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{
"id": "mp-1225687",
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{
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"structure_string": "Zn2 Cr4 O8\n1.0\n-3.019137 3.121763 4.120045\n3.019137 -3.121763 4.120045\n3.019137 3.121763 -4.120045\nZn Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.124102 0.874102 0.250000 Cr\n0.875898 0.125898 0.750000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.746230 0.258980 0.012750 O\n0.711545 0.241958 0.469587 O\n0.746230 0.733480 0.487250 O\n0.272371 0.241958 0.030413 O\n0.727629 0.758042 0.969587 O\n0.288455 0.758042 0.530413 O\n0.253770 0.266520 0.512750 O\n0.253770 0.741020 0.987250 O\n",
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{
"id": "mp-1177175",
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n5.065675 0.000000 0.000000\n-0.780589 8.410109 0.000000\n-0.147800 -0.032654 13.021312\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.242082 0.086651 0.116342 Li\n0.227299 0.099884 0.637956 Li\n0.733500 0.268410 0.003488 Li\n0.750359 0.284108 0.225940 Li\n0.751492 0.275179 0.521104 Li\n0.248508 0.724821 0.478896 Li\n0.249641 0.715892 0.774060 Li\n0.266500 0.731590 0.996512 Li\n0.772701 0.900116 0.362044 Li\n0.757918 0.913349 0.883658 Li\n0.203658 0.337136 0.372905 Fe\n0.204532 0.326826 0.874080 Fe\n0.795468 0.673174 0.125920 Fe\n0.796342 0.662864 0.627095 Fe\n0.276121 0.415597 0.122899 P\n0.277848 0.416883 0.621580 P\n0.722152 0.583117 0.378420 P\n0.723879 0.584403 0.877101 P\n0.303018 0.030174 0.879459 C\n0.304691 0.047704 0.382489 C\n0.696982 0.969826 0.120541 C\n0.695309 0.952296 0.617511 C\n0.056898 0.079804 0.377646 O\n0.060933 0.067371 0.870593 O\n0.640753 0.116766 0.127984 O\n0.620475 0.089834 0.605262 O\n0.492062 0.141748 0.894391 O\n0.479368 0.173776 0.374416 O\n0.161333 0.313744 0.528681 O\n0.179017 0.295891 0.036441 O\n0.169552 0.324708 0.223034 O\n0.218683 0.310909 0.714699 O\n0.842860 0.420546 0.374279 O\n0.834961 0.424005 0.888229 O\n0.584976 0.435571 0.128434 O\n0.583010 0.455652 0.605812 O\n0.416990 0.544348 0.394188 O\n0.415024 0.564429 0.871566 O\n0.165039 0.575995 0.111771 O\n0.157140 0.579454 0.625721 O\n0.781317 0.689091 0.285301 O\n0.838667 0.686256 0.471319 O\n0.830448 0.675292 0.776966 O\n0.820983 0.704109 0.963559 O\n0.507938 0.858252 0.105609 O\n0.520632 0.826224 0.625584 O\n0.379525 0.910166 0.394738 O\n0.359247 0.883234 0.872016 O\n0.939067 0.932629 0.129407 O\n0.943102 0.920196 0.622354 O\n",
"nsites": 50,
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],
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"formula_full": "Li10 Fe4 P4 C4 O28",
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},
{
"id": "mp-1272384",
"created_at": "2022-09-04T14:46:20.526642Z",
"structure_string": "Co4 P2 O10\n1.0\n5.379708 0.009287 -0.089846\n0.010378 5.379102 0.087138\n-2.799741 -2.594835 6.139201\nCo P O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.631336 0.378841 0.249759 P\n0.368664 0.621159 0.750241 P\n0.155428 0.903223 0.249303 O\n0.844572 0.096777 0.750697 O\n0.824586 0.315918 0.133675 O\n0.301321 0.783306 0.600424 O\n0.315374 0.313246 0.627159 O\n0.321142 0.295593 0.093604 O\n0.175414 0.684082 0.866324 O\n0.698679 0.216693 0.399576 O\n0.684626 0.686754 0.372841 O\n0.678857 0.704408 0.906396 O\n",
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"elements": [
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"chemical_system": "Co-O-P",
"density": 4.281151936378277,
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"volume": 177.5190586237146,
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"formula_full": "Co4 P2 O10",
"formula_reduced": "Co2PO5",
"formula_anonymous": "AB2C5",
"energy": -119.95182458,
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"updated_at": "2021-11-28T01:37:28.549000Z",
"spacegroup": 15
},
{
"id": "mp-36921",
"created_at": "2022-09-04T14:39:24.963218Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.205587 -3.023787 0.000000\n5.205587 3.023787 0.000000\n3.449150 0.000000 4.934044\nMn Cu O\n4 2 8\ndirect\n0.997890 0.997890 0.997890 Mn\n0.872675 0.375759 0.375759 Mn\n0.375759 0.375759 0.872675 Mn\n0.375759 0.872675 0.375759 Mn\n0.751363 0.751363 0.751363 Cu\n0.375405 0.375405 0.375405 Cu\n0.619160 0.619160 0.619160 O\n0.619559 0.162855 0.619559 O\n0.619559 0.619559 0.162855 O\n0.162855 0.619559 0.619559 O\n0.583335 0.131554 0.131554 O\n0.131554 0.583335 0.131554 O\n0.131554 0.131554 0.583335 O\n0.133572 0.133572 0.133572 O\n",
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"elements": [
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],
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"volume": 155.32949075995234,
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"formula_full": "Mn4 Cu2 O8",
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"formula_anonymous": "AB2C4",
"energy": -107.33842032,
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"spacegroup": 160
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{
"id": "mp-1178121",
"created_at": "2022-09-04T14:45:08.792984Z",
"structure_string": "Li2 Fe16 O24\n1.0\n-6.037253 0.000000 0.000000\n-0.007360 -6.041854 0.000000\n3.012564 2.935203 12.775147\nLi Fe O\n2 16 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.043789 0.300889 0.582868 Fe\n0.333283 0.840889 0.662847 Fe\n0.827671 0.840318 0.662360 Fe\n0.622801 0.374062 0.748720 Fe\n0.158127 0.668187 0.834750 Fe\n0.158018 0.170197 0.834594 Fe\n0.702881 0.961968 0.920124 Fe\n0.500000 0.500000 0.000000 Fe\n0.297119 0.038032 0.079876 Fe\n0.841982 0.829803 0.165406 Fe\n0.841873 0.331813 0.165250 Fe\n0.377199 0.625938 0.251280 Fe\n0.172329 0.159682 0.337640 Fe\n0.666717 0.159111 0.337153 Fe\n0.956211 0.699111 0.417132 Fe\n0.500000 0.500000 0.500000 Fe\n0.575923 0.072975 0.670070 O\n0.570816 0.593069 0.661916 O\n0.097024 0.083979 0.674125 O\n0.095600 0.604930 0.675928 O\n0.394108 0.915122 0.828335 O\n0.931610 0.920153 0.836010 O\n0.933356 0.418035 0.832127 O\n0.402157 0.422162 0.840301 O\n0.257595 0.738040 0.993923 O\n0.257411 0.257583 0.993599 O\n0.742589 0.742417 0.006401 O\n0.742405 0.261960 0.006077 O\n0.066644 0.581965 0.167873 O\n0.597843 0.577838 0.159699 O\n0.605892 0.084878 0.171665 O\n0.068390 0.079847 0.163990 O\n0.904400 0.395070 0.324072 O\n0.902976 0.916021 0.325875 O\n0.429184 0.406931 0.338084 O\n0.424077 0.927025 0.329930 O\n0.738542 0.256618 0.494529 O\n0.259141 0.264868 0.499295 O\n0.261458 0.743382 0.505471 O\n0.740859 0.735132 0.500705 O\n",
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"formula_full": "Li2 Fe16 O24",
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{
"id": "mp-753032",
"created_at": "2022-09-04T14:43:11.682155Z",
"structure_string": "Li2 Mn4 F10\n1.0\n2.607044 6.211725 0.000000\n-2.607044 6.211725 0.000000\n0.000000 0.322771 5.480972\nLi Mn F\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.665622 0.132271 0.051500 Mn\n0.132271 0.665622 0.551500 Mn\n0.867729 0.334378 0.448500 Mn\n0.334378 0.867729 0.948500 Mn\n0.516263 0.294561 0.410549 F\n0.294561 0.516263 0.910549 F\n0.856403 0.716541 0.319109 F\n0.716541 0.856403 0.819109 F\n0.283459 0.143597 0.180891 F\n0.143597 0.283459 0.680891 F\n0.705439 0.483737 0.089451 F\n0.483737 0.705439 0.589451 F\n0.053449 0.946551 0.250000 F\n0.946551 0.053449 0.750000 F\n",
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"formula_full": "Li2 Mn4 F10",
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{
"id": "mp-770488",
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"structure_string": "Co8 Pb8 O24\n1.0\n5.367635 0.000000 0.000000\n0.000000 7.646726 0.000000\n0.000000 0.000000 10.812615\nCo Pb O\n8 8 24\ndirect\n0.258894 0.249972 0.124989 Co\n0.258894 0.750028 0.124989 Co\n0.241106 0.750028 0.624989 Co\n0.241106 0.249972 0.624989 Co\n0.758894 0.750028 0.375011 Co\n0.758894 0.249972 0.375011 Co\n0.741106 0.750028 0.875011 Co\n0.741106 0.249972 0.875011 Co\n0.250893 0.000000 0.381149 Pb\n0.274809 0.500000 0.368397 Pb\n0.225191 0.500000 0.868397 Pb\n0.249107 0.000000 0.881149 Pb\n0.750893 0.000000 0.118851 Pb\n0.774809 0.500000 0.131603 Pb\n0.749107 0.000000 0.618851 Pb\n0.725191 0.500000 0.631603 Pb\n0.000000 0.200209 0.000000 O\n0.000000 0.799791 0.000000 O\n0.000000 0.195363 0.500000 O\n0.000000 0.804637 0.500000 O\n0.018406 0.301510 0.255581 O\n0.018406 0.698490 0.255581 O\n0.236487 0.000000 0.668564 O\n0.255581 0.500000 0.581769 O\n0.244419 0.500000 0.081769 O\n0.263513 0.000000 0.168564 O\n0.481594 0.301510 0.755581 O\n0.481594 0.698490 0.755581 O\n0.500000 0.195363 0.000000 O\n0.500000 0.804637 0.000000 O\n0.500000 0.200209 0.500000 O\n0.500000 0.799791 0.500000 O\n0.518406 0.698490 0.244419 O\n0.518406 0.301510 0.244419 O\n0.755581 0.500000 0.918231 O\n0.736487 0.000000 0.831436 O\n0.744419 0.500000 0.418231 O\n0.763513 0.000000 0.331436 O\n0.981594 0.698490 0.744419 O\n0.981594 0.301510 0.744419 O\n",
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{
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"structure_string": "Li2 Mn2 V2 O8\n1.0\n-4.199350 4.301067 -0.065240\n4.199387 -0.065204 4.301057\n4.199389 4.301105 -0.065206\nLi Mn V O\n2 2 2 8\ndirect\n0.499941 0.999930 0.500009 Li\n0.000053 0.500042 0.500006 Li\n0.500204 0.000362 0.999584 Mn\n0.499996 0.499809 0.500154 Mn\n0.121543 0.249975 0.128476 V\n0.878390 0.749976 0.871623 V\n0.755187 0.005310 0.250147 O\n0.758711 0.519198 0.222076 O\n0.241254 0.019205 0.239535 O\n0.244536 0.494662 0.250140 O\n0.755472 0.505352 0.749891 O\n0.758716 0.980779 0.760495 O\n0.241250 0.480779 0.777966 O\n0.244748 0.994621 0.749899 O\n",
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{
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}