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{
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{
"id": "mp-1239224",
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"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
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{
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{
"id": "mp-1215285",
"created_at": "2022-09-04T14:39:48.599176Z",
"structure_string": "Zr2 Cr2 Cu2 Se8\n1.0\n-3.766614 3.844552 5.372022\n3.766614 -3.844552 5.372022\n3.766614 3.844552 -5.372022\nZr Cr Cu Se\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.626409 0.876409 0.750000 Cu\n0.373591 0.123591 0.250000 Cu\n0.241385 0.740536 0.500849 Se\n0.739688 0.740536 0.999151 Se\n0.748658 0.729083 0.480424 Se\n0.748658 0.268234 0.019576 Se\n0.758615 0.259464 0.499151 Se\n0.260312 0.259464 0.000849 Se\n0.251342 0.270917 0.519576 Se\n0.251342 0.731766 0.980424 Se\n",
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{
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:22.149000Z",
"spacegroup": 74
},
{
"id": "mp-1215355",
"created_at": "2022-09-04T14:45:14.536939Z",
"structure_string": "Zr4 Cr4 Ni4\n1.0\n2.499937 -4.432013 0.000000\n2.499937 4.432013 0.000000\n0.000000 0.000000 7.971563\nZr Cr Ni\n4 4 4\ndirect\n0.334284 0.665716 0.191517 Zr\n0.665240 0.334760 0.311182 Zr\n0.665240 0.334760 0.688818 Zr\n0.334284 0.665716 0.808483 Zr\n0.006979 0.993021 0.241335 Cr\n0.006979 0.993021 0.758665 Cr\n0.828088 0.670992 0.000000 Cr\n0.329008 0.171912 0.000000 Cr\n0.824041 0.175959 0.000000 Ni\n0.168349 0.329662 0.500000 Ni\n0.670338 0.831651 0.500000 Ni\n0.167120 0.832880 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-Ni-Zr",
"density": 7.592256594871095,
"density_atomic": 0.06793251256030793,
"volume": 176.64590264266837,
"volume_molar": 8.864887419928376,
"formula_full": "Zr4 Cr4 Ni4",
"formula_reduced": "ZrCrNi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:51.773000Z",
"spacegroup": 38
},
{
"id": "mp-755055",
"created_at": "2022-09-04T14:47:10.759290Z",
"structure_string": "Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n",
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],
"chemical_system": "Cr-O-Zr",
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"volume": 249.26258918175745,
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"formula_full": "Zr4 Cr4 O12",
"formula_reduced": "ZrCrO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:56.721000Z",
"spacegroup": 62
}
]
}