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{
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"formula_full": "Ba12 Y4 Fe8 O30",
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"spacegroup": 13
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{
"id": "mp-20946",
"created_at": "2022-09-04T14:40:07.128361Z",
"structure_string": "Ba1 Y1 Fe2 O5\n1.0\n3.983254 0.000000 0.000000\n0.000000 3.983793 0.000000\n0.000000 0.000000 7.611132\nBa Y Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.500001 0.268205 Fe\n0.499999 0.500001 0.731795 Fe\n0.499999 0.000000 0.313553 O\n0.499999 0.000000 0.686447 O\n0.000000 0.500001 0.313649 O\n0.000000 0.500001 0.686351 O\n0.499999 0.500001 0.000000 O\n",
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"formula_full": "Ba1 Y1 Fe2 O5",
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"formula_anonymous": "ABC2D5",
"energy": -72.96575016,
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},
{
"id": "mp-1104863",
"created_at": "2022-09-04T14:43:17.060122Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n-3.214978 3.214978 4.520225\n3.214978 -3.214978 4.520225\n3.214978 3.214978 -4.520225\nBa Yb Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Yb\n0.621822 0.405634 0.261227 Fe\n0.144407 0.360596 0.738773 Fe\n0.594366 0.855593 0.216189 Fe\n0.639404 0.378178 0.783811 Fe\n0.231752 0.730095 0.917358 O\n0.812737 0.314394 0.082642 O\n0.269905 0.187263 0.501656 O\n0.685606 0.768248 0.498344 O\n0.745438 0.745438 0.000000 O\n0.254562 0.254562 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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"spacegroup": 82
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{
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"created_at": "2022-09-04T14:40:22.836741Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n4.641368 4.406541 0.000000\n-4.641368 4.406541 0.000000\n0.000000 4.368212 4.610356\nBa Yb Fe O\n1 1 4 7\ndirect\n0.749006 0.250994 0.500000 Ba\n0.994328 0.005672 0.000000 Yb\n0.382062 0.147178 0.214926 Fe\n0.852822 0.617938 0.785074 Fe\n0.353711 0.600166 0.271675 Fe\n0.399834 0.646289 0.728325 Fe\n0.755431 0.818692 0.503685 O\n0.181308 0.244569 0.496315 O\n0.314565 0.292531 0.909142 O\n0.707469 0.685435 0.090858 O\n0.257903 0.742097 0.000000 O\n0.751656 0.248344 0.000000 O\n0.253903 0.746097 0.500000 O\n",
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"elements": [
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"density_atomic": 0.06893425333346377,
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"formula_full": "Ba1 Yb1 Fe4 O7",
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"formula_anonymous": "ABC4D7",
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"spacegroup": 5
},
{
"id": "mp-1214187",
"created_at": "2022-09-04T14:47:19.244429Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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{
"id": "mp-1044403",
"created_at": "2022-09-04T14:42:19.601752Z",
"structure_string": "Ba1 Zn1 Fe4 O8\n1.0\n2.715891 -4.704062 0.000000\n2.715891 4.704062 0.000000\n0.000000 0.000000 7.362565\nBa Zn Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.743988 Fe\n0.666667 0.333333 0.743988 Fe\n0.333333 0.666667 0.256012 Fe\n0.666667 0.333333 0.256012 Fe\n0.316947 0.316947 0.678754 O\n0.683053 0.000000 0.678754 O\n0.000000 0.683053 0.678754 O\n0.683053 0.683053 0.321246 O\n0.000000 0.316947 0.321246 O\n0.316947 0.000000 0.321246 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Zn1 Fe4 O8",
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{
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"structure_string": "Ba2 Zn2 Fe12 O22\n1.0\n2.946805 5.106443 0.000000\n-2.946805 5.106443 0.000000\n0.000000 3.313280 14.583248\nBa Zn Fe O\n2 2 12 22\ndirect\n0.297359 0.297359 0.104860 Ba\n0.699463 0.699463 0.895578 Ba\n0.848121 0.848121 0.456441 Zn\n0.155225 0.155225 0.542188 Zn\n0.931896 0.931896 0.201157 Fe\n0.064719 0.064719 0.800806 Fe\n0.999252 0.999252 0.000789 Fe\n0.506559 0.506559 0.499018 Fe\n0.387779 0.892252 0.331348 Fe\n0.892252 0.387779 0.331348 Fe\n0.386249 0.386249 0.330669 Fe\n0.612332 0.106111 0.668269 Fe\n0.106111 0.612332 0.668269 Fe\n0.612351 0.612351 0.668490 Fe\n0.623259 0.623259 0.132008 Fe\n0.377155 0.377155 0.869127 Fe\n0.204118 0.204118 0.401100 O\n0.799234 0.799234 0.595917 O\n0.684558 0.684558 0.405466 O\n0.691829 0.227054 0.412129 O\n0.227054 0.691829 0.412129 O\n0.321003 0.321003 0.591308 O\n0.329832 0.778908 0.587438 O\n0.778908 0.329832 0.587438 O\n0.087472 0.087472 0.259100 O\n0.078921 0.567308 0.254863 O\n0.567308 0.078921 0.254863 O\n0.909937 0.909937 0.741038 O\n0.902095 0.426801 0.746189 O\n0.426801 0.902095 0.746189 O\n0.573741 0.573741 0.262978 O\n0.422828 0.422828 0.739112 O\n0.813017 0.813017 0.087626 O\n0.813015 0.284079 0.089274 O\n0.284079 0.813015 0.089274 O\n0.186073 0.186073 0.911385 O\n0.182808 0.715286 0.912394 O\n0.715286 0.182808 0.912394 O\n",
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{
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{
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"structure_string": "Ba2 Pr4 Fe2 S10\n1.0\n-3.972867 3.972867 6.765882\n3.972867 -3.972867 6.765882\n3.972867 3.972867 -6.765882\nBa Pr Fe S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.838077 0.661923 0.500000 Pr\n0.661923 0.161923 0.823846 Pr\n0.338077 0.838077 0.176154 Pr\n0.161923 0.338077 0.500000 Pr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.988536 0.488536 0.204580 S\n0.716044 0.216044 0.204580 S\n0.011464 0.511464 0.795420 S\n0.511464 0.716044 0.500000 S\n0.216044 0.011464 0.500000 S\n0.488536 0.283956 0.500000 S\n0.783956 0.988536 0.500000 S\n0.283956 0.783956 0.795420 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
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{
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{
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}