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{
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{
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"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.526724 -1.929816 0.000000\n7.526724 1.929816 0.000000\n-1.271691 0.000000 9.448401\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.611129 0.611129 0.447801 Er\n0.388871 0.388871 0.552199 Er\n0.202732 0.202732 0.182932 Ho\n0.797268 0.797268 0.817068 Ho\n0.099904 0.099904 0.317404 N\n0.900096 0.900096 0.682596 N\n0.462383 0.462383 0.362303 O\n0.537617 0.537617 0.637697 O\n0.787255 0.787255 0.350492 S\n0.212745 0.212745 0.649508 S\n0.370876 0.370876 0.020667 Se\n0.629124 0.629124 0.979333 Se\n0.953643 0.953643 0.238421 Tb\n0.046357 0.046357 0.761579 Tb\n",
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{
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"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.670158 -1.907344 0.000000\n7.670158 1.907344 0.000000\n-1.523135 0.000000 9.408911\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.393891 0.393891 0.059801 Er\n0.606109 0.606109 0.940199 Er\n0.052691 0.052691 0.263584 Ho\n0.947309 0.947309 0.736416 Ho\n0.908004 0.908004 0.196700 N\n0.091996 0.091996 0.803300 N\n0.540057 0.540057 0.138468 O\n0.459943 0.459943 0.861532 O\n0.633453 0.633453 0.467120 S\n0.366547 0.366547 0.532880 S\n0.215338 0.215338 0.148125 Se\n0.784662 0.784662 0.851875 Se\n0.807702 0.807702 0.333608 Y\n0.192298 0.192298 0.666392 Y\n",
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{
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"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.699359 -1.917940 0.000000\n7.699359 1.917940 0.000000\n-1.460271 0.000000 9.410989\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.948700 0.948700 0.235256 Dy\n0.051300 0.051300 0.764744 Dy\n0.605974 0.605974 0.440631 Er\n0.394026 0.394026 0.559369 Er\n0.093222 0.093222 0.304197 N\n0.906778 0.906778 0.695803 N\n0.461090 0.461090 0.361542 O\n0.538910 0.538910 0.638458 O\n0.366020 0.366020 0.031585 S\n0.633980 0.633980 0.968415 S\n0.785160 0.785160 0.352619 Se\n0.214840 0.214840 0.647381 Se\n0.193647 0.193647 0.167224 Y\n0.806353 0.806353 0.832776 Y\n",
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{
"id": "oqmd-1557692",
"created_at": "2022-09-04T15:55:37.672546Z",
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"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.558964 -1.932118 0.000000\n7.558964 1.932118 0.000000\n-1.578969 0.000000 9.581831\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.388805 0.388805 0.053169 Dy\n0.611195 0.611195 0.946831 Dy\n0.050857 0.050857 0.253640 Er\n0.949143 0.949143 0.746360 Er\n0.802071 0.802071 0.321570 Gd\n0.197929 0.197929 0.678430 Gd\n0.904768 0.904768 0.186927 N\n0.095232 0.095232 0.813073 N\n0.540155 0.540155 0.136765 O\n0.459845 0.459845 0.863235 O\n0.214103 0.214103 0.147449 S\n0.785897 0.785897 0.852551 S\n0.628359 0.628359 0.468245 Se\n0.371641 0.371641 0.531755 Se\n",
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{
"id": "oqmd-1557409",
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"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.568288 -1.933739 0.000000\n7.568288 1.933739 0.000000\n-1.329395 0.000000 9.491964\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.797967 0.797967 0.319161 Er\n0.202033 0.202033 0.680839 Er\n0.900258 0.900258 0.186686 N\n0.099742 0.099742 0.813314 N\n0.538037 0.538037 0.139983 O\n0.461963 0.461963 0.860017 O\n0.213284 0.213284 0.152477 S\n0.786716 0.786716 0.847523 S\n0.630686 0.630686 0.478500 Se\n0.369314 0.369314 0.521500 Se\n0.046620 0.046620 0.262218 Tb\n0.953380 0.953380 0.737782 Tb\n0.387499 0.387499 0.052595 Y\n0.612501 0.612501 0.947405 Y\n",
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{
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"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.790971 -1.941772 0.000000\n7.790971 1.941772 0.000000\n-1.692155 0.000000 9.645323\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.945172 0.945172 0.243835 Dy\n0.054828 0.054828 0.756165 Dy\n0.604370 0.604370 0.441685 Ho\n0.395630 0.395630 0.558315 Ho\n0.089155 0.089155 0.308257 N\n0.910845 0.910845 0.691743 N\n0.188633 0.188633 0.165410 Nd\n0.811367 0.811367 0.834590 Nd\n0.459291 0.459291 0.364960 O\n0.540709 0.540709 0.635040 O\n0.369089 0.369089 0.041276 S\n0.630911 0.630911 0.958724 S\n0.784107 0.784107 0.357171 Se\n0.215893 0.215893 0.642829 Se\n",
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{
"id": "oqmd-1557379",
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"structure_string": "Tb2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.594539 -1.948106 0.000000\n7.594539 1.948106 0.000000\n-1.288991 0.000000 9.538527\nGd N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.045315 0.045315 0.261754 Gd\n0.954685 0.954685 0.738246 Gd\n0.899444 0.899444 0.183009 N\n0.100556 0.100556 0.816991 N\n0.537142 0.537142 0.139537 O\n0.462858 0.462858 0.860463 O\n0.212014 0.212014 0.150384 S\n0.787986 0.787986 0.849616 S\n0.628057 0.628057 0.479333 Se\n0.371943 0.371943 0.520667 Se\n0.796798 0.796798 0.318754 Tb\n0.203202 0.203202 0.681246 Tb\n0.387583 0.387583 0.051187 Y\n0.612417 0.612417 0.948813 Y\n",
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"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n0.000000 0.000000 -7.132008\n-7.929064 4.577847 2.377336\n7.929064 4.577847 2.377336\nAl B F Fe Na O Si\n6 3 1 3 1 30 6\ndirect\n0.654757 0.556613 0.218587 Al\n0.436169 0.781413 0.338026 Al\n0.098144 0.661974 0.443387 Al\n0.654757 0.218587 0.556613 Al\n0.098144 0.443387 0.661974 Al\n0.436169 0.338026 0.781413 Al\n0.441402 0.668732 0.000000 B\n0.772670 0.331268 0.331268 B\n0.441402 0.000000 0.668732 B\n0.223844 0.000000 0.000000 F\n0.454378 0.204168 0.000000 Fe\n0.454378 0.000000 0.204168 Fe\n0.250210 0.795833 0.795833 Fe\n0.786063 0.000000 0.000000 Na\n0.001356 0.269629 0.000000 O\n0.614200 0.398321 0.000000 O\n0.822118 0.715133 0.000000 O\n0.463219 0.818940 0.000000 O\n0.501565 0.669309 0.149515 O\n0.644280 0.181060 0.181060 O\n0.413434 0.379898 0.183992 O\n0.229442 0.816008 0.195906 O\n0.001356 0.000000 0.269629 O\n0.208577 0.574060 0.282530 O\n0.106985 0.284866 0.284866 O\n0.926048 0.717470 0.291530 O\n0.832257 0.480205 0.330691 O\n0.413434 0.183992 0.379898 O\n0.614200 0.000000 0.398321 O\n0.634518 0.708471 0.425940 O\n0.832257 0.330691 0.480205 O\n0.352052 0.850485 0.519794 O\n0.208577 0.282530 0.574060 O\n0.215880 0.601679 0.601679 O\n0.033536 0.804094 0.620101 O\n0.501565 0.149515 0.669309 O\n0.634518 0.425940 0.708471 O\n0.822118 0.000000 0.715133 O\n0.926048 0.291530 0.717470 O\n0.731728 0.730372 0.730372 O\n0.033536 0.620101 0.804094 O\n0.229442 0.195906 0.816008 O\n0.463219 0.000000 0.818940 O\n0.352052 0.519794 0.850485 O\n0.189062 0.382635 0.190091 Si\n0.998972 0.809910 0.192544 Si\n0.189062 0.190091 0.382635 Si\n0.806428 0.807457 0.617366 Si\n0.806428 0.617366 0.807457 Si\n0.998972 0.192544 0.809910 Si\n",
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{
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"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.533050 -1.919734 0.000000\n7.533050 1.919734 0.000000\n-1.482648 0.000000 9.479794\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.611519 0.611519 0.445892 Dy\n0.388481 0.388481 0.554108 Dy\n0.199073 0.199073 0.179892 Er\n0.800927 0.800927 0.820108 Er\n0.950043 0.950043 0.241891 Ho\n0.049957 0.049957 0.758109 Ho\n0.096633 0.096633 0.311077 N\n0.903367 0.903367 0.688923 N\n0.460385 0.460385 0.361798 O\n0.539615 0.539615 0.638202 O\n0.785076 0.785076 0.348798 S\n0.214924 0.214924 0.651202 S\n0.368601 0.368601 0.026815 Se\n0.631399 0.631399 0.973185 Se\n",
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{
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"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.819807 -1.964951 0.000000\n7.819807 1.964951 0.000000\n-1.197934 0.000000 9.539036\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.606902 0.606902 0.443859 Dy\n0.393098 0.393098 0.556141 Dy\n0.197681 0.197681 0.171022 Gd\n0.802319 0.802319 0.828978 Gd\n0.098403 0.098403 0.311486 N\n0.901597 0.901597 0.688514 N\n0.953129 0.953129 0.227609 Nd\n0.046871 0.046871 0.772391 Nd\n0.464189 0.464189 0.361197 O\n0.535811 0.535811 0.638803 O\n0.367165 0.367165 0.019638 S\n0.632835 0.632835 0.980362 S\n0.786652 0.786652 0.350638 Se\n0.213348 0.213348 0.649362 Se\n",
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{
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"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.731086 -1.916608 0.000000\n7.731086 1.916608 0.000000\n-1.588505 0.000000 9.472710\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.808919 0.808919 0.337340 Dy\n0.191081 0.191081 0.662660 Dy\n0.052065 0.052065 0.264228 Er\n0.947935 0.947935 0.735772 Er\n0.392095 0.392095 0.059644 Gd\n0.607905 0.607905 0.940356 Gd\n0.908076 0.908076 0.202692 N\n0.091924 0.091924 0.797308 N\n0.540030 0.540030 0.141429 O\n0.459970 0.459970 0.858571 O\n0.633171 0.633171 0.465556 S\n0.366829 0.366829 0.534444 S\n0.215292 0.215292 0.153556 Se\n0.784708 0.784708 0.846444 Se\n",
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"density": 7.429993412332584,
"density_atomic": 0.04987122053716249,
"volume": 280.72302721301224,
"volume_molar": 12.075382746071929,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.459144201343183,
"spacegroup": 12
}
]
}