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{
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{
"id": "mp-761797",
"created_at": "2022-09-04T14:42:17.005302Z",
"structure_string": "Li6 Mn15 O32\n1.0\n0.015761 -4.193810 -4.263536\n-4.110195 -0.026485 -4.221328\n12.357385 12.394541 -8.384043\nLi Mn O\n6 15 32\ndirect\n0.848649 0.829349 0.032659 Li\n0.902488 0.917331 0.217424 Li\n0.588072 0.591017 0.275885 Li\n0.659669 0.651633 0.469021 Li\n0.090305 0.097786 0.780594 Li\n0.162141 0.156269 0.974536 Li\n0.501679 0.506093 0.004312 Mn\n0.874252 0.373770 0.124971 Mn\n0.375478 0.372874 0.125216 Mn\n0.126402 0.620801 0.375314 Mn\n0.248042 0.242012 0.245752 Mn\n0.374755 0.872978 0.624786 Mn\n0.873763 0.873575 0.624680 Mn\n0.125596 0.125010 0.374414 Mn\n0.622792 0.126042 0.375512 Mn\n0.744956 0.746870 0.748534 Mn\n0.004207 0.000727 0.501297 Mn\n0.874250 0.373399 0.624863 Mn\n0.624100 0.623795 0.875574 Mn\n0.126926 0.623026 0.874692 Mn\n0.624036 0.127053 0.874530 Mn\n0.696545 0.632304 0.057743 O\n0.226891 0.634914 0.057587 O\n0.407370 0.971340 0.313794 O\n0.676168 0.216377 0.066683 O\n0.571567 0.525128 0.175510 O\n0.959988 0.933050 0.322404 O\n0.177936 0.222640 0.074732 O\n0.073619 0.530894 0.183556 O\n0.523018 0.111279 0.192553 O\n0.833034 0.833666 0.435385 O\n0.054423 0.114230 0.192378 O\n0.275784 0.824322 0.433731 O\n0.971776 0.429256 0.318132 O\n0.416478 0.421150 0.318337 O\n0.287693 0.312131 0.426910 O\n0.172449 0.731418 0.566823 O\n0.673525 0.675164 0.569874 O\n0.843342 0.275704 0.435420 O\n0.584014 0.579596 0.684603 O\n0.012039 0.576533 0.683336 O\n0.736419 0.170989 0.565942 O\n0.914793 0.916643 0.813834 O\n0.164842 0.167409 0.564925 O\n0.473758 0.923897 0.816377 O\n0.898174 0.471941 0.812797 O\n0.075693 0.070758 0.679520 O\n0.798146 0.810580 0.926647 O\n0.452695 0.442070 0.824203 O\n0.576030 0.015788 0.682321 O\n0.349942 0.778937 0.937972 O\n0.334963 0.325456 0.932444 O\n0.776730 0.319608 0.931333 O\n",
"nsites": 53,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9448798032788437,
"density_atomic": 0.09139168507486106,
"volume": 579.9214661222896,
"volume_molar": 6.589374903271698,
"formula_full": "Li6 Mn15 O32",
"formula_reduced": "Li6Mn15O32",
"formula_anonymous": "A6B15C32",
"energy": -409.85576082,
"energy_per_atom": -7.733127562641509,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.617000Z",
"spacegroup": 2
},
{
"id": "mp-675164",
"created_at": "2022-09-04T14:42:15.099687Z",
"structure_string": "La12 Cu10 O31\n1.0\n5.819174 3.336329 0.000000\n-5.819174 3.336329 0.000000\n0.000000 0.041868 20.684097\nLa Cu O\n12 10 31\ndirect\n0.999706 0.999698 0.128965 La\n0.986112 0.000006 0.386336 La\n0.999994 0.013888 0.613664 La\n0.000302 0.000294 0.871035 La\n0.665925 0.333069 0.129709 La\n0.665121 0.328998 0.617450 La\n0.671002 0.334879 0.382550 La\n0.666931 0.334075 0.870291 La\n0.333114 0.667172 0.870989 La\n0.333154 0.649831 0.382512 La\n0.350169 0.666846 0.617488 La\n0.332828 0.666886 0.129011 La\n0.159342 0.329975 0.255626 Cu\n0.170543 0.334673 0.744092 Cu\n0.166384 0.332984 0.000013 Cu\n0.665327 0.829457 0.255908 Cu\n0.667016 0.833616 0.999987 Cu\n0.670025 0.840658 0.744374 Cu\n0.161182 0.838818 0.500000 Cu\n0.166380 0.833620 0.000000 Cu\n0.170660 0.839906 0.256424 Cu\n0.160094 0.829340 0.743576 Cu\n0.007490 0.992510 0.500000 O\n0.000945 0.999055 0.000000 O\n0.667144 0.000241 0.327670 O\n0.648405 0.006125 0.574207 O\n0.668932 0.001982 0.076131 O\n0.995037 0.332415 0.180043 O\n0.997635 0.998792 0.254215 O\n0.001208 0.002365 0.745785 O\n0.325445 0.323642 0.327176 O\n0.338613 0.337313 0.819667 O\n0.357158 0.342806 0.577866 O\n0.334479 0.334522 0.076159 O\n0.004658 0.676090 0.328367 O\n0.993875 0.351595 0.425793 O\n0.998018 0.331068 0.923869 O\n0.999759 0.332856 0.672330 O\n0.662687 0.661387 0.180333 O\n0.676358 0.674555 0.672824 O\n0.657194 0.642842 0.422134 O\n0.665478 0.665521 0.923841 O\n0.332201 0.667799 0.000000 O\n0.330658 0.665960 0.256038 O\n0.334040 0.669342 0.743962 O\n0.667585 0.004963 0.819957 O\n0.013361 0.660454 0.568229 O\n0.995791 0.662321 0.819764 O\n0.999648 0.667248 0.076651 O\n0.337679 0.004209 0.180236 O\n0.323910 0.995342 0.671633 O\n0.339546 0.986639 0.431771 O\n0.332752 0.000352 0.923349 O\n",
"nsites": 53,
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"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 5.785590446912043,
"density_atomic": 0.06599014679039569,
"volume": 803.1502061715933,
"volume_molar": 9.125818099978028,
"formula_full": "La12 Cu10 O31",
"formula_reduced": "La12Cu10O31",
"formula_anonymous": "A10B12C31",
"energy": -388.44703864,
"energy_per_atom": -7.329189408301887,
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"updated_at": "2021-11-28T01:35:43.735000Z",
"spacegroup": 5
},
{
"id": "mp-1208389",
"created_at": "2022-09-04T14:43:20.135910Z",
"structure_string": "U2 Ni1 As2 H24 O24\n1.0\n0.046979 -7.112068 -0.876238\n-7.142614 0.042788 -1.018898\n0.085027 0.339896 -11.298826\nU Ni As H O\n2 1 2 24 24\ndirect\n0.228224 0.722688 0.581637 U\n0.771776 0.277312 0.418363 U\n0.000000 0.000000 0.000000 Ni\n0.740322 0.756693 0.499026 As\n0.259678 0.243307 0.500974 As\n0.717990 0.819477 0.926730 H\n0.282010 0.180523 0.073270 H\n0.348359 0.911691 0.901469 H\n0.651641 0.088309 0.098531 H\n0.828478 0.050596 0.804220 H\n0.171522 0.949404 0.195780 H\n0.901096 0.246322 0.820478 H\n0.098904 0.753678 0.179522 H\n0.564461 0.909645 0.729482 H\n0.435539 0.090355 0.270518 H\n0.828003 0.541121 0.730548 H\n0.171997 0.458879 0.269452 H\n0.625650 0.650283 0.257221 H\n0.374350 0.349717 0.742779 H\n0.730833 0.724278 0.058741 H\n0.269167 0.275722 0.941259 H\n0.469808 0.906629 0.205621 H\n0.530192 0.093371 0.794379 H\n0.197701 0.780301 0.870697 H\n0.802299 0.219699 0.129303 H\n0.548221 0.381418 0.816637 H\n0.451779 0.618582 0.183363 H\n0.823037 0.536113 0.870484 H\n0.176963 0.463887 0.129516 H\n0.910518 0.683153 0.592546 O\n0.089482 0.316847 0.407454 O\n0.576962 0.960940 0.805074 O\n0.423038 0.039060 0.194926 O\n0.432845 0.304871 0.817608 O\n0.567155 0.695129 0.182392 O\n0.195427 0.683032 0.746400 O\n0.804574 0.316968 0.253600 O\n0.796846 0.967221 0.415816 O\n0.203154 0.032779 0.584184 O\n0.787144 0.464227 0.808332 O\n0.212856 0.535773 0.191668 O\n0.741521 0.252565 0.581195 O\n0.258479 0.747435 0.418805 O\n0.540593 0.772502 0.594425 O\n0.459407 0.227498 0.405575 O\n0.061377 0.887703 0.171057 O\n0.938623 0.112297 0.828943 O\n0.809774 0.766054 0.981674 O\n0.190226 0.233946 0.018326 O\n0.717131 0.595110 0.402193 O\n0.282869 0.404890 0.597807 O\n0.227736 0.852576 0.935880 O\n0.772264 0.147424 0.064120 O\n",
"nsites": 53,
"nelements": 5,
"elements": [
"U",
"Ni",
"As",
"H",
"O"
],
"chemical_system": "As-H-Ni-O-U",
"density": 3.146467547948737,
"density_atomic": 0.09190116879652628,
"volume": 576.7064847384544,
"volume_molar": 6.552844581697669,
"formula_full": "U2 Ni1 As2 H24 O24",
"formula_reduced": "U2NiAs2(HO)24",
"formula_anonymous": "AB2C2D24E24",
"energy": -326.79808011,
"energy_per_atom": -6.1660015115094335,
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"updated_at": "2021-11-28T01:36:09.622000Z",
"spacegroup": 2
},
{
"id": "mp-1194939",
"created_at": "2022-09-04T14:43:19.476479Z",
"structure_string": "Na12 Mn3 S6 O24 F8\n1.0\n9.338364 -0.005250 -2.531862\n-4.333350 7.754014 -3.916690\n-0.006256 -0.004820 9.796595\nNa Mn S O F\n12 3 6 24 8\ndirect\n0.695685 0.050307 0.204163 Na\n0.304315 0.949693 0.795837 Na\n0.154599 0.144780 0.440800 Na\n0.845401 0.855220 0.559200 Na\n0.111855 0.679395 0.984901 Na\n0.888145 0.320605 0.015099 Na\n0.660431 0.425205 0.214520 Na\n0.339569 0.574795 0.785480 Na\n0.671737 0.500107 0.633760 Na\n0.328263 0.499893 0.366240 Na\n0.781120 0.716780 0.082556 Na\n0.218880 0.283220 0.917444 Na\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.090345 0.762310 0.356873 S\n0.909655 0.237690 0.643127 S\n0.535736 0.334577 0.816450 S\n0.464264 0.665423 0.183550 S\n0.394635 0.126776 0.227577 S\n0.605365 0.873224 0.772423 S\n0.674209 0.389516 0.972556 O\n0.325791 0.610484 0.027444 O\n0.569169 0.257052 0.670354 O\n0.430831 0.742948 0.329646 O\n0.947929 0.790544 0.358200 O\n0.052071 0.209456 0.641800 O\n0.419482 0.290444 0.362350 O\n0.580518 0.709556 0.637650 O\n0.532387 0.491532 0.827773 O\n0.467613 0.508468 0.172227 O\n0.377643 0.211179 0.789432 O\n0.622357 0.788821 0.210567 O\n0.234398 0.930476 0.421138 O\n0.765602 0.069524 0.578862 O\n0.450730 0.152364 0.107932 O\n0.549270 0.847636 0.892068 O\n0.047304 0.631989 0.184538 O\n0.952696 0.368011 0.815462 O\n0.136929 0.703686 0.473937 O\n0.863071 0.296314 0.526063 O\n0.487915 0.057239 0.300690 O\n0.512085 0.942761 0.699310 O\n0.215214 0.994734 0.133922 O\n0.784786 0.005266 0.866078 O\n0.834210 0.571036 0.505184 F\n0.165790 0.428964 0.494816 F\n0.937846 0.017221 0.174589 F\n0.062154 0.982779 0.825411 F\n0.863759 0.343406 0.265198 F\n0.136241 0.656594 0.734802 F\n0.895836 0.755536 0.902559 F\n0.104164 0.244464 0.097441 F\n",
"nsites": 53,
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"elements": [
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"Mn",
"S",
"O",
"F"
],
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"density": 2.738819291179659,
"density_atomic": 0.07477484248047836,
"volume": 708.7945389364991,
"volume_molar": 8.053699025273392,
"formula_full": "Na12 Mn3 S6 O24 F8",
"formula_reduced": "Na12Mn3S6(O3F)8",
"formula_anonymous": "A3B6C8D12E24",
"energy": -327.34329682,
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"updated_at": "2021-11-28T01:36:12.879000Z",
"spacegroup": 2
},
{
"id": "mp-1196322",
"created_at": "2022-09-04T14:43:08.516713Z",
"structure_string": "Ca1 Cu10 Te4 As4 O34\n1.0\n-8.984963 0.000000 0.000000\n-0.498477 -9.008653 0.000000\n2.221121 3.504043 9.429298\nCa Cu Te As O\n1 10 4 4 34\ndirect\n0.000000 0.500000 0.500000 Ca\n0.984457 0.166618 0.748303 Cu\n0.015543 0.833382 0.251697 Cu\n0.508722 0.698124 0.828253 Cu\n0.491278 0.301876 0.171747 Cu\n0.613145 0.604013 0.500013 Cu\n0.386855 0.395987 0.499987 Cu\n0.628745 0.311177 0.834614 Cu\n0.371255 0.688823 0.165386 Cu\n0.376493 0.051510 0.747834 Cu\n0.623507 0.948490 0.252166 Cu\n0.856221 0.545746 0.841209 Te\n0.143779 0.454254 0.158791 Te\n0.168447 0.871909 0.836976 Te\n0.831553 0.128091 0.163024 Te\n0.723111 0.924081 0.761565 As\n0.276889 0.075919 0.238435 As\n0.274766 0.430375 0.785797 As\n0.725234 0.569625 0.214203 As\n0.176467 0.066511 0.793770 O\n0.823533 0.933489 0.206230 O\n0.907553 0.998400 0.817050 O\n0.092447 0.001600 0.182950 O\n0.704817 0.809898 0.863410 O\n0.295183 0.190102 0.136590 O\n0.387010 0.877410 0.825380 O\n0.612990 0.122590 0.174620 O\n0.835307 0.321244 0.828995 O\n0.164693 0.678756 0.171005 O\n0.607231 0.089445 0.810825 O\n0.392769 0.910555 0.189175 O\n0.638819 0.525939 0.851152 O\n0.361181 0.474061 0.148848 O\n0.471870 0.593881 0.602534 O\n0.528130 0.406119 0.397466 O\n0.342387 0.622304 0.886655 O\n0.657613 0.377696 0.113345 O\n0.111916 0.398356 0.834619 O\n0.888084 0.601644 0.165381 O\n0.234265 0.404211 0.608230 O\n0.765735 0.595789 0.391770 O\n0.095745 0.732878 0.659431 O\n0.904255 0.267122 0.340569 O\n0.657161 0.824263 0.585665 O\n0.342839 0.175737 0.414335 O\n0.411479 0.294899 0.817477 O\n0.588521 0.705101 0.182523 O\n0.320899 0.967080 0.555560 O\n0.679101 0.032920 0.444440 O\n0.930226 0.102928 0.554451 O\n0.069774 0.897072 0.445549 O\n0.834138 0.514679 0.652179 O\n0.165862 0.485321 0.347821 O\n",
"nsites": 53,
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"elements": [
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],
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"density": 4.415754238589786,
"density_atomic": 0.06944170195584135,
"volume": 763.2301413594847,
"volume_molar": 8.672225176493425,
"formula_full": "Ca1 Cu10 Te4 As4 O34",
"formula_reduced": "CaCu10Te4(As2O17)2",
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"energy": -304.66139998,
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"updated_at": "2021-11-28T01:36:07.242000Z",
"spacegroup": 2
},
{
"id": "mp-1221055",
"created_at": "2022-09-04T14:39:09.595008Z",
"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
"nsites": 53,
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"elements": [
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"V",
"Si",
"B",
"H",
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"energy": -360.79421525,
"energy_per_atom": -6.807438023584905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.19821525,
"band_gap": 1.0326,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.116000Z",
"spacegroup": 10
}
]
}