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{
"id": "mp-554515",
"created_at": "2022-09-04T14:41:29.544397Z",
"structure_string": "K3 Sc3 H12 C12 O30\n1.0\n4.481622 -7.762397 0.000000\n4.481622 7.762397 0.000000\n0.000000 0.000000 11.597190\nK Sc H C O\n3 3 12 12 30\ndirect\n0.000000 0.000000 0.666667 K\n0.000000 0.000000 0.333333 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.666667 Sc\n0.500000 0.500000 0.333333 Sc\n0.500000 0.000000 0.000000 Sc\n0.346798 0.098629 0.484142 H\n0.751832 0.098629 0.515858 H\n0.653202 0.751832 0.849191 H\n0.901371 0.248168 0.150809 H\n0.901371 0.653202 0.182524 H\n0.098629 0.346798 0.182524 H\n0.098629 0.751832 0.150809 H\n0.751832 0.653202 0.817476 H\n0.248168 0.901371 0.515858 H\n0.248168 0.346798 0.817476 H\n0.346798 0.248168 0.849191 H\n0.653202 0.901371 0.484142 H\n0.210540 0.421080 0.500000 C\n0.618488 0.309244 0.166667 C\n0.309244 0.690756 0.833333 C\n0.690756 0.381512 0.500000 C\n0.690756 0.309244 0.833333 C\n0.789460 0.210540 0.833333 C\n0.789460 0.578920 0.500000 C\n0.381512 0.690756 0.166667 C\n0.578920 0.789460 0.166667 C\n0.210540 0.789460 0.833333 C\n0.421080 0.210540 0.166667 C\n0.309244 0.618488 0.500000 C\n0.310624 0.759416 0.109960 O\n0.000000 0.768119 0.166667 O\n0.689376 0.448791 0.223373 O\n0.240584 0.689376 0.556706 O\n0.000000 0.231881 0.166667 O\n0.733424 0.653079 0.434920 O\n0.231881 0.231881 0.833333 O\n0.551209 0.240584 0.890040 O\n0.653079 0.919656 0.101587 O\n0.768119 0.000000 0.500000 O\n0.653079 0.733424 0.231746 O\n0.448791 0.689376 0.443294 O\n0.080344 0.346921 0.565080 O\n0.346921 0.080344 0.101587 O\n0.733424 0.080344 0.898413 O\n0.080344 0.733424 0.768254 O\n0.919656 0.266576 0.768254 O\n0.266576 0.346921 0.434920 O\n0.919656 0.653079 0.565080 O\n0.231881 0.000000 0.500000 O\n0.240584 0.551209 0.776627 O\n0.551209 0.310624 0.443294 O\n0.310624 0.551209 0.223373 O\n0.266576 0.919656 0.898413 O\n0.448791 0.759416 0.890040 O\n0.768119 0.768119 0.833333 O\n0.759416 0.310624 0.556706 O\n0.689376 0.240584 0.109960 O\n0.346921 0.266576 0.231746 O\n0.759416 0.448791 0.776627 O\n",
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"formula_full": "K3 Sc3 H12 C12 O30",
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"total_magnetization": 6.37e-05,
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"updated_at": "2021-11-28T01:35:11.949000Z",
"spacegroup": 180
},
{
"id": "mp-1147738",
"created_at": "2022-09-04T14:41:29.563814Z",
"structure_string": "Li32 Zn8 P16 S64\n1.0\n9.534820 0.000000 0.000000\n-0.010954 11.512141 0.000000\n-0.007837 -0.009338 22.981719\nLi Zn P S\n32 8 16 64\ndirect\n0.751705 0.251195 0.998644 Li\n0.747928 0.747580 0.752280 Li\n0.749814 0.250901 0.750116 Li\n0.251159 0.501123 0.870892 Li\n0.243408 0.001856 0.870549 Li\n0.751427 0.259815 0.251970 Li\n0.247908 0.492526 0.374829 Li\n0.249741 0.005343 0.376176 Li\n0.992511 0.750935 0.876542 Li\n0.999674 0.249634 0.874444 Li\n0.492662 0.501992 0.748733 Li\n0.493420 0.000718 0.748853 Li\n0.992148 0.249912 0.376841 Li\n0.508202 0.498682 0.500560 Li\n0.015358 0.248711 0.126302 Li\n0.499528 0.502833 0.249900 Li\n0.003225 0.999769 0.002062 Li\n0.006869 0.500672 0.000869 Li\n0.001371 0.000158 0.749501 Li\n0.004644 0.500933 0.750545 Li\n0.502181 0.748987 0.875586 Li\n0.497438 0.247302 0.872614 Li\n0.990724 0.999367 0.499717 Li\n0.998029 0.498872 0.501287 Li\n0.495231 0.745866 0.623816 Li\n0.500837 0.251782 0.623356 Li\n0.994324 0.998205 0.248413 Li\n0.004799 0.497790 0.248874 Li\n0.507993 0.749192 0.375505 Li\n0.512276 0.254256 0.376992 Li\n0.499249 0.751415 0.127249 Li\n0.491175 0.252470 0.125279 Li\n0.006716 0.749284 0.624286 Zn\n0.007305 0.251127 0.624590 Zn\n0.985399 0.746721 0.373607 Zn\n0.504844 0.000655 0.501170 Zn\n0.998272 0.748467 0.124544 Zn\n0.496852 0.999760 0.250569 Zn\n0.501036 0.500581 0.000426 Zn\n0.499898 0.999318 0.000228 Zn\n0.752483 0.997211 0.874943 P\n0.746632 0.493595 0.875411 P\n0.751190 0.005019 0.625428 P\n0.753393 0.501578 0.626985 P\n0.249296 0.755286 0.750809 P\n0.249708 0.254173 0.750231 P\n0.745719 0.998584 0.371782 P\n0.753274 0.500764 0.376101 P\n0.248114 0.751140 0.500359 P\n0.250437 0.242689 0.497501 P\n0.748288 0.001058 0.122283 P\n0.751555 0.503561 0.126414 P\n0.247074 0.753765 0.253194 P\n0.250653 0.247919 0.250594 P\n0.251183 0.744959 0.000048 P\n0.251441 0.248688 0.997908 P\n0.629857 0.894973 0.069466 S\n0.633517 0.395332 0.069554 S\n0.627040 0.895900 0.822496 S\n0.626795 0.391860 0.821211 S\n0.135634 0.644049 0.944817 S\n0.134898 0.142934 0.944429 S\n0.638889 0.897325 0.570683 S\n0.641434 0.397941 0.573747 S\n0.128259 0.648828 0.697958 S\n0.127984 0.147766 0.697589 S\n0.631505 0.891948 0.317382 S\n0.634598 0.397304 0.320541 S\n0.128121 0.648434 0.443444 S\n0.127891 0.138797 0.445359 S\n0.132838 0.650901 0.196975 S\n0.134927 0.140588 0.199775 S\n0.867120 0.601958 0.824593 S\n0.865702 0.107392 0.822332 S\n0.872809 0.609059 0.574596 S\n0.869472 0.111787 0.573350 S\n0.369230 0.354272 0.697845 S\n0.368090 0.855277 0.697976 S\n0.867123 0.607811 0.319566 S\n0.864724 0.107051 0.320906 S\n0.367255 0.354235 0.447149 S\n0.368524 0.862392 0.447278 S\n0.869968 0.607927 0.071949 S\n0.865839 0.111663 0.072400 S\n0.371099 0.352671 0.200470 S\n0.359009 0.863588 0.199588 S\n0.374504 0.358723 0.945301 S\n0.367465 0.859282 0.947520 S\n0.626067 0.104517 0.928402 S\n0.629807 0.601378 0.928908 S\n0.633381 0.106327 0.679728 S\n0.637752 0.606700 0.681243 S\n0.125779 0.856906 0.804607 S\n0.130126 0.357791 0.804502 S\n0.635581 0.102223 0.429147 S\n0.632434 0.604306 0.426981 S\n0.129858 0.857779 0.552946 S\n0.138433 0.349539 0.553088 S\n0.629658 0.104791 0.179034 S\n0.633579 0.605739 0.177730 S\n0.124554 0.859147 0.307199 S\n0.131536 0.350604 0.305257 S\n0.138685 0.850642 0.055299 S\n0.138717 0.351695 0.051270 S\n0.867834 0.897123 0.928752 S\n0.870200 0.392012 0.928498 S\n0.869442 0.890715 0.677001 S\n0.876651 0.390964 0.679437 S\n0.365554 0.645515 0.803506 S\n0.363278 0.142135 0.802626 S\n0.859728 0.889334 0.425084 S\n0.870673 0.396411 0.427833 S\n0.360065 0.641629 0.549897 S\n0.368526 0.137682 0.551507 S\n0.861519 0.890237 0.174591 S\n0.868966 0.390937 0.175770 S\n0.363659 0.645754 0.304415 S\n0.375526 0.140504 0.305664 S\n0.370552 0.640046 0.052733 S\n0.372042 0.142238 0.050393 S\n",
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"elements": [
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"Zn",
"P",
"S"
],
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"formula_full": "Li32 Zn8 P16 S64",
"formula_reduced": "Li4Zn(PS4)2",
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{
"id": "mp-505236",
"created_at": "2022-09-04T14:41:30.004515Z",
"structure_string": "V2 Hg1 P4 O14\n1.0\n4.951882 0.000000 0.000000\n-1.817659 6.731913 0.000000\n-0.581268 -0.589098 8.247636\nV Hg P O\n2 1 4 14\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Hg\n0.013495 0.636631 0.256929 P\n0.986505 0.363369 0.743071 P\n0.618084 0.240197 0.195254 P\n0.381916 0.759803 0.804746 P\n0.780220 0.465523 0.153197 O\n0.219780 0.534477 0.846803 O\n0.534329 0.257873 0.371101 O\n0.465671 0.742127 0.628899 O\n0.244762 0.550304 0.323007 O\n0.755238 0.449696 0.676993 O\n0.848911 0.700112 0.401955 O\n0.172974 0.887807 0.809225 O\n0.827026 0.112193 0.190775 O\n0.889120 0.191662 0.845221 O\n0.110880 0.808338 0.154779 O\n0.626151 0.813926 0.933019 O\n0.373849 0.186074 0.066981 O\n0.151089 0.299888 0.598045 O\n",
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{
"id": "mp-1200128",
"created_at": "2022-09-04T14:41:30.297886Z",
"structure_string": "Zn4 H48 C16 N20 Cl12\n1.0\n13.227645 0.000000 0.000000\n0.000000 7.809862 0.000000\n-5.488993 0.000000 12.363745\nZn H C N Cl\n4 48 16 20 12\ndirect\n0.279875 0.853979 0.292819 Zn\n0.720125 0.353979 0.207181 Zn\n0.720125 0.146021 0.707181 Zn\n0.279875 0.646021 0.792819 Zn\n0.408039 0.448924 0.617754 H\n0.591961 0.948924 0.882246 H\n0.591961 0.551076 0.382246 H\n0.408039 0.051076 0.117754 H\n0.338778 0.344328 0.493804 H\n0.661222 0.844328 0.006196 H\n0.661222 0.655672 0.506196 H\n0.338778 0.155672 0.993804 H\n0.138102 0.559738 0.453778 H\n0.861898 0.059738 0.046222 H\n0.861898 0.440262 0.546222 H\n0.138102 0.940262 0.953778 H\n0.063014 0.408714 0.358555 H\n0.936986 0.908714 0.141445 H\n0.936986 0.591286 0.641445 H\n0.063014 0.091286 0.858555 H\n0.379990 0.862853 0.511901 H\n0.620010 0.362853 0.988099 H\n0.620010 0.137147 0.488099 H\n0.379990 0.637147 0.011901 H\n0.454727 0.730760 0.621654 H\n0.545273 0.230760 0.878346 H\n0.545273 0.269240 0.378346 H\n0.454727 0.769240 0.121654 H\n0.998900 0.435980 0.182509 H\n0.001100 0.935980 0.317491 H\n0.001100 0.564020 0.817491 H\n0.998900 0.064020 0.682509 H\n0.055794 0.350611 0.094286 H\n0.944206 0.850611 0.405714 H\n0.944206 0.649389 0.905714 H\n0.055794 0.149389 0.594286 H\n0.069023 0.232121 0.211744 H\n0.930977 0.732121 0.288256 H\n0.930977 0.767879 0.788256 H\n0.069023 0.267879 0.711744 H\n0.332272 0.496679 0.249189 H\n0.667728 0.996679 0.250811 H\n0.667728 0.503321 0.750811 H\n0.332272 0.003321 0.749189 H\n0.274664 0.294142 0.192459 H\n0.725336 0.794142 0.307541 H\n0.725336 0.705858 0.807541 H\n0.274664 0.205858 0.692459 H\n0.227069 0.486830 0.114631 H\n0.772931 0.986830 0.385369 H\n0.772931 0.513170 0.885369 H\n0.227069 0.013170 0.614631 H\n0.351207 0.607655 0.485796 C\n0.648793 0.107655 0.014204 C\n0.648793 0.392345 0.514204 C\n0.351207 0.892345 0.985796 C\n0.194085 0.519341 0.334611 C\n0.805915 0.019341 0.165389 C\n0.805915 0.480659 0.665389 C\n0.194085 0.980659 0.834611 C\n0.067787 0.361512 0.179050 C\n0.932213 0.861512 0.320950 C\n0.932213 0.638488 0.820950 C\n0.067787 0.138488 0.679050 C\n0.256886 0.431028 0.195968 C\n0.743114 0.931028 0.304032 C\n0.743114 0.568972 0.804032 C\n0.256886 0.068972 0.695968 C\n0.367377 0.454995 0.535801 N\n0.632623 0.954995 0.964199 N\n0.632623 0.545005 0.464199 N\n0.367377 0.045005 0.035801 N\n0.283716 0.626186 0.379709 N\n0.716284 0.126186 0.120291 N\n0.716284 0.373814 0.620291 N\n0.283716 0.873814 0.879709 N\n0.172398 0.448201 0.238580 N\n0.827602 0.948201 0.261420 N\n0.827602 0.551799 0.761420 N\n0.172398 0.051799 0.738580 N\n0.123622 0.498678 0.382504 N\n0.876378 0.998678 0.117496 N\n0.876378 0.501322 0.617496 N\n0.123622 0.001322 0.882504 N\n0.408129 0.743020 0.540985 N\n0.591871 0.243020 0.959015 N\n0.591871 0.256980 0.459015 N\n0.408129 0.756980 0.040985 N\n0.134087 0.842994 0.128601 Cl\n0.865913 0.342994 0.371399 Cl\n0.865913 0.157006 0.871399 Cl\n0.134087 0.657006 0.628601 Cl\n0.449348 0.885959 0.289660 Cl\n0.550652 0.385959 0.210340 Cl\n0.550652 0.114041 0.710340 Cl\n0.449348 0.614041 0.789660 Cl\n0.251264 0.057442 0.401871 Cl\n0.748736 0.557442 0.098129 Cl\n0.748736 0.942558 0.598129 Cl\n0.251264 0.442558 0.901871 Cl\n",
"nsites": 100,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
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"density_atomic": 0.07829320467871599,
"volume": 1277.2500552296974,
"volume_molar": 7.691779618311012,
"formula_full": "Zn4 H48 C16 N20 Cl12",
"formula_reduced": "ZnH12C4N5Cl3",
"formula_anonymous": "AB3C4D5E12",
"energy": -556.64136578,
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},
{
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