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{
"id": "mp-1202845",
"created_at": "2022-09-04T14:44:19.427902Z",
"structure_string": "Li2 Cu4 Si24 H162 C54\n1.0\n13.426684 0.013022 -2.223217\n-7.050273 12.312972 -1.491326\n0.040534 0.028118 17.856649\nLi Cu Si H C\n2 4 24 162 54\ndirect\n0.887154 0.050961 0.238079 Li\n0.112846 0.949039 0.761921 Li\n0.690758 0.997155 0.264969 Cu\n0.309242 0.002845 0.735031 Cu\n0.804373 0.182565 0.244758 Cu\n0.195627 0.817435 0.755242 Cu\n0.630643 0.780271 0.370514 Si\n0.369357 0.219729 0.629486 Si\n0.598804 0.709369 0.150837 Si\n0.401196 0.290631 0.849163 Si\n0.875931 0.807313 0.295253 Si\n0.124069 0.192687 0.704747 Si\n0.124011 0.305470 0.332829 Si\n0.875989 0.694530 0.667171 Si\n0.049167 0.462806 0.197364 Si\n0.950833 0.537194 0.802636 Si\n0.007814 0.191047 0.112211 Si\n0.992186 0.808953 0.887789 Si\n0.424321 0.013915 0.287998 Si\n0.575679 0.986085 0.712002 Si\n0.564460 0.177241 0.148292 Si\n0.435540 0.822759 0.851708 Si\n0.696653 0.270923 0.377432 Si\n0.303347 0.729077 0.622568 Si\n0.718821 0.843097 0.266516 Si\n0.281179 0.156903 0.733484 Si\n0.986046 0.283510 0.222204 Si\n0.013954 0.716490 0.777796 Si\n0.612448 0.122685 0.266286 Si\n0.387552 0.877315 0.733714 Si\n0.597866 0.648211 0.455128 H\n0.402134 0.351789 0.544872 H\n0.586022 0.585582 0.360298 H\n0.413978 0.414418 0.639702 H\n0.723642 0.674621 0.423176 H\n0.276358 0.325379 0.576824 H\n0.664957 0.865143 0.508157 H\n0.335043 0.134857 0.491843 H\n0.793806 0.927136 0.475829 H\n0.206195 0.072864 0.524171 H\n0.686076 0.962048 0.448224 H\n0.313924 0.037952 0.551776 H\n0.436205 0.715134 0.394010 H\n0.563795 0.284866 0.605990 H\n0.457497 0.799246 0.324594 H\n0.542503 0.200754 0.675406 H\n0.425883 0.663233 0.296327 H\n0.574117 0.336767 0.703673 H\n0.436849 0.683969 0.047898 H\n0.563151 0.316031 0.952102 H\n0.428982 0.737669 0.139749 H\n0.571018 0.262331 0.860251 H\n0.528529 0.824471 0.090931 H\n0.471471 0.175529 0.909069 H\n0.463214 0.512183 0.109243 H\n0.536786 0.487817 0.890757 H\n0.572984 0.535163 0.189790 H\n0.427016 0.464837 0.810210 H\n0.459191 0.558097 0.204355 H\n0.540809 0.441903 0.795645 H\n0.618263 0.645671 0.022654 H\n0.381737 0.354329 0.977346 H\n0.726950 0.782934 0.059390 H\n0.273050 0.217066 0.940610 H\n0.741828 0.676778 0.094408 H\n0.258172 0.323222 0.905592 H\n0.032839 0.847802 0.408180 H\n0.967161 0.152198 0.591820 H\n0.998700 0.953829 0.415421 H\n0.001300 0.046171 0.584579 H\n0.909252 0.828884 0.440274 H\n0.090748 0.171116 0.559726 H\n0.043340 0.826129 0.247619 H\n0.956660 0.173871 0.752381 H\n0.941265 0.823118 0.170350 H\n0.058735 0.176882 0.829650 H\n0.034646 0.944789 0.241464 H\n0.965354 0.055211 0.758536 H\n0.897505 0.645251 0.297105 H\n0.102495 0.354749 0.702895 H\n0.760054 0.613464 0.311589 H\n0.239946 0.386536 0.688411 H\n0.785136 0.616896 0.216894 H\n0.214864 0.383104 0.783106 H\n0.167535 0.372385 0.474401 H\n0.832465 0.627615 0.525599 H\n0.137417 0.460224 0.423626 H\n0.862583 0.539776 0.576374 H\n0.023156 0.334509 0.431586 H\n0.976844 0.665491 0.568414 H\n0.332776 0.384640 0.385573 H\n0.667224 0.615360 0.614427 H\n0.299344 0.340765 0.283161 H\n0.700656 0.659235 0.716839 H\n0.307968 0.464552 0.323535 H\n0.692032 0.535448 0.676465 H\n0.152035 0.172922 0.401807 H\n0.847965 0.827078 0.598193 H\n0.005581 0.118779 0.359201 H\n0.994420 0.881221 0.640799 H\n0.103154 0.118752 0.301245 H\n0.896846 0.881248 0.698755 H\n0.120222 0.646203 0.273011 H\n0.879778 0.353797 0.726989 H\n0.040007 0.548890 0.325361 H\n0.959993 0.451110 0.674639 H\n0.183390 0.581087 0.325069 H\n0.816610 0.418913 0.674931 H\n0.205303 0.593055 0.145502 H\n0.794697 0.406945 0.854498 H\n0.244703 0.500540 0.180701 H\n0.755297 0.499460 0.819299 H\n0.147324 0.460992 0.088925 H\n0.852676 0.539008 0.911075 H\n0.971023 0.561005 0.125782 H\n0.028977 0.438995 0.874218 H\n0.906751 0.425266 0.073265 H\n0.093249 0.574734 0.926735 H\n0.858845 0.454429 0.155190 H\n0.141155 0.545571 0.844810 H\n0.950068 0.160443 0.969088 H\n0.049932 0.839557 0.030912 H\n0.862594 0.201166 0.011121 H\n0.137406 0.798834 0.988879 H\n0.004515 0.299218 0.010048 H\n0.995485 0.700782 0.989952 H\n0.160406 0.179312 0.058532 H\n0.839594 0.820688 0.941468 H\n0.219432 0.306378 0.122711 H\n0.780568 0.693622 0.877289 H\n0.190122 0.187994 0.160503 H\n0.809878 0.812006 0.839497 H\n0.915084 0.996527 0.046736 H\n0.084916 0.003473 0.953264 H\n0.957515 0.006446 0.146281 H\n0.042485 0.993554 0.853719 H\n0.829553 0.011469 0.105834 H\n0.170447 0.988531 0.894166 H\n0.246334 0.841227 0.228166 H\n0.753666 0.158773 0.771834 H\n0.321957 0.891450 0.156298 H\n0.678043 0.108550 0.843702 H\n0.366270 0.824507 0.221011 H\n0.633730 0.175493 0.778989 H\n0.345954 0.928489 0.394004 H\n0.654046 0.071511 0.605996 H\n0.487081 0.948876 0.403091 H\n0.512919 0.051124 0.596909 H\n0.466195 0.059479 0.433035 H\n0.533805 0.940521 0.566965 H\n0.278105 0.057864 0.318477 H\n0.721895 0.942136 0.681523 H\n0.389479 0.175385 0.298566 H\n0.610521 0.824615 0.701434 H\n0.285924 0.066888 0.221023 H\n0.714076 0.933112 0.778977 H\n0.631499 0.195760 0.026538 H\n0.368501 0.804240 0.973462 H\n0.750421 0.242438 0.107352 H\n0.249579 0.757562 0.892648 H\n0.657270 0.100796 0.071189 H\n0.342730 0.899204 0.928811 H\n0.408961 0.102108 0.029765 H\n0.591039 0.897892 0.970235 H\n0.393048 0.995694 0.078642 H\n0.606952 0.004306 0.921358 H\n0.348144 0.088331 0.111555 H\n0.651856 0.911669 0.888445 H\n0.566121 0.339616 0.109773 H\n0.433879 0.660384 0.890227 H\n0.507483 0.313864 0.192109 H\n0.492517 0.686136 0.807891 H\n0.658567 0.378231 0.203392 H\n0.341433 0.621769 0.796608 H\n0.797415 0.297898 0.513550 H\n0.202585 0.702102 0.486450 H\n0.686948 0.160366 0.480047 H\n0.313052 0.839634 0.519953 H\n0.818247 0.206613 0.450924 H\n0.181753 0.793387 0.549076 H\n0.649362 0.389483 0.456244 H\n0.350637 0.610517 0.543756 H\n0.555123 0.340011 0.362750 H\n0.444877 0.659989 0.637250 H\n0.530338 0.255614 0.432361 H\n0.469662 0.744386 0.567639 H\n0.861034 0.458151 0.417505 H\n0.138966 0.541849 0.582495 H\n0.886432 0.380878 0.345802 H\n0.113568 0.619122 0.654198 H\n0.793693 0.433285 0.317968 H\n0.206307 0.566715 0.682032 H\n0.636173 0.660850 0.404647 C\n0.363827 0.339150 0.595353 C\n0.700679 0.894561 0.458886 C\n0.299321 0.105439 0.541114 C\n0.472742 0.735488 0.343471 C\n0.527258 0.264512 0.656529 C\n0.487873 0.742339 0.102992 C\n0.512127 0.257661 0.897008 C\n0.516626 0.565577 0.165834 C\n0.483374 0.434423 0.834166 C\n0.680366 0.703996 0.075382 C\n0.319634 0.296004 0.924618 C\n0.961783 0.865435 0.399598 C\n0.038217 0.134565 0.600402 C\n0.982962 0.856105 0.232297 C\n0.017038 0.143895 0.767703 C\n0.823083 0.656142 0.278455 C\n0.176917 0.343858 0.721545 C\n0.111161 0.374786 0.423930 C\n0.888839 0.625214 0.576070 C\n0.280422 0.380796 0.330231 C\n0.719578 0.619204 0.669769 C\n0.092113 0.165411 0.349187 C\n0.907887 0.834589 0.650813 C\n0.102776 0.568639 0.289557 C\n0.897224 0.431361 0.710443 C\n0.173160 0.507262 0.148550 C\n0.826840 0.492738 0.851450 C\n0.934592 0.475738 0.131585 C\n0.065408 0.524262 0.868415 C\n0.950540 0.215954 0.017018 C\n0.049460 0.784046 0.982982 C\n0.158763 0.219210 0.114121 C\n0.841237 0.780790 0.885879 C\n0.919254 0.037978 0.103677 C\n0.080746 0.962022 0.896323 C\n0.332208 0.880269 0.216312 C\n0.667792 0.119731 0.783688 C\n0.432786 0.985291 0.389051 C\n0.567214 0.014709 0.610949 C\n0.337521 0.086780 0.280258 C\n0.662479 0.913219 0.719742 C\n0.660665 0.179574 0.082330 C\n0.339335 0.820426 0.917670 C\n0.413887 0.080835 0.087240 C\n0.586113 0.919165 0.912760 C\n0.575695 0.315365 0.165792 C\n0.424305 0.684635 0.834208 C\n0.754911 0.229344 0.463412 C\n0.245089 0.770656 0.536588 C\n0.596978 0.316972 0.409361 C\n0.403022 0.683028 0.590639 C\n0.821128 0.397517 0.362720 C\n0.178872 0.602483 0.637280 C\n",
"nsites": 246,
"nelements": 5,
"elements": [
"Li",
"Cu",
"Si",
"H",
"C"
],
"chemical_system": "C-Cu-H-Li-Si",
"density": 0.9853511207752278,
"density_atomic": 0.08322462990888559,
"volume": 2955.8557396929377,
"volume_molar": 7.236007858001948,
"formula_full": "Li2 Cu4 Si24 H162 C54",
"formula_reduced": "LiCu2Si12(H3C)27",
"formula_anonymous": "AB2C12D27E81",
"energy": -1241.59942149,
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"updated_at": "2021-11-28T01:36:42.941000Z",
"spacegroup": 2
},
{
"id": "mp-1340532",
"created_at": "2022-09-04T14:44:19.431076Z",
"structure_string": "Fe7 O3 F9\n1.0\n-5.494668 0.000000 0.000000\n2.666116 5.044089 0.000000\n-0.078325 -2.557649 -8.764371\nFe O F\n7 3 9\ndirect\n0.211817 0.362631 0.071045 Fe\n0.035936 0.377406 0.665047 Fe\n0.477902 0.135784 0.814589 Fe\n0.320509 0.140413 0.431535 Fe\n0.490204 0.897169 0.174244 Fe\n0.949516 0.626847 0.315946 Fe\n0.780046 0.911099 0.585127 Fe\n0.181676 0.103430 0.621496 O\n0.249914 0.016726 0.235053 O\n0.754595 0.275714 0.475675 O\n0.197753 0.466199 0.276936 F\n0.248241 0.776388 0.969345 F\n0.351482 0.726362 0.548305 F\n0.280094 0.345902 0.867917 F\n0.632426 0.629114 0.143247 F\n0.720292 0.971830 0.770511 F\n0.768194 0.202158 0.019738 F\n0.778625 0.533560 0.699711 F\n0.787187 0.864522 0.384484 F\n",
"nsites": 19,
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"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.169288485636552,
"density_atomic": 0.07821835001141748,
"volume": 242.90975196007818,
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"formula_full": "Fe7 O3 F9",
"formula_reduced": "Fe7(OF3)3",
"formula_anonymous": "A3B7C9",
"energy": -121.45459845,
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"spacegroup": 1
},
{
"id": "mp-2434",
"created_at": "2022-09-04T14:44:19.439744Z",
"structure_string": "Sr1 Tl1\n1.0\n4.116750 0.000000 0.000000\n0.000000 4.116750 0.000000\n0.000000 0.000000 4.116750\nSr Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Tl\n",
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],
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"formula_full": "Sr1 Tl1",
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"spacegroup": 221
},
{
"id": "mp-1194175",
"created_at": "2022-09-04T14:44:19.843964Z",
"structure_string": "Cs6 Hg6 Br18\n1.0\n4.207872 12.287559 0.000000\n-4.207872 12.287559 0.000000\n0.000000 8.802730 12.099833\nCs Hg Br\n6 6 18\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.184532 0.638640 0.681256 Cs\n0.361360 0.815468 0.818744 Cs\n0.815468 0.361360 0.318744 Cs\n0.638640 0.184532 0.181256 Cs\n0.261200 0.738800 0.250000 Hg\n0.738800 0.261200 0.750000 Hg\n0.101033 0.570727 0.071807 Hg\n0.429273 0.898967 0.428193 Hg\n0.898967 0.429273 0.928193 Hg\n0.570727 0.101033 0.571807 Hg\n0.112146 0.713623 0.215057 Br\n0.286377 0.887854 0.284943 Br\n0.887854 0.286377 0.784943 Br\n0.713623 0.112146 0.715057 Br\n0.941301 0.883584 0.962996 Br\n0.116416 0.058699 0.537004 Br\n0.058699 0.116416 0.037004 Br\n0.883584 0.941301 0.462996 Br\n0.183978 0.332752 0.247452 Br\n0.667248 0.816022 0.252548 Br\n0.816022 0.667248 0.752548 Br\n0.332752 0.183978 0.747452 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.408298 0.439026 0.430553 Br\n0.560974 0.591702 0.069447 Br\n0.591702 0.560974 0.569447 Br\n0.439026 0.408298 0.930553 Br\n",
"nsites": 30,
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"elements": [
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"Hg",
"Br"
],
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"density": 4.564305099737486,
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"volume": 1251.2310369448367,
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"formula_full": "Cs6 Hg6 Br18",
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"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "mp-1232103",
"created_at": "2022-09-04T14:44:19.850060Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n7.231922 -0.027120 0.659690\n-0.089310 8.305735 1.311099\n0.106032 0.141870 12.931789\nTb Mg S\n8 4 16\ndirect\n0.135192 0.700208 0.693605 Tb\n0.864808 0.299792 0.306395 Tb\n0.241409 0.872117 0.000640 Tb\n0.758591 0.127883 0.999360 Tb\n0.367945 0.555102 0.304678 Tb\n0.632055 0.444898 0.695322 Tb\n0.366178 0.042373 0.308337 Tb\n0.633822 0.957627 0.691663 Tb\n0.133916 0.200483 0.699959 Mg\n0.866084 0.799517 0.300041 Mg\n0.249140 0.377692 0.996185 Mg\n0.750860 0.622308 0.003815 Mg\n0.093201 0.644479 0.897351 S\n0.906799 0.355521 0.102649 S\n0.107710 0.155899 0.892151 S\n0.892290 0.844101 0.107849 S\n0.168257 0.781140 0.372084 S\n0.831743 0.218860 0.627916 S\n0.191534 0.281749 0.375653 S\n0.808466 0.718251 0.624347 S\n0.302961 0.979700 0.629407 S\n0.697039 0.020300 0.370593 S\n0.304817 0.455698 0.628763 S\n0.695183 0.544302 0.371237 S\n0.393540 0.103812 0.104115 S\n0.606460 0.896188 0.895885 S\n0.404971 0.592321 0.101366 S\n0.595029 0.407679 0.898634 S\n",
"nsites": 28,
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"elements": [
"Tb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tb",
"density": 4.032766678322526,
"density_atomic": 0.036138509021365575,
"volume": 774.7967682741428,
"volume_molar": 16.664054281928536,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.91121262,
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"spacegroup": 2
},
{
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