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{
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.348297 0.000000 -0.000000\n-1.674149 2.899742 -0.001484\n-0.000000 -0.017950 34.796881\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333772 0.667547 0.717575 Te\n0.333223 0.666447 0.607786 Te\n0.333252 0.666506 0.097693 Mo\n0.333412 0.666825 0.462465 Mo\n0.666568 0.333136 0.280052 W\n0.666750 0.333497 0.662733 W\n0.666271 0.332540 0.049858 Se\n0.666388 0.332772 0.414576 Se\n0.666763 0.333524 0.145579 Se\n0.666996 0.333991 0.510346 Se\n0.333539 0.667077 0.323850 S\n0.333068 0.666137 0.236236 S\n",
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{
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"structure_string": "Ba1 La1 Ti1 Cu1 O6\n1.0\n4.850076 -0.000000 2.800193\n1.616692 4.572695 2.800193\n-0.000000 -0.000000 5.600385\nBa La Ti Cu O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500001 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750001 0.750000 Cu\n0.003178 0.496822 0.496822 O\n0.496822 0.003179 0.003178 O\n0.003178 0.496822 0.003178 O\n0.496822 0.003179 0.496821 O\n0.496822 0.496822 0.003178 O\n0.003179 0.003179 0.496822 O\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.414943 -0.000000 0.000010\n-1.707472 2.957360 0.000133\n0.000109 0.001880 40.068021\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333367 0.666735 0.706208 Te\n0.666750 0.333500 0.420993 Te\n0.666699 0.333412 0.514471 Te\n0.333465 0.666932 0.612594 Te\n0.333405 0.666817 0.467815 Mo\n0.666654 0.333328 0.281744 Mo\n0.333196 0.666373 0.093956 W\n0.666721 0.333453 0.659541 W\n0.666539 0.333056 0.052956 Se\n0.666506 0.333006 0.135071 Se\n0.333325 0.666653 0.319140 S\n0.333372 0.666735 0.244258 S\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.405860 0.000002 -0.000000\n-1.702929 2.949559 -0.000011\n-0.000005 -0.000167 36.672182\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333349 0.666699 0.331053 Te\n0.333358 0.666723 0.709089 Te\n0.333344 0.666690 0.228630 Te\n0.333338 0.666680 0.606405 Te\n0.333317 0.666630 0.096009 Mo\n0.666677 0.333356 0.279919 Mo\n0.333326 0.666651 0.469221 W\n0.666678 0.333363 0.657819 W\n0.666672 0.333349 0.424171 Se\n0.666633 0.333268 0.514324 Se\n0.666631 0.333263 0.055099 S\n0.666664 0.333325 0.137008 S\n",
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{
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"structure_string": "Co1 Sn1 H12 O6 F6\n1.0\n6.471602 0.089035 -0.692306\n-0.779639 6.425085 -0.692307\n0.077798 0.089036 6.508062\nCo Sn H O F\n1 1 12 6 6\ndirect\n0.500001 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.347094 0.182599 0.695404 H\n0.695404 0.347093 0.182597 H\n0.182599 0.695404 0.347094 H\n0.304596 0.652907 0.817401 H\n0.817401 0.304595 0.652907 H\n0.687723 0.899162 0.545508 H\n0.454491 0.312277 0.100838 H\n0.100838 0.454490 0.312277 H\n0.312277 0.100839 0.454491 H\n0.545509 0.687725 0.899161 H\n0.899161 0.545511 0.687722 H\n0.652906 0.817403 0.304594 H\n0.602672 0.799330 0.440789 O\n0.559210 0.397328 0.200671 O\n0.397328 0.200672 0.559209 O\n0.440790 0.602672 0.799329 O\n0.200670 0.559211 0.397328 O\n0.799330 0.440791 0.602671 O\n0.865851 0.062814 0.726023 F\n0.062813 0.726023 0.865850 F\n0.726023 0.865850 0.062812 F\n0.134148 0.937187 0.273975 F\n0.273977 0.134149 0.937188 F\n0.937187 0.273977 0.134148 F\n",
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"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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"Ba",
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Sc-Si",
"density": 3.79937411208992,
"density_atomic": 0.07352312818897822,
"volume": 326.4278954278474,
"volume_molar": 8.19081139273774,
"formula_full": "Ba2 Na2 Sc2 Si4 O14",
"formula_reduced": "BaNaScSi2O7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.259920993333333,
"spacegroup": 11
}
]
}