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{
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"created_at": "2022-09-04T14:37:59.935321Z",
"updated_at": "2022-09-04T14:37:59.935339Z",
"structure_string": "Mn8 O4 F12\n1.0\n4.885741 -0.000000 0.000000\n0.000000 6.150604 0.000000\n0.000000 0.000000 10.425498\nMn O F\n8 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.515757 0.250000 0.240479 Mn\n0.015757 0.749999 0.259522 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.984243 0.250000 0.740479 Mn\n0.484243 0.749999 0.759522 Mn\n0.345830 0.749999 0.577975 O\n0.845830 0.250000 0.922025 O\n0.154170 0.749999 0.077975 O\n0.654170 0.250000 0.422025 O\n0.229928 0.987936 0.838144 F\n0.254061 0.250000 0.090452 F\n0.770072 0.012063 0.161856 F\n0.770072 0.487937 0.161856 F\n0.270072 0.512063 0.338144 F\n0.270072 0.987936 0.338144 F\n0.754061 0.749999 0.409548 F\n0.245939 0.250000 0.590452 F\n0.729928 0.012063 0.661856 F\n0.729928 0.487937 0.661856 F\n0.229928 0.512063 0.838144 F\n0.745939 0.749999 0.909548 F\n",
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{
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"structure_string": "Ca4 S4 O16\n1.0\n5.326653 0.000000 0.000000\n0.000000 6.788584 0.000000\n0.000000 0.000000 7.842514\nCa S O\n4 4 16\ndirect\n0.250000 0.173469 0.188795 Ca\n0.750000 0.826531 0.811205 Ca\n0.250000 0.326531 0.688795 Ca\n0.750000 0.673468 0.311205 Ca\n0.750000 0.322627 0.945792 S\n0.250000 0.822627 0.554208 S\n0.750000 0.177372 0.445792 S\n0.250000 0.677372 0.054208 S\n0.250000 0.962299 0.699070 O\n0.521451 0.195623 0.934040 O\n0.750000 0.462299 0.800929 O\n0.021451 0.695623 0.565959 O\n0.750000 0.037700 0.300929 O\n0.978548 0.195623 0.934040 O\n0.978548 0.304377 0.434040 O\n0.250000 0.537700 0.199070 O\n0.021451 0.804376 0.065960 O\n0.750000 0.424105 0.110608 O\n0.478549 0.695623 0.565959 O\n0.478549 0.804376 0.065960 O\n0.750000 0.075895 0.610608 O\n0.250000 0.924104 0.389392 O\n0.250000 0.575895 0.889392 O\n0.521451 0.304377 0.434040 O\n",
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{
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"created_at": "2022-09-04T14:37:36.253292Z",
"updated_at": "2022-09-04T14:37:36.253320Z",
"structure_string": "K4 Al4 H16\n1.0\n5.733252 0.000000 0.000000\n0.000000 7.256121 0.000000\n0.000000 0.000000 8.702013\nK Al H\n4 4 16\ndirect\n0.750000 0.835691 0.824934 K\n0.250000 0.164309 0.175066 K\n0.250000 0.335691 0.675066 K\n0.750000 0.664309 0.324934 K\n0.250000 0.818825 0.570288 Al\n0.750000 0.181175 0.429712 Al\n0.750000 0.318825 0.929712 Al\n0.250000 0.681175 0.070288 Al\n0.250000 0.570533 0.906979 H\n0.750000 0.429467 0.093021 H\n0.250000 0.541290 0.217588 H\n0.750000 0.458710 0.782412 H\n0.750000 0.041290 0.282412 H\n0.250000 0.958710 0.717587 H\n0.480652 0.685848 0.581144 H\n0.519347 0.314152 0.418855 H\n0.519347 0.185848 0.918855 H\n0.019348 0.814152 0.081145 H\n0.250000 0.929467 0.406979 H\n0.019348 0.685848 0.581144 H\n0.480652 0.814152 0.081145 H\n0.980652 0.185848 0.918855 H\n0.980652 0.314152 0.418855 H\n0.750000 0.070533 0.593020 H\n",
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{
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"created_at": "2022-09-04T14:37:52.746394Z",
"updated_at": "2022-09-04T14:37:52.746413Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n0.000000 4.861464 -0.005624\n5.923740 0.000000 0.000000\n0.000000 -0.032490 -9.809450\nTi Mn P O\n1 3 4 16\ndirect\n0.943669 0.500000 0.275787 Ti\n0.077032 0.000000 0.718210 Mn\n0.431475 0.000000 0.220246 Mn\n0.580793 0.500000 0.780178 Mn\n0.107876 0.500000 0.596963 P\n0.370912 0.500000 0.091072 P\n0.608533 0.000000 0.903474 P\n0.910979 0.000000 0.409429 P\n0.771926 0.791906 0.334462 O\n0.796258 0.500000 0.618726 O\n0.675019 0.500000 0.132977 O\n0.754854 0.204856 0.833763 O\n0.754854 0.795144 0.833763 O\n0.655378 0.000000 0.057788 O\n0.338553 0.500000 0.937927 O\n0.220679 0.000000 0.387852 O\n0.215467 0.300939 0.164567 O\n0.295773 0.000000 0.877301 O\n0.771926 0.208094 0.334462 O\n0.255238 0.705193 0.663095 O\n0.255238 0.294807 0.663095 O\n0.151990 0.500000 0.439193 O\n0.215467 0.699061 0.164567 O\n0.840098 0.000000 0.561098 O\n",
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{
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"created_at": "2022-09-04T14:38:01.218830Z",
"updated_at": "2022-09-04T14:38:01.218855Z",
"structure_string": "Sm6 Mn2 Al2 S14\n1.0\n0.000000 9.669270 0.000069\n6.138686 0.000000 0.000000\n0.000000 -4.834614 -8.373861\nSm Mn Al S\n6 2 2 14\ndirect\n0.375068 0.225256 0.214664 Sm\n0.624932 0.725257 0.785336 Sm\n0.785337 0.225257 0.160404 Sm\n0.839597 0.225258 0.624933 Sm\n0.160403 0.725258 0.375067 Sm\n0.214663 0.725257 0.839596 Sm\n0.000000 0.060525 0.000000 Mn\n-0.000000 0.560526 -0.000000 Mn\n0.666670 0.651121 0.333334 Al\n0.333330 0.151121 0.666666 Al\n0.563399 0.506131 0.475551 S\n0.912146 0.506131 0.436597 S\n0.475551 0.006130 0.912149 S\n0.524450 0.506131 0.087851 S\n0.124398 0.315179 0.903402 S\n0.096598 0.315180 0.220995 S\n0.333332 0.512652 0.666665 S\n0.875602 0.815179 0.096598 S\n0.779005 0.315181 0.875603 S\n0.220995 0.815181 0.124396 S\n0.436601 0.006131 0.524449 S\n0.666668 0.012652 0.333335 S\n0.903402 0.815180 0.779005 S\n0.087854 0.006130 0.563403 S\n",
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"structure_string": "Rb4 Ag4 Se16\n1.0\n5.822789 0.000000 0.000000\n0.000000 8.860514 0.000000\n0.000000 0.000000 13.337472\nRb Ag Se\n4 4 16\ndirect\n0.164824 0.449798 0.161449 Rb\n0.664824 0.050201 0.838551 Rb\n0.835176 0.949798 0.338551 Rb\n0.335176 0.550201 0.661449 Rb\n0.964713 0.867795 0.066565 Ag\n0.464713 0.632205 0.933435 Ag\n0.035287 0.367795 0.433435 Ag\n0.535287 0.132205 0.566565 Ag\n0.909841 0.415678 0.923924 Se\n0.409841 0.084322 0.076076 Se\n0.691991 0.856815 0.603080 Se\n0.191991 0.643184 0.396920 Se\n0.308009 0.356815 0.896919 Se\n0.808009 0.143184 0.103080 Se\n0.365266 0.863581 0.184516 Se\n0.632650 0.681774 0.114651 Se\n0.634734 0.363582 0.315483 Se\n0.134734 0.136418 0.684516 Se\n0.590160 0.584322 0.423924 Se\n0.132650 0.818226 0.885349 Se\n0.367350 0.181774 0.385349 Se\n0.867350 0.318226 0.614651 Se\n0.865266 0.636418 0.815483 Se\n0.090159 0.915678 0.576076 Se\n",
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"structure_string": "Li4 Ag4 F16\n1.0\n4.743662 0.000000 0.000000\n-0.000000 5.506956 0.000000\n0.000000 0.000000 11.214249\nLi Ag F\n4 4 16\ndirect\n0.000000 0.750001 0.065615 Li\n0.000000 0.250000 0.934385 Li\n0.500000 0.750001 0.565615 Li\n0.500000 0.250000 0.434385 Li\n0.000000 0.750001 0.334093 Ag\n0.000000 0.250000 0.665907 Ag\n0.500000 0.750001 0.834093 Ag\n0.500000 0.250000 0.165907 Ag\n0.246046 0.904370 0.951685 F\n0.246046 0.404369 0.048316 F\n0.253954 0.404369 0.548316 F\n0.253954 0.904370 0.451685 F\n0.272176 0.877332 0.702999 F\n0.272176 0.377332 0.297001 F\n0.727824 0.622669 0.702999 F\n0.753954 0.595631 0.951685 F\n0.746046 0.095631 0.548316 F\n0.746046 0.595631 0.451685 F\n0.227824 0.877332 0.202999 F\n0.753954 0.095631 0.048316 F\n0.772176 0.122669 0.797001 F\n0.772176 0.622669 0.202999 F\n0.727824 0.122669 0.297001 F\n0.227824 0.377332 0.797001 F\n",
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{
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"created_at": "2022-09-04T14:37:43.965394Z",
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"structure_string": "Al4 Te4 O16\n1.0\n4.564217 0.000000 0.000000\n0.000000 4.921016 0.000000\n0.000000 0.000000 11.595960\nAl Te O\n4 4 16\ndirect\n0.000000 0.750001 0.435902 Al\n0.000000 0.250000 0.564098 Al\n0.500000 0.250000 0.064098 Al\n0.500000 0.750001 0.935902 Al\n0.000000 0.750001 0.165855 Te\n0.000000 0.250000 0.834145 Te\n0.500000 0.750001 0.665855 Te\n0.500000 0.250000 0.334145 Te\n0.227905 0.570702 0.550935 O\n0.227905 0.070701 0.449065 O\n0.272095 0.070701 0.949065 O\n0.272095 0.570702 0.050935 O\n0.275824 0.589559 0.813620 O\n0.275824 0.089559 0.186380 O\n0.724176 0.910442 0.813620 O\n0.772095 0.929299 0.550935 O\n0.727906 0.429299 0.949065 O\n0.727906 0.929299 0.050935 O\n0.224176 0.589559 0.313620 O\n0.772095 0.429299 0.449065 O\n0.775825 0.410441 0.686380 O\n0.775825 0.910442 0.313620 O\n0.724176 0.410441 0.186380 O\n0.224176 0.089559 0.686380 O\n",
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"id": "jvasp-37715",
"created_at": "2022-09-04T14:38:01.639991Z",
"updated_at": "2022-09-04T14:38:01.640016Z",
"structure_string": "Tb6 H18\n1.0\n3.190766 -5.526570 -0.000000\n3.190766 5.526570 0.000000\n0.000000 0.000000 6.648488\nTb H\n6 18\ndirect\n0.000000 0.337546 0.750000 Tb\n0.337546 0.000000 0.750000 Tb\n0.662455 0.662455 0.750000 Tb\n0.662454 0.000000 0.250000 Tb\n0.000000 0.662454 0.250000 Tb\n0.337547 0.337547 0.250000 Tb\n0.032338 0.352868 0.090693 H\n0.666668 0.333334 0.184787 H\n0.000000 0.000000 0.250000 H\n0.333334 0.666668 0.315213 H\n0.967663 0.320530 0.409307 H\n0.352868 0.032338 0.409307 H\n0.679472 0.647133 0.409307 H\n0.320530 0.352869 0.590693 H\n0.666668 0.333334 0.684787 H\n0.032338 0.679471 0.590693 H\n0.647133 0.679472 0.090693 H\n0.000000 0.000000 0.750000 H\n0.333334 0.666668 0.815213 H\n0.967663 0.647133 0.909307 H\n0.352869 0.320530 0.909307 H\n0.679471 0.032338 0.909307 H\n0.647133 0.967663 0.590693 H\n0.320530 0.967663 0.090693 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tb",
"H"
],
"chemical_system": "H-Tb",
"density": 6.881380281337676,
"density_atomic": 0.10235468497090755,
"volume": 234.4787637890885,
"volume_molar": 5.883600503202842,
"formula_full": "Tb6 H18",
"formula_reduced": "TbH3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.1161096,
"spacegroup": 165
}
]
}