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{
"id": "mp-28593",
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"structure_string": "Li3 Br1 O1\n1.0\n4.005866 0.000000 0.000000\n0.000000 4.005866 0.000000\n0.000000 0.000000 4.005866\nLi Br O\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
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{
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{
"id": "mp-1236508",
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"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.710819 4.747745 -2.957555\n4.721402 4.748017 -2.973591\n0.004996 -4.755139 -2.975084\nLi Fe O F\n1 8 14 2\ndirect\n0.947987 0.949733 0.385847 Li\n0.728012 0.256008 0.499157 Fe\n0.509697 0.995638 0.983680 Fe\n0.241900 0.256895 0.520030 Fe\n0.743165 0.753050 0.491750 Fe\n0.500833 0.496712 0.002243 Fe\n0.990076 0.011989 0.978845 Fe\n0.262867 0.738860 0.501688 Fe\n0.010848 0.496747 0.022696 Fe\n0.976147 0.177942 0.335544 O\n0.922559 0.232015 0.830449 O\n0.570719 0.263786 0.147581 O\n0.318789 0.012067 0.649034 O\n0.517112 0.328733 0.663918 O\n0.768901 0.573921 0.158793 O\n0.728213 0.916945 0.828325 O\n0.235011 0.427334 0.868018 O\n0.487607 0.665287 0.344786 O\n0.673185 0.976779 0.328018 O\n0.181782 0.481556 0.368137 O\n0.425204 0.732845 0.845042 O\n0.084228 0.771404 0.170547 O\n0.010607 0.823434 0.643333 O\n0.827379 0.526390 0.660741 F\n0.272353 0.078374 0.152749 F\n",
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"elements": [
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"formula_full": "Li1 Fe8 O14 F2",
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"spacegroup": 1
},
{
"id": "mp-1024054",
"created_at": "2022-09-04T14:46:07.947351Z",
"structure_string": "Fe4 Si2 S8\n1.0\n3.380163 -5.854614 0.000000\n3.380163 5.854614 0.000000\n0.000000 0.000000 5.432437\nFe Si S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666667 0.333333 0.916629 Si\n0.333333 0.666667 0.083371 Si\n0.335476 0.167738 0.747471 S\n0.666667 0.333333 0.313166 S\n0.832262 0.664524 0.747471 S\n0.832262 0.167738 0.747471 S\n0.167738 0.335476 0.252529 S\n0.167738 0.832262 0.252529 S\n0.333333 0.666667 0.686834 S\n0.664524 0.832262 0.252529 S\n",
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"formula_full": "Fe4 Si2 S8",
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{
"id": "mp-25976",
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"structure_string": "Cu2 P4 O12\n1.0\n4.597153 5.061355 0.000000\n-4.597153 5.061355 0.000000\n0.000000 1.770750 4.618392\nCu P O\n2 4 12\ndirect\n0.126587 0.873413 0.750000 Cu\n0.873413 0.126587 0.250000 Cu\n0.803498 0.620714 0.244139 P\n0.196502 0.379286 0.755861 P\n0.379286 0.196502 0.255861 P\n0.620714 0.803498 0.744139 P\n0.043957 0.209841 0.864976 O\n0.632527 0.676185 0.508728 O\n0.593912 0.126691 0.164975 O\n0.676185 0.632527 0.008728 O\n0.873309 0.406088 0.335025 O\n0.790159 0.956043 0.635024 O\n0.367473 0.323815 0.491272 O\n0.209841 0.043957 0.364976 O\n0.126691 0.593912 0.664975 O\n0.323815 0.367473 0.991272 O\n0.406088 0.873309 0.835025 O\n0.956043 0.790159 0.135024 O\n",
"nsites": 18,
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"elements": [
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"density": 3.422602962588899,
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"formula_full": "Cu2 P4 O12",
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},
{
"id": "mp-628618",
"created_at": "2022-09-04T14:46:07.812214Z",
"structure_string": "Ba10 Os6 N2 O36\n1.0\n5.740687 -9.943162 0.000000\n5.740687 9.943162 0.000000\n0.000000 0.000000 7.858766\nBa Os N O\n10 6 2 36\ndirect\n0.720253 0.720253 0.745366 Ba\n0.720253 0.000000 0.245366 Ba\n0.000000 0.279747 0.745366 Ba\n0.279747 0.279747 0.245366 Ba\n0.666667 0.333333 0.506316 Ba\n0.000000 0.720253 0.245366 Ba\n0.279747 0.000000 0.745366 Ba\n0.333333 0.666667 0.506316 Ba\n0.666667 0.333333 0.006316 Ba\n0.333333 0.666667 0.006316 Ba\n0.000000 0.395079 0.294454 Os\n0.604921 0.604921 0.294454 Os\n0.000000 0.604921 0.794454 Os\n0.395079 0.000000 0.294454 Os\n0.604921 0.000000 0.794454 Os\n0.395079 0.395079 0.794454 Os\n0.000000 0.000000 0.461825 N\n0.000000 0.000000 0.961825 N\n0.889536 0.000000 0.959460 O\n0.000000 0.110464 0.459460 O\n0.450325 0.871847 0.264581 O\n0.730615 0.602787 0.441511 O\n0.871847 0.421522 0.764581 O\n0.450325 0.578478 0.764581 O\n0.693813 0.000000 0.613717 O\n0.000000 0.889536 0.959460 O\n0.128153 0.549675 0.764581 O\n0.421522 0.871847 0.764581 O\n0.269385 0.872172 0.441511 O\n0.693813 0.693813 0.113717 O\n0.110464 0.000000 0.459460 O\n0.602787 0.872172 0.941511 O\n0.578478 0.128153 0.264581 O\n0.549675 0.421522 0.264581 O\n0.127828 0.730615 0.941511 O\n0.269385 0.397213 0.941511 O\n0.306187 0.306187 0.613717 O\n0.872172 0.602787 0.941511 O\n0.397213 0.127828 0.441511 O\n0.110464 0.110464 0.959460 O\n0.000000 0.306187 0.113717 O\n0.602787 0.730615 0.441511 O\n0.730615 0.127828 0.941511 O\n0.872172 0.269385 0.441511 O\n0.000000 0.693813 0.613717 O\n0.128153 0.578478 0.264581 O\n0.127828 0.397213 0.441511 O\n0.578478 0.450325 0.764581 O\n0.397213 0.269385 0.941511 O\n0.421522 0.549675 0.264581 O\n0.549675 0.128153 0.764581 O\n0.306187 0.000000 0.113717 O\n0.889536 0.889536 0.459460 O\n0.871847 0.450325 0.264581 O\n",
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"formula_full": "Ba10 Os6 N2 O36",
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{
"id": "mp-1192821",
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"structure_string": "Na4 Sb4 Br4 O4 F12\n1.0\n-0.177660 0.000000 5.822456\n7.811415 0.000000 -0.533446\n0.000000 12.015960 0.000000\nNa Sb Br O F\n4 4 4 4 12\ndirect\n0.804192 0.002476 0.371056 Na\n0.695808 0.997524 0.871056 Na\n0.195808 0.997524 0.628944 Na\n0.304192 0.002476 0.128944 Na\n0.685448 0.318178 0.596379 Sb\n0.814552 0.681822 0.096379 Sb\n0.314552 0.681822 0.403621 Sb\n0.185448 0.318178 0.903621 Sb\n0.746321 0.478437 0.363072 Br\n0.753679 0.521563 0.863072 Br\n0.253679 0.521563 0.636928 Br\n0.246321 0.478437 0.136928 Br\n0.179929 0.224911 0.250681 O\n0.320071 0.775089 0.750681 O\n0.820071 0.775089 0.749319 O\n0.679929 0.224911 0.249319 O\n0.940959 0.847245 0.214443 F\n0.559041 0.152755 0.714443 F\n0.059041 0.152755 0.785557 F\n0.440959 0.847245 0.285557 F\n0.445845 0.190459 0.506158 F\n0.054155 0.809541 0.006158 F\n0.554155 0.809541 0.493842 F\n0.945845 0.190459 0.993842 F\n0.106986 0.854149 0.455900 F\n0.393014 0.145851 0.955900 F\n0.893014 0.145851 0.544100 F\n0.606986 0.854149 0.044100 F\n",
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{
"id": "mp-1201016",
"created_at": "2022-09-04T14:46:07.826081Z",
"structure_string": "Cs36 Fe8 Se28\n1.0\n14.348398 0.000000 0.000000\n0.000000 14.348398 0.000000\n0.000000 0.000000 14.348398\nCs Fe Se\n36 8 28\ndirect\n0.201621 0.167108 0.502131 Cs\n0.497869 0.701621 0.332892 Cs\n0.667108 0.997869 0.798379 Cs\n0.701621 0.332892 0.497869 Cs\n0.997869 0.798379 0.667108 Cs\n0.167108 0.502131 0.201621 Cs\n0.798379 0.667108 0.997869 Cs\n0.502131 0.201621 0.167108 Cs\n0.332892 0.497869 0.701621 Cs\n0.298379 0.832892 0.002131 Cs\n0.002131 0.298379 0.832892 Cs\n0.832892 0.002131 0.298379 Cs\n0.707147 0.823270 0.542915 Cs\n0.457085 0.207147 0.676730 Cs\n0.323270 0.957085 0.292853 Cs\n0.207147 0.676730 0.457085 Cs\n0.957085 0.292853 0.323270 Cs\n0.823270 0.542915 0.707147 Cs\n0.292853 0.323270 0.957085 Cs\n0.542915 0.707147 0.823270 Cs\n0.676730 0.457085 0.207147 Cs\n0.792853 0.176730 0.042915 Cs\n0.042915 0.792853 0.176730 Cs\n0.176730 0.042915 0.792853 Cs\n0.082794 0.582794 0.917206 Cs\n0.582794 0.917206 0.082794 Cs\n0.917206 0.082794 0.582794 Cs\n0.417206 0.417206 0.417206 Cs\n0.261498 0.761498 0.738502 Cs\n0.761498 0.738502 0.261498 Cs\n0.738502 0.261498 0.761498 Cs\n0.238502 0.238502 0.238502 Cs\n0.441386 0.941386 0.558614 Cs\n0.941386 0.558614 0.441386 Cs\n0.558614 0.441386 0.941386 Cs\n0.058614 0.058614 0.058614 Cs\n0.929429 0.429429 0.070571 Fe\n0.429429 0.070571 0.929429 Fe\n0.070571 0.929429 0.429429 Fe\n0.570571 0.570571 0.570571 Fe\n0.600190 0.100190 0.399810 Fe\n0.100190 0.399810 0.600190 Fe\n0.399810 0.600190 0.100190 Fe\n0.899810 0.899810 0.899810 Fe\n0.662472 0.088133 0.558740 Se\n0.441260 0.162472 0.411867 Se\n0.588133 0.941260 0.337528 Se\n0.162472 0.411867 0.441260 Se\n0.941260 0.337528 0.588133 Se\n0.088133 0.558740 0.662472 Se\n0.337528 0.588133 0.941260 Se\n0.558740 0.662472 0.088133 Se\n0.411867 0.441260 0.162472 Se\n0.837528 0.911867 0.058740 Se\n0.058740 0.837528 0.911867 Se\n0.911867 0.058740 0.837528 Se\n0.182506 0.922920 0.552098 Se\n0.447902 0.682506 0.577080 Se\n0.422920 0.947902 0.817494 Se\n0.682506 0.577080 0.447902 Se\n0.947902 0.817494 0.422920 Se\n0.922920 0.552098 0.182506 Se\n0.817494 0.422920 0.947902 Se\n0.552098 0.182506 0.922920 Se\n0.577080 0.447902 0.682506 Se\n0.317494 0.077080 0.052098 Se\n0.052098 0.317494 0.077080 Se\n0.077080 0.052098 0.317494 Se\n0.701002 0.201002 0.298998 Se\n0.201002 0.298998 0.701002 Se\n0.298998 0.701002 0.201002 Se\n0.798998 0.798998 0.798998 Se\n",
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"formula_full": "Cs36 Fe8 Se28",
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{
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"structure_string": "Cu2 Ge2 I6\n1.0\n-4.051350 4.051350 5.497113\n4.051350 -4.051350 5.497113\n4.051350 4.051350 -5.497113\nCu Ge I\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.750000 0.750000 0.000000 I\n0.250000 0.250000 0.000000 I\n0.159559 0.659559 0.819119 I\n0.840441 0.340441 0.180881 I\n0.659559 0.840441 0.500000 I\n0.340441 0.159559 0.500000 I\n",
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