te\n0.478686 0.703103 0.103979 Te\n0.015374 0.148496 0.164016 Te\n0.484626 0.148496 0.664016 Te\n0.984626 0.851504 0.835984 Te\n0.515375 0.851504 0.335984 Te\n0.858278 0.628617 0.144973 Te\n0.641722 0.628617 0.644973 Te\n0.141722 0.371383 0.855027 Te\n0.358278 0.371383 0.355027 Te\n0.824273 0.882595 0.381816 S\n0.675727 0.882595 0.881816 S\n0.175727 0.117405 0.618184 S\n0.324273 0.117405 0.118184 S\n0.704958 0.228120 0.118228 S\n0.795042 0.228120 0.618228 S\n0.295042 0.771880 0.881772 S\n0.204958 0.771880 0.381772 S\n0.671261 0.300301 0.357484 S\n0.828739 0.300301 0.857484 S\n0.328739 0.699699 0.642516 S\n0.171261 0.699699 0.142516 S\n0.777684 0.701121 0.375339 Cl\n0.722316 0.701121 0.875339 Cl\n0.222316 0.298879 0.624661 Cl\n0.277684 0.298879 0.124661 Cl\n0.700846 0.016381 0.134908 Cl\n0.799154 0.016381 0.634908 Cl\n0.299154 0.983619 0.865092 Cl\n0.200846 0.983619 0.365092 Cl\n0.619007 0.166148 0.453943 Cl\n0.880993 0.166148 0.953943 Cl\n0.380993 0.833852 0.546057 Cl\n0.119007 0.833852 0.046057 Cl\n0.925915 0.199107 0.340400 O\n0.574085 0.199107 0.840400 O\n0.074085 0.800893 0.659600 O\n0.425915 0.800893 0.159600 O\n0.911799 0.219724 0.178150 O\n0.588201 0.219724 0.678150 O\n0.088201 0.780276 0.821850 O\n0.411799 0.780276 0.321850 O\n0.836913 0.451085 0.226509 O\n0.663087 0.451085 0.726509 O\n0.163087 0.548915 0.773491 O\n0.336913 0.548915 0.273491 O\n0.819538 0.999389 0.306088 O\n0.680462 0.999389 0.806088 O\n0.180462 0.000611 0.693912 O\n0.319538 0.000611 0.193912 O\n0.795917 0.903134 0.448739 O\n0.704083 0.903134 0.948739 O\n0.204083 0.096866 0.551261 O\n0.295917 0.096866 0.051261 O\n0.734162 0.243232 0.187800 O\n0.765838 0.243232 0.687800 O\n0.265838 0.756768 0.812200 O\n0.234162 0.756768 0.312200 O\n0.738598 0.312747 0.044875 O\n0.761402 0.312747 0.544875 O\n0.261402 0.687253 0.955125 O\n0.238598 0.687253 0.455125 O\n0.743699 0.227500 0.342880 O\n0.756301 0.227500 0.842880 O\n0.256301 0.772500 0.657120 O\n0.243699 0.772500 0.157120 O\n0.674655 0.446930 0.354589 O\n0.825345 0.446930 0.854589 O\n0.325345 0.553070 0.645411 O\n0.174655 0.553070 0.145411 O\n0.918537 0.835841 0.393687 F\n0.581463 0.835841 0.893687 F\n0.081463 0.164159 0.606313 F\n0.418537 0.164159 0.106313 F\n0.609059 0.261388 0.116628 F\n0.890941 0.261388 0.616628 F\n0.390941 0.738612 0.883372 F\n0.109059 0.738612 0.383372 F\n0.603271 0.293017 0.298476 F\n0.896729 0.293017 0.798476 F\n0.396729 0.706983 0.701524 F\n0.103271 0.706983 0.201524 F\n0.077623 0.190577 0.402880 F\n0.422377 0.190577 0.902880 F\n0.922377 0.809423 0.597120 F\n0.577623 0.809423 0.097120 F\n0.019156 0.450666 0.307628 F\n0.480844 0.450666 0.807628 F\n0.980844 0.549334 0.692372 F\n0.519156 0.549334 0.192372 F\n0.884032 0.409870 0.397935 F\n0.615968 0.409870 0.897935 F\n0.115968 0.590130 0.602065 F\n0.384032 0.590130 0.102065 F\n0.944828 0.151674 0.490496 F\n0.555172 0.151674 0.990496 F\n0.055172 0.848326 0.509504 F\n0.444828 0.848326 0.009504 F\n0.032753 0.391562 0.453692 F\n0.467247 0.391562 0.953692 F\n0.967247 0.608438 0.546308 F\n0.532753 0.608438 0.046308 F\n0.009131 0.977909 0.255334 F\n0.490869 0.977909 0.755334 F\n0.990869 0.022091 0.744666 F\n0.509131 0.022091 0.244666 F\n0.967871 0.042068 0.108777 F\n0.532129 0.042068 0.608777 F\n0.032129 0.957932 0.891223 F\n0.467871 0.957932 0.391223 F\n0.033182 0.306614 0.070070 F\n0.466818 0.306614 0.570070 F\n0.966818 0.693386 0.929930 F\n0.533182 0.693386 0.429930 F\n0.075471 0.247042 0.216422 F\n0.424529 0.247042 0.716422 F\n0.924529 0.752958 0.783578 F\n0.575471 0.752958 0.283578 F\n0.118847 0.072694 0.148027 F\n0.381153 0.072694 0.648027 F\n0.881153 0.927306 0.851973 F\n0.618847 0.927306 0.351973 F\n0.815199 0.563743 0.069783 F\n0.684801 0.563743 0.569783 F\n0.184801 0.436257 0.930217 F\n0.315199 0.436257 0.430217 F\n0.752347 0.701701 0.155665 F\n0.747653 0.701701 0.655665 F\n0.247653 0.298299 0.844335 F\n0.252347 0.298299 0.344335 F\n0.900707 0.714583 0.211727 F\n0.599293 0.714583 0.711727 F\n0.099293 0.285417 0.788273 F\n0.400707 0.285417 0.288273 F\n0.966762 0.574914 0.127416 F\n0.533238 0.574914 0.627416 F\n0.033238 0.425086 0.872584 F\n0.466762 0.425086 0.372584 F\n0.877449 0.811543 0.064186 F\n0.622551 0.811543 0.564186 F\n0.122551 0.188457 0.935814 F\n0.377449 0.188457 0.435814 F\n",
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"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
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{
"id": "mp-1213344",
"created_at": "2022-09-04T14:41:26.840136Z",
"structure_string": "Na3 U2 H28 S10 N9 O44\n1.0\n9.271329 0.000000 0.000000\n-3.236432 9.614129 0.000000\n-3.077323 -1.955340 12.936455\nNa U H S N O\n3 2 28 10 9 44\ndirect\n0.984715 0.261984 0.209311 Na\n0.015285 0.738016 0.790689 Na\n0.000000 0.500000 0.000000 Na\n0.468307 0.350832 0.272148 U\n0.531693 0.649168 0.727852 U\n0.048660 0.624302 0.433578 H\n0.951340 0.375698 0.566422 H\n0.465165 0.731616 0.107692 H\n0.534835 0.268384 0.892308 H\n0.135059 0.976896 0.184232 H\n0.864941 0.023104 0.815768 H\n0.222391 0.225311 0.743259 H\n0.777609 0.774689 0.256741 H\n0.261599 0.894179 0.233380 H\n0.738401 0.105821 0.766620 H\n0.137271 0.801923 0.462548 H\n0.862729 0.198077 0.537452 H\n0.062820 0.803494 0.203168 H\n0.937180 0.196506 0.796832 H\n0.503244 0.687738 0.005703 H\n0.496756 0.312262 0.994297 H\n0.338472 0.127047 0.724251 H\n0.661528 0.872953 0.275749 H\n0.233411 0.178431 0.624143 H\n0.766589 0.821569 0.375857 H\n0.163630 0.703500 0.555462 H\n0.836370 0.296500 0.444538 H\n0.015870 0.279109 0.491050 H\n0.984130 0.720891 0.508950 H\n0.155820 0.849278 0.110673 H\n0.844180 0.150722 0.889327 H\n0.139079 0.055044 0.688993 H\n0.860921 0.944956 0.311007 H\n0.139932 0.487256 0.765407 S\n0.860068 0.512744 0.234593 S\n0.317051 0.585836 0.274778 S\n0.682949 0.414164 0.725222 S\n0.589838 0.106093 0.243022 S\n0.410162 0.893907 0.756978 S\n0.193193 0.127032 0.407362 S\n0.806807 0.872968 0.592638 S\n0.195760 0.241903 0.057611 S\n0.804240 0.758097 0.942389 S\n0.308094 0.893794 0.998751 N\n0.691906 0.106206 0.001249 N\n0.234684 0.146701 0.696410 N\n0.765316 0.853299 0.303590 N\n0.152876 0.881141 0.184151 N\n0.847124 0.118859 0.815849 N\n0.500000 0.000000 0.500000 N\n0.083604 0.711606 0.490561 N\n0.916396 0.288394 0.509439 N\n0.428502 0.559641 0.597442 O\n0.571498 0.440359 0.402558 O\n0.317182 0.673519 0.365519 O\n0.682818 0.326481 0.634481 O\n0.039537 0.089420 0.328686 O\n0.960463 0.910580 0.671314 O\n0.199340 0.223708 0.496033 O\n0.800660 0.776292 0.503967 O\n0.175340 0.170277 0.150111 O\n0.824660 0.829723 0.849889 O\n0.475468 0.156159 0.167927 O\n0.524532 0.843841 0.832073 O\n0.491482 0.039080 0.743110 O\n0.508518 0.960920 0.256890 O\n0.321810 0.194635 0.356941 O\n0.678190 0.805365 0.643059 O\n0.481032 0.603425 0.265051 O\n0.518968 0.396575 0.734949 O\n0.225736 0.618530 0.180453 O\n0.774264 0.381470 0.819547 O\n0.062453 0.525619 0.668342 O\n0.937547 0.474381 0.331658 O\n0.251992 0.429550 0.283037 O\n0.748008 0.570450 0.716963 O\n0.733203 0.120175 0.210745 O\n0.266797 0.879825 0.789255 O\n0.097667 0.333475 0.761741 O\n0.902333 0.666525 0.238259 O\n0.679544 0.454122 0.223064 O\n0.320456 0.545878 0.776936 O\n0.195885 0.150531 0.969331 O\n0.804115 0.849469 0.030669 O\n0.627058 0.210115 0.340335 O\n0.372942 0.789885 0.659665 O\n0.886597 0.443809 0.144686 O\n0.113403 0.556191 0.855314 O\n0.417625 0.695983 0.034314 O\n0.582375 0.304017 0.965686 O\n0.218378 0.995354 0.438693 O\n0.781622 0.004646 0.561307 O\n0.074187 0.307790 0.030773 O\n0.925813 0.692210 0.969227 O\n0.360354 0.357431 0.098722 O\n0.639646 0.642569 0.901278 O\n",
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},
{
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"created_at": "2022-09-04T14:44:56.742995Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.445280 0.532483 -1.229975\n-0.788405 7.466887 -2.470403\n-0.103541 0.192691 9.734492\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.123021 0.744500 0.983195 Sr\n0.876979 0.255500 0.016805 Sr\n0.000000 0.000000 0.500000 Mg\n0.030280 0.435111 0.603006 Zn\n0.969720 0.564889 0.396994 Zn\n0.592223 0.819313 0.574669 Sn\n0.407777 0.180687 0.425331 Sn\n0.405644 0.473765 0.240573 P\n0.594356 0.526235 0.759427 P\n0.738005 0.934946 0.229204 P\n0.261995 0.065054 0.770796 P\n0.769958 0.496911 0.894557 O\n0.676602 0.455983 0.228067 O\n0.691153 0.704576 0.746900 O\n0.086031 0.189084 0.691762 O\n0.323398 0.544017 0.771933 O\n0.242232 0.885501 0.630644 O\n0.757768 0.114499 0.369356 O\n0.152332 0.025218 0.887738 O\n0.308847 0.295424 0.253100 O\n0.847668 0.974782 0.112262 O\n0.230042 0.503088 0.105443 O\n0.371372 0.616534 0.387614 O\n0.628628 0.383466 0.612386 O\n0.469897 0.881732 0.185626 O\n0.913969 0.810916 0.308238 O\n0.530103 0.118268 0.814374 O\n",
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{
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},
{
"id": "mp-1227606",
"created_at": "2022-09-04T14:41:21.266695Z",
"structure_string": "Ba1 Sr1 Y1 Tl1 Cu2 O7\n1.0\n3.851185 0.000000 0.000000\n0.000000 3.870013 0.000000\n0.000000 0.035823 12.495064\nBa Sr Y Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484472 0.794287 Ba\n0.500000 0.483782 0.210222 Sr\n0.500000 0.497720 0.495688 Y\n0.000000 0.917170 0.007858 Tl\n0.000000 0.995333 0.625960 Cu\n0.000000 0.996058 0.359307 Cu\n0.500000 0.995521 0.610308 O\n0.000000 0.495602 0.610820 O\n0.500000 0.997634 0.379900 O\n0.000000 0.496157 0.378885 O\n0.000000 0.992852 0.837834 O\n0.000000 0.000713 0.177611 O\n0.500000 0.561987 0.011318 O\n",
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],
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"formula_full": "Ba1 Sr1 Y1 Tl1 Cu2 O7",
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}
]
}