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{
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{
"id": "mp-733763",
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"structure_string": "Cr4 Hg4 H4 O18\n1.0\n2.665134 6.028570 0.000000\n-2.665134 6.028570 0.000000\n0.000000 4.373505 12.788110\nCr Hg H O\n4 4 4 18\ndirect\n0.160868 0.541244 0.598271 Cr\n0.458756 0.839132 0.901729 Cr\n0.839132 0.458756 0.401729 Cr\n0.541244 0.160868 0.098271 Cr\n0.345835 0.901918 0.624647 Hg\n0.098082 0.654165 0.875353 Hg\n0.654165 0.098082 0.375353 Hg\n0.901918 0.345835 0.124647 Hg\n0.776455 0.294155 0.788658 H\n0.705845 0.223545 0.711342 H\n0.223545 0.705845 0.211342 H\n0.294155 0.776455 0.288658 H\n0.310980 0.590113 0.665206 O\n0.409887 0.689020 0.834794 O\n0.689020 0.409887 0.334794 O\n0.590113 0.310980 0.165206 O\n0.878317 0.612172 0.667751 O\n0.387828 0.121683 0.832249 O\n0.121683 0.387828 0.332249 O\n0.612172 0.878317 0.167751 O\n0.395720 0.201759 0.573487 O\n0.798241 0.604280 0.926513 O\n0.604280 0.798241 0.426513 O\n0.201759 0.395720 0.073487 O\n0.091869 0.738167 0.486652 O\n0.261833 0.908131 0.013348 O\n0.908131 0.261833 0.513348 O\n0.738167 0.091869 0.986652 O\n0.854626 0.145374 0.750000 O\n0.145374 0.854626 0.250000 O\n",
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{
"id": "mp-1198067",
"created_at": "2022-09-04T14:47:15.978204Z",
"structure_string": "Cr4 H16 N4 O14\n1.0\n3.803955 6.733642 0.000000\n-3.803955 6.733642 0.000000\n0.000000 0.440802 7.819515\nCr H N O\n4 16 4 14\ndirect\n0.769264 0.432259 0.639619 Cr\n0.567741 0.230736 0.860381 Cr\n0.230736 0.567741 0.360381 Cr\n0.432259 0.769264 0.139619 Cr\n0.904581 0.298760 0.266540 H\n0.701240 0.095419 0.233460 H\n0.095419 0.701240 0.733460 H\n0.298760 0.904581 0.766540 H\n0.001374 0.425879 0.160236 H\n0.574121 0.998626 0.339764 H\n0.998626 0.574121 0.839764 H\n0.425879 0.001374 0.660236 H\n0.920530 0.298405 0.047961 H\n0.701595 0.079470 0.452039 H\n0.079470 0.701595 0.952039 H\n0.298405 0.920530 0.547961 H\n0.129781 0.168981 0.165734 H\n0.831019 0.870219 0.334266 H\n0.870219 0.831019 0.834266 H\n0.168981 0.129781 0.665734 H\n0.988394 0.298543 0.158001 N\n0.701457 0.011606 0.341999 N\n0.011606 0.701457 0.841999 N\n0.298543 0.988394 0.658001 N\n0.552438 0.447562 0.750000 O\n0.447562 0.552438 0.250000 O\n0.857378 0.254884 0.497722 O\n0.745116 0.142622 0.002278 O\n0.142622 0.745116 0.502278 O\n0.254884 0.857378 0.997722 O\n0.947902 0.369473 0.778832 O\n0.630527 0.052098 0.721168 O\n0.052098 0.630527 0.221168 O\n0.369473 0.947902 0.278832 O\n0.705655 0.648245 0.548868 O\n0.351755 0.294345 0.951132 O\n0.294345 0.351755 0.451132 O\n0.648245 0.705655 0.048868 O\n",
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"formula_full": "Cr4 H16 N4 O14",
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},
{
"id": "mp-1226437",
"created_at": "2022-09-04T14:45:03.106973Z",
"structure_string": "Cr4 H4 Pb8 Cl2 O20 F2\n1.0\n7.003949 0.000000 0.000000\n0.000000 7.717162 0.000000\n0.000000 0.000000 11.953051\nCr H Pb Cl O F\n4 4 8 2 20 2\ndirect\n0.352924 0.500000 0.002077 Cr\n0.352445 0.500000 0.498103 Cr\n0.647555 0.000000 0.998103 Cr\n0.647076 0.000000 0.502077 Cr\n0.844343 0.795861 0.750986 H\n0.844343 0.204139 0.750986 H\n0.155657 0.704139 0.250986 H\n0.155657 0.295861 0.250986 H\n0.580359 0.750337 0.250322 Pb\n0.580359 0.249663 0.250322 Pb\n0.419641 0.749663 0.750322 Pb\n0.419641 0.250337 0.750322 Pb\n0.876441 0.500000 0.898954 Pb\n0.875968 0.500000 0.598971 Pb\n0.124032 0.000000 0.098971 Pb\n0.123559 0.000000 0.398954 Pb\n0.923085 0.500000 0.269416 Cl\n0.076915 0.000000 0.769416 Cl\n0.218199 0.673621 0.989103 O\n0.218199 0.326379 0.989103 O\n0.218399 0.674193 0.511941 O\n0.218399 0.325807 0.511941 O\n0.781601 0.825807 0.011941 O\n0.781601 0.174193 0.011941 O\n0.781801 0.826379 0.489103 O\n0.781801 0.173621 0.489103 O\n0.508356 0.500000 0.891873 O\n0.508761 0.500000 0.607800 O\n0.491239 0.000000 0.107800 O\n0.491644 0.000000 0.391873 O\n0.767358 0.688418 0.749718 O\n0.767358 0.311582 0.749718 O\n0.232642 0.811582 0.249718 O\n0.232642 0.188418 0.249718 O\n0.472865 0.500000 0.124207 O\n0.471245 0.500000 0.375867 O\n0.528755 0.000000 0.875867 O\n0.527135 0.000000 0.624207 O\n0.871394 0.000000 0.250191 F\n0.128606 0.500000 0.750191 F\n",
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"chemical_system": "Cl-Cr-F-H-O-Pb",
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"density_atomic": 0.06191282583836804,
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"formula_full": "Cr4 H4 Pb8 Cl2 O20 F2",
"formula_reduced": "Cr2H2Pb4ClO10F",
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"energy": -257.01561914,
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"spacegroup": 31
},
{
"id": "mp-1227848",
"created_at": "2022-09-04T14:40:56.583966Z",
"structure_string": "Cr4 H56 C20 N12 O14\n1.0\n12.124097 0.000000 0.000000\n0.000000 8.365946 0.000000\n0.000000 3.939109 10.521671\nCr H C N O\n4 56 20 12 14\ndirect\n0.604444 0.841456 0.311085 Cr\n0.901140 0.365385 0.802100 Cr\n0.401140 0.634615 0.197900 Cr\n0.104444 0.158544 0.688915 Cr\n0.743423 0.805301 0.772871 H\n0.757401 0.305368 0.273366 H\n0.257401 0.694632 0.726634 H\n0.243423 0.194699 0.227129 H\n0.362712 0.964648 0.589991 H\n0.137532 0.464643 0.089901 H\n0.637532 0.535357 0.910099 H\n0.862712 0.035352 0.410009 H\n0.773733 0.024871 0.691068 H\n0.726853 0.525069 0.191288 H\n0.226853 0.474931 0.808712 H\n0.273733 0.975129 0.308932 H\n0.421897 0.084079 0.438371 H\n0.078145 0.584337 0.938658 H\n0.578145 0.415663 0.061342 H\n0.921897 0.915921 0.561629 H\n0.655393 0.235317 0.577560 H\n0.844854 0.735671 0.077923 H\n0.344854 0.264329 0.922077 H\n0.155393 0.764683 0.422440 H\n0.424556 0.907102 0.886341 H\n0.078281 0.406573 0.384959 H\n0.578281 0.593427 0.615041 H\n0.924556 0.092898 0.113659 H\n0.597407 0.072383 0.926726 H\n0.902493 0.572632 0.426629 H\n0.402493 0.427368 0.573371 H\n0.097407 0.927617 0.073274 H\n0.347590 0.190737 0.525856 H\n0.152198 0.691405 0.025913 H\n0.652198 0.308595 0.974087 H\n0.847590 0.809263 0.474144 H\n0.631405 0.149666 0.453569 H\n0.868754 0.650385 0.953207 H\n0.368754 0.349615 0.046793 H\n0.131405 0.850334 0.546431 H\n0.723688 0.965502 0.926124 H\n0.776780 0.464857 0.426348 H\n0.276780 0.535143 0.573652 H\n0.223688 0.034498 0.073876 H\n0.554667 0.329115 0.457601 H\n0.945401 0.828932 0.957390 H\n0.445401 0.171068 0.042610 H\n0.054667 0.670885 0.542399 H\n0.353910 0.063603 0.763242 H\n0.146574 0.564111 0.262174 H\n0.646574 0.435889 0.737826 H\n0.853910 0.936397 0.236758 H\n0.599553 0.844993 0.979862 H\n0.900574 0.344579 0.480181 H\n0.400574 0.655421 0.519819 H\n0.099553 0.155007 0.020138 H\n0.678693 0.913502 0.625065 H\n0.821539 0.414144 0.125021 H\n0.321539 0.585856 0.874979 H\n0.178693 0.086498 0.374935 H\n0.592716 0.208019 0.517120 C\n0.907159 0.708210 0.017186 C\n0.407159 0.291790 0.982814 C\n0.092716 0.791981 0.482880 C\n0.403862 0.084156 0.534008 C\n0.096310 0.584295 0.034258 C\n0.596310 0.415705 0.965742 C\n0.903862 0.915844 0.465992 C\n0.634699 0.962189 0.910675 C\n0.865768 0.461893 0.410911 C\n0.365768 0.538107 0.589089 C\n0.134699 0.037811 0.089325 C\n0.708043 0.928160 0.712845 C\n0.792551 0.428293 0.213069 C\n0.292551 0.571707 0.786931 C\n0.208043 0.071840 0.287155 C\n0.517115 0.022926 0.723750 C\n0.983372 0.523834 0.223710 C\n0.483372 0.476166 0.776290 C\n0.017115 0.977074 0.276250 C\n0.507664 0.096717 0.596159 N\n0.992433 0.596728 0.096289 N\n0.492433 0.403272 0.903711 N\n0.007664 0.903283 0.403841 N\n0.616627 0.975241 0.778805 N\n0.884097 0.474833 0.279125 N\n0.384097 0.525167 0.720875 N\n0.116627 0.024759 0.221195 N\n0.426038 0.996406 0.796109 N\n0.074471 0.499787 0.296406 N\n0.574471 0.500213 0.703594 N\n0.926038 0.003594 0.203891 N\n0.560654 0.036873 0.251269 O\n0.908430 0.570703 0.765596 O\n0.408430 0.429297 0.234404 O\n0.060654 0.963127 0.748731 O\n0.609185 0.780574 0.467015 O\n0.907824 0.272355 0.957463 O\n0.407824 0.727645 0.042537 O\n0.109185 0.219426 0.532985 O\n0.728872 0.827941 0.256966 O\n0.784009 0.319430 0.747653 O\n0.284009 0.680570 0.252347 O\n0.228872 0.172059 0.743034 O\n0.515811 0.700247 0.269185 O\n0.015811 0.299753 0.730815 O\n",
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"formula_full": "Cr4 H56 C20 N12 O14",
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{
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"structure_string": "Cr4 H48 I6 N18\n1.0\n3.878991 -6.718610 0.000000\n3.878991 6.718610 0.000000\n0.000000 0.000000 18.323307\nCr H I N\n4 48 6 18\ndirect\n0.333333 0.666667 0.325771 Cr\n0.666667 0.333333 0.674229 Cr\n0.666667 0.333333 0.825771 Cr\n0.333333 0.666667 0.174229 Cr\n0.384041 0.402788 0.250000 H\n0.597212 0.981253 0.250000 H\n0.018747 0.615959 0.250000 H\n0.597212 0.615959 0.250000 H\n0.018747 0.402788 0.250000 H\n0.384041 0.981253 0.250000 H\n0.615959 0.597212 0.750000 H\n0.402788 0.018747 0.750000 H\n0.981253 0.384041 0.750000 H\n0.402788 0.384041 0.750000 H\n0.981253 0.597212 0.750000 H\n0.615959 0.018747 0.750000 H\n0.219937 0.780063 0.449142 H\n0.219937 0.439874 0.449142 H\n0.560126 0.780063 0.449142 H\n0.780063 0.219937 0.550858 H\n0.780063 0.560126 0.550858 H\n0.439874 0.219937 0.550858 H\n0.780063 0.219937 0.949142 H\n0.780063 0.560126 0.949142 H\n0.439874 0.219937 0.949142 H\n0.219937 0.780063 0.050858 H\n0.219937 0.439874 0.050858 H\n0.560126 0.780063 0.050858 H\n0.268310 0.944704 0.383237 H\n0.055296 0.323607 0.383237 H\n0.676393 0.731690 0.383237 H\n0.055296 0.731690 0.383237 H\n0.676393 0.944704 0.383237 H\n0.268310 0.323607 0.383237 H\n0.731690 0.055296 0.616763 H\n0.944704 0.676393 0.616763 H\n0.323607 0.268310 0.616763 H\n0.944704 0.268310 0.616763 H\n0.323607 0.055296 0.616763 H\n0.731690 0.676393 0.616763 H\n0.731690 0.055296 0.883237 H\n0.944704 0.676393 0.883237 H\n0.323607 0.268310 0.883237 H\n0.944704 0.268310 0.883237 H\n0.323607 0.055296 0.883237 H\n0.731690 0.676393 0.883237 H\n0.268310 0.944704 0.116763 H\n0.055296 0.323607 0.116763 H\n0.676393 0.731690 0.116763 H\n0.055296 0.731690 0.116763 H\n0.676393 0.944704 0.116763 H\n0.268310 0.323607 0.116763 H\n0.000000 0.000000 0.250000 I\n0.000000 0.000000 0.750000 I\n0.333333 0.666667 0.918380 I\n0.666667 0.333333 0.081620 I\n0.666667 0.333333 0.418380 I\n0.333333 0.666667 0.581620 I\n0.445602 0.554398 0.250000 N\n0.445602 0.891204 0.250000 N\n0.108796 0.554398 0.250000 N\n0.554398 0.445602 0.750000 N\n0.554398 0.108796 0.750000 N\n0.891204 0.445602 0.750000 N\n0.204677 0.795323 0.394118 N\n0.204677 0.409355 0.394118 N\n0.590645 0.795323 0.394118 N\n0.795323 0.204677 0.605882 N\n0.795323 0.590645 0.605882 N\n0.409355 0.204677 0.605882 N\n0.795323 0.204677 0.894118 N\n0.795323 0.590645 0.894118 N\n0.409355 0.204677 0.894118 N\n0.204677 0.795323 0.105882 N\n0.204677 0.409355 0.105882 N\n0.590645 0.795323 0.105882 N\n",
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{
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