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"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350703 -0.000000 0.000000\n-1.675351 2.901744 0.000333\n0.000000 0.003931 34.839234\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333166 0.666332 0.719660 Te\n0.333397 0.666794 0.610075 Te\n0.333437 0.666873 0.095266 Mo\n0.333236 0.666473 0.465324 Mo\n0.666719 0.333439 0.277447 Mo\n0.666616 0.333233 0.664929 W\n0.333333 0.666666 0.325229 Se\n0.666622 0.333247 0.417501 Se\n0.666541 0.333083 0.513126 Se\n0.333423 0.666846 0.229626 Se\n0.666841 0.333683 0.051731 S\n0.666659 0.333318 0.138834 S\n",
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"structure_string": "Ba1 Y1 Mn1 Cu1 O5\n1.0\n3.899424 0.000000 0.000000\n0.000000 3.899424 0.000000\n0.000000 0.000000 7.602740\nBa Y Mn Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.016604 Ba\n0.000000 0.000000 0.543580 Y\n0.499999 0.499999 0.302530 Mn\n0.499999 0.499999 0.745831 Cu\n0.499999 0.000000 0.349546 O\n0.000000 0.499999 0.349546 O\n0.499999 0.000000 0.722626 O\n0.000000 0.499999 0.722626 O\n0.499999 0.499999 0.059195 O\n",
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"structure_string": "Sr4 Mg1 Cr2 S2 O6\n1.0\n3.896410 0.000000 0.000000\n-0.000000 3.896410 0.000000\n-0.000000 -0.000000 15.932712\nSr Mg Cr S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.191707 Sr\n0.500000 0.000000 0.808293 Sr\n0.000000 0.500000 0.413863 Sr\n0.500000 0.000000 0.586137 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.312760 Cr\n0.000000 0.500000 0.687240 Cr\n0.500000 0.000000 0.097284 S\n0.000000 0.500000 0.902716 S\n0.500000 0.500000 0.294072 O\n0.000000 0.000000 0.293367 O\n0.000000 0.000000 0.706633 O\n0.500000 0.500000 0.705928 O\n0.500000 0.000000 0.431355 O\n0.000000 0.500000 0.568645 O\n",
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"structure_string": "K2 Na2 Sm2 Ta2 O10\n1.0\n5.718678 0.000000 -0.000000\n0.000000 5.718678 0.000000\n-0.000000 0.000000 8.257903\nK Na Sm Ta O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.241445 Na\n0.000000 0.500000 0.758555 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.259013 Ta\n0.500000 0.000000 0.740986 Ta\n0.267954 0.232047 0.669183 O\n0.732047 0.767954 0.669183 O\n0.267954 0.767954 0.669183 O\n0.232047 0.732047 0.330817 O\n0.000000 0.500000 0.033452 O\n0.232047 0.267954 0.330817 O\n0.767954 0.267954 0.330817 O\n0.732047 0.232047 0.669183 O\n0.767954 0.732047 0.330817 O\n0.500000 0.000000 0.966548 O\n",
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"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n10.213231 0.017539 2.568568\n9.382160 4.035527 2.568568\n-0.433244 -0.089611 8.961030\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.519719 0.519720 0.793517 Rb\n0.031245 0.031245 0.314972 Hg\n0.856530 0.856532 0.192170 Hg\n0.205300 0.205301 0.448228 Hg\n0.694843 0.694845 0.024360 N\n0.249815 0.249816 0.165670 Cl\n0.803991 0.803993 0.464673 Cl\n0.158918 0.158918 0.720181 Cl\n0.875570 0.875572 0.909652 Cl\n0.614713 0.614715 0.408804 Cl\n0.091552 0.091552 0.054193 Cl\n0.446462 0.446463 0.183539 Cl\n0.961909 0.961911 0.560692 Cl\n0.317881 0.317882 0.813079 O\n0.721842 0.721844 0.902673 O\n",
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"density": 4.532725446154264,
"density_atomic": 0.04026588917640671,
"volume": 372.52374917847493,
"volume_molar": 14.955936359971403,
"formula_full": "Rb1 Hg3 N1 Cl8 O2",
"formula_reduced": "RbHg3N(Cl4O)2",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 0.3679031059999999,
"spacegroup": 8
}
]
}