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{
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"spacegroup": 14
},
{
"id": "mp-19435",
"created_at": "2022-09-04T14:39:47.318747Z",
"structure_string": "Co2 Mo2 O8\n1.0\n5.495732 0.000000 0.000000\n0.000000 4.490507 0.000000\n0.000000 0.027210 4.991480\nCo Mo O\n2 2 8\ndirect\n0.361679 0.500000 0.250000 Co\n0.638321 0.500000 0.750000 Co\n0.165928 0.000000 0.750000 Mo\n0.834072 0.000000 0.250000 Mo\n0.877049 0.237142 0.587153 O\n0.877049 0.762858 0.912847 O\n0.387603 0.276173 0.581405 O\n0.122951 0.762858 0.412847 O\n0.122951 0.237142 0.087153 O\n0.387603 0.723827 0.918595 O\n0.612397 0.276173 0.081405 O\n0.612397 0.723827 0.418595 O\n",
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"formula_full": "Co2 Mo2 O8",
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"formula_anonymous": "ABC4",
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{
"id": "mp-1184733",
"created_at": "2022-09-04T14:39:47.319144Z",
"structure_string": "Gd1 Th3\n1.0\n5.196684 0.000000 0.000000\n0.000000 5.196684 0.000000\n0.000000 0.000000 5.196684\nGd Th\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n",
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},
{
"id": "mp-753361",
"created_at": "2022-09-04T14:39:47.322886Z",
"structure_string": "Ca20 Mn4 O24\n1.0\n-4.780643 2.385364 -2.385364\n0.000000 -4.782289 -4.782289\n-9.548784 -9.528964 9.528964\nCa Mn O\n20 4 24\ndirect\n0.500000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.750000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.831241 0.250000 0.334707 Ca\n0.331241 0.500000 0.834707 Ca\n0.831241 0.750000 0.334707 Ca\n0.331241 0.000000 0.834707 Ca\n0.668759 0.500000 0.165293 Ca\n0.168759 0.750000 0.665293 Ca\n0.668759 0.000000 0.165293 Ca\n0.168759 0.250000 0.665293 Ca\n0.335052 0.500000 0.335365 Ca\n0.835052 0.750000 0.835365 Ca\n0.335052 0.000000 0.335365 Ca\n0.835052 0.250000 0.835365 Ca\n0.164948 0.250000 0.164635 Ca\n0.664948 0.500000 0.664635 Ca\n0.164948 0.750000 0.164635 Ca\n0.664948 0.000000 0.664635 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.250000 0.500000 Mn\n0.171426 0.250000 0.417938 O\n0.671426 0.500000 0.917938 O\n0.171426 0.750000 0.417938 O\n0.671426 0.000000 0.917938 O\n0.328574 0.500000 0.082062 O\n0.828574 0.750000 0.582062 O\n0.328574 0.000000 0.082062 O\n0.828574 0.250000 0.582062 O\n0.660524 0.500000 0.420319 O\n0.160524 0.750000 0.920319 O\n0.660524 0.000000 0.420319 O\n0.160524 0.250000 0.920319 O\n0.839476 0.250000 0.079681 O\n0.339476 0.500000 0.579681 O\n0.839476 0.750000 0.079681 O\n0.339476 0.000000 0.579681 O\n0.996978 0.500000 0.250890 O\n0.496978 0.750000 0.750890 O\n0.996978 0.000000 0.250890 O\n0.496978 0.250000 0.750890 O\n0.503022 0.250000 0.249110 O\n0.003022 0.500000 0.749110 O\n0.503022 0.750000 0.249110 O\n0.003022 0.000000 0.749110 O\n",
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"formula_full": "Ca20 Mn4 O24",
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"energy": -342.91493512000005,
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{
"id": "mp-13576",
"created_at": "2022-09-04T14:39:47.325278Z",
"structure_string": "Eu2 As2 O8\n1.0\n-3.662655 3.662655 3.260078\n3.662655 -3.662655 3.260078\n3.662655 3.662655 -3.260078\nEu As O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Eu\n0.750000 0.250000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.329577 0.150103 0.820526 O\n0.759052 0.079577 0.679474 O\n0.400103 0.079577 0.320526 O\n0.329577 0.509052 0.179474 O\n0.490948 0.670423 0.820526 O\n0.920423 0.599897 0.679474 O\n0.920423 0.240948 0.320526 O\n0.849897 0.670423 0.179474 O\n",
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"formula_full": "Eu2 As2 O8",
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},
{
"id": "mp-1104274",
"created_at": "2022-09-04T14:39:47.327394Z",
"structure_string": "Sm4 Fe3 B6\n1.0\n-2.678741 -4.639716 0.000000\n-5.357483 0.000000 0.000000\n-2.678741 -1.546572 -7.447945\nSm Fe B\n4 3 6\ndirect\n0.743230 0.743230 0.770311 Sm\n0.256770 0.256770 0.229689 Sm\n0.588811 0.588811 0.233567 Sm\n0.411189 0.411189 0.766433 Sm\n0.000000 0.000000 0.000000 Fe\n0.885000 0.885000 0.345001 Fe\n0.115000 0.115000 0.654999 Fe\n0.500000 0.167069 0.500000 B\n0.832931 0.500000 0.500000 B\n0.167069 0.832932 0.500000 B\n0.167069 0.500000 0.500000 B\n0.832931 0.167069 0.500000 B\n0.500000 0.832931 0.500000 B\n",
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{
"id": "mp-779356",
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"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.249288 0.000000 0.000000\n-0.015940 -9.146704 0.000000\n2.434504 4.220953 10.458978\nLi Mn B O\n7 8 8 24\ndirect\n0.970402 0.957511 0.084400 Li\n0.730728 0.757019 0.335361 Li\n0.709209 0.712109 0.586912 Li\n0.512368 0.491110 0.839364 Li\n0.226365 0.255633 0.331464 Li\n0.215505 0.217456 0.597882 Li\n0.017197 0.988357 0.835532 Li\n0.981427 0.637040 0.121894 Mn\n0.759444 0.436230 0.364124 Mn\n0.726784 0.054796 0.616287 Mn\n0.477213 0.154496 0.113965 Mn\n0.522534 0.842903 0.870590 Mn\n0.250126 0.936832 0.366704 Mn\n0.232913 0.557177 0.617725 Mn\n0.014108 0.342326 0.868481 Mn\n0.961332 0.304624 0.113480 B\n0.762303 0.114146 0.378006 B\n0.739462 0.397510 0.633558 B\n0.483456 0.826338 0.130597 B\n0.513040 0.178648 0.864351 B\n0.274513 0.608627 0.378941 B\n0.233590 0.891891 0.626827 B\n0.030257 0.680941 0.875155 B\n0.979885 0.887871 0.642408 O\n0.740021 0.346337 0.160010 O\n0.911054 0.294906 0.674614 O\n0.832962 0.500258 0.586282 O\n0.629351 0.714265 0.155305 O\n0.582850 0.925509 0.079344 O\n0.925781 0.823622 0.889855 O\n0.899382 0.568771 0.904076 O\n0.660752 0.998160 0.412965 O\n0.593419 0.208321 0.332174 O\n0.758328 0.150347 0.831753 O\n0.542036 0.633398 0.397970 O\n0.484410 0.390026 0.642966 O\n0.232908 0.845880 0.158347 O\n0.403651 0.786618 0.657997 O\n0.322024 0.001666 0.583515 O\n0.095153 0.181756 0.131034 O\n0.052575 0.397292 0.053297 O\n0.389265 0.307308 0.857169 O\n0.171379 0.487740 0.407510 O\n0.398533 0.072055 0.902714 O\n0.104405 0.703079 0.333706 O\n0.262370 0.647283 0.834831 O\n0.030544 0.134969 0.394529 O\n",
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{
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"structure_string": "Zr8 Ir2\n1.0\n0.000000 5.043235 5.043235\n5.043235 0.000000 5.043235\n5.043235 5.043235 0.000000\nZr Ir\n8 2\ndirect\n0.392545 0.392545 0.392545 Zr\n0.392545 0.392545 0.822364 Zr\n0.392545 0.822364 0.392545 Zr\n0.857455 0.857455 0.427636 Zr\n0.857455 0.857455 0.857455 Zr\n0.822364 0.392545 0.392545 Zr\n0.857455 0.427636 0.857455 Zr\n0.427636 0.857455 0.857455 Zr\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
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{
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"density": 1.461838338693145,
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"updated_at": "2021-11-28T01:34:25.898000Z",
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}
]
}