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{
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{
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{
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"structure_string": "Cd4 H56 C20 N12 Cl12\n1.0\n6.879359 7.864518 -3.578739\n6.879359 -7.864518 -3.578739\n0.009650 0.000000 -12.010985\nCd H C N Cl\n4 56 20 12 12\ndirect\n0.333361 0.884384 0.079630 Cd\n0.115616 0.666639 0.420370 Cd\n0.666639 0.115616 0.920370 Cd\n0.884384 0.333361 0.579630 Cd\n0.629331 0.590122 0.023479 H\n0.409878 0.370669 0.476521 H\n0.370669 0.409878 0.976521 H\n0.590122 0.629331 0.523479 H\n0.651154 0.526958 0.900353 H\n0.473042 0.348846 0.599647 H\n0.348846 0.473042 0.099647 H\n0.526958 0.651154 0.400353 H\n0.646530 0.422022 0.049370 H\n0.577978 0.353470 0.450630 H\n0.353470 0.577978 0.950630 H\n0.422022 0.646530 0.549370 H\n0.994073 0.509541 0.834629 H\n0.490459 0.005927 0.665371 H\n0.005927 0.490459 0.165371 H\n0.509541 0.994073 0.334629 H\n0.853262 0.399461 0.875634 H\n0.600539 0.146738 0.624366 H\n0.146738 0.600539 0.124366 H\n0.399461 0.853262 0.375634 H\n0.884033 0.552153 0.752418 H\n0.447847 0.115967 0.747582 H\n0.115967 0.447847 0.247582 H\n0.552153 0.884033 0.252418 H\n0.747583 0.466673 0.178948 H\n0.533327 0.252417 0.321052 H\n0.252417 0.533327 0.821052 H\n0.466673 0.747583 0.678948 H\n0.772332 0.557921 0.268875 H\n0.442079 0.227668 0.231125 H\n0.227668 0.442079 0.731125 H\n0.557921 0.772332 0.768875 H\n0.636579 0.575798 0.216713 H\n0.424202 0.363421 0.283287 H\n0.363421 0.424202 0.783287 H\n0.575798 0.636579 0.716713 H\n0.886064 0.862943 0.003767 H\n0.137057 0.113936 0.496233 H\n0.113936 0.137057 0.996233 H\n0.862943 0.886064 0.503767 H\n0.767328 0.805034 0.156579 H\n0.194966 0.232672 0.343421 H\n0.232672 0.194966 0.843421 H\n0.805034 0.767328 0.656579 H\n0.930030 0.774247 0.135954 H\n0.225753 0.069970 0.364046 H\n0.069970 0.225753 0.864046 H\n0.774247 0.930030 0.635954 H\n0.047048 0.758803 0.914165 H\n0.241197 0.952952 0.585835 H\n0.952952 0.241197 0.085835 H\n0.758803 0.047048 0.414165 H\n0.018841 0.721488 0.793604 H\n0.278512 0.981159 0.706396 H\n0.981159 0.278512 0.206396 H\n0.721488 0.018841 0.293604 H\n0.678044 0.521371 0.982109 C\n0.478629 0.321956 0.517891 C\n0.321956 0.478629 0.017891 C\n0.521371 0.678044 0.482109 C\n0.891937 0.501548 0.844801 C\n0.498453 0.108063 0.655199 C\n0.108063 0.498453 0.155199 C\n0.501548 0.891937 0.344801 C\n0.738789 0.560283 0.191532 C\n0.439717 0.261211 0.308468 C\n0.261211 0.439717 0.808468 C\n0.560283 0.738789 0.691532 C\n0.854189 0.782982 0.093883 C\n0.217018 0.145811 0.406117 C\n0.145811 0.217018 0.906117 C\n0.782982 0.854189 0.593883 C\n0.874512 0.643827 0.967703 C\n0.356173 0.125488 0.532297 C\n0.125488 0.356173 0.032297 C\n0.643827 0.874512 0.467703 C\n0.817991 0.553988 0.939393 N\n0.446012 0.182009 0.560607 N\n0.182009 0.446012 0.060607 N\n0.553988 0.817991 0.439393 N\n0.987251 0.713411 0.886119 N\n0.286589 0.012749 0.613881 N\n0.012749 0.286589 0.113881 N\n0.713411 0.987251 0.386119 N\n0.819826 0.663046 0.077607 N\n0.336954 0.180174 0.422393 N\n0.180174 0.336954 0.922393 N\n0.663046 0.819826 0.577607 N\n0.244331 0.853506 0.917375 Cl\n0.146494 0.755669 0.582625 Cl\n0.755669 0.146494 0.082625 Cl\n0.853506 0.244331 0.417375 Cl\n0.336363 0.663637 0.250000 Cl\n0.663637 0.336363 0.750000 Cl\n0.113752 0.886248 0.250000 Cl\n0.886248 0.113752 0.750000 Cl\n0.417696 0.119170 0.044795 Cl\n0.880830 0.582304 0.455205 Cl\n0.582304 0.880830 0.955205 Cl\n0.119170 0.417696 0.544795 Cl\n",
"nsites": 104,
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"elements": [
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],
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"formula_full": "Cd4 H56 C20 N12 Cl12",
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{
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"structure_string": "Tl1 Cu7 S4\n1.0\n3.838985 0.000000 0.000000\n-1.895465 -7.181976 0.000000\n-1.904455 0.003633 -7.199451\nTl Cu S\n1 7 4\ndirect\n0.247849 0.506579 0.500106 Tl\n0.617459 0.839017 0.884616 Cu\n0.905897 0.157340 0.112403 Cu\n0.235760 0.880213 0.155089 Cu\n0.200320 0.108213 0.852424 Cu\n0.573086 0.431792 0.023482 Cu\n0.849357 0.937113 0.407352 Cu\n0.508894 0.067245 0.602297 Cu\n0.796654 0.306240 0.826755 S\n0.660772 0.697780 0.164421 S\n0.022301 0.824419 0.695270 S\n0.507650 0.168050 0.303785 S\n",
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],
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{
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"structure_string": "Ce2 Co2 Si4\n1.0\n2.029459 -8.243230 0.000000\n2.029459 8.243230 0.000000\n0.000000 0.000000 4.018042\nCe Co Si\n2 2 4\ndirect\n0.109094 0.890906 0.250000 Ce\n0.890906 0.109094 0.750000 Ce\n0.678257 0.321743 0.750000 Co\n0.321743 0.678257 0.250000 Co\n0.750257 0.249743 0.250000 Si\n0.249743 0.750257 0.750000 Si\n0.540838 0.459162 0.750000 Si\n0.459162 0.540838 0.250000 Si\n",
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}