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{
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"structure_string": "Li4 Nb1 Fe3 O8\n1.0\n3.047205 5.238608 0.000000\n-3.047205 5.238608 0.000000\n0.000000 3.481846 4.987914\nLi Nb Fe O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.265508 0.265508 0.752343 O\n0.750636 0.238631 0.273402 O\n0.764879 0.764879 0.727226 O\n0.734492 0.734492 0.247657 O\n0.238631 0.750636 0.273402 O\n0.249364 0.761369 0.726598 O\n0.235121 0.235121 0.272774 O\n0.761369 0.249364 0.726598 O\n",
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{
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"structure_string": "Li8 Mn12 Nb4 O32\n1.0\n8.634452 0.000000 0.000000\n0.000000 8.634452 0.000000\n0.000000 0.000000 8.634452\nLi Mn Nb O\n8 12 4 32\ndirect\n0.507176 0.507176 0.507176 Li\n0.742824 0.742824 0.742824 Li\n0.757176 0.257176 0.242824 Li\n0.992824 0.492824 0.007176 Li\n0.007176 0.992824 0.492824 Li\n0.242824 0.757176 0.257176 Li\n0.257176 0.242824 0.757176 Li\n0.492824 0.007176 0.992824 Li\n0.623131 0.626869 0.125000 Mn\n0.625000 0.876869 0.373131 Mn\n0.626869 0.125000 0.623131 Mn\n0.873131 0.875000 0.123131 Mn\n0.875000 0.123131 0.873131 Mn\n0.876869 0.373131 0.625000 Mn\n0.123131 0.873131 0.875000 Mn\n0.125000 0.623131 0.626869 Mn\n0.126869 0.375000 0.376869 Mn\n0.373131 0.625000 0.876869 Mn\n0.375000 0.376869 0.126869 Mn\n0.376869 0.126869 0.375000 Mn\n0.625000 0.375000 0.875000 Nb\n0.875000 0.625000 0.375000 Nb\n0.125000 0.125000 0.125000 Nb\n0.375000 0.875000 0.625000 Nb\n0.603427 0.608426 0.872111 O\n0.627889 0.396573 0.108426 O\n0.609114 0.109114 0.390886 O\n0.641574 0.646573 0.377889 O\n0.608426 0.872111 0.603427 O\n0.640886 0.859114 0.140886 O\n0.622111 0.141574 0.853427 O\n0.646573 0.377889 0.641574 O\n0.853427 0.622111 0.141574 O\n0.877889 0.858426 0.353427 O\n0.859114 0.140886 0.640886 O\n0.891574 0.127889 0.103427 O\n0.858426 0.353427 0.877889 O\n0.890886 0.890886 0.890886 O\n0.872111 0.603427 0.608426 O\n0.896573 0.391574 0.372111 O\n0.103427 0.891574 0.127889 O\n0.127889 0.103427 0.891574 O\n0.109114 0.390886 0.609114 O\n0.141574 0.853427 0.622111 O\n0.108426 0.627889 0.396573 O\n0.140886 0.640886 0.859114 O\n0.122111 0.358426 0.146573 O\n0.146573 0.122111 0.358426 O\n0.353427 0.877889 0.858426 O\n0.377889 0.641574 0.646573 O\n0.359114 0.359114 0.359114 O\n0.391574 0.372111 0.896573 O\n0.358426 0.146573 0.122111 O\n0.390886 0.609114 0.109114 O\n0.372111 0.896573 0.391574 O\n0.396573 0.108426 0.627889 O\n",
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"formula_full": "Li8 Mn12 Nb4 O32",
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"spacegroup": 212
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{
"id": "mp-755390",
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"structure_string": "Nb2 Fe2 O8\n1.0\n0.000000 0.000001 5.539637\n2.937273 -4.696498 0.000000\n5.738765 0.322451 0.000000\nNb Fe O\n2 2 8\ndirect\n0.000005 0.000000 0.000000 Nb\n0.500002 0.500000 0.000000 Nb\n0.750002 0.500000 0.499999 Fe\n0.250001 0.000000 0.500000 Fe\n0.250001 0.209959 0.080070 O\n0.750001 0.709953 0.080081 O\n0.250001 0.790041 0.919930 O\n0.750001 0.290047 0.919919 O\n0.500001 0.299383 0.401257 O\n0.999992 0.799374 0.401257 O\n0.999992 0.200625 0.598743 O\n0.500001 0.700617 0.598742 O\n",
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{
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{
"id": "mp-1190037",
"created_at": "2022-09-04T14:43:01.510156Z",
"structure_string": "Nb6 Fe2 Se12\n1.0\n3.028088 -5.244803 0.000000\n3.028088 5.244803 0.000000\n0.000000 0.000000 12.640235\nNb Fe Se\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.001081 Nb\n0.666667 0.333333 0.998919 Nb\n0.666667 0.333333 0.501081 Nb\n0.333333 0.666667 0.498919 Nb\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.332951 0.329116 0.366795 Se\n0.670884 0.003835 0.366795 Se\n0.996165 0.667049 0.366795 Se\n0.329116 0.332951 0.633205 Se\n0.003835 0.670884 0.633205 Se\n0.667049 0.996165 0.633205 Se\n0.667049 0.670884 0.866795 Se\n0.329116 0.996165 0.866795 Se\n0.003835 0.332951 0.866795 Se\n0.670884 0.667049 0.133205 Se\n0.996165 0.329116 0.133205 Se\n0.332951 0.003835 0.133205 Se\n",
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{
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{
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{
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"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n2.994501 -5.186627 0.000000\n2.994501 5.186627 0.000000\n0.000000 0.000000 9.848303\nLi Fe Sn O\n4 6 2 16\ndirect\n0.333333 0.660448 0.897629 Li\n0.000000 0.000000 0.993404 Li\n0.000000 0.000000 0.493404 Li\n0.672885 0.333333 0.397629 Li\n0.171320 0.828680 0.213373 Fe\n0.171320 0.342639 0.213373 Fe\n0.657361 0.828680 0.213373 Fe\n0.342639 0.171320 0.713373 Fe\n0.828680 0.657361 0.713373 Fe\n0.828680 0.171320 0.713373 Fe\n0.333333 0.666667 0.489560 Sn\n0.666667 0.333333 0.989560 Sn\n0.162162 0.837838 0.598407 O\n0.031375 0.515687 0.338638 O\n0.333333 0.666667 0.107116 O\n0.000000 0.000000 0.307712 O\n0.000000 0.000000 0.807712 O\n0.162162 0.324323 0.598407 O\n0.484313 0.968625 0.338638 O\n0.484313 0.515687 0.338638 O\n0.324323 0.162162 0.098407 O\n0.675677 0.837838 0.598407 O\n0.515687 0.484313 0.838638 O\n0.515687 0.031375 0.838638 O\n0.666667 0.333333 0.607116 O\n0.837838 0.675677 0.098407 O\n0.968625 0.484313 0.838638 O\n0.837838 0.162162 0.098407 O\n",
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},
{
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"created_at": "2022-09-04T14:43:07.463525Z",
"structure_string": "Sr4 Y2 Mn4 O14\n1.0\n5.530498 0.000003 -0.000003\n0.000007 2.765502 -9.679434\n0.000003 5.667999 0.038023\nSr Y Mn O\n4 2 4 14\ndirect\n0.249997 0.999523 0.253068 Sr\n0.749999 0.000471 0.746926 Sr\n0.249998 0.369366 0.078448 Sr\n0.749999 0.630655 0.921573 Sr\n0.750000 0.358640 0.542402 Y\n0.250001 0.641335 0.457567 Y\n0.750005 0.196551 0.149015 Mn\n0.250004 0.201120 0.652052 Mn\n0.250005 0.803453 0.851046 Mn\n0.750001 0.798927 0.347972 Mn\n0.249998 0.609317 0.876778 O\n0.749997 0.390674 0.123194 O\n0.750004 0.589430 0.491665 O\n0.250007 0.410569 0.508365 O\n0.749999 0.997840 0.199047 O\n0.249999 0.002131 0.800956 O\n0.991706 0.227166 0.868198 O\n0.508289 0.227165 0.868195 O\n0.008315 0.772830 0.131793 O\n0.491680 0.772830 0.131791 O\n0.500728 0.185761 0.418283 O\n0.999270 0.185763 0.418277 O\n0.499294 0.814242 0.581696 O\n0.000703 0.814243 0.581694 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-Sr-Y",
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"formula_full": "Sr4 Y2 Mn4 O14",
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{
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"structure_string": "Mg6 Ni6 As8 O32\n1.0\n5.145135 0.000000 0.000000\n0.000000 8.570131 0.000000\n0.000000 5.726200 14.894171\nMg Ni As O\n6 6 8 32\ndirect\n0.546168 0.310226 0.211262 Mg\n0.046168 0.689774 0.288738 Mg\n0.453832 0.689774 0.788738 Mg\n0.953832 0.310226 0.711262 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489092 0.205765 0.624424 Ni\n0.510908 0.794235 0.375576 Ni\n0.989092 0.794235 0.875576 Ni\n0.010908 0.205765 0.124424 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.990303 0.042644 0.350095 As\n0.488052 0.417259 0.398025 As\n0.988052 0.582741 0.101975 As\n0.011948 0.417259 0.898025 As\n0.009697 0.957356 0.649905 As\n0.511948 0.582741 0.601975 As\n0.509697 0.042644 0.850095 As\n0.490303 0.957356 0.149905 As\n0.411813 0.801992 0.252591 O\n0.924177 0.753722 0.007820 O\n0.409343 0.395645 0.301201 O\n0.383786 0.144539 0.159144 O\n0.590657 0.604355 0.698799 O\n0.088187 0.801992 0.752591 O\n0.909343 0.604355 0.198799 O\n0.713638 0.514691 0.895459 O\n0.675966 0.094794 0.926834 O\n0.588187 0.198008 0.747409 O\n0.116214 0.144539 0.659144 O\n0.286362 0.485309 0.104541 O\n0.275871 0.574902 0.407188 O\n0.324034 0.905206 0.073166 O\n0.678231 0.987350 0.628590 O\n0.178231 0.012650 0.871410 O\n0.775871 0.425098 0.092812 O\n0.090657 0.395645 0.801201 O\n0.175966 0.905206 0.573166 O\n0.213638 0.485309 0.604541 O\n0.821769 0.987350 0.128590 O\n0.321769 0.012650 0.371410 O\n0.075823 0.246278 0.992180 O\n0.424177 0.246278 0.492180 O\n0.724129 0.425098 0.592812 O\n0.911813 0.198008 0.247409 O\n0.616214 0.855461 0.840856 O\n0.824034 0.094794 0.426834 O\n0.575823 0.753722 0.507820 O\n0.786362 0.514691 0.395459 O\n0.224129 0.574902 0.907188 O\n0.883786 0.855461 0.340856 O\n",
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"elements": [
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"formula_full": "Mg6 Ni6 As8 O32",
"formula_reduced": "Mg3Ni3(AsO4)4",
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"energy": -339.96438102,
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}
]
}