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{
"id": "mp-754545",
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{
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"structure_string": "Li2 Nb2 Fe2 O8\n1.0\n6.197954 0.000332 -0.001744\n0.001634 3.582773 -5.066798\n3.097633 1.829411 5.092703\nLi Nb Fe O\n2 2 2 8\ndirect\n0.107196 0.142748 0.285495 Li\n0.892804 0.857250 0.714504 Li\n0.000002 0.499997 0.999996 Nb\n0.500002 0.499997 0.999997 Nb\n0.500004 0.500000 0.500018 Fe\n0.499991 0.000014 0.499998 Fe\n0.244683 0.275588 0.551636 O\n0.703935 0.276110 0.551770 O\n0.296063 0.723891 0.448228 O\n0.755319 0.724409 0.448362 O\n0.244899 0.287577 0.010147 O\n0.244821 0.722569 0.010148 O\n0.755102 0.712420 0.989851 O\n0.755180 0.277429 0.989851 O\n",
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{
"id": "mp-754547",
"created_at": "2022-09-04T14:45:35.619796Z",
"structure_string": "Li8 Ti4 Mn4 O16\n1.0\n0.000186 -0.000571 -5.796227\n-9.528707 -2.541285 -2.898059\n-3.073644 4.914138 0.000583\nLi Ti Mn O\n8 4 4 16\ndirect\n0.625041 0.249978 0.625014 Li\n0.125045 0.249991 0.125010 Li\n0.375041 0.749965 0.875010 Li\n0.875016 0.750000 0.375013 Li\n0.000000 0.999976 0.500006 Li\n0.500054 0.999974 0.000043 Li\n0.750001 0.499972 0.750034 Li\n0.250040 0.499960 0.249938 Li\n0.625044 0.250005 0.124978 Ti\n0.125056 0.249992 0.625029 Ti\n0.375073 0.750015 0.375018 Ti\n0.875045 0.749981 0.875049 Ti\n0.749934 0.500052 0.249975 Mn\n0.499859 0.000013 0.500185 Mn\n0.249596 0.500283 0.749691 Mn\n0.999906 0.000229 0.000005 Mn\n0.522028 0.455786 0.021992 O\n0.022033 0.455797 0.522020 O\n0.272152 0.955773 0.272135 O\n0.772158 0.955771 0.772141 O\n0.727876 0.044163 0.227962 O\n0.227888 0.044155 0.727947 O\n0.477955 0.544186 0.477851 O\n0.977908 0.544187 0.977880 O\n0.874360 0.251334 0.374333 O\n0.374327 0.251338 0.874290 O\n0.624345 0.751328 0.624325 O\n0.124349 0.751339 0.124335 O\n0.125716 0.748622 0.625673 O\n0.625715 0.748617 0.125699 O\n0.875732 0.248617 0.875686 O\n0.375707 0.248601 0.375732 O\n",
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"volume": 316.6824581395015,
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"formula_full": "Li8 Ti4 Mn4 O16",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy": -248.17368621000003,
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"updated_at": "2021-11-28T01:37:11.025000Z",
"spacegroup": 119
},
{
"id": "mp-754548",
"created_at": "2022-09-04T14:47:04.853016Z",
"structure_string": "Li4 Cr3 Fe3 Sn2 O16\n1.0\n5.845930 0.012144 0.018680\n-2.912434 5.045149 -0.000646\n0.030958 0.016598 9.695474\nLi Cr Fe Sn O\n4 3 3 2 16\ndirect\n0.336901 0.668481 0.891918 Li\n0.996675 0.998249 0.993390 Li\n0.996611 0.998221 0.495394 Li\n0.669815 0.335104 0.392093 Li\n0.168746 0.828048 0.215864 Cr\n0.168616 0.340673 0.215908 Cr\n0.336625 0.168367 0.715670 Cr\n0.660717 0.830394 0.214939 Fe\n0.830177 0.655618 0.715041 Fe\n0.830220 0.174555 0.715063 Fe\n0.335753 0.667802 0.493385 Sn\n0.664683 0.332322 0.992297 Sn\n0.154573 0.837587 0.602299 O\n0.033499 0.516605 0.337243 O\n0.339471 0.669734 0.108304 O\n0.995075 0.997591 0.308912 O\n0.988025 0.994153 0.806600 O\n0.154545 0.316741 0.602360 O\n0.489215 0.967830 0.333421 O\n0.489040 0.521433 0.333383 O\n0.315129 0.157707 0.100778 O\n0.686226 0.843150 0.607363 O\n0.522599 0.487927 0.832588 O\n0.522519 0.034891 0.832598 O\n0.670756 0.335160 0.610195 O\n0.837480 0.682405 0.103177 O\n0.968685 0.484390 0.834578 O\n0.837622 0.155163 0.103078 O\n",
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"density_atomic": 0.09780174108496456,
"volume": 286.2934717662664,
"volume_molar": 6.15749852016265,
"formula_full": "Li4 Cr3 Fe3 Sn2 O16",
"formula_reduced": "Li4Cr3Fe3(SnO8)2",
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"updated_at": "2021-11-28T01:37:57.017000Z",
"spacegroup": 8
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{
"id": "mp-754549",
"created_at": "2022-09-04T14:40:08.324887Z",
"structure_string": "Na4 Cu2 O4\n1.0\n1.474710 -5.180876 0.000000\n1.474710 5.180876 0.000000\n0.000000 0.000000 8.241486\nNa Cu O\n4 2 4\ndirect\n0.147191 0.852809 0.331879 Na\n0.393522 0.606478 0.151461 Na\n0.852809 0.147191 0.831879 Na\n0.606478 0.393522 0.651461 Na\n0.122310 0.877690 0.996568 Cu\n0.877690 0.122310 0.496568 Cu\n0.274920 0.725080 0.596643 O\n0.517044 0.482956 0.908559 O\n0.482956 0.517044 0.408559 O\n0.725080 0.274920 0.096643 O\n",
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"volume": 125.93468030624858,
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"formula_full": "Na4 Cu2 O4",
"formula_reduced": "Na2CuO2",
"formula_anonymous": "AB2C2",
"energy": -46.6548107,
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"updated_at": "2021-11-28T01:34:48.016000Z",
"spacegroup": 36
},
{
"id": "mp-754550",
"created_at": "2022-09-04T14:42:50.452795Z",
"structure_string": "Tb6 Ta2 O14\n1.0\n3.707556 -5.332424 0.000000\n3.707556 5.332424 0.000000\n0.000000 0.000000 7.556913\nTb Ta O\n6 2 14\ndirect\n0.515222 0.055205 0.250000 Tb\n0.944795 0.484778 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.055205 0.515222 0.250000 Tb\n0.484778 0.944795 0.750000 Tb\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.886967 0.151929 0.250000 O\n0.848071 0.113033 0.750000 O\n0.821161 0.563357 0.034093 O\n0.821161 0.563357 0.465907 O\n0.436643 0.178839 0.965907 O\n0.436643 0.178839 0.534093 O\n0.575661 0.575661 0.750000 O\n0.424339 0.424339 0.250000 O\n0.563357 0.821161 0.034093 O\n0.178839 0.436643 0.534093 O\n0.563357 0.821161 0.465907 O\n0.178839 0.436643 0.965907 O\n0.113033 0.848071 0.750000 O\n0.151929 0.886967 0.250000 O\n",
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"volume": 298.80427861873113,
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"formula_full": "Tb6 Ta2 O14",
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{
"id": "mp-754552",
"created_at": "2022-09-04T14:41:20.981078Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n5.291494 0.000000 0.000000\n0.266610 6.201615 0.000000\n0.351707 1.462747 7.697081\nLi Mn B O\n3 4 4 12\ndirect\n0.574552 0.871587 0.811619 Li\n0.931435 0.632240 0.687673 Li\n0.412298 0.140394 0.204853 Li\n0.421595 0.417796 0.827855 Mn\n0.084647 0.088681 0.667940 Mn\n0.912774 0.933501 0.313624 Mn\n0.580131 0.575606 0.185057 Mn\n0.427227 0.764493 0.497886 B\n0.923727 0.259390 0.994780 B\n0.076519 0.754804 0.003268 B\n0.575162 0.217142 0.504340 B\n0.332493 0.701023 0.982527 O\n0.932325 0.837347 0.861621 O\n0.029292 0.342265 0.828702 O\n0.167409 0.802462 0.514220 O\n0.571104 0.665570 0.634767 O\n0.545667 0.845326 0.335242 O\n0.474441 0.156894 0.674828 O\n0.435004 0.333112 0.376271 O\n0.825519 0.141349 0.472449 O\n0.954206 0.707894 0.169587 O\n0.078635 0.143556 0.119621 O\n0.667731 0.298943 0.031381 O\n",
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"formula_full": "Li3 Mn4 B4 O12",
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{
"id": "mp-754553",
"created_at": "2022-09-04T14:43:49.744091Z",
"structure_string": "Zn12 N8\n1.0\n3.405213 0.000000 0.000000\n0.000000 5.900001 0.000000\n0.000000 0.000000 12.020511\nZn N\n12 8\ndirect\n0.750000 0.089862 0.076832 Zn\n0.750000 0.410138 0.576832 Zn\n0.750000 0.751057 0.246793 Zn\n0.750000 0.075970 0.418633 Zn\n0.750000 0.748943 0.746793 Zn\n0.750000 0.424030 0.918633 Zn\n0.250000 0.575970 0.081367 Zn\n0.250000 0.910138 0.923168 Zn\n0.250000 0.251057 0.253207 Zn\n0.250000 0.248943 0.753207 Zn\n0.250000 0.924030 0.581367 Zn\n0.250000 0.589862 0.423168 Zn\n0.750000 0.084464 0.247470 N\n0.750000 0.747331 0.002481 N\n0.750000 0.415536 0.747470 N\n0.750000 0.752669 0.502481 N\n0.250000 0.584464 0.252530 N\n0.250000 0.915536 0.752530 N\n0.250000 0.247331 0.497519 N\n0.250000 0.252669 0.997519 N\n",
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{
"id": "mp-754554",
"created_at": "2022-09-04T14:43:21.558220Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n6.496388 0.000000 0.000000\n0.000000 5.046979 0.000000\n0.000000 0.702774 8.405320\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.266989 0.249398 0.259570 Li\n0.733011 0.249398 0.259570 Li\n0.764618 0.746248 0.741066 Li\n0.235382 0.746248 0.741066 Li\n0.000000 0.235638 0.910065 Li\n0.000000 0.787941 0.337122 Fe\n0.500000 0.210895 0.663563 Fe\n0.500000 0.736812 0.417692 P\n0.000000 0.286093 0.585152 P\n0.000000 0.698193 0.036909 C\n0.500000 0.284988 0.953726 C\n0.000000 0.941498 0.073508 O\n0.500000 0.328161 0.098972 O\n0.000000 0.507686 0.150991 O\n0.309767 0.837025 0.325192 O\n0.690233 0.837025 0.325192 O\n0.000000 0.186604 0.418190 O\n0.500000 0.422149 0.447431 O\n0.000000 0.594671 0.574291 O\n0.500000 0.838602 0.589898 O\n0.812282 0.177239 0.687823 O\n0.187718 0.177239 0.687823 O\n0.500000 0.481501 0.837072 O\n0.000000 0.638359 0.890434 O\n0.500000 0.049645 0.900752 O\n",
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{
"id": "mp-754555",
"created_at": "2022-09-04T14:46:27.095310Z",
"structure_string": "Ho1 Tl1 O2\n1.0\n6.576287 -1.737172 0.000000\n6.576287 1.737172 0.000000\n6.117401 0.000000 2.973672\nHo Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tl\n0.223453 0.223453 0.223453 O\n0.776547 0.776547 0.776547 O\n",
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{
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}
]
}