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"structure_string": "Y12 Te12 N4\n1.0\n11.954348 0.000000 0.000000\n-0.000000 7.664509 2.628457\n-0.000000 0.016849 8.653396\nY Te N\n12 12 4\ndirect\n0.022886 0.601986 0.138399 Y\n0.790333 0.766958 0.845567 Y\n0.290333 0.233042 0.654434 Y\n0.209668 0.233042 0.154434 Y\n0.087847 0.840488 0.704809 Y\n0.587847 0.159512 0.795192 Y\n0.709668 0.766958 0.345567 Y\n0.412153 0.840488 0.204809 Y\n0.477114 0.601986 0.638400 Y\n0.977114 0.398014 0.861601 Y\n0.522886 0.398014 0.361601 Y\n0.912153 0.159512 0.295192 Y\n0.234455 0.509032 0.812370 Te\n0.191553 0.953420 0.983278 Te\n0.691553 0.046580 0.516723 Te\n0.808447 0.046580 0.016722 Te\n0.308447 0.953420 0.483278 Te\n0.734455 0.490968 0.687631 Te\n0.480388 0.225921 0.085198 Te\n0.265545 0.509032 0.312370 Te\n0.519612 0.774079 0.914803 Te\n0.019612 0.225921 0.585198 Te\n0.980388 0.774079 0.414803 Te\n0.765546 0.490968 0.187630 Te\n0.464997 0.326042 0.623700 N\n0.535004 0.673958 0.376301 N\n0.035003 0.326042 0.123700 N\n0.964997 0.673958 0.876301 N\n",
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{
"id": "jvasp-117165",
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"updated_at": "2022-09-04T14:38:46.512256Z",
"structure_string": "Ba4 Dy8 Se16\n1.0\n4.197456 -0.000000 0.000000\n0.000000 12.798715 0.000000\n0.000000 -0.000000 15.166226\nBa Dy Se\n4 8 16\ndirect\n0.250000 0.759375 0.334941 Ba\n0.250000 0.259375 0.165059 Ba\n0.750001 0.240625 0.665059 Ba\n0.750001 0.740625 0.834941 Ba\n0.750001 0.079093 0.400336 Dy\n0.750001 0.579093 0.099664 Dy\n0.250000 0.420906 0.900336 Dy\n0.250000 0.920906 0.599664 Dy\n0.750001 0.564820 0.608348 Dy\n0.250000 0.935179 0.108348 Dy\n0.250000 0.435179 0.391653 Dy\n0.750001 0.064820 0.891653 Dy\n0.250000 0.523963 0.216903 Se\n0.250000 0.914606 0.922675 Se\n0.250000 0.414606 0.577325 Se\n0.750001 0.976036 0.716903 Se\n0.750001 0.476036 0.783097 Se\n0.250000 0.023964 0.283097 Se\n0.750001 0.373319 0.025136 Se\n0.250000 0.706609 0.662526 Se\n0.250000 0.626680 0.974864 Se\n0.250000 0.126680 0.525136 Se\n0.750001 0.293391 0.337474 Se\n0.750001 0.793391 0.162526 Se\n0.750001 0.585393 0.422675 Se\n0.250000 0.206609 0.837474 Se\n0.750001 0.873319 0.474864 Se\n0.750001 0.085394 0.077325 Se\n",
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{
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"structure_string": "Ti1 Ag2 I6 O18\n1.0\n7.269098 -0.034866 -0.766995\n-0.848538 7.219487 -0.766995\n-0.031158 -0.034866 7.309384\nTi Ag I O\n1 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ti\n0.682623 0.682622 0.682621 Ag\n0.317377 0.317377 0.317377 Ag\n0.380696 0.162211 0.779669 I\n0.779670 0.380696 0.162211 I\n0.162212 0.779670 0.380696 I\n0.619303 0.837788 0.220329 I\n0.220330 0.619303 0.837787 I\n0.837788 0.220329 0.619303 I\n0.567431 0.211538 0.129381 O\n0.810240 0.446469 0.416985 O\n0.583014 0.189759 0.553529 O\n0.553530 0.583014 0.189759 O\n0.189759 0.553530 0.583013 O\n0.129382 0.567431 0.211538 O\n0.211538 0.129382 0.567430 O\n0.870618 0.432568 0.788461 O\n0.187533 0.188548 0.935750 O\n0.432569 0.788462 0.870617 O\n0.188549 0.935751 0.187533 O\n0.446470 0.416986 0.810239 O\n0.935751 0.187533 0.188548 O\n0.811451 0.064248 0.812465 O\n0.812466 0.811451 0.064248 O\n0.064248 0.812466 0.811450 O\n0.788462 0.870618 0.432568 O\n0.416986 0.810240 0.446469 O\n",
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{
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"updated_at": "2022-09-04T14:38:51.207491Z",
"structure_string": "V4 Ag4 O4 F16\n1.0\n4.891765 -0.000000 0.000000\n0.000000 5.378297 0.927374\n-0.000000 -0.022475 13.754767\nV Ag O F\n4 4 4 16\ndirect\n0.014557 0.163409 0.139881 V\n0.514557 0.836592 0.360119 V\n-0.014557 0.836593 0.860119 V\n0.485444 0.163409 0.639881 V\n0.540882 0.669805 0.091109 Ag\n0.040882 0.330197 0.408890 Ag\n0.459119 0.330197 0.908890 Ag\n-0.040882 0.669805 0.591109 Ag\n0.298673 0.345838 0.560459 O\n0.798673 0.654164 0.939541 O\n0.701328 0.654163 0.439541 O\n0.201328 0.345838 0.060459 O\n0.732547 0.880197 0.250012 F\n0.232546 0.119804 0.249988 F\n0.793203 0.120883 0.567593 F\n0.293203 0.879119 0.932407 F\n0.206798 0.879119 0.432407 F\n0.706798 0.120882 0.067593 F\n0.681164 0.387781 0.696450 F\n0.617967 0.143823 0.380966 F\n0.318837 0.612221 0.303550 F\n0.818837 0.387780 0.196450 F\n0.382034 0.856178 0.619034 F\n0.882034 0.143824 0.880966 F\n0.767455 0.880197 0.750012 F\n0.117967 0.856178 0.119034 F\n0.181164 0.612221 0.803550 F\n0.267454 0.119805 0.749988 F\n",
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{
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"created_at": "2022-09-04T14:38:48.797715Z",
"updated_at": "2022-09-04T14:38:48.797724Z",
"structure_string": "Yb1 Mn28\n1.0\n7.038345 -0.000000 -2.488431\n-3.519172 6.095385 -2.488431\n-0.000000 -0.000000 7.465292\nYb Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Yb\n0.623662 0.623663 0.822000 Mn\n0.198337 0.000000 0.376337 Mn\n0.000000 0.198338 0.376338 Mn\n0.801663 0.801663 0.178000 Mn\n0.801662 0.178000 0.801662 Mn\n0.000000 0.376338 0.198338 Mn\n0.198338 0.376338 0.000000 Mn\n0.376337 0.000000 0.198337 Mn\n0.178000 0.801663 0.801663 Mn\n0.376337 0.198338 0.000000 Mn\n0.606493 0.286959 0.606493 Mn\n0.286959 0.606494 0.606494 Mn\n0.822000 0.623663 0.623663 Mn\n0.606493 0.606494 0.286959 Mn\n0.000000 0.680466 0.393507 Mn\n0.319535 0.319535 0.713041 Mn\n0.319535 0.713042 0.319535 Mn\n0.000000 0.393507 0.680465 Mn\n0.680465 0.393507 0.000000 Mn\n0.393506 0.000000 0.680465 Mn\n0.713041 0.319535 0.319535 Mn\n0.393507 0.680466 0.000000 Mn\n0.376585 0.376586 0.376585 Mn\n0.000000 0.000000 0.623414 Mn\n0.000000 0.623415 0.000000 Mn\n0.623414 0.000000 -0.000000 Mn\n0.680465 0.000000 0.393506 Mn\n0.623663 0.822001 0.623663 Mn\n",
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"structure_string": "Zr8 In4 Au8\n1.0\n7.618524 -0.000000 0.000000\n0.000000 7.618524 0.000000\n-0.000000 -0.000000 7.101968\nZr In Au\n8 4 8\ndirect\n0.145941 0.145941 -0.000000 Zr\n0.854059 0.854059 -0.000000 Zr\n0.645940 0.354059 0.500000 Zr\n0.354059 0.645940 0.500000 Zr\n0.695527 0.304472 -0.000000 Zr\n0.304472 0.695527 -0.000000 Zr\n0.804472 0.804472 0.500000 Zr\n0.195528 0.195528 0.500000 Zr\n-0.000000 0.500000 0.750000 In\n-0.000000 0.500000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.370059 0.370059 0.205393 Au\n0.629941 0.629941 0.794608 Au\n0.629941 0.629941 0.205393 Au\n0.870058 0.129941 0.705393 Au\n0.870058 0.129941 0.294607 Au\n0.370059 0.370059 0.794608 Au\n0.129941 0.870058 0.294607 Au\n0.129941 0.870058 0.705393 Au\n",
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"created_at": "2022-09-04T14:38:45.906081Z",
"updated_at": "2022-09-04T14:38:45.906113Z",
"structure_string": "Tb6 Ge8\n1.0\n5.728699 0.006592 0.000000\n-4.275085 3.813356 0.000000\n0.000000 -0.000000 14.324824\nTb Ge\n6 8\ndirect\n0.669560 0.330440 0.096579 Tb\n0.330441 0.669560 0.903421 Tb\n0.330441 0.669560 0.596579 Tb\n0.669560 0.330440 0.403421 Tb\n0.953867 0.046132 0.250000 Tb\n0.046134 0.953868 0.750000 Tb\n0.379897 0.620105 0.109110 Ge\n0.620105 0.379896 0.890889 Ge\n0.620105 0.379896 0.609110 Ge\n0.379897 0.620105 0.390889 Ge\n0.224899 0.775103 0.250000 Ge\n0.775102 0.224898 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"Ge"
],
"chemical_system": "Ge-Tb",
"density": 8.133025895111812,
"density_atomic": 0.044680239815931895,
"volume": 313.33761988913807,
"volume_molar": 13.47830894554118,
"formula_full": "Tb6 Ge8",
"formula_reduced": "Tb3Ge4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.103009857142857,
"spacegroup": 63
},
{
"id": "jvasp-117176",
"created_at": "2022-09-04T14:38:46.004547Z",
"updated_at": "2022-09-04T14:38:46.004573Z",
"structure_string": "Tb6 B14 Mo2\n1.0\n8.209484 0.007131 0.000000\n-7.465742 3.414434 0.000000\n0.000000 0.000000 9.485498\nTb B Mo\n6 14 2\ndirect\n0.256097 0.743902 0.250000 Tb\n0.743902 0.256097 0.750000 Tb\n0.606409 0.393590 0.061099 Tb\n0.393590 0.606408 0.938901 Tb\n0.393590 0.606408 0.561099 Tb\n0.606409 0.393590 0.438901 Tb\n0.957863 0.042137 0.750000 B\n0.042136 0.957862 0.250000 B\n0.865220 0.134779 0.352714 B\n0.134779 0.865219 0.647286 B\n0.134779 0.865219 0.852714 B\n0.865220 0.134779 0.147286 B\n0.772983 0.227016 0.466949 B\n0.772983 0.227016 0.033051 B\n0.227016 0.772982 0.966949 B\n0.979710 0.020289 0.407518 B\n0.020289 0.979709 0.592482 B\n0.020289 0.979709 0.907519 B\n0.979710 0.020289 0.092482 B\n0.227016 0.772982 0.533051 B\n0.445865 0.554133 0.250000 Mo\n0.554133 0.445865 0.750000 Mo\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Mo-Tb",
"density": 8.083485434177954,
"density_atomic": 0.08258551791407585,
"volume": 266.39053136276726,
"volume_molar": 7.292005804535359,
"formula_full": "Tb6 B14 Mo2",
"formula_reduced": "Tb3B7Mo",
"formula_anonymous": "AB3C7",
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"spacegroup": 63
}
]
}