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{
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{
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{
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"structure_string": "Li4 Mn3 Co3 Ni2 O16\n1.0\n2.875777 4.963513 0.000000\n-2.875777 4.963513 0.000000\n0.000000 0.011053 9.555773\nLi Mn Co Ni O\n4 3 3 2 16\ndirect\n0.664307 0.664307 0.105241 Li\n0.004797 0.004797 0.001133 Li\n0.005770 0.005770 0.503903 Li\n0.330667 0.330667 0.609147 Li\n0.829818 0.829818 0.784302 Mn\n0.167687 0.661855 0.284645 Mn\n0.661855 0.167687 0.284645 Mn\n0.335868 0.830537 0.786669 Co\n0.830537 0.335868 0.786669 Co\n0.167954 0.167954 0.286580 Co\n0.667026 0.667026 0.511052 Ni\n0.334266 0.334266 0.009587 Ni\n0.318868 0.845918 0.391617 O\n0.516798 0.516798 0.675725 O\n0.665625 0.665625 0.891354 O\n0.000445 0.000445 0.689257 O\n0.000822 0.000822 0.187397 O\n0.845918 0.318868 0.391617 O\n0.511870 0.963937 0.670322 O\n0.963937 0.511870 0.670322 O\n0.159695 0.159695 0.887205 O\n0.842370 0.842370 0.396335 O\n0.033083 0.477688 0.170228 O\n0.477688 0.033083 0.170228 O\n0.333433 0.333433 0.392406 O\n0.162285 0.683542 0.893090 O\n0.482605 0.482605 0.168393 O\n0.683542 0.162285 0.893090 O\n",
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{
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{
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"structure_string": "Zr10 Sn6\n1.0\n4.275659 -7.405659 0.000000\n4.275659 7.405659 0.000000\n0.000000 0.000000 5.812388\nZr Sn\n10 6\ndirect\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.246602 0.000000 0.250000 Zr\n0.246602 0.246602 0.750000 Zr\n0.000000 0.753398 0.750000 Zr\n0.000000 0.246602 0.250000 Zr\n0.753398 0.753398 0.250000 Zr\n0.753398 0.000000 0.750000 Zr\n0.608185 0.000000 0.250000 Sn\n0.608185 0.608185 0.750000 Sn\n0.000000 0.391815 0.750000 Sn\n0.000000 0.608185 0.250000 Sn\n0.391815 0.391815 0.250000 Sn\n0.391815 0.000000 0.750000 Sn\n",
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"formula_full": "Zr10 Sn6",
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{
"id": "mp-1206036",
"created_at": "2022-09-04T14:40:27.931489Z",
"structure_string": "Ba2 Tm1 Pa1 O6\n1.0\n-4.403734 -4.403734 0.000000\n-4.403734 0.000000 -4.403734\n0.000000 -4.403734 -4.403734\nBa Tm Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pa\n0.752161 0.752161 0.247839 O\n0.247839 0.247839 0.752161 O\n0.752161 0.247839 0.752161 O\n0.247839 0.752161 0.247839 O\n0.247839 0.752161 0.752161 O\n0.752161 0.247839 0.247839 O\n",
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"formula_full": "Ba2 Tm1 Pa1 O6",
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{
"id": "mp-1212085",
"created_at": "2022-09-04T14:40:27.931053Z",
"structure_string": "K4 Cu2 Cl8 O4\n1.0\n8.213646 0.000000 0.000000\n0.000000 8.213646 0.000000\n0.000000 0.000000 7.982065\nK Cu Cl O\n4 2 8 4\ndirect\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.182286 0.182286 0.257168 Cl\n0.817714 0.817714 0.742832 Cl\n0.817714 0.817714 0.257168 Cl\n0.682286 0.317714 0.757168 Cl\n0.682286 0.317714 0.242832 Cl\n0.182286 0.182286 0.742832 Cl\n0.317714 0.682286 0.242832 Cl\n0.317714 0.682286 0.757168 Cl\n0.000000 0.000000 0.222482 O\n0.000000 0.000000 0.777518 O\n0.500000 0.500000 0.722482 O\n0.500000 0.500000 0.277518 O\n",
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{
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"structure_string": "Ba4 Mn8 O16\n1.0\n-5.047623 -6.446381 0.000000\n-5.047623 6.446381 0.000000\n5.047623 0.000000 -8.383024\nBa Mn O\n4 8 16\ndirect\n0.625000 0.875000 0.750000 Ba\n0.125000 0.875000 0.750000 Ba\n0.125000 0.375000 0.250000 Ba\n0.125000 0.875000 0.250000 Ba\n0.493012 0.271043 0.787995 Mn\n0.294983 0.516953 0.787995 Mn\n0.728957 0.506988 0.212005 Mn\n0.756988 0.478957 0.712005 Mn\n0.483047 0.705017 0.212005 Mn\n0.955017 0.233047 0.712005 Mn\n0.521043 0.243012 0.287995 Mn\n0.766953 0.044983 0.287995 Mn\n0.495512 0.460402 0.230266 O\n0.734754 0.769864 0.230266 O\n0.539598 0.504488 0.769734 O\n0.754488 0.289598 0.269734 O\n0.230136 0.265246 0.769734 O\n0.515246 0.980136 0.269734 O\n0.710402 0.245512 0.730266 O\n0.019864 0.484754 0.730266 O\n0.474592 0.094598 0.856675 O\n0.382083 0.762077 0.856675 O\n0.905402 0.525408 0.143325 O\n0.775408 0.655402 0.643325 O\n0.237923 0.617917 0.143325 O\n0.867917 0.987923 0.643325 O\n0.344598 0.224592 0.356675 O\n0.012077 0.132083 0.356675 O\n",
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{
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.508000Z",
"spacegroup": 139
}
]
}