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{
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{
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{
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{
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"structure_string": "Ba8 Y4 Fe4 O22\n1.0\n6.144418 0.000000 0.000000\n0.000000 8.227264 0.000000\n0.000000 0.000000 12.324198\nBa Y Fe O\n8 4 4 22\ndirect\n0.726580 0.237897 0.867458 Ba\n0.726580 0.762103 0.867458 Ba\n0.226580 0.762103 0.132542 Ba\n0.226580 0.237897 0.132542 Ba\n0.243879 0.228975 0.607120 Ba\n0.243879 0.771025 0.607120 Ba\n0.743879 0.771025 0.392880 Ba\n0.743879 0.228975 0.392880 Ba\n0.743458 0.500000 0.625005 Y\n0.243458 0.500000 0.374995 Y\n0.224454 0.000000 0.874348 Y\n0.724454 0.000000 0.125652 Y\n0.730984 0.000000 0.638169 Fe\n0.230984 0.000000 0.361831 Fe\n0.220614 0.500000 0.841089 Fe\n0.720614 0.500000 0.158911 Fe\n0.523931 0.500000 0.484759 O\n0.023931 0.500000 0.515241 O\n0.755322 0.228440 0.628196 O\n0.755322 0.771560 0.628196 O\n0.255322 0.771560 0.371804 O\n0.255322 0.228440 0.371804 O\n0.232381 0.292170 0.896158 O\n0.232381 0.707830 0.896158 O\n0.732381 0.707830 0.103842 O\n0.732381 0.292170 0.103842 O\n0.458114 0.500000 0.750837 O\n0.958114 0.500000 0.249163 O\n0.443985 0.500000 0.213521 O\n0.943985 0.500000 0.786479 O\n0.498502 0.000000 0.754612 O\n0.998502 0.000000 0.245388 O\n0.479709 0.000000 0.263665 O\n0.979709 0.000000 0.736335 O\n0.441109 0.000000 0.015245 O\n0.941109 0.000000 0.984755 O\n0.538815 0.000000 0.519446 O\n0.038815 0.000000 0.480554 O\n",
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{
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"structure_string": "Mn10 As4 O32\n1.0\n16.802299 0.000000 0.000000\n0.000000 5.237561 0.000000\n0.000000 1.137548 6.441230\nMn As O\n10 4 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.067087 0.529101 0.817032 Mn\n0.567087 0.470899 0.682968 Mn\n0.932913 0.470899 0.182968 Mn\n0.432913 0.529101 0.317032 Mn\n0.129523 0.033065 0.673327 Mn\n0.629523 0.966935 0.826673 Mn\n0.870477 0.966935 0.326673 Mn\n0.370477 0.033065 0.173327 Mn\n0.128595 0.626324 0.323973 As\n0.628595 0.373676 0.176027 As\n0.871405 0.373676 0.676027 As\n0.371405 0.626324 0.823973 As\n0.042829 0.656128 0.145536 O\n0.542829 0.343872 0.354464 O\n0.957171 0.343872 0.854464 O\n0.457171 0.656128 0.645536 O\n0.095329 0.393278 0.530794 O\n0.595329 0.606722 0.969206 O\n0.904671 0.606722 0.469206 O\n0.404671 0.393278 0.030794 O\n0.129900 0.918635 0.404563 O\n0.629900 0.081365 0.095437 O\n0.870100 0.081365 0.595437 O\n0.370100 0.918635 0.904563 O\n0.204109 0.551111 0.176857 O\n0.704109 0.448889 0.323143 O\n0.795891 0.448889 0.823143 O\n0.295891 0.551111 0.676857 O\n0.021351 0.868299 0.746245 O\n0.521351 0.131701 0.753755 O\n0.978649 0.131701 0.253755 O\n0.478649 0.868299 0.246245 O\n0.101069 0.172391 0.922149 O\n0.601069 0.827609 0.577851 O\n0.898931 0.827609 0.077851 O\n0.398931 0.172391 0.422149 O\n0.163884 0.717328 0.811061 O\n0.663884 0.282672 0.688939 O\n0.836116 0.282672 0.188939 O\n0.336116 0.717328 0.311061 O\n0.264791 0.130706 0.159723 O\n0.764791 0.869294 0.340277 O\n0.735209 0.869294 0.840277 O\n0.235209 0.130706 0.659723 O\n",
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{
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{
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{
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{
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"elements": [
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],
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"density": 2.947378532355494,
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{
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{
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"structure_string": "Sc3 Cu3 Si3\n1.0\n3.207385 -5.555354 0.000000\n3.207385 5.555354 0.000000\n0.000000 0.000000 3.942575\nSc Cu Si\n3 3 3\ndirect\n0.429592 0.429592 0.500000 Sc\n0.570408 0.000000 0.500000 Sc\n0.000000 0.570408 0.500000 Sc\n0.000000 0.242842 0.000000 Cu\n0.242842 0.000000 0.000000 Cu\n0.757158 0.757158 0.000000 Cu\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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"volume": 140.49885714291503,
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"formula_full": "Sc3 Cu3 Si3",
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}
]
}