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{
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{
"id": "mp-1208045",
"created_at": "2022-09-04T14:47:00.022705Z",
"structure_string": "Tl4 Fe4 S8 O32\n1.0\n-7.762878 4.481864 -0.000385\n5.175465 8.964097 -0.000024\n-0.000478 0.000302 -8.353200\nTl Fe S O\n4 4 8 32\ndirect\n0.999876 0.499697 0.499903 Tl\n0.500031 0.749709 0.499954 Tl\n0.000054 0.999477 0.499873 Tl\n0.500042 0.249661 0.499896 Tl\n0.999991 0.500168 0.999978 Fe\n0.500008 0.249777 0.999928 Fe\n0.500119 0.749732 0.000177 Fe\n0.999975 0.000322 0.999845 Fe\n0.166549 0.250087 0.793560 S\n0.666599 0.500010 0.793548 S\n0.166587 0.750009 0.793664 S\n0.666519 0.999997 0.793602 S\n0.333371 0.499971 0.206522 S\n0.833537 0.750038 0.206396 S\n0.333409 0.000038 0.206395 S\n0.833443 0.250071 0.206379 S\n0.166882 0.249942 0.618451 O\n0.666776 0.499978 0.618424 O\n0.166941 0.749783 0.618535 O\n0.666644 0.999870 0.618479 O\n0.333204 0.499841 0.381649 O\n0.833225 0.749832 0.381519 O\n0.333220 0.999978 0.381531 O\n0.833021 0.249833 0.381494 O\n0.094817 0.129529 0.853448 O\n0.594743 0.379652 0.853531 O\n0.094799 0.629493 0.853593 O\n0.594758 0.879660 0.853738 O\n0.081521 0.363982 0.853223 O\n0.581927 0.614143 0.853370 O\n0.081552 0.863965 0.853192 O\n0.581826 0.114154 0.853324 O\n0.405128 0.379592 0.146456 O\n0.905160 0.629485 0.146423 O\n0.405209 0.879660 0.146390 O\n0.905136 0.129524 0.146409 O\n0.322719 0.256619 0.853923 O\n0.822867 0.506586 0.853650 O\n0.322746 0.756507 0.854068 O\n0.822811 0.006703 0.853643 O\n0.418191 0.614094 0.146830 O\n0.918499 0.863965 0.146751 O\n0.418187 0.114150 0.146671 O\n0.918533 0.363996 0.146879 O\n0.177104 0.506694 0.146428 O\n0.677292 0.756576 0.146146 O\n0.177160 0.006748 0.146245 O\n0.677290 0.256703 0.145971 O\n",
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"elements": [
"Tl",
"Fe",
"S",
"O"
],
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"density_atomic": 0.06193274293260518,
"volume": 775.034298936724,
"volume_molar": 9.723678420885147,
"formula_full": "Tl4 Fe4 S8 O32",
"formula_reduced": "TlFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -320.79939772,
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"total_magnetization": 3.3e-06,
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"updated_at": "2021-11-28T01:37:50.807000Z",
"spacegroup": 150
},
{
"id": "mp-1203879",
"created_at": "2022-09-04T14:47:00.026019Z",
"structure_string": "Cs8 Te4 H24 O40\n1.0\n7.363189 0.000000 0.000000\n0.000000 12.194622 0.000000\n0.000000 4.647305 11.756420\nCs Te H O\n8 4 24 40\ndirect\n0.037446 0.389991 0.868200 Cs\n0.537446 0.110009 0.131800 Cs\n0.962554 0.610009 0.131800 Cs\n0.462554 0.889991 0.868200 Cs\n0.490326 0.358437 0.364129 Cs\n0.990326 0.141563 0.635871 Cs\n0.509674 0.641563 0.635871 Cs\n0.009674 0.858437 0.364129 Cs\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.517904 0.373299 0.876247 H\n0.017904 0.126701 0.123753 H\n0.482096 0.626701 0.123753 H\n0.982096 0.873299 0.876247 H\n0.780793 0.159898 0.871707 H\n0.280793 0.340102 0.128293 H\n0.219207 0.840102 0.128293 H\n0.719207 0.659898 0.871707 H\n0.767749 0.371110 0.099074 H\n0.267749 0.128890 0.900926 H\n0.232251 0.628890 0.900926 H\n0.732251 0.871110 0.099074 H\n0.460504 0.114049 0.631567 H\n0.960504 0.385951 0.368433 H\n0.539496 0.885951 0.368433 H\n0.039496 0.614049 0.631567 H\n0.285435 0.383049 0.593239 H\n0.785435 0.116951 0.406761 H\n0.714565 0.616951 0.406761 H\n0.214565 0.883049 0.593239 H\n0.249695 0.114800 0.362711 H\n0.749695 0.385200 0.637289 H\n0.750305 0.885200 0.637289 H\n0.250305 0.614800 0.362711 H\n0.833187 0.273537 0.223221 O\n0.333187 0.226463 0.776779 O\n0.166813 0.726463 0.776779 O\n0.666813 0.773537 0.223221 O\n0.017114 0.150014 0.333951 O\n0.517114 0.349986 0.666049 O\n0.982886 0.849986 0.666049 O\n0.482886 0.650014 0.333951 O\n0.066723 0.332260 0.280746 O\n0.566723 0.167740 0.719254 O\n0.933277 0.667740 0.719254 O\n0.433277 0.832260 0.280746 O\n0.087444 0.249745 0.158864 O\n0.587444 0.250255 0.841136 O\n0.912556 0.750255 0.841136 O\n0.412556 0.749745 0.158864 O\n0.438997 0.438081 0.881770 O\n0.938997 0.061919 0.118230 O\n0.561003 0.561919 0.118230 O\n0.061003 0.938081 0.881770 O\n0.415399 0.356854 0.121092 O\n0.915399 0.143146 0.878908 O\n0.584601 0.643146 0.878908 O\n0.084601 0.856854 0.121092 O\n0.743323 0.432203 0.020294 O\n0.243323 0.067797 0.979706 O\n0.256677 0.567797 0.979706 O\n0.756677 0.932203 0.020294 O\n0.376612 0.080774 0.587184 O\n0.876612 0.419226 0.412816 O\n0.623388 0.919226 0.412816 O\n0.123388 0.580774 0.587184 O\n0.703167 0.110819 0.471747 O\n0.203167 0.389181 0.528253 O\n0.296833 0.889181 0.528253 O\n0.796833 0.610819 0.471747 O\n0.384960 0.104161 0.359518 O\n0.884960 0.395839 0.640482 O\n0.615040 0.895839 0.640482 O\n0.115040 0.604161 0.359518 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Te",
"H",
"O"
],
"chemical_system": "Cs-H-O-Te",
"density": 3.5201644903146443,
"density_atomic": 0.07199531036625746,
"volume": 1055.6243123804832,
"volume_molar": 8.364629208991422,
"formula_full": "Cs8 Te4 H24 O40",
"formula_reduced": "Cs2Te(H3O5)2",
"formula_anonymous": "AB2C6D10",
"energy": -378.37328463,
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"updated_at": "2021-11-28T01:37:46.445000Z",
"spacegroup": 14
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
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"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
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"energy": -1133.02893397,
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"spacegroup": 1
},
{
"id": "mp-1214163",
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"structure_string": "C8 N16\n1.0\n-7.886076 0.000000 0.000000\n0.000000 0.000000 -8.376942\n0.000000 -9.655360 0.000000\nC N\n8 16\ndirect\n0.908542 0.863929 0.780392 C\n0.091458 0.136071 0.219608 C\n0.591458 0.363929 0.219608 C\n0.091458 0.636071 0.280392 C\n0.408542 0.636071 0.780392 C\n0.908542 0.363929 0.719608 C\n0.408542 0.136071 0.719608 C\n0.591458 0.863929 0.280392 C\n0.984006 0.866714 0.668048 N\n0.015994 0.133286 0.331952 N\n0.515994 0.366714 0.331952 N\n0.015994 0.633286 0.168048 N\n0.484006 0.633286 0.668048 N\n0.984006 0.366714 0.831952 N\n0.484006 0.133286 0.831952 N\n0.515994 0.866714 0.168048 N\n0.833484 0.861323 0.892748 N\n0.166516 0.138677 0.107252 N\n0.666516 0.361323 0.107252 N\n0.166516 0.638677 0.392748 N\n0.333484 0.638677 0.892748 N\n0.833484 0.361323 0.607252 N\n0.333484 0.138677 0.607252 N\n0.666516 0.861323 0.392748 N\n",
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{
"id": "mp-1215106",
"created_at": "2022-09-04T14:47:00.033475Z",
"structure_string": "Ce4 Ge12 Pt20\n1.0\n0.000000 -4.227205 0.000000\n-20.505490 0.000000 0.000000\n0.000000 0.000000 -7.338127\nCe Ge Pt\n4 12 20\ndirect\n0.750000 0.646064 0.122154 Ce\n0.250000 0.353936 0.877846 Ce\n0.250000 0.853936 0.622154 Ce\n0.750000 0.146064 0.377846 Ce\n0.750000 0.736393 0.615840 Ge\n0.250000 0.263607 0.384160 Ge\n0.250000 0.763607 0.115840 Ge\n0.750000 0.236393 0.884160 Ge\n0.750000 0.923887 0.342998 Ge\n0.250000 0.076113 0.657002 Ge\n0.250000 0.576113 0.842998 Ge\n0.750000 0.423887 0.157002 Ge\n0.750000 0.914335 0.909659 Ge\n0.250000 0.085665 0.090341 Ge\n0.250000 0.585665 0.409659 Ge\n0.750000 0.414335 0.590341 Ge\n0.750000 0.799417 0.321198 Pt\n0.250000 0.200583 0.678802 Pt\n0.250000 0.700583 0.821198 Pt\n0.750000 0.299417 0.178802 Pt\n0.750000 0.987791 0.624639 Pt\n0.250000 0.012209 0.375361 Pt\n0.250000 0.512209 0.124639 Pt\n0.750000 0.487791 0.875361 Pt\n0.750000 0.518963 0.380117 Pt\n0.250000 0.481037 0.619883 Pt\n0.250000 0.981037 0.880117 Pt\n0.750000 0.018963 0.119883 Pt\n0.750000 0.795556 0.915403 Pt\n0.250000 0.204444 0.084597 Pt\n0.250000 0.704444 0.415403 Pt\n0.750000 0.295556 0.584597 Pt\n0.750000 0.616039 0.674292 Pt\n0.250000 0.383961 0.325708 Pt\n0.250000 0.883961 0.174292 Pt\n0.750000 0.116039 0.825708 Pt\n",
"nsites": 36,
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"formula_full": "Ce4 Ge12 Pt20",
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},
{
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},
{
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"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.093381 0.072749 2.006076\n-1.282999 -5.013980 -2.332953\n1.349732 4.956582 -5.751565\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.598527 0.221052 0.785483 As\n0.401473 0.778948 0.214517 As\n0.000000 0.000000 0.000000 Pb\n0.819477 0.612029 0.435557 O\n0.180523 0.387971 0.564443 O\n0.729097 0.004672 0.662593 O\n0.270903 0.995328 0.337407 O\n0.753908 0.958746 0.273716 O\n0.246092 0.041254 0.726284 O\n0.313522 0.485965 0.271661 O\n0.686478 0.514035 0.728339 O\n0.720968 0.307099 0.016169 O\n0.279032 0.692901 0.983831 O\n",
"nsites": 15,
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"elements": [
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"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cu-Fe-O-Pb",
"density": 5.134293754885027,
"density_atomic": 0.07287414284704466,
"volume": 205.8343249605482,
"volume_molar": 8.263755187680019,
"formula_full": "Fe1 Cu1 As2 Pb1 O10",
"formula_reduced": "FeCuAs2PbO10",
"formula_anonymous": "ABCD2E10",
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"updated_at": "2021-11-28T01:37:57.300000Z",
"spacegroup": 2
},
{
"id": "mp-1016321",
"created_at": "2022-09-04T14:47:07.352438Z",
"structure_string": "Sr2 Mg12 Nb2\n1.0\n5.187434 0.000000 0.000000\n0.000000 6.696625 0.000000\n0.000000 0.000000 11.333304\nSr Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.342196 Sr\n0.000000 0.000000 0.842196 Sr\n0.000000 0.274419 0.089965 Mg\n0.000000 0.725581 0.089965 Mg\n0.000000 0.500000 0.830444 Mg\n0.500000 0.269032 0.919274 Mg\n0.500000 0.730968 0.919274 Mg\n0.500000 0.500000 0.657870 Mg\n0.000000 0.774419 0.589965 Mg\n0.000000 0.225581 0.589965 Mg\n0.000000 0.000000 0.330444 Mg\n0.500000 0.769032 0.419274 Mg\n0.500000 0.230968 0.419274 Mg\n0.500000 0.000000 0.157870 Mg\n0.500000 0.500000 0.151012 Nb\n0.500000 0.000000 0.651012 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Nb-Sr",
"density": 2.7529992814360007,
"density_atomic": 0.04064011052142638,
"volume": 393.69971672602713,
"volume_molar": 14.818219445601637,
"formula_full": "Sr2 Mg12 Nb2",
"formula_reduced": "SrMg6Nb",
"formula_anonymous": "ABC6",
"energy": -38.3623807,
"energy_per_atom": -2.39764879375,
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"updated_at": "2021-11-28T01:37:51.770000Z",
"spacegroup": 38
},
{
"id": "mp-1663809",
"created_at": "2022-09-04T14:47:00.188551Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000255 4.995827 0.000119\n-0.203378 0.000201 8.502229\n7.825611 -0.000498 -1.401089\nLi Mn P O\n4 4 4 16\ndirect\n0.030930 0.543416 0.137053 Li\n0.530857 0.456581 0.862913 Li\n0.963170 0.957259 0.657192 Li\n0.463457 0.042687 0.342715 Li\n0.981355 0.177720 0.030657 Mn\n0.481192 0.822355 0.969435 Mn\n0.398487 0.724632 0.487747 Mn\n0.898799 0.275309 0.512406 Mn\n0.542198 0.379536 0.229480 P\n0.042008 0.620502 0.770509 P\n0.992906 0.902244 0.259952 P\n0.492801 0.097713 0.740050 P\n0.150446 0.964083 0.114604 O\n0.650306 0.035994 0.885511 O\n0.095626 0.474536 0.625784 O\n0.595644 0.525547 0.374162 O\n0.209673 0.603927 0.932224 O\n0.709873 0.396091 0.067781 O\n0.695693 0.872790 0.209936 O\n0.195545 0.127152 0.789971 O\n0.535182 0.965725 0.574362 O\n0.035138 0.034178 0.425694 O\n0.741002 0.644634 0.814838 O\n0.241235 0.355368 0.185024 O\n0.155574 0.772843 0.710553 O\n0.655807 0.227223 0.289513 O\n0.619844 0.254055 0.705156 O\n0.120022 0.745899 0.294777 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1477501033280624,
"density_atomic": 0.08459867078488291,
"volume": 330.9744673317417,
"volume_molar": 7.118481536563466,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.91747142000003,
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"updated_at": "2021-11-28T01:37:47.061000Z",
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}
]
}