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{
"id": "mp-754254",
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"structure_string": "P4 W2 O16\n1.0\n7.206652 0.000000 0.000000\n0.000000 5.244626 0.000000\n0.000000 5.141673 8.011318\nP W O\n4 2 16\ndirect\n0.165851 0.296754 0.208112 P\n0.665851 0.703246 0.291888 P\n0.334149 0.296754 0.708112 P\n0.834149 0.703246 0.791888 P\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.164714 0.654324 0.079258 O\n0.166051 0.169257 0.089803 O\n0.512792 0.812452 0.172243 O\n0.866827 0.782875 0.211205 O\n0.366827 0.217125 0.288795 O\n0.012792 0.187548 0.327757 O\n0.666051 0.830743 0.410197 O\n0.664714 0.345676 0.420742 O\n0.335286 0.654324 0.579258 O\n0.333949 0.169257 0.589803 O\n0.987208 0.812452 0.672243 O\n0.633173 0.782875 0.711205 O\n0.133173 0.217125 0.788795 O\n0.487208 0.187548 0.827757 O\n0.833949 0.830743 0.910197 O\n0.835286 0.345676 0.920742 O\n",
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{
"id": "mp-754255",
"created_at": "2022-09-04T14:43:58.147264Z",
"structure_string": "Rb20 Fe4 O16\n1.0\n-0.000004 8.063850 6.658051\n0.000048 -8.063879 6.658086\n8.850812 -0.000043 6.658098\nRb Fe O\n20 4 16\ndirect\n0.324041 0.574044 0.250000 Rb\n0.824035 0.074034 0.250004 Rb\n0.175969 0.925966 0.749995 Rb\n0.675964 0.425962 0.750001 Rb\n0.345158 0.333837 0.058800 Rb\n0.845171 0.833839 0.058805 Rb\n0.583830 0.095155 0.058806 Rb\n0.083841 0.595161 0.058800 Rb\n0.153948 0.142632 0.441194 Rb\n0.653954 0.642638 0.441201 Rb\n0.392637 0.903948 0.441205 Rb\n0.892639 0.403964 0.441196 Rb\n0.346045 0.357364 0.558803 Rb\n0.846046 0.857358 0.558797 Rb\n0.107360 0.596049 0.558801 Rb\n0.607363 0.096040 0.558803 Rb\n0.154839 0.166157 0.941200 Rb\n0.654829 0.666155 0.941201 Rb\n0.916167 0.404845 0.941196 Rb\n0.416161 0.904843 0.941203 Rb\n0.604080 0.354094 0.250010 Fe\n0.895905 0.145918 0.749993 Fe\n0.104106 0.854097 0.249996 Fe\n0.395896 0.645895 0.749996 Fe\n0.116969 0.866967 0.063521 O\n0.616957 0.366963 0.063518 O\n0.930488 0.680487 0.436473 O\n0.430486 0.180487 0.436469 O\n0.569512 0.819506 0.563531 O\n0.069518 0.319521 0.563523 O\n0.383035 0.633030 0.936482 O\n0.883040 0.133038 0.936478 O\n0.081475 0.035616 0.250003 O\n0.581474 0.535609 0.250005 O\n0.285614 0.831477 0.250001 O\n0.785609 0.331479 0.249999 O\n0.418526 0.464384 0.749996 O\n0.918530 0.964392 0.749993 O\n0.214391 0.668523 0.750000 O\n0.714390 0.168525 0.750001 O\n",
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"volume": 950.393621017688,
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"formula_full": "Rb20 Fe4 O16",
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"formula_anonymous": "AB4C5",
"energy": -189.50704086,
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},
{
"id": "mp-754256",
"created_at": "2022-09-04T14:39:11.210030Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n1.486484 9.798197 0.000000\n-1.486484 9.798197 0.000000\n0.000000 0.488878 5.136233\nLi Cr Fe O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.251120 0.251120 0.244385 Li\n0.500000 0.500000 0.500000 Li\n0.748880 0.748880 0.755615 Li\n0.125828 0.125828 0.625953 Cr\n0.874172 0.874172 0.374047 Cr\n0.625707 0.625707 0.126144 Fe\n0.374293 0.374293 0.873856 Fe\n0.068490 0.068490 0.315246 O\n0.818625 0.818625 0.062034 O\n0.432127 0.432127 0.187361 O\n0.319835 0.319835 0.558319 O\n0.680165 0.680165 0.441681 O\n0.181375 0.181375 0.937966 O\n0.931510 0.931510 0.684754 O\n0.567873 0.567873 0.812639 O\n",
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"elements": [
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],
"chemical_system": "Cr-Fe-Li-O",
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"volume": 149.61706067453298,
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"formula_full": "Li4 Cr2 Fe2 O8",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -118.12262473,
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},
{
"id": "mp-754257",
"created_at": "2022-09-04T14:41:56.965468Z",
"structure_string": "Ti2 Mn3 Te3 O16\n1.0\n3.082812 5.608924 0.000000\n-3.082812 5.608924 0.000000\n0.000000 0.625913 9.319288\nTi Mn Te O\n2 3 3 16\ndirect\n0.678374 0.678374 0.489655 Ti\n0.362654 0.362654 0.035352 Ti\n0.822990 0.822990 0.796815 Mn\n0.175513 0.675652 0.306151 Mn\n0.675652 0.175513 0.306151 Mn\n0.326038 0.824644 0.783186 Te\n0.824644 0.326038 0.783186 Te\n0.176501 0.176501 0.284224 Te\n0.360205 0.850346 0.399351 O\n0.517016 0.517016 0.660911 O\n0.637319 0.637319 0.900949 O\n0.005334 0.005334 0.676070 O\n0.023786 0.023786 0.201747 O\n0.850346 0.360205 0.399351 O\n0.498218 0.939025 0.662419 O\n0.939025 0.498218 0.662419 O\n0.143797 0.143797 0.889212 O\n0.825870 0.825870 0.415169 O\n0.055739 0.464083 0.148072 O\n0.464083 0.055739 0.148072 O\n0.314661 0.314661 0.397504 O\n0.181944 0.663702 0.893713 O\n0.476663 0.476663 0.152176 O\n0.663702 0.181944 0.893713 O\n",
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"formula_full": "Ti2 Mn3 Te3 O16",
"formula_reduced": "Ti2Mn3Te3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -178.76542847000002,
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{
"id": "mp-754258",
"created_at": "2022-09-04T14:47:19.733949Z",
"structure_string": "Li4 Fe3 Ni1 O8\n1.0\n5.111073 0.000000 0.000000\n0.012768 5.545178 0.000000\n0.005219 0.008565 6.493333\nLi Fe Ni O\n4 3 1 8\ndirect\n0.006952 0.081846 0.374701 Li\n0.502038 0.418772 0.876957 Li\n0.006588 0.584434 0.124051 Li\n0.502303 0.915911 0.624462 Li\n0.999201 0.082275 0.877167 Fe\n0.502225 0.415854 0.370282 Fe\n0.001874 0.582724 0.625729 Fe\n0.500210 0.915925 0.127523 Ni\n0.629835 0.068631 0.891198 O\n0.608034 0.089800 0.358376 O\n0.109047 0.411473 0.867080 O\n0.126188 0.426283 0.382936 O\n0.626337 0.569351 0.614554 O\n0.607888 0.596021 0.136774 O\n0.108457 0.912109 0.634856 O\n0.136422 0.928591 0.113355 O\n",
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{
"id": "mp-754259",
"created_at": "2022-09-04T14:40:38.227978Z",
"structure_string": "Li7 Nb2 Fe3 O16\n1.0\n2.866504 5.182067 0.000000\n-2.866504 5.182067 0.000000\n0.000000 0.269809 9.608416\nLi Nb Fe O\n7 2 3 16\ndirect\n0.335255 0.825470 0.209287 Li\n0.674369 0.674369 0.903277 Li\n0.992886 0.992886 0.000686 Li\n0.996710 0.996710 0.488554 Li\n0.825470 0.335255 0.209287 Li\n0.166414 0.166414 0.710951 Li\n0.335167 0.335167 0.396515 Li\n0.639788 0.639788 0.476498 Nb\n0.325228 0.325228 0.002767 Nb\n0.823200 0.823200 0.224278 Fe\n0.166137 0.658319 0.716122 Fe\n0.658319 0.166137 0.716122 Fe\n0.324455 0.818664 0.598886 O\n0.511867 0.511867 0.351284 O\n0.689782 0.689782 0.112507 O\n0.975110 0.975110 0.300810 O\n0.988435 0.988435 0.807889 O\n0.818664 0.324455 0.598886 O\n0.536892 0.962286 0.347747 O\n0.962286 0.536892 0.347747 O\n0.161088 0.161088 0.073910 O\n0.843296 0.843296 0.612669 O\n0.044135 0.507787 0.833991 O\n0.507787 0.044135 0.833991 O\n0.347245 0.347245 0.611510 O\n0.151823 0.657086 0.097199 O\n0.485347 0.485347 0.827479 O\n0.657086 0.151823 0.097199 O\n",
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{
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"structure_string": "V6 O11 F1\n1.0\n4.616094 0.000000 0.000000\n0.095511 5.530223 0.000000\n0.102386 0.548237 7.511520\nV O F\n6 11 1\ndirect\n0.523169 0.847449 0.673566 V\n0.481087 0.481926 0.990057 V\n0.491956 0.169225 0.333876 V\n0.984404 0.321027 0.662342 V\n0.980694 0.665477 0.311307 V\n0.007869 0.004683 0.008234 V\n0.802040 0.365919 0.431741 O\n0.797150 0.691489 0.108055 O\n0.809579 0.041484 0.770925 O\n0.691654 0.203754 0.103804 O\n0.712661 0.536370 0.764430 O\n0.695049 0.863711 0.446260 O\n0.301057 0.139663 0.574191 O\n0.304765 0.464395 0.232183 O\n0.313044 0.800407 0.887380 O\n0.207722 0.962585 0.243251 O\n0.201258 0.307168 0.899020 O\n0.194842 0.633269 0.559379 F\n",
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{
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"structure_string": "La16 Fe4 O32\n1.0\n2.030380 -4.925740 5.353518\n12.013490 4.951690 0.000024\n-2.030361 4.925752 5.353525\nLa Fe O\n16 4 32\ndirect\n0.250031 0.136247 0.249935 La\n0.750038 0.136246 0.749939 La\n0.499934 0.636243 0.000056 La\n0.999935 0.636245 0.500041 La\n0.499957 0.363753 0.000045 La\n0.999956 0.363753 0.500050 La\n0.750062 0.863755 0.749938 La\n0.250057 0.863760 0.249937 La\n0.250072 0.137582 0.749915 La\n0.750065 0.137585 0.249939 La\n0.500030 0.637582 0.499946 La\n0.000034 0.637584 0.999944 La\n0.499932 0.362419 0.500077 La\n0.999927 0.362414 0.000096 La\n0.749945 0.862418 0.250055 La\n0.249936 0.862411 0.750054 La\n0.000041 0.000008 0.499960 Fe\n0.249974 0.499995 0.250034 Fe\n0.500041 0.000009 0.999958 Fe\n0.749970 0.500010 0.750035 Fe\n0.999945 0.187393 0.000095 O\n0.499951 0.187391 0.500084 O\n0.249938 0.687388 0.750061 O\n0.749950 0.687391 0.250062 O\n0.750071 0.312611 0.249943 O\n0.250053 0.312608 0.749931 O\n0.000038 0.812609 0.999940 O\n0.500038 0.812607 0.499950 O\n0.500046 0.174678 0.999951 O\n0.000050 0.174678 0.499952 O\n0.750045 0.674682 0.749961 O\n0.250053 0.674678 0.249962 O\n0.249948 0.325320 0.250047 O\n0.749948 0.325314 0.750045 O\n0.499952 0.825314 0.000051 O\n0.999955 0.825321 0.500050 O\n0.257900 0.000030 0.002757 O\n0.757902 0.000030 0.502754 O\n0.507732 0.500025 0.752769 O\n0.007735 0.500026 0.252775 O\n0.497250 0.000028 0.242093 O\n0.997254 0.000033 0.742096 O\n0.747227 0.500031 0.992273 O\n0.247234 0.500027 0.492272 O\n0.252753 0.499970 0.007895 O\n0.752748 0.499971 0.507892 O\n0.502769 0.999966 0.757710 O\n0.002770 0.999973 0.257719 O\n0.492114 0.499968 0.247252 O\n0.992115 0.499977 0.747248 O\n0.742288 0.999967 0.997228 O\n0.242283 0.999971 0.497228 O\n",
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{
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"structure_string": "Zn2 As2 O7\n1.0\n4.314774 3.379724 0.000000\n-4.314774 3.379724 0.000000\n0.000000 1.213801 4.709527\nZn As O\n2 2 7\ndirect\n0.307333 0.692667 0.000000 Zn\n0.692667 0.307333 0.000000 Zn\n0.768531 0.768531 0.402066 As\n0.231469 0.231469 0.597934 As\n0.406494 0.406494 0.273411 O\n0.602217 0.934058 0.210319 O\n0.934058 0.602217 0.210319 O\n0.000000 0.000000 0.500000 O\n0.065942 0.397783 0.789681 O\n0.397783 0.065942 0.789681 O\n0.593506 0.593506 0.726589 O\n",
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"spacegroup": 12
},
{
"id": "mp-754263",
"created_at": "2022-09-04T14:48:21.651084Z",
"structure_string": "Ho4 Cu2 O8\n1.0\n2.741822 -5.915784 0.000000\n2.741822 5.915784 0.000000\n0.000000 0.000000 5.478715\nHo Cu O\n4 2 8\ndirect\n0.654951 0.345049 0.000000 Ho\n0.345049 0.654951 0.000000 Ho\n0.845049 0.154951 0.500000 Ho\n0.154951 0.845049 0.500000 Ho\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.694973 0.694973 0.195426 O\n0.510732 0.010732 0.250000 O\n0.010732 0.510732 0.250000 O\n0.194973 0.194973 0.304574 O\n0.805027 0.805027 0.695426 O\n0.989268 0.489268 0.750000 O\n0.489268 0.989268 0.750000 O\n0.305027 0.305027 0.804574 O\n",
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"elements": [
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],
"chemical_system": "Cu-Ho-O",
"density": 8.547104405356135,
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"volume": 177.72980736552367,
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"formula_full": "Ho4 Cu2 O8",
"formula_reduced": "Ho2CuO4",
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"updated_at": "2021-11-28T01:38:54.656000Z",
"spacegroup": 64
},
{
"id": "mp-754264",
"created_at": "2022-09-04T14:45:27.205140Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n-2.568930 4.490533 -0.000008\n0.000027 -0.000003 10.258418\n5.173295 0.035666 0.000014\nLi Ti V O\n4 2 4 12\ndirect\n0.628362 0.750014 0.128386 Li\n0.871609 0.249984 0.371636 Li\n0.128363 0.749975 0.628385 Li\n0.371613 0.250022 0.871635 Li\n0.000023 0.000011 0.999978 Ti\n0.500047 0.500000 0.499970 Ti\n0.664403 0.000002 0.335600 V\n0.164290 0.500000 0.835698 V\n0.835638 0.500000 0.164364 V\n0.335588 0.000001 0.664401 V\n0.176358 0.597725 0.176312 O\n0.323688 0.097715 0.323642 O\n0.676347 0.902286 0.676307 O\n0.823698 0.402279 0.823651 O\n0.681829 0.107759 0.017142 O\n0.318095 0.892200 0.982804 O\n0.517204 0.392205 0.181906 O\n0.818101 0.607791 0.482802 O\n0.982857 0.892235 0.318164 O\n0.181840 0.392242 0.517152 O\n0.482856 0.607758 0.818165 O\n0.017189 0.107797 0.681900 O\n",
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"density_atomic": 0.09195336915853174,
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"formula_full": "Li4 Ti2 V4 O12",
"formula_reduced": "Li2TiV2O6",
"formula_anonymous": "AB2C2D6",
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"updated_at": "2021-11-28T01:37:08.223000Z",
"spacegroup": 64
},
{
"id": "mp-754265",
"created_at": "2022-09-04T14:46:02.007726Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n0.080930 4.209227 4.209214\n4.209329 0.080839 4.209303\n4.209297 4.209284 0.080866\nLi Mg Mn O\n2 1 3 8\ndirect\n0.115770 0.115774 0.115773 Li\n0.884228 0.884225 0.884225 Li\n0.500004 0.499985 0.500007 Mg\n0.500018 0.499991 0.000003 Mn\n0.499994 0.000026 0.499999 Mn\n0.000003 0.499984 0.499995 Mn\n0.263284 0.263290 0.263283 O\n0.708525 0.253763 0.253769 O\n0.253764 0.708538 0.253764 O\n0.253764 0.253766 0.708530 O\n0.746230 0.746234 0.291470 O\n0.746232 0.291478 0.746230 O\n0.291463 0.746234 0.746237 O\n0.736721 0.736713 0.736715 O\n",
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],
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"density": 3.7941938910624513,
"density_atomic": 0.09664408388947544,
"volume": 144.86142800019445,
"volume_molar": 6.231256500798403,
"formula_full": "Li2 Mg1 Mn3 O8",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:37:15.538000Z",
"spacegroup": 166
}
]
}