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{
"id": "mp-24681",
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"structure_string": "Cs1 Cr1 H18 N6 Cl4 O8\n1.0\n9.539867 -3.719968 0.000000\n9.539867 3.719968 0.000000\n8.089306 0.000000 6.277767\nCs Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.336688 0.727086 0.085863 H\n0.272914 0.914137 0.663312 H\n0.914137 0.663312 0.272914 H\n0.663312 0.272914 0.914137 H\n0.727086 0.085863 0.336688 H\n0.085863 0.336688 0.727086 H\n0.079123 0.656202 0.038862 H\n0.424220 0.818237 0.831435 H\n0.831435 0.424220 0.818237 H\n0.818237 0.831435 0.424220 H\n0.575780 0.181763 0.168565 H\n0.038862 0.079123 0.656202 H\n0.181763 0.168565 0.575780 H\n0.343798 0.961138 0.920877 H\n0.920877 0.343798 0.961138 H\n0.961138 0.920877 0.343798 H\n0.656202 0.038862 0.079123 H\n0.168565 0.575780 0.181763 H\n0.135034 0.046268 0.690494 N\n0.309506 0.864966 0.953732 N\n0.046268 0.690494 0.135034 N\n0.690494 0.135034 0.046268 N\n0.864966 0.953732 0.309506 N\n0.953732 0.309506 0.864966 N\n0.188564 0.188564 0.188564 Cl\n0.811436 0.811436 0.811436 Cl\n0.368400 0.368400 0.368400 Cl\n0.631600 0.631600 0.631600 Cl\n0.273516 0.348470 0.996840 O\n0.348470 0.996840 0.273516 O\n0.996840 0.273516 0.348470 O\n0.726484 0.651530 0.003160 O\n0.136090 0.136090 0.136090 O\n0.003160 0.726484 0.651530 O\n0.651530 0.003160 0.726484 O\n0.863910 0.863910 0.863910 O\n",
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{
"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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"elements": [
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"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
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"spacegroup": 14
},
{
"id": "mp-697033",
"created_at": "2022-09-04T14:44:52.086074Z",
"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
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{
"id": "mp-690847",
"created_at": "2022-09-04T14:44:31.620384Z",
"structure_string": "As4 H8 C8 N4 Cl8 O4\n1.0\n2.765248 -7.231618 0.000000\n2.765248 7.231618 0.000000\n0.000000 0.000000 17.456933\nAs H C N Cl O\n4 8 8 4 8 4\ndirect\n0.373560 0.626440 0.708054 As\n0.626440 0.373560 0.291946 As\n0.126440 0.873560 0.208054 As\n0.873560 0.126440 0.791946 As\n0.839142 0.514074 0.840062 H\n0.514074 0.839142 0.159938 H\n0.014074 0.339142 0.340062 H\n0.339142 0.014074 0.659938 H\n0.160858 0.485926 0.159938 H\n0.485926 0.160858 0.840062 H\n0.985926 0.660858 0.659938 H\n0.660858 0.985926 0.340062 H\n0.637331 0.362669 0.863296 C\n0.362669 0.637331 0.136704 C\n0.862669 0.137331 0.363296 C\n0.137331 0.862669 0.636704 C\n0.531224 0.468776 0.974117 C\n0.468776 0.531224 0.025883 C\n0.968776 0.031224 0.474117 C\n0.031224 0.968776 0.525883 C\n0.585625 0.414375 0.921267 N\n0.414375 0.585625 0.078733 N\n0.914375 0.085625 0.421267 N\n0.085625 0.914375 0.578733 N\n0.251912 0.748088 0.838899 Cl\n0.748088 0.251912 0.161101 Cl\n0.248088 0.751912 0.338899 Cl\n0.751912 0.248088 0.661101 Cl\n0.458756 0.541244 0.595578 Cl\n0.541244 0.458756 0.404422 Cl\n0.041244 0.958756 0.095578 Cl\n0.958756 0.041244 0.904422 Cl\n0.690632 0.809368 0.750000 O\n0.809368 0.690632 0.250000 O\n0.309368 0.190632 0.250000 O\n0.190632 0.309368 0.750000 O\n",
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{
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.607648 0.000000 0.000000\n0.000000 8.987391 0.000000\n0.000000 0.192701 10.383852\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249994 0.082500 0.629380 Na\n0.252208 0.083293 0.131049 Na\n0.001952 0.259737 0.374714 Na\n0.000582 0.261050 0.874643 Na\n0.498730 0.260820 0.874496 Na\n0.501952 0.740263 0.625286 Na\n0.500582 0.738950 0.125357 Na\n0.998730 0.739180 0.125504 Na\n0.749994 0.917500 0.370620 Na\n0.752208 0.916707 0.868951 Na\n0.495859 0.269877 0.372062 Li\n0.995859 0.730123 0.627938 Li\n0.749335 0.355301 0.641301 Fe\n0.748006 0.354713 0.144069 Fe\n0.249335 0.644699 0.358699 Fe\n0.248006 0.645287 0.855931 Fe\n0.249046 0.414780 0.598137 P\n0.249263 0.413617 0.101621 P\n0.749046 0.585220 0.401863 P\n0.749263 0.586383 0.898379 P\n0.753752 0.056481 0.614910 C\n0.749342 0.059933 0.116486 C\n0.253752 0.943519 0.385090 C\n0.249342 0.940067 0.883514 C\n0.268012 0.087410 0.391664 O\n0.249823 0.083505 0.891191 O\n0.749588 0.120395 0.726645 O\n0.749122 0.122854 0.228475 O\n0.743387 0.139378 0.510857 O\n0.748959 0.143122 0.012513 O\n0.061618 0.317893 0.637694 O\n0.436905 0.324753 0.646818 O\n0.060576 0.318986 0.142475 O\n0.436070 0.318210 0.145365 O\n0.261427 0.428073 0.447981 O\n0.736155 0.428340 0.343374 O\n0.250733 0.433265 0.951994 O\n0.749560 0.432846 0.835574 O\n0.236155 0.571660 0.656626 O\n0.761427 0.571927 0.552019 O\n0.249560 0.567154 0.164426 O\n0.750733 0.566735 0.048006 O\n0.561618 0.682107 0.362306 O\n0.936905 0.675247 0.353182 O\n0.560576 0.681014 0.857525 O\n0.936070 0.681790 0.854635 O\n0.243387 0.860622 0.489143 O\n0.248959 0.856878 0.987487 O\n0.249588 0.879605 0.273355 O\n0.249122 0.877146 0.771525 O\n0.768012 0.912590 0.608336 O\n0.749823 0.916495 0.108809 O\n",
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{
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"updated_at": "2021-11-28T01:36:39.734000Z",
"spacegroup": 55
},
{
"id": "mp-776432",
"created_at": "2022-09-04T14:44:29.602681Z",
"structure_string": "Na4 Li2 Cu2 P2 C2 O14\n1.0\n6.675560 0.000000 0.000000\n0.000000 5.206365 0.000000\n0.000000 0.421815 8.803460\nNa Li Cu P C O\n4 2 2 2 2 14\ndirect\n0.004419 0.736010 0.739936 Na\n0.495581 0.736010 0.739936 Na\n0.504419 0.263990 0.260064 Na\n0.995581 0.263990 0.260064 Na\n0.750000 0.160971 0.878551 Li\n0.250000 0.839029 0.121449 Li\n0.250000 0.220332 0.647035 Cu\n0.750000 0.779668 0.352965 Cu\n0.750000 0.306850 0.585566 P\n0.250000 0.693150 0.414434 P\n0.250000 0.267694 0.945787 C\n0.750000 0.732306 0.054213 C\n0.750000 0.784395 0.908698 O\n0.250000 0.069491 0.858283 O\n0.250000 0.498153 0.888363 O\n0.933299 0.232745 0.689446 O\n0.566701 0.232745 0.689446 O\n0.250000 0.825290 0.565899 O\n0.750000 0.607603 0.554729 O\n0.250000 0.392397 0.445271 O\n0.750000 0.174710 0.434101 O\n0.433299 0.767255 0.310554 O\n0.066701 0.767255 0.310554 O\n0.750000 0.501847 0.111637 O\n0.750000 0.930509 0.141717 O\n0.250000 0.215605 0.091302 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.946375601939156,
"density_atomic": 0.08497626477491764,
"volume": 305.96779075743035,
"volume_molar": 7.086850399874895,
"formula_full": "Na4 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na2LiCuPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -171.72480317,
"energy_per_atom": -6.604800121923077,
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"updated_at": "2021-11-28T01:36:40.365000Z",
"spacegroup": 11
},
{
"id": "mp-1194649",
"created_at": "2022-09-04T14:44:41.198457Z",
"structure_string": "Rb2 Na4 Mn6 P8 Cl2 O28\n1.0\n2.655519 10.721192 0.000000\n-2.655519 10.721192 0.000000\n0.000000 6.899048 12.225053\nRb Na Mn P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.254343 0.304777 0.153264 Na\n0.695223 0.745657 0.346736 Na\n0.745657 0.695223 0.846736 Na\n0.304777 0.254343 0.653264 Na\n0.670882 0.642556 0.155275 Mn\n0.357444 0.329118 0.344725 Mn\n0.329118 0.357444 0.844725 Mn\n0.642556 0.670882 0.655275 Mn\n0.947578 0.052422 0.250000 Mn\n0.052421 0.947578 0.750000 Mn\n0.173572 0.141373 0.007006 P\n0.858627 0.826428 0.492994 P\n0.826428 0.858627 0.992994 P\n0.141373 0.173572 0.507006 P\n0.876753 0.886405 0.170757 P\n0.113595 0.123247 0.329243 P\n0.123247 0.113595 0.829243 P\n0.886405 0.876753 0.670757 P\n0.458129 0.541871 0.250000 Cl\n0.541871 0.458129 0.750000 Cl\n0.954579 0.963796 0.145791 O\n0.036204 0.045421 0.354209 O\n0.045421 0.036204 0.854209 O\n0.963796 0.954579 0.645791 O\n0.061387 0.154291 0.951267 O\n0.845709 0.938613 0.548733 O\n0.938613 0.845709 0.048733 O\n0.154291 0.061387 0.451267 O\n0.896289 0.416032 0.290189 O\n0.583968 0.103711 0.209811 O\n0.103711 0.583968 0.709811 O\n0.416032 0.896289 0.790189 O\n0.988587 0.247945 0.115914 O\n0.752055 0.011413 0.384086 O\n0.011413 0.752055 0.884086 O\n0.247945 0.988587 0.615914 O\n0.458794 0.854836 0.022934 O\n0.145164 0.541206 0.477066 O\n0.541206 0.145164 0.977066 O\n0.854836 0.458794 0.522934 O\n0.048138 0.622568 0.243565 O\n0.377432 0.951862 0.256435 O\n0.951862 0.377432 0.756435 O\n0.622568 0.048138 0.743565 O\n0.859454 0.678276 0.072350 O\n0.321724 0.140546 0.427650 O\n0.140546 0.321724 0.927650 O\n0.678276 0.859454 0.572350 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Na",
"Mn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-Na-O-P-Rb",
"density": 3.2423503991789278,
"density_atomic": 0.07182849573226294,
"volume": 696.1025633388239,
"volume_molar": 8.384055239646425,
"formula_full": "Rb2 Na4 Mn6 P8 Cl2 O28",
"formula_reduced": "RbNa2Mn3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -376.48926635,
"energy_per_atom": -7.529785327,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -346.01726635,
"band_gap": 3.6209,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.657000Z",
"spacegroup": 15
}
]
}