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{
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{
"id": "mp-1206872",
"created_at": "2022-09-04T14:47:22.607097Z",
"structure_string": "Ho2 Se2 I2\n1.0\n10.560054 0.000000 0.000000\n0.000000 14.255980 0.000000\n0.000000 0.000000 42.052962\nHo Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114557 Ho\n0.500000 0.500000 0.885443 Ho\n0.500000 0.500000 0.670395 Se\n0.500000 0.500000 0.329605 Se\n0.500000 0.500000 0.049182 I\n0.500000 0.500000 0.950818 I\n",
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{
"id": "mp-1226113",
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"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.09784874359929609,
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"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
"formula_reduced": "CuH18PdC4N4O11",
"formula_anonymous": "ABC4D4E11F18",
"energy": -234.34177614,
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"spacegroup": 5
},
{
"id": "mp-1214187",
"created_at": "2022-09-04T14:47:19.244429Z",
"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 13,
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"elements": [
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"Yb",
"Fe",
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],
"chemical_system": "Ba-Fe-O-Yb",
"density": 5.618275872590338,
"density_atomic": 0.06811421294736252,
"volume": 190.85590859056356,
"volume_molar": 8.841239587769747,
"formula_full": "Ba1 Yb1 Fe4 O7",
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"formula_anonymous": "ABC4D7",
"energy": -98.76674596,
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"spacegroup": 216
},
{
"id": "mp-781617",
"created_at": "2022-09-04T14:47:22.677239Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.942569 0.000000 0.000000\n-1.788720 8.096111 0.000000\n-2.002280 -3.949593 7.912770\nLi Mn B O\n5 6 6 18\ndirect\n0.070290 0.388981 0.227291 Li\n0.407743 0.728321 0.892543 Li\n0.594248 0.273085 0.103446 Li\n0.921740 0.613090 0.771301 Li\n0.716578 0.058250 0.562867 Li\n0.218893 0.977940 0.770163 Mn\n0.122086 0.369311 0.889874 Mn\n0.441360 0.688619 0.538576 Mn\n0.526146 0.288285 0.447258 Mn\n0.895733 0.651470 0.133970 Mn\n0.789650 0.030808 0.215790 Mn\n0.099882 0.369516 0.552027 B\n0.222538 0.964175 0.105407 B\n0.451161 0.704364 0.222543 B\n0.565649 0.308925 0.793675 B\n0.780689 0.036424 0.879384 B\n0.884527 0.616094 0.449013 B\n0.157492 0.856835 0.933401 O\n0.118742 0.747780 0.541304 O\n0.079306 0.923377 0.196057 O\n0.178041 0.482162 0.722539 O\n0.237175 0.407575 0.452958 O\n0.231116 0.557743 0.147675 O\n0.568606 0.882485 0.796904 O\n0.428972 0.262223 0.889090 O\n0.549212 0.806687 0.395410 O\n0.489594 0.197895 0.624328 O\n0.573563 0.747687 0.120161 O\n0.441775 0.113463 0.192263 O\n0.780687 0.460820 0.876212 O\n0.732216 0.583803 0.542186 O\n0.814966 0.512298 0.278719 O\n0.914388 0.083274 0.783365 O\n0.879601 0.223715 0.469317 O\n0.850573 0.148944 0.050563 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
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"density": 3.128262345670829,
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"volume": 380.6968025549979,
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"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
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"energy": -280.60178475000004,
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},
{
"id": "mp-769527",
"created_at": "2022-09-04T14:47:20.970653Z",
"structure_string": "Li2 Mg1 Co13 O28\n1.0\n7.544693 0.000000 0.000000\n-2.204945 7.872414 0.000000\n-2.191010 -2.314208 8.045833\nLi Mg Co O\n2 1 13 28\ndirect\n0.579279 0.215788 0.291930 Li\n0.420721 0.784212 0.708070 Li\n0.500000 0.500000 0.500000 Mg\n0.928219 0.787851 0.215570 Co\n0.642853 0.928826 0.071080 Co\n0.862358 0.578209 0.434488 Co\n0.788400 0.361611 0.647370 Co\n0.572278 0.716443 0.287009 Co\n0.280841 0.848526 0.135870 Co\n0.719159 0.151474 0.864130 Co\n0.211600 0.638389 0.352630 Co\n0.427722 0.283557 0.712991 Co\n0.000000 0.000000 0.000000 Co\n0.137642 0.421791 0.565512 Co\n0.357147 0.071174 0.928920 Co\n0.071781 0.212149 0.784430 Co\n0.912343 0.008653 0.186108 O\n0.942392 0.569968 0.242350 O\n0.864209 0.349106 0.452363 O\n0.658251 0.710979 0.099811 O\n0.844683 0.799222 0.403426 O\n0.626541 0.152483 0.052827 O\n0.795141 0.582520 0.625502 O\n0.987989 0.221320 0.975313 O\n0.800714 0.137993 0.676366 O\n0.552464 0.938238 0.256169 O\n0.602462 0.499792 0.305435 O\n0.273595 0.077087 0.117611 O\n0.523606 0.266788 0.531322 O\n0.699858 0.366049 0.835532 O\n0.476394 0.733212 0.468678 O\n0.726405 0.922913 0.882389 O\n0.300142 0.633951 0.164468 O\n0.397538 0.500208 0.694565 O\n0.012011 0.778680 0.024687 O\n0.447536 0.061762 0.743831 O\n0.199286 0.862007 0.323634 O\n0.204859 0.417480 0.374498 O\n0.341749 0.289021 0.900189 O\n0.373459 0.847517 0.947172 O\n0.135791 0.650894 0.547637 O\n0.155317 0.200778 0.596574 O\n0.057608 0.430032 0.757650 O\n0.087657 0.991347 0.813892 O\n",
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],
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"density": 4.351485773484485,
"density_atomic": 0.09207297261255883,
"volume": 477.88182298785006,
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"formula_full": "Li2 Mg1 Co13 O28",
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{
"id": "mp-23047",
"created_at": "2022-09-04T14:47:22.632535Z",
"structure_string": "Ho6 Mn1 Bi2\n1.0\n4.144897 -7.179172 0.000000\n4.144897 7.179172 0.000000\n0.000000 0.000000 4.268183\nHo Mn Bi\n6 1 2\ndirect\n0.232668 0.000000 0.000000 Ho\n0.000000 0.607457 0.500000 Ho\n0.392543 0.392543 0.500000 Ho\n0.767332 0.767332 0.000000 Ho\n0.000000 0.232668 0.000000 Ho\n0.607457 0.000000 0.500000 Ho\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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"elements": [
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"formula_full": "Ho6 Mn1 Bi2",
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{
"id": "mp-867592",
"created_at": "2022-09-04T14:47:18.949623Z",
"structure_string": "Li28 V4 O16 F8\n1.0\n5.522737 0.016756 -0.046083\n-0.076770 3.213774 9.906652\n-0.027358 -9.852380 0.062868\nLi V O F\n28 4 16 8\ndirect\n0.180788 0.148445 0.235930 Li\n0.680913 0.648559 0.235947 Li\n0.177368 0.678997 0.748942 Li\n0.677338 0.178954 0.748898 Li\n0.212220 0.667962 0.381362 Li\n0.712261 0.168032 0.381363 Li\n0.300160 0.337353 0.128315 Li\n0.800249 0.837426 0.128425 Li\n0.383262 0.354811 0.454314 Li\n0.883517 0.854841 0.454316 Li\n0.349175 0.821380 0.952082 Li\n0.849082 0.321427 0.952059 Li\n0.490407 0.511006 0.684977 Li\n0.990422 0.011008 0.684989 Li\n0.625108 0.174463 0.050845 Li\n0.125142 0.674618 0.050815 Li\n0.629722 0.670054 0.549122 Li\n0.129927 0.170021 0.549143 Li\n0.693272 0.675875 0.878218 Li\n0.193214 0.175749 0.878170 Li\n0.807985 0.311870 0.615126 Li\n0.307997 0.811935 0.615139 Li\n0.792478 0.372307 0.266029 Li\n0.292621 0.872002 0.265903 Li\n0.848928 0.815822 0.745450 Li\n0.348898 0.315838 0.745502 Li\n0.999080 0.483012 0.807595 Li\n0.499114 0.983036 0.807565 Li\n0.028023 0.003970 0.990483 V\n0.994828 0.499126 0.525238 V\n0.528055 0.504067 0.990516 V\n0.494979 0.999228 0.525175 V\n0.174940 0.878888 0.804741 O\n0.674907 0.378938 0.804779 O\n0.288624 0.135015 0.045602 O\n0.788516 0.635054 0.045623 O\n0.300381 0.609304 0.549587 O\n0.800487 0.109276 0.549569 O\n0.345732 0.613564 0.884039 O\n0.845624 0.113525 0.883996 O\n0.626216 0.381840 0.101851 O\n0.126291 0.881745 0.101753 O\n0.719343 0.370581 0.455605 O\n0.219541 0.870491 0.455562 O\n0.838991 0.617020 0.694842 O\n0.339095 0.116931 0.694795 O\n0.157566 0.372088 0.618823 O\n0.657690 0.872062 0.618746 O\n0.859333 0.628492 0.391515 F\n0.359408 0.128486 0.391465 F\n0.152266 0.366691 0.309788 F\n0.652441 0.866762 0.309900 F\n0.686875 0.870148 0.939453 F\n0.186798 0.370141 0.939405 F\n0.836161 0.129732 0.190294 F\n0.336244 0.630031 0.190316 F\n",
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"F"
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"density": 2.478265774474995,
"density_atomic": 0.1036817692285475,
"volume": 540.1142401086756,
"volume_molar": 5.808292822169433,
"formula_full": "Li28 V4 O16 F8",
"formula_reduced": "Li7V(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -318.79389821,
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"spacegroup": 1
},
{
"id": "mp-759859",
"created_at": "2022-09-04T14:47:20.992241Z",
"structure_string": "Mn1 Ni3 O4\n1.0\n3.025033 -4.286788 0.000000\n3.025033 4.286788 0.000000\n0.000000 0.000000 3.049062\nMn Ni O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.244426 0.755574 0.000000 O\n0.759908 0.759908 0.500000 O\n0.240092 0.240092 0.500000 O\n0.755574 0.244426 0.000000 O\n",
"nsites": 8,
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"density": 6.194925178958791,
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"volume": 79.07849114181673,
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"formula_full": "Mn1 Ni3 O4",
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"spacegroup": 65
},
{
"id": "mp-1213311",
"created_at": "2022-09-04T14:47:22.690956Z",
"structure_string": "Li12 Nb2 O12\n1.0\n-3.013785 -5.220028 -0.213637\n-2.602583 4.982621 0.106818\n0.292604 0.506805 -9.009260\nLi Nb O\n12 2 12\ndirect\n0.857082 0.834522 0.684620 Li\n0.142918 0.165478 0.315380 Li\n0.545766 0.708767 0.129985 Li\n0.477440 0.834522 0.815380 Li\n0.454234 0.291233 0.870015 Li\n0.522560 0.165478 0.184620 Li\n0.877495 0.391857 0.870772 Li\n0.663001 0.708767 0.370015 Li\n0.122505 0.608143 0.129228 Li\n0.336999 0.291233 0.629985 Li\n0.014363 0.391857 0.629228 Li\n0.985637 0.608143 0.370772 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.724908 0.667568 0.888073 O\n0.275092 0.332432 0.111927 O\n0.747327 0.129779 0.041264 O\n0.442660 0.667568 0.611927 O\n0.252673 0.870221 0.958736 O\n0.557340 0.332432 0.388073 O\n0.097884 0.220912 0.805761 O\n0.882452 0.129779 0.458736 O\n0.902116 0.779088 0.194239 O\n0.117548 0.870221 0.541264 O\n0.623027 0.220912 0.694239 O\n0.376973 0.779088 0.305761 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:18.952277Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n2.905304 -9.001039 0.000000\n2.905304 9.001039 0.000000\n0.000000 0.000000 5.810790\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.405859 0.095607 0.749794 Sr\n0.904393 0.594141 0.250206 Sr\n0.095607 0.405859 0.250206 Sr\n0.594141 0.904393 0.749794 Sr\n0.500000 0.000000 0.250753 Mn\n0.000000 0.500000 0.749247 Mn\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.169280 0.330147 0.750438 Se\n0.669853 0.830720 0.249562 Se\n0.330147 0.169280 0.249562 Se\n0.830720 0.669853 0.750438 Se\n0.248953 0.751047 0.500000 O\n0.750017 0.249983 0.000000 O\n0.751047 0.248953 0.500000 O\n0.249983 0.750017 0.000000 O\n",
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"volume": 303.9130867704319,
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"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
"formula_reduced": "Sr4Mn2Cu3(SeO)4",
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{
"id": "mp-1330351",
"created_at": "2022-09-04T14:47:24.061344Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n5.109276 0.000000 0.000000\n-1.682463 5.619655 0.000000\n-0.843457 -3.307767 10.004635\nLi Al Cr O\n8 2 6 16\ndirect\n0.499994 0.749798 0.000213 Li\n0.499696 0.126147 0.748937 Li\n0.500602 0.375295 0.251153 Li\n0.500000 0.000000 0.500000 Li\n0.500006 0.250202 0.999787 Li\n0.499398 0.624705 0.748847 Li\n0.500304 0.873853 0.251063 Li\n0.500000 0.500000 0.500000 Li\n0.000246 0.685487 0.376801 Al\n0.999754 0.314513 0.623199 Al\n0.999884 0.939789 0.872868 Cr\n0.999819 0.562841 0.126406 Cr\n0.999676 0.187945 0.376735 Cr\n0.000181 0.437159 0.873594 Cr\n0.000324 0.812055 0.623265 Cr\n0.000116 0.060211 0.127132 Cr\n0.783044 0.357755 0.443296 O\n0.220252 0.532347 0.313861 O\n0.772893 0.599108 0.938917 O\n0.227365 0.776843 0.809502 O\n0.220147 0.157649 0.563263 O\n0.778096 0.985987 0.684814 O\n0.772635 0.223157 0.190498 O\n0.227107 0.400892 0.061083 O\n0.779853 0.842351 0.436737 O\n0.221904 0.014013 0.315186 O\n0.772821 0.098020 0.939939 O\n0.221535 0.279940 0.802291 O\n0.779748 0.467653 0.686139 O\n0.778465 0.720060 0.197709 O\n0.216956 0.642245 0.556704 O\n0.227179 0.901980 0.060061 O\n",
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],
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"density": 3.916167471838582,
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"volume": 287.2567660254257,
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"formula_full": "Li8 Al2 Cr6 O16",
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"updated_at": "2021-11-28T01:37:58.345000Z",
"spacegroup": 2
}
]
}