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{
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{
"id": "mp-1041352",
"created_at": "2022-09-04T14:40:13.520251Z",
"structure_string": "Zn1 Co4 O8\n1.0\n5.272734 -2.926270 0.000000\n5.272734 2.926270 0.000000\n3.648709 0.000000 4.801219\nZn Co O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.276457 0.756951 0.756951 O\n0.243049 0.243049 0.723543 O\n0.723543 0.243049 0.243049 O\n0.243049 0.723543 0.243049 O\n0.266070 0.266070 0.266070 O\n0.733930 0.733930 0.733930 O\n0.756951 0.276457 0.756951 O\n0.756951 0.756951 0.276457 O\n",
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"spacegroup": 166
},
{
"id": "mp-1208589",
"created_at": "2022-09-04T14:43:15.704691Z",
"structure_string": "Ta4 Mn4 O16\n1.0\n0.047147 -0.000003 -5.032672\n0.000002 -5.762860 -0.000004\n-9.433742 0.000004 0.284676\nTa Mn O\n4 4 16\ndirect\n0.749991 0.332209 0.250007 Ta\n0.750004 0.332211 0.749992 Ta\n0.250010 0.667790 0.249994 Ta\n0.249993 0.667789 0.750010 Ta\n0.750004 0.841025 0.500001 Mn\n0.250009 0.158963 0.000002 Mn\n0.750003 0.841303 0.999997 Mn\n0.249994 0.158719 0.500004 Mn\n0.426862 0.875732 0.385715 O\n0.426846 0.875750 0.885706 O\n0.573136 0.124264 0.114286 O\n0.573151 0.124250 0.614292 O\n0.073150 0.875751 0.114289 O\n0.073138 0.875733 0.614286 O\n0.926848 0.124250 0.385710 O\n0.926863 0.124266 0.885714 O\n0.928711 0.612662 0.360340 O\n0.928714 0.612668 0.860341 O\n0.071286 0.387338 0.139659 O\n0.071288 0.387330 0.639657 O\n0.571289 0.612669 0.139658 O\n0.571289 0.612658 0.639660 O\n0.428710 0.387332 0.360341 O\n0.428709 0.387338 0.860339 O\n",
"nsites": 24,
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],
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"density": 7.28222003068583,
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"volume": 273.52554940327434,
"volume_molar": 6.863372333178551,
"formula_full": "Ta4 Mn4 O16",
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"updated_at": "2021-11-28T01:36:09.179000Z",
"spacegroup": 13
},
{
"id": "mp-637918",
"created_at": "2022-09-04T14:39:09.213152Z",
"structure_string": "Cr6 Ge2 N2\n1.0\n5.330989 0.000000 0.000000\n0.000000 5.330989 0.000000\n0.000000 0.000000 4.010243\nCr Ge N\n6 2 2\ndirect\n0.208418 0.708418 0.922303 Cr\n0.791582 0.291582 0.922303 Cr\n0.500000 0.500000 0.500000 Cr\n0.291582 0.208418 0.077697 Cr\n0.708418 0.791582 0.077697 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.445545 Ge\n0.500000 0.000000 0.554455 Ge\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Ge",
"N"
],
"chemical_system": "Cr-Ge-N",
"density": 7.070437355734573,
"density_atomic": 0.08774325428258546,
"volume": 113.9688752344887,
"volume_molar": 6.863366089209691,
"formula_full": "Cr6 Ge2 N2",
"formula_reduced": "Cr3GeN",
"formula_anonymous": "ABC3",
"energy": -87.00403593000001,
"energy_per_atom": -8.700403593,
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"energy_uncorrected": -86.28203593,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.923000Z",
"spacegroup": 113
},
{
"id": "mp-779335",
"created_at": "2022-09-04T14:48:16.748758Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n9.091931 0.000000 0.000000\n-4.483795 7.983224 0.000000\n0.000455 -0.324558 10.363207\nLi Mn B O\n6 12 12 36\ndirect\n0.098973 0.045657 0.670458 Li\n0.769345 0.367919 0.675415 Li\n0.762886 0.396363 0.163064 Li\n0.433048 0.703376 0.669208 Li\n0.419531 0.716476 0.169981 Li\n0.902465 0.976064 0.348411 Li\n0.423865 0.053299 0.137353 Mn\n0.448362 0.373886 0.619551 Mn\n0.772671 0.044338 0.627042 Mn\n0.895324 0.307816 0.391411 Mn\n0.250808 0.316321 0.872732 Mn\n0.900568 0.611695 0.884973 Mn\n0.088149 0.346289 0.123110 Mn\n0.785801 0.737139 0.131378 Mn\n0.099384 0.718289 0.630875 Mn\n0.551399 0.607563 0.378791 Mn\n0.235977 0.934587 0.383334 Mn\n0.554686 0.948126 0.882989 Mn\n0.449857 0.046165 0.621598 B\n0.762494 0.055850 0.132015 B\n0.449925 0.399603 0.128615 B\n0.887017 0.259421 0.873937 B\n0.776664 0.714457 0.620661 B\n0.112258 0.393699 0.636289 B\n0.215250 0.269083 0.369690 B\n0.889519 0.635285 0.367857 B\n0.105270 0.700796 0.142855 B\n0.224078 0.952814 0.876251 B\n0.564924 0.609584 0.877525 B\n0.567336 0.958156 0.365974 B\n0.185746 0.070886 0.843942 O\n0.142927 0.101211 0.380751 O\n0.362317 0.985308 0.957305 O\n0.480337 0.047489 0.329188 O\n0.372382 0.377931 0.425190 O\n0.544144 0.215083 0.621790 O\n0.730160 0.050028 0.415051 O\n0.522889 0.302516 0.136633 O\n0.803112 0.094860 0.832998 O\n0.489782 0.441975 0.828240 O\n0.842529 0.231116 0.152079 O\n0.830815 0.368480 0.853824 O\n0.945674 0.302507 0.591213 O\n0.811083 0.468633 0.346077 O\n0.713695 0.665415 0.951412 O\n0.047910 0.320284 0.936546 O\n0.187787 0.300841 0.686201 O\n0.835444 0.612308 0.671174 O\n0.126849 0.339678 0.307553 O\n0.815016 0.731548 0.323552 O\n0.938155 0.637518 0.095927 O\n0.296104 0.344279 0.062766 O\n0.201273 0.561713 0.631558 O\n0.041423 0.722062 0.434563 O\n0.181444 0.607290 0.135424 O\n0.137422 0.789543 0.825929 O\n0.187302 0.868123 0.195816 O\n0.522217 0.562441 0.185000 O\n0.494808 0.704512 0.850699 O\n0.607387 0.631109 0.569539 O\n0.281384 0.964493 0.571646 O\n0.486695 0.788854 0.351879 O\n0.510362 0.945213 0.669549 O\n0.593974 0.968343 0.094429 O\n0.871803 0.883546 0.617436 O\n0.852064 0.974639 0.153641 O\n",
"nsites": 66,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1052393886435263,
"density_atomic": 0.08774357316039073,
"volume": 752.1918429211379,
"volume_molar": 6.8633411463559115,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.45445312,
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"updated_at": "2021-11-28T01:38:39.100000Z",
"spacegroup": 1
},
{
"id": "mp-768591",
"created_at": "2022-09-04T14:46:00.144821Z",
"structure_string": "Li4 Nb3 Fe5 O16\n1.0\n3.052361 5.308859 0.000000\n-3.052361 5.308859 0.000000\n0.000000 0.083431 9.846212\nLi Nb Fe O\n4 3 5 16\ndirect\n0.671478 0.671478 0.900004 Li\n0.005261 0.005261 0.001796 Li\n0.012463 0.012463 0.491766 Li\n0.336061 0.336061 0.382783 Li\n0.827249 0.827249 0.217804 Nb\n0.663536 0.168667 0.715418 Nb\n0.168667 0.663536 0.715418 Nb\n0.824165 0.340452 0.213143 Fe\n0.654761 0.654761 0.486626 Fe\n0.340452 0.824165 0.213143 Fe\n0.170738 0.170738 0.718903 Fe\n0.323238 0.323238 0.002741 Fe\n0.830049 0.313113 0.604675 O\n0.515625 0.515625 0.327110 O\n0.670780 0.670780 0.101233 O\n0.997274 0.997274 0.308428 O\n0.989769 0.989769 0.819591 O\n0.313113 0.830049 0.604675 O\n0.966694 0.521272 0.332380 O\n0.521272 0.966694 0.332380 O\n0.160849 0.160849 0.100186 O\n0.839118 0.839118 0.604934 O\n0.490787 0.047722 0.844860 O\n0.047722 0.490787 0.844860 O\n0.346252 0.346252 0.598810 O\n0.669913 0.156447 0.097433 O\n0.486581 0.486581 0.830716 O\n0.156447 0.669913 0.097433 O\n",
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"elements": [
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],
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"density": 4.37995255813318,
"density_atomic": 0.08774487638018581,
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"formula_full": "Li4 Nb3 Fe5 O16",
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"energy": -223.16131094,
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"updated_at": "2021-11-28T01:37:14.628000Z",
"spacegroup": 8
},
{
"id": "mp-1198497",
"created_at": "2022-09-04T14:43:03.371184Z",
"structure_string": "Na8 H64 C16 S16 N8 O40\n1.0\n4.745990 12.324571 0.000000\n-4.745990 12.324571 0.000000\n0.000000 4.993443 14.807781\nNa H C S N O\n8 64 16 16 8 40\ndirect\n0.656261 0.638800 0.619505 Na\n0.361200 0.343739 0.880495 Na\n0.343739 0.361200 0.380495 Na\n0.638800 0.656261 0.119505 Na\n0.638762 0.361238 0.750000 Na\n0.361238 0.638762 0.250000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.573643 0.548711 0.540203 H\n0.451289 0.426357 0.959797 H\n0.426357 0.451289 0.459797 H\n0.548711 0.573643 0.040203 H\n0.431059 0.647138 0.608482 H\n0.352862 0.568941 0.891518 H\n0.568941 0.352862 0.391518 H\n0.647138 0.431059 0.108482 H\n0.792926 0.778925 0.512611 H\n0.221075 0.207074 0.987389 H\n0.207074 0.221075 0.487389 H\n0.778925 0.792926 0.012611 H\n0.752323 0.773133 0.617509 H\n0.226867 0.247677 0.882491 H\n0.247677 0.226867 0.382491 H\n0.773133 0.752323 0.117509 H\n0.106322 0.000799 0.760675 H\n0.999201 0.893678 0.739325 H\n0.893678 0.999201 0.239325 H\n0.000799 0.106322 0.260675 H\n0.238809 0.009934 0.753631 H\n0.990066 0.761191 0.746369 H\n0.761191 0.990066 0.246369 H\n0.009934 0.238809 0.253631 H\n0.306552 0.827782 0.763241 H\n0.172218 0.693448 0.736759 H\n0.693448 0.172218 0.236759 H\n0.827782 0.306552 0.263241 H\n0.007004 0.089826 0.491786 H\n0.910174 0.992996 0.008214 H\n0.992996 0.910174 0.508214 H\n0.089826 0.007004 0.991786 H\n0.996890 0.233511 0.424525 H\n0.766489 0.003110 0.075475 H\n0.003110 0.766489 0.575475 H\n0.233511 0.996890 0.924525 H\n0.824196 0.285353 0.476633 H\n0.714647 0.175804 0.023367 H\n0.175804 0.714647 0.523367 H\n0.285353 0.824196 0.976633 H\n0.543655 0.848922 0.916409 H\n0.151078 0.456345 0.583591 H\n0.456345 0.151078 0.083591 H\n0.848922 0.543655 0.416409 H\n0.506068 0.960305 0.807384 H\n0.039695 0.493932 0.692616 H\n0.493932 0.039695 0.192616 H\n0.960305 0.506068 0.307384 H\n0.618759 0.928002 0.875825 H\n0.071998 0.381241 0.624175 H\n0.381241 0.071998 0.124175 H\n0.928002 0.618759 0.375825 H\n0.901519 0.385579 0.901796 H\n0.614421 0.098482 0.598204 H\n0.098481 0.614421 0.098204 H\n0.385579 0.901519 0.401796 H\n0.929852 0.326438 0.799794 H\n0.673562 0.070148 0.700206 H\n0.070148 0.673562 0.200206 H\n0.326438 0.929852 0.299794 H\n0.830294 0.310351 0.902128 H\n0.689649 0.169706 0.597872 H\n0.169706 0.689649 0.097872 H\n0.310351 0.830294 0.402128 H\n0.222135 0.948507 0.736741 C\n0.051493 0.777865 0.763259 C\n0.777865 0.051493 0.263259 C\n0.948507 0.222135 0.236741 C\n0.943840 0.209653 0.483131 C\n0.790347 0.056160 0.016869 C\n0.056160 0.790347 0.516869 C\n0.209653 0.943840 0.983131 C\n0.588296 0.880590 0.856564 C\n0.119410 0.411704 0.643436 C\n0.411704 0.119410 0.143436 C\n0.880590 0.588296 0.356564 C\n0.854155 0.375654 0.861995 C\n0.624346 0.145845 0.638005 C\n0.145845 0.624346 0.138005 C\n0.375654 0.854155 0.361995 C\n0.249214 0.959056 0.617400 S\n0.040944 0.750786 0.882600 S\n0.750786 0.040944 0.382600 S\n0.959056 0.249214 0.117400 S\n0.953869 0.243305 0.580915 S\n0.756695 0.046131 0.919085 S\n0.046131 0.756695 0.419085 S\n0.243305 0.953869 0.080915 S\n0.757112 0.715315 0.805461 S\n0.284685 0.242888 0.694539 S\n0.242888 0.284685 0.194539 S\n0.715315 0.757112 0.305461 S\n0.677326 0.560627 0.831869 S\n0.439373 0.322674 0.668131 S\n0.322674 0.439373 0.168131 S\n0.560627 0.677326 0.331869 S\n0.131728 0.137012 0.580192 N\n0.862988 0.868272 0.919808 N\n0.868272 0.862988 0.419808 N\n0.137012 0.131728 0.080192 N\n0.710733 0.654601 0.767465 N\n0.345399 0.289267 0.732535 N\n0.289267 0.345399 0.232535 N\n0.654601 0.710733 0.267465 N\n0.541470 0.557649 0.605295 O\n0.442351 0.458530 0.894705 O\n0.458530 0.442351 0.394705 O\n0.557649 0.541470 0.105295 O\n0.729449 0.774289 0.562557 O\n0.225711 0.270551 0.937443 O\n0.270551 0.225711 0.437443 O\n0.774289 0.729449 0.062557 O\n0.401489 0.896529 0.586241 O\n0.103471 0.598511 0.913759 O\n0.598511 0.103471 0.413759 O\n0.896529 0.401489 0.086241 O\n0.225864 0.877811 0.594875 O\n0.122189 0.774136 0.905125 O\n0.774136 0.122189 0.405125 O\n0.877811 0.225864 0.094875 O\n0.880458 0.399349 0.566829 O\n0.600651 0.119542 0.933171 O\n0.119542 0.600651 0.433171 O\n0.399349 0.880458 0.066829 O\n0.888028 0.205878 0.659520 O\n0.794122 0.111972 0.840480 O\n0.111972 0.794122 0.340480 O\n0.205878 0.888028 0.159520 O\n0.811705 0.762018 0.724475 O\n0.237982 0.188295 0.775525 O\n0.188295 0.237982 0.275525 O\n0.762018 0.811705 0.224475 O\n0.861152 0.606660 0.874228 O\n0.393340 0.138848 0.625772 O\n0.138848 0.393340 0.125772 O\n0.606660 0.861152 0.374228 O\n0.623674 0.543256 0.772959 O\n0.456744 0.376326 0.727041 O\n0.376326 0.456744 0.227041 O\n0.543256 0.623674 0.272959 O\n0.577017 0.626245 0.915093 O\n0.373755 0.422983 0.584907 O\n0.422983 0.373755 0.084907 O\n0.626245 0.577017 0.415093 O\n",
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"elements": [
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],
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"formula_full": "Na8 H64 C16 S16 N8 O40",
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"energy": -842.6450191,
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"updated_at": "2021-11-28T01:35:56.283000Z",
"spacegroup": 15
},
{
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