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{
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"structure_string": "U3 Cl18\n1.0\n5.437531 -9.418080 0.000000\n5.437531 9.418080 0.000000\n0.000000 0.000000 5.945927\nU Cl\n3 18\ndirect\n0.666667 0.333333 0.516770 U\n0.333333 0.666667 0.483230 U\n0.000000 0.000000 0.000000 U\n0.773673 0.547347 0.275788 Cl\n0.559730 0.119459 0.757982 Cl\n0.880541 0.440270 0.757982 Cl\n0.559730 0.440270 0.757982 Cl\n0.440270 0.559730 0.242018 Cl\n0.119459 0.559730 0.242018 Cl\n0.440270 0.880541 0.242018 Cl\n0.892837 0.785673 0.760081 Cl\n0.214327 0.107163 0.760081 Cl\n0.892837 0.107163 0.760081 Cl\n0.107163 0.892837 0.239919 Cl\n0.785673 0.892837 0.239919 Cl\n0.107163 0.214327 0.239919 Cl\n0.226327 0.773673 0.724212 Cl\n0.547347 0.773673 0.724212 Cl\n0.226327 0.452653 0.724212 Cl\n0.452653 0.226327 0.275788 Cl\n0.773673 0.226327 0.275788 Cl\n",
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"structure_string": "W3 Cl18\n1.0\n5.229574 -9.057889 0.000000\n5.229574 9.057889 -0.000000\n-0.000000 0.000000 5.622163\nW Cl\n3 18\ndirect\n0.666667 0.333333 0.511025 W\n0.333333 0.666667 0.488974 W\n0.000000 0.000000 0.000000 W\n0.770620 0.229379 0.273820 Cl\n0.562694 0.437305 0.748178 Cl\n0.562695 0.125389 0.748178 Cl\n0.874610 0.437305 0.748178 Cl\n0.125389 0.562695 0.251822 Cl\n0.437305 0.874610 0.251822 Cl\n0.437305 0.562694 0.251822 Cl\n0.895992 0.104007 0.763154 Cl\n0.895992 0.791983 0.763154 Cl\n0.208016 0.104007 0.763154 Cl\n0.791983 0.895992 0.236846 Cl\n0.104007 0.208016 0.236846 Cl\n0.104007 0.895992 0.236846 Cl\n0.541241 0.770620 0.726179 Cl\n0.229379 0.458758 0.726179 Cl\n0.229379 0.770620 0.726179 Cl\n0.770620 0.541241 0.273820 Cl\n0.458758 0.229379 0.273820 Cl\n",
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"updated_at": "2022-09-04T14:36:12.149232Z",
"structure_string": "Ce2 Fe12 P7\n1.0\n8.991304 -0.000000 -0.000000\n-4.495652 7.786698 0.000000\n0.000000 0.000000 3.661468\nCe Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.000000 Ce\n0.429407 0.062273 0.000000 Fe\n0.901010 0.116524 0.500000 Fe\n0.215514 0.098990 0.500000 Fe\n0.564884 0.946147 0.500000 Fe\n0.053853 0.618736 0.500000 Fe\n0.883476 0.784487 0.500000 Fe\n0.727900 0.878216 0.000000 Fe\n0.121784 0.849684 0.000000 Fe\n0.150316 0.272100 0.000000 Fe\n0.937727 0.367135 0.000000 Fe\n0.632865 0.570593 0.000000 Fe\n0.381264 0.435117 0.500000 Fe\n0.604815 0.708725 0.500000 P\n0.405214 0.300657 0.000000 P\n0.895443 0.594786 0.000000 P\n0.699343 0.104557 0.000000 P\n0.103910 0.395185 0.500000 P\n0.291275 0.896090 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.556073 0.030858 2.750520\n1.166058 5.432422 2.750520\n0.072798 0.059165 6.481004\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199330 0.582253 0.280484 H\n0.417746 0.800669 0.719515 H\n0.800670 0.417746 0.719514 H\n0.674907 0.209815 0.766980 H\n0.790183 0.325094 0.233020 H\n0.731519 0.731518 0.842384 H\n0.209816 0.674905 0.766980 H\n0.181350 0.181351 0.452507 H\n0.818650 0.818651 0.547491 H\n0.268482 0.268481 0.157614 H\n0.325094 0.790184 0.233019 H\n0.582253 0.199330 0.280485 H\n0.276213 0.276212 0.826696 Cl\n0.723787 0.723787 0.173305 Cl\n0.715312 0.715310 0.704338 O\n0.284689 0.284688 0.295663 O\n0.834106 0.238999 0.739088 O\n0.761001 0.165894 0.260910 O\n0.239000 0.834105 0.739088 O\n0.165894 0.761000 0.260910 O\n",
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{
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"structure_string": "Rh9 S12\n1.0\n6.157623 -0.017370 -1.345632\n-1.702027 7.367673 -0.277537\n-0.008588 -0.003029 7.566799\nRh S\n9 12\ndirect\n0.548500 0.490706 0.782786 Rh\n0.451498 0.509293 0.217213 Rh\n0.548500 0.782786 0.490706 Rh\n0.945158 0.649643 0.649643 Rh\n0.054840 0.350356 0.350356 Rh\n0.500000 -0.000000 0.000000 Rh\n-0.000001 0.839241 0.160759 Rh\n-0.000000 0.160759 0.839241 Rh\n0.451498 0.217213 0.509293 Rh\n0.613201 0.715702 0.031496 S\n0.898492 0.857304 0.439421 S\n0.386797 0.968503 0.284297 S\n0.386797 0.284298 0.968504 S\n0.613201 0.031496 0.715702 S\n0.110380 0.882084 0.882084 S\n0.889619 0.117915 0.117915 S\n0.898492 0.439421 0.857304 S\n0.101507 0.142696 0.560579 S\n0.101507 0.560579 0.142696 S\n0.271803 0.584751 0.584751 S\n0.728195 0.415249 0.415249 S\n",
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"structure_string": "Ba2 Ti6 N2 O11\n1.0\n3.904715 -0.001929 0.000543\n-1.948722 7.728349 -0.006629\n-0.001671 -1.266554 9.168893\nBa Ti N O\n2 6 2 11\ndirect\n0.547833 0.095852 0.773563 Ba\n0.448262 0.896776 0.235643 Ba\n0.113998 0.228240 0.094341 Ti\n0.170665 0.341574 0.439498 Ti\n0.239079 0.478315 0.771718 Ti\n0.750742 0.501735 0.220818 Ti\n0.831653 0.663516 0.559299 Ti\n0.883356 0.766877 0.911590 Ti\n0.639422 0.279093 0.111313 N\n0.997546 0.995281 0.000140 N\n0.831572 0.663343 0.088535 O\n0.358155 0.716471 0.882839 O\n0.298013 0.596233 0.571152 O\n0.243970 0.488179 0.251365 O\n0.074096 0.148447 0.302929 O\n0.702441 0.405124 0.428854 O\n0.167274 0.334749 0.908534 O\n0.130871 0.261920 0.617003 O\n0.875276 0.750806 0.390575 O\n0.755765 0.511710 0.753634 O\n0.925200 0.850586 0.704285 O\n",
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"structure_string": "Nb4 Tl4 O13\n1.0\n-0.000000 5.386495 5.386495\n5.386495 0.000000 5.386495\n5.386495 5.386495 -0.000000\nNb Tl O\n4 4 13\ndirect\n0.499506 0.000165 0.000165 Nb\n0.000165 0.000165 0.000165 Nb\n0.000165 0.499506 0.000165 Nb\n0.000165 0.000165 0.499506 Nb\n0.006654 0.497782 0.497782 Tl\n0.497782 0.497782 0.497782 Tl\n0.497782 0.497782 0.006654 Tl\n0.497782 0.006654 0.497782 Tl\n0.938121 0.938121 0.311877 O\n0.624999 0.624999 0.624999 O\n0.311877 0.938121 0.311877 O\n0.311877 0.311877 0.938121 O\n0.938121 0.311877 0.938121 O\n0.061555 0.688444 0.061555 O\n0.061555 0.061555 0.688444 O\n0.688444 0.688444 0.061555 O\n0.061555 0.688444 0.688444 O\n0.938121 0.311877 0.311877 O\n0.688444 0.061555 0.061555 O\n0.688444 0.061555 0.688444 O\n0.311877 0.938121 0.938121 O\n",
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"structure_string": "Sn1 H10 C6 O4\n1.0\n4.772925 -0.033913 0.642250\n1.116640 6.057171 1.354479\n-0.015159 0.180457 6.669512\nSn H C O\n1 10 6 4\ndirect\n0.012994 0.821168 0.692737 Sn\n0.783276 0.729501 0.381560 H\n0.988097 0.482602 0.522290 H\n0.242787 0.912793 0.003897 H\n0.861320 0.957810 0.046725 H\n0.164746 0.684511 0.338777 H\n0.817920 0.223979 0.259009 H\n0.591770 0.437786 0.351586 H\n0.208048 0.418340 0.126430 H\n0.434206 0.204538 0.033845 H\n0.037968 0.159706 0.863192 H\n0.043178 0.983296 0.932705 C\n0.982869 0.659013 0.452776 C\n0.470178 0.125480 0.467381 C\n0.555790 0.516848 0.918060 C\n0.591754 0.290663 0.290256 C\n0.434217 0.351658 0.095180 C\n0.786418 0.577528 0.938752 O\n0.600615 0.056474 0.632186 O\n0.239512 0.064840 0.446727 O\n0.425392 0.585823 0.753234 O\n",
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"structure_string": "Sm2 Mn12 P7\n1.0\n0.000000 9.332538 0.000552\n3.645639 0.000000 0.000000\n0.000000 -4.665617 -8.082270\nSm Mn P\n2 12 7\ndirect\n0.666664 0.500000 0.333332 Sm\n0.333332 0.000000 0.666667 Sm\n0.895228 0.500000 0.121921 Mn\n0.226690 0.500000 0.104770 Mn\n0.878082 0.500000 0.773309 Mn\n0.392951 0.500000 0.437165 Mn\n0.044212 0.500000 0.607048 Mn\n0.562837 0.500000 0.955788 Mn\n0.155159 0.000000 0.274699 Mn\n0.119539 0.000000 0.844838 Mn\n0.952133 0.000000 0.375542 Mn\n0.423408 0.000000 0.047868 Mn\n0.624459 0.000000 0.576594 Mn\n0.725305 0.000000 0.880463 Mn\n0.408273 0.000000 0.291825 P\n0.279756 0.500000 0.875619 P\n0.124381 0.500000 0.404137 P\n0.595863 0.500000 0.720245 P\n0.000001 0.000000 -0.000000 P\n0.883550 0.000000 0.591725 P\n0.708180 0.000000 0.116454 P\n",
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"density_atomic": 0.07637080008990174,
"volume": 274.97420447709516,
"volume_molar": 7.885396974905187,
"formula_full": "Sm2 Mn12 P7",
"formula_reduced": "Sm2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy_above_hull": 4.481935387931034,
"spacegroup": 174
}
]
}