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{
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{
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"structure_string": "Na4 Cr4 O14\n1.0\n6.730200 0.217728 -2.562868\n-1.798975 4.857958 4.739901\n1.914179 -4.823912 4.666438\nNa Cr O\n4 4 14\ndirect\n0.681788 0.941038 0.624778 Na\n0.318213 0.058963 0.375222 Na\n0.247673 0.358785 0.835777 Na\n0.752328 0.641216 0.164223 Na\n0.201425 0.822173 0.864379 Cr\n0.798576 0.177828 0.135620 Cr\n0.758997 0.499323 0.658642 Cr\n0.241004 0.500677 0.341358 Cr\n0.224555 0.335257 0.498187 O\n0.775446 0.664744 0.501813 O\n0.372558 0.467413 0.163214 O\n0.627444 0.532588 0.836786 O\n0.353460 0.749904 0.439313 O\n0.646541 0.250097 0.560687 O\n0.220387 0.010541 0.734437 O\n0.123330 0.857965 0.079271 O\n0.779614 0.989460 0.265562 O\n0.012874 0.564855 0.749784 O\n0.583217 0.198519 0.125866 O\n0.416784 0.801482 0.874134 O\n0.876672 0.142035 0.920728 O\n-0.012873 0.435146 0.250217 O\n",
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{
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"structure_string": "Ba4 Li6 Ta2 N8\n1.0\n5.675742 0.000128 -0.000024\n2.837672 5.644427 0.007763\n2.837754 0.318950 9.736830\nBa Li Ta N\n4 6 2 8\ndirect\n0.067227 0.692634 0.111091 Ba\n0.932771 0.307367 0.888909 Ba\n0.370945 0.807369 0.388912 Ba\n0.629053 0.192632 0.611089 Ba\n0.111970 0.312216 0.544458 Li\n0.888028 0.687785 0.455542 Li\n0.468645 0.187783 0.955540 Li\n0.611316 0.750005 0.750001 Li\n0.388682 0.249996 0.249999 Li\n0.531353 0.812218 0.044460 Li\n0.867289 0.250005 0.250000 Ta\n0.132709 0.749996 0.750000 Ta\n0.938398 0.388787 0.386648 N\n0.061600 0.611214 0.613352 N\n0.741351 0.006462 0.338092 N\n0.258647 0.993539 0.661908 N\n0.585910 0.493539 0.161910 N\n0.213834 0.111223 0.113356 N\n0.414088 0.506462 0.838090 N\n0.786164 0.888778 0.886644 N\n",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.254693 0.000019 -0.000129\n-1.627329 2.818652 -0.000022\n-0.001378 -0.001046 34.001510\nMo W Se S\n2 2 4 4\ndirect\n0.332917 0.666638 0.088541 Mo\n0.666581 0.333300 0.284346 Mo\n0.333461 0.666735 0.473604 W\n0.667037 0.333321 0.656425 W\n0.333306 0.666679 0.334313 Se\n0.666195 0.333265 0.038618 Se\n0.666309 0.333334 0.138534 Se\n0.333186 0.666599 0.234362 Se\n0.333750 0.666679 0.702085 S\n0.666742 0.333358 0.427895 S\n0.666846 0.333435 0.519293 S\n0.333658 0.666645 0.610731 S\n",
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"structure_string": "Ca4 Re4 N12\n1.0\n-3.078018 5.165935 -1.625504\n0.072911 -0.008206 -7.324004\n-5.199470 -5.093293 0.818715\nCa Re N\n4 4 12\ndirect\n0.750001 0.915363 0.915364 Ca\n0.750001 0.304464 0.304465 Ca\n0.250000 0.084635 0.084636 Ca\n0.250000 0.695534 0.695535 Ca\n0.261900 0.619243 0.200119 Re\n0.238100 0.200119 0.619244 Re\n0.738100 0.380755 0.799881 Re\n0.761901 0.799880 0.380757 Re\n0.539065 0.656445 0.361117 N\n0.338364 0.384523 0.112158 N\n0.658838 0.992647 0.229035 N\n0.161637 0.112157 0.384523 N\n0.838364 0.887841 0.615477 N\n0.341163 0.007352 0.770965 N\n0.841163 0.229033 0.992647 N\n0.158837 0.770965 0.007353 N\n0.661637 0.615475 0.887842 N\n0.960936 0.361115 0.656446 N\n0.039065 0.638883 0.343554 N\n0.460936 0.343553 0.638883 N\n",
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"structure_string": "Mg2 In3 Mo1 S8\n1.0\n6.585139 0.000219 3.802153\n2.194779 6.231991 3.801884\n-0.000080 0.000115 7.604017\nMg In Mo S\n2 3 1 8\ndirect\n0.874551 0.876357 0.874546 Mg\n0.125454 0.123644 0.125450 Mg\n0.500000 0.500006 0.499992 In\n0.499999 0.499994 0.000002 In\n-0.000001 0.499999 0.500004 In\n0.500001 -0.000000 0.500002 Mo\n0.734041 0.757831 0.734044 S\n0.265952 0.242177 0.725914 S\n0.256405 0.730794 0.256401 S\n0.725917 0.242177 0.265949 S\n0.743592 0.269208 0.743593 S\n0.274086 0.757822 0.734050 S\n0.265956 0.242164 0.265965 S\n0.734052 0.757828 0.274083 S\n",
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"In",
"S"
],
"chemical_system": "In-Mn-S",
"density": 4.393607592780355,
"density_atomic": 0.04486366032130462,
"volume": 312.0565709470601,
"volume_molar": 13.423204252329445,
"formula_full": "Mn2 In4 S8",
"formula_reduced": "Mn(InS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.676809597339901,
"spacegroup": 227
}
]
}