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{
"id": "mp-542758",
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"structure_string": "Fe23 B6\n1.0\n0.000000 5.303836 5.303836\n5.303836 0.000000 5.303836\n5.303836 5.303836 0.000000\nFe B\n23 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.657896 0.342104 0.000000 Fe\n0.000000 0.342104 0.657896 Fe\n0.657896 0.000000 0.000000 Fe\n0.000000 0.000000 0.342104 Fe\n0.000000 0.000000 0.657896 Fe\n0.000000 0.342104 0.000000 Fe\n0.657896 0.000000 0.342104 Fe\n0.342104 0.000000 0.000000 Fe\n0.000000 0.657896 0.000000 Fe\n0.342104 0.000000 0.657896 Fe\n0.000000 0.657896 0.342104 Fe\n0.342104 0.657896 0.000000 Fe\n0.618754 0.143739 0.618754 Fe\n0.381246 0.381246 0.856261 Fe\n0.856261 0.381246 0.381246 Fe\n0.381246 0.381246 0.381246 Fe\n0.143739 0.618754 0.618754 Fe\n0.618754 0.618754 0.618754 Fe\n0.618754 0.618754 0.143739 Fe\n0.381246 0.856261 0.381246 Fe\n0.276448 0.276448 0.723552 B\n0.276448 0.723552 0.723552 B\n0.723552 0.276448 0.276448 B\n0.276448 0.723552 0.276448 B\n0.723552 0.276448 0.723552 B\n0.723552 0.723552 0.276448 B\n",
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"formula_full": "Fe23 B6",
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{
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"created_at": "2022-09-04T14:42:53.593190Z",
"structure_string": "Cs4 Na2 Ti2 F12\n1.0\n10.623990 -3.193390 0.000000\n10.623990 3.193390 0.000000\n9.664112 0.000000 5.447187\nCs Na Ti F\n4 2 2 12\ndirect\n0.718442 0.718442 0.718442 Cs\n0.281558 0.281558 0.281558 Cs\n0.872013 0.872013 0.872013 Cs\n0.127987 0.127987 0.127987 Cs\n0.402780 0.402780 0.402780 Na\n0.597220 0.597220 0.597220 Na\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.185526 0.185526 0.739359 F\n0.739359 0.185526 0.185526 F\n0.185526 0.739359 0.185526 F\n0.814474 0.260641 0.814474 F\n0.814474 0.814474 0.260641 F\n0.260641 0.814474 0.814474 F\n0.395518 0.395518 0.825221 F\n0.825221 0.395518 0.395518 F\n0.174779 0.604482 0.604482 F\n0.604482 0.604482 0.174779 F\n0.604482 0.174779 0.604482 F\n0.395518 0.825221 0.395518 F\n",
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"chemical_system": "Cs-F-Na-Ti",
"density": 4.049341202148377,
"density_atomic": 0.05411131660736084,
"volume": 369.6084526111747,
"volume_molar": 11.129170638551418,
"formula_full": "Cs4 Na2 Ti2 F12",
"formula_reduced": "Cs2NaTiF6",
"formula_anonymous": "ABC2D6",
"energy": -110.93946195,
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"updated_at": "2021-11-28T01:35:57.468000Z",
"spacegroup": 166
},
{
"id": "mp-755443",
"created_at": "2022-09-04T14:42:53.635390Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n5.838351 0.001898 -0.024925\n0.001883 5.838376 -0.024938\n2.901040 2.901053 4.379809\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500052 0.000040 0.499941 Li\n0.500038 0.000010 0.999969 Li\n0.000011 0.000008 0.499977 Li\n0.500034 0.500033 0.999967 Li\n0.999983 0.999949 0.000039 Mn\n0.500009 0.500066 0.499939 Mn\n0.999927 0.499954 0.000061 Cr\n0.999873 0.499917 0.500078 Cr\n0.218924 0.738755 0.033295 O\n0.761145 0.281192 0.466728 O\n0.238739 0.718912 0.533253 O\n0.781205 0.261163 0.966771 O\n0.734978 0.724189 0.513586 O\n0.775867 0.764996 0.986408 O\n0.224283 0.235043 0.013570 O\n0.264931 0.275776 0.486420 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.088150534550501,
"density_atomic": 0.10656964058875731,
"volume": 150.1365671461966,
"volume_molar": 5.650897128609921,
"formula_full": "Li4 Mn2 Cr2 O8",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy": -121.20394698,
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"updated_at": "2021-11-28T01:35:54.791000Z",
"spacegroup": 15
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{
"id": "mp-1044162",
"created_at": "2022-09-04T14:42:59.495852Z",
"structure_string": "P4 W4 O20\n1.0\n0.000000 6.135166 8.337878\n3.603563 0.000000 8.337878\n3.603563 6.135166 0.000000\nP W O\n4 4 20\ndirect\n0.785634 0.785634 0.214366 P\n0.464366 0.464366 0.035634 P\n0.214366 0.214366 0.785634 P\n0.035634 0.035634 0.464366 P\n0.625000 0.625000 0.125000 W\n0.625000 0.125000 0.625000 W\n0.625000 0.625000 0.625000 W\n0.125000 0.625000 0.625000 W\n0.969419 0.352681 0.990293 O\n0.417612 0.417612 0.582388 O\n0.896060 0.061894 0.401746 O\n0.259707 0.562393 0.280581 O\n0.352681 0.969419 0.687607 O\n0.353940 0.188106 0.848254 O\n0.832388 0.832388 0.667612 O\n0.582388 0.582388 0.417612 O\n0.667612 0.667612 0.832388 O\n0.280581 0.897319 0.259707 O\n0.687607 0.990293 0.352681 O\n0.562393 0.259707 0.897319 O\n0.990293 0.687607 0.969419 O\n0.061894 0.896060 0.640300 O\n0.609700 0.848254 0.188106 O\n0.401746 0.640300 0.896060 O\n0.848254 0.609700 0.353940 O\n0.640300 0.401746 0.061894 O\n0.897319 0.280581 0.562393 O\n0.188106 0.353940 0.609700 O\n",
"nsites": 28,
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"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.31139319852316,
"density_atomic": 0.07594760139382813,
"volume": 368.67523774457766,
"volume_molar": 7.929336344372541,
"formula_full": "P4 W4 O20",
"formula_reduced": "PWO5",
"formula_anonymous": "ABC5",
"energy": -239.31002033,
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"band_gap": 1.6519,
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"updated_at": "2021-11-28T01:36:06.380000Z",
"spacegroup": 70
},
{
"id": "mp-1222383",
"created_at": "2022-09-04T14:42:59.499632Z",
"structure_string": "Li1 La2 Mn3 O9\n1.0\n2.725309 -4.720374 0.000000\n2.725309 4.720374 0.000000\n0.000000 0.000000 6.691452\nLi La Mn O\n1 2 3 9\ndirect\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.821937 La\n0.666667 0.333333 0.178063 La\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.336767 Mn\n0.666667 0.333333 0.663233 Mn\n0.000000 0.500000 0.500000 O\n0.341374 0.170687 0.841656 O\n0.658626 0.829313 0.158344 O\n0.829313 0.658626 0.841656 O\n0.170687 0.341374 0.158344 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.829313 0.170687 0.841656 O\n0.170687 0.829313 0.158344 O\n",
"nsites": 15,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Li-Mn-O",
"density": 5.724949958185006,
"density_atomic": 0.08712619271162265,
"volume": 172.16407067904618,
"volume_molar": 6.911975116292032,
"formula_full": "Li1 La2 Mn3 O9",
"formula_reduced": "LiLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -122.29382771,
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"spacegroup": 164
},
{
"id": "mp-777917",
"created_at": "2022-09-04T14:42:59.505755Z",
"structure_string": "Li4 V5 Cu3 O16\n1.0\n5.897979 0.017729 0.140172\n-2.933211 5.076442 0.000755\n0.228382 0.133085 9.696337\nLi V Cu O\n4 5 3 16\ndirect\n0.319780 0.660469 0.912099 Li\n0.004600 0.002515 0.990567 Li\n0.001634 0.000625 0.481875 Li\n0.679744 0.340064 0.412684 Li\n0.799226 0.651029 0.724827 V\n0.281965 0.641047 0.488655 V\n0.635809 0.817876 0.242254 V\n0.678133 0.339057 0.999623 V\n0.801109 0.149297 0.724150 V\n0.164390 0.827054 0.197801 Cu\n0.164089 0.337457 0.197881 Cu\n0.339941 0.168847 0.705249 Cu\n0.160751 0.817388 0.585240 O\n0.054197 0.527170 0.358400 O\n0.372763 0.686596 0.116361 O\n0.980803 0.990237 0.284631 O\n0.000512 0.999875 0.799579 O\n0.159169 0.343236 0.585906 O\n0.517380 0.974634 0.355708 O\n0.516321 0.542076 0.355691 O\n0.352215 0.175666 0.073618 O\n0.678663 0.838976 0.605858 O\n0.532825 0.502882 0.847992 O\n0.534378 0.030556 0.847441 O\n0.685336 0.343014 0.609196 O\n0.813121 0.644512 0.084027 O\n0.957533 0.479298 0.836621 O\n0.813613 0.168851 0.083908 O\n",
"nsites": 28,
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"elements": [
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"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.166175213214827,
"density_atomic": 0.09635170983527011,
"volume": 290.60200434295183,
"volume_molar": 6.250164911754954,
"formula_full": "Li4 V5 Cu3 O16",
"formula_reduced": "Li4V5Cu3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -202.00467996,
"energy_per_atom": -7.214452855714286,
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"updated_at": "2021-11-28T01:35:57.288000Z",
"spacegroup": 8
},
{
"id": "mp-698703",
"created_at": "2022-09-04T14:42:59.509702Z",
"structure_string": "Li15 Mn21 O43\n1.0\n-5.892821 0.000000 0.000000\n-2.785085 -5.194815 0.000000\n-0.398234 -0.389538 29.283188\nLi Mn O\n15 21 43\ndirect\n0.130141 0.119762 0.982832 Li\n0.467132 0.454794 0.819298 Li\n0.159468 0.697702 0.912188 Li\n0.791933 0.788785 0.649496 Li\n0.114079 0.115380 0.483094 Li\n0.191204 0.190032 0.669055 Li\n0.162128 0.180595 0.853678 Li\n0.440891 0.442016 0.321863 Li\n0.507099 0.506992 0.690138 Li\n0.666886 0.666105 0.415610 Li\n0.826521 0.833150 0.146792 Li\n0.845757 0.844164 0.515667 Li\n0.191321 0.185620 0.354569 Li\n0.509252 0.502457 0.185602 Li\n0.837864 0.839213 0.019212 Li\n0.514296 0.518618 0.001281 Mn\n0.658348 0.669834 0.916240 Mn\n0.849653 0.835035 0.836888 Mn\n0.003989 0.999196 0.749992 Mn\n0.687304 0.158073 0.914349 Mn\n0.492043 0.016408 0.746842 Mn\n0.334917 0.333704 0.584619 Mn\n0.022569 0.485387 0.746894 Mn\n0.831105 0.354229 0.581252 Mn\n0.510994 0.513238 0.500392 Mn\n0.354898 0.829703 0.581346 Mn\n0.156479 0.695103 0.413240 Mn\n0.491762 0.017150 0.246756 Mn\n0.838824 0.841911 0.335832 Mn\n0.674078 0.162864 0.415520 Mn\n0.998472 0.996889 0.249748 Mn\n0.163659 0.168509 0.165711 Mn\n0.337907 0.339190 0.082581 Mn\n0.016627 0.491933 0.246911 Mn\n0.836916 0.339661 0.083701 Mn\n0.338445 0.838248 0.084112 Mn\n0.511975 0.483352 0.884008 O\n0.787961 0.356973 0.956431 O\n0.363191 0.786384 0.957517 O\n0.952982 0.543370 0.874617 O\n0.538148 0.975216 0.876028 O\n0.831192 0.824626 0.716956 O\n0.117515 0.679460 0.789802 O\n0.799152 0.850516 0.951093 O\n0.689371 0.108403 0.789518 O\n0.995613 0.994441 0.872185 O\n0.317033 0.862357 0.715970 O\n0.864567 0.313236 0.715999 O\n0.164203 0.163929 0.550399 O\n0.464104 0.016344 0.619818 O\n0.167908 0.163682 0.784479 O\n0.017792 0.463453 0.619543 O\n0.333897 0.335651 0.710118 O\n0.644664 0.212169 0.545794 O\n0.213316 0.644675 0.545580 O\n0.480107 0.489828 0.385142 O\n0.776610 0.333178 0.460227 O\n0.504675 0.502801 0.617808 O\n0.330411 0.780732 0.459163 O\n0.666297 0.666969 0.537597 O\n0.001999 0.547591 0.374611 O\n0.808136 0.809466 0.215684 O\n0.547319 0.999868 0.373765 O\n0.117913 0.683039 0.287847 O\n0.851055 0.839030 0.449230 O\n0.024983 0.994628 0.378132 O\n0.683308 0.119612 0.287787 O\n0.308036 0.875206 0.209872 O\n0.013692 0.023378 0.122229 O\n0.876239 0.306992 0.210111 O\n0.150472 0.205950 0.047292 O\n0.184469 0.183245 0.284799 O\n0.453172 0.022489 0.123839 O\n0.012960 0.459671 0.124635 O\n0.318506 0.321543 0.201497 O\n0.665438 0.213154 0.042138 O\n0.214933 0.659956 0.043232 O\n0.524236 0.467451 0.118516 O\n0.672089 0.660932 0.051113 O\n",
"nsites": 79,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.6043998234883343,
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"volume": 896.420316371182,
"volume_molar": 6.833378892798722,
"formula_full": "Li15 Mn21 O43",
"formula_reduced": "Li15Mn21O43",
"formula_anonymous": "A15B21C43",
"energy": -591.43468662,
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"spacegroup": 1
},
{
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