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{
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.347356 -0.000035 0.000047\n-1.673708 2.898874 0.000105\n0.000480 0.001716 35.992021\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666653 0.333360 0.415036 Te\n0.666568 0.333222 0.520666 Te\n0.333246 0.666536 0.098586 Mo\n0.333293 0.666622 0.467870 Mo\n0.666824 0.333527 0.274520 Mo\n0.666648 0.333318 0.661974 W\n0.333460 0.666802 0.320822 Se\n0.333286 0.666599 0.708416 Se\n0.333528 0.666918 0.228199 Se\n0.333351 0.666697 0.615455 Se\n0.666606 0.333257 0.056429 S\n0.666547 0.333150 0.140775 S\n",
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{
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"structure_string": "Fe2 P2 H12 N2 O10\n1.0\n4.780007 0.000000 0.000000\n0.000000 5.684895 0.000000\n0.000000 0.000000 8.871192\nFe P H N O\n2 2 12 2 10\ndirect\n0.509689 0.500000 0.023568 Fe\n0.009689 0.000000 0.976432 Fe\n0.071303 0.500000 0.804816 P\n0.571303 0.000000 0.195184 P\n0.570550 0.138921 0.807161 H\n0.570550 0.861080 0.807161 H\n0.070550 0.638921 0.192839 H\n0.127170 0.150726 0.593504 H\n0.127170 0.849275 0.593504 H\n0.070550 0.361080 0.192839 H\n0.627171 0.650726 0.406496 H\n0.955792 0.000000 0.456046 H\n0.455792 0.500000 0.543954 H\n0.318284 0.000000 0.462937 H\n0.818284 0.500000 0.537062 H\n0.627171 0.349275 0.406496 H\n0.632529 0.500000 0.472495 N\n0.132529 0.000000 0.527505 N\n0.716060 0.218135 0.118967 O\n0.716060 0.781866 0.118967 O\n0.216060 0.281865 0.881033 O\n0.216060 0.718136 0.881033 O\n0.755239 0.500000 0.831224 O\n0.131824 0.500000 0.633262 O\n0.255239 0.000000 0.168776 O\n0.192484 0.500000 0.207771 O\n0.631824 0.000000 0.366738 O\n0.692484 0.000000 0.792229 O\n",
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{
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"structure_string": "K4 Fe2 H8 S4 O20\n1.0\n6.782686 -0.033474 -2.503118\n-2.280643 9.986121 -3.505594\n0.016268 -0.015202 6.459380\nK Fe H S O\n4 2 8 4 20\ndirect\n0.746433 0.900899 0.189104 K\n0.253569 0.099101 0.810897 K\n0.238118 0.575496 0.812831 K\n0.761883 0.424505 0.187170 K\n0.473038 0.750054 0.498506 Fe\n0.526964 0.249947 0.501495 Fe\n0.073624 0.714062 0.369484 H\n0.827894 0.205161 0.343863 H\n0.172108 0.794840 0.656138 H\n0.926378 0.285938 0.630517 H\n0.820301 0.700834 0.562855 H\n0.151219 0.141622 0.375400 H\n0.848783 0.858379 0.624601 H\n0.179700 0.299166 0.437146 H\n0.273261 0.924948 0.173206 S\n0.726741 0.075053 0.826795 S\n0.728983 0.584136 0.813467 S\n0.271018 0.415865 0.186534 S\n0.165309 0.428756 0.350864 O\n0.875004 0.636081 0.064068 O\n0.124998 0.363919 0.935933 O\n0.229472 0.230171 0.500372 O\n0.400160 0.548921 0.243551 O\n0.770529 0.769830 0.499629 O\n0.834693 0.571245 0.649137 O\n0.599841 0.451080 0.756450 O\n0.409315 0.320404 0.217428 O\n0.433729 0.045925 0.237917 O\n0.622670 0.185171 0.787995 O\n0.377332 0.814829 0.212006 O\n0.846079 0.041783 0.679027 O\n0.153922 0.958217 0.320974 O\n0.858364 0.121344 0.084559 O\n0.141638 0.878657 0.915442 O\n0.566272 0.954075 0.762084 O\n0.189384 0.729367 0.518712 O\n0.590686 0.679597 0.782573 O\n0.810618 0.270634 0.481289 O\n",
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"volume": 348.8746216927191,
"volume_molar": 17.50810066187753,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.123721241666667,
"spacegroup": 156
}
]
}