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{
"id": "mp-1238482",
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"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.016983 0.000000 0.000000\n3.484070 9.750789 0.000000\n-0.098107 -3.449644 -10.165614\nMn Al P H O\n2 4 4 40 32\ndirect\n0.855035 0.228338 0.490557 Mn\n0.144965 0.771662 0.509443 Mn\n0.989682 0.248089 0.997415 Al\n0.010318 0.751911 0.002585 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.847728 0.410718 0.824162 P\n0.152272 0.589282 0.175838 P\n0.904164 0.041711 0.170823 P\n0.095836 0.958289 0.829177 P\n0.457806 0.166454 0.526889 H\n0.542194 0.833546 0.473111 H\n0.729465 0.950079 0.831095 H\n0.270535 0.049921 0.168905 H\n0.691423 0.689099 0.743837 H\n0.308577 0.310901 0.256163 H\n0.279998 0.342750 0.605141 H\n0.720002 0.657250 0.394859 H\n0.457090 0.583002 0.808350 H\n0.542910 0.416998 0.191650 H\n0.826720 0.452498 0.390037 H\n0.173280 0.547502 0.609963 H\n0.228464 0.090308 0.625828 H\n0.771536 0.909692 0.374172 H\n0.640459 0.222284 0.951419 H\n0.359541 0.777716 0.048581 H\n0.943832 0.035841 0.619857 H\n0.056168 0.964159 0.380143 H\n0.322113 0.238549 0.968139 H\n0.677887 0.761451 0.031861 H\n0.907373 0.347406 0.280494 H\n0.092627 0.652594 0.719506 H\n0.496431 0.145742 0.247937 H\n0.503569 0.854258 0.752063 H\n0.237959 0.537967 0.860308 H\n0.762041 0.462033 0.139692 H\n0.664928 0.461698 0.601205 H\n0.335072 0.538302 0.398795 H\n0.722881 0.625463 0.530210 H\n0.277119 0.374537 0.469790 H\n0.352861 0.215621 0.685057 H\n0.647139 0.784379 0.314943 H\n0.441866 0.293432 0.714810 H\n0.558134 0.706568 0.285190 H\n0.668702 0.611753 0.695378 H\n0.331298 0.388247 0.304622 H\n0.408812 0.032575 0.403827 H\n0.591188 0.967425 0.596173 H\n0.894204 0.168653 0.715182 H\n0.105796 0.831347 0.284818 H\n0.907096 0.079784 0.323023 O\n0.092904 0.920216 0.676977 O\n0.513618 0.130043 0.445228 O\n0.486382 0.869957 0.554772 O\n0.832879 0.354187 0.359211 O\n0.167121 0.645813 0.640789 O\n0.970390 0.060154 0.872989 O\n0.029610 0.939846 0.127011 O\n0.282211 0.324689 0.994237 O\n0.717789 0.675311 0.005763 O\n0.943167 0.303186 0.847668 O\n0.056833 0.696814 0.152332 O\n0.363234 0.511170 0.842793 O\n0.636766 0.488830 0.157207 O\n0.314504 0.038333 0.900527 O\n0.685496 0.961667 0.099473 O\n0.698633 0.173254 0.996514 O\n0.301367 0.826746 0.003486 O\n0.992409 0.815251 0.858565 O\n0.007591 0.184749 0.141435 O\n0.651914 0.397001 0.894791 O\n0.348086 0.602999 0.105209 O\n0.857262 0.094727 0.622918 O\n0.142738 0.905273 0.377082 O\n0.800441 0.367466 0.673188 O\n0.199559 0.632534 0.326812 O\n0.584807 0.889159 0.836731 O\n0.415193 0.110841 0.163269 O\n0.008047 0.566985 0.879214 O\n0.991953 0.433015 0.120786 O\n0.800908 0.636436 0.455482 O\n0.199092 0.363564 0.544518 O\n",
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"density_atomic": 0.11789355242692706,
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"formula_full": "Mn2 Al4 P4 H40 O32",
"formula_reduced": "MnAl2P2(H5O4)4",
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"energy": -472.70236812,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.069000Z",
"spacegroup": 2
},
{
"id": "mp-759189",
"created_at": "2022-09-04T14:47:13.783986Z",
"structure_string": "Mn2 Al4 P4 H36 O36\n1.0\n7.073456 0.000000 0.000000\n-3.507780 9.636581 0.000000\n-0.027534 -3.478597 10.020629\nMn Al P H O\n2 4 4 36 36\ndirect\n0.630262 0.269528 0.510457 Mn\n0.369738 0.730472 0.489543 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.259118 0.748356 0.996265 Al\n0.740882 0.251644 0.003735 Al\n0.433269 0.092245 0.181456 P\n0.865420 0.461093 0.827702 P\n0.134580 0.538907 0.172298 P\n0.566731 0.907755 0.818544 P\n0.295396 0.035791 0.855146 H\n0.104189 0.056315 0.784060 H\n0.365088 0.049637 0.608528 H\n0.812982 0.010158 0.664907 H\n0.557701 0.149237 0.716296 H\n0.347805 0.348299 0.744252 H\n0.926559 0.178452 0.742021 H\n0.222902 0.445493 0.828683 H\n0.899161 0.126575 0.532983 H\n0.172392 0.230903 0.260080 H\n0.292179 0.329901 0.475895 H\n0.080317 0.258722 0.022044 H\n0.146383 0.385099 0.329920 H\n0.938296 0.183345 0.404997 H\n0.088117 0.530247 0.614029 H\n0.402006 0.466660 0.600329 H\n0.418260 0.272938 0.044258 H\n0.270453 0.666545 0.707705 H\n0.729547 0.333455 0.292295 H\n0.581740 0.727062 0.955742 H\n0.597994 0.533340 0.399671 H\n0.911883 0.469753 0.385971 H\n0.061704 0.816655 0.595003 H\n0.853617 0.614901 0.670080 H\n0.919683 0.741278 0.977956 H\n0.707821 0.670099 0.524105 H\n0.827608 0.769097 0.739920 H\n0.100839 0.873425 0.467017 H\n0.777098 0.554507 0.171317 H\n0.073441 0.821548 0.257979 H\n0.652195 0.651701 0.255748 H\n0.442299 0.850763 0.283704 H\n0.187018 0.989842 0.335093 H\n0.634912 0.950363 0.391472 H\n0.895811 0.943685 0.215940 H\n0.704604 0.964209 0.144854 H\n0.147636 0.015494 0.848191 O\n0.566265 0.065901 0.883095 O\n0.477785 0.146033 0.639081 O\n0.945644 0.092633 0.675596 O\n0.423219 0.124222 0.332323 O\n0.308251 0.386609 0.833377 O\n0.249650 0.114001 0.118936 O\n0.139430 0.291642 0.343434 O\n0.830920 0.135638 0.454626 O\n0.825288 0.310063 0.847681 O\n0.091414 0.560099 0.876206 O\n0.387725 0.363690 0.560287 O\n0.634561 0.200838 0.158087 O\n0.728423 0.539402 0.905190 O\n0.471766 0.673636 0.996979 O\n0.832813 0.439478 0.676505 O\n0.228828 0.593301 0.613632 O\n0.047722 0.825001 0.992712 O\n0.952278 0.174999 0.007288 O\n0.771172 0.406699 0.386368 O\n0.167187 0.560522 0.323495 O\n0.528234 0.326364 0.003021 O\n0.271577 0.460598 0.094810 O\n0.365439 0.799162 0.841913 O\n0.612275 0.636310 0.439713 O\n0.908586 0.439901 0.123794 O\n0.174712 0.689937 0.152319 O\n0.169080 0.864362 0.545374 O\n0.860570 0.708358 0.656566 O\n0.750350 0.885999 0.881064 O\n0.691749 0.613391 0.166623 O\n0.576781 0.875778 0.667677 O\n0.054356 0.907367 0.324404 O\n0.522215 0.853967 0.360919 O\n0.433735 0.934099 0.116905 O\n0.852364 0.984506 0.151809 O\n",
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"elements": [
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"chemical_system": "Al-H-Mn-O-P",
"density": 2.319158036422119,
"density_atomic": 0.12005057279365662,
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"formula_full": "Mn2 Al4 P4 H36 O36",
"formula_reduced": "MnAl2P2(HO)18",
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"energy": -506.1072258399999,
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"spacegroup": 2
},
{
"id": "mp-1212408",
"created_at": "2022-09-04T14:40:27.037619Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.084220 -0.005690 -0.033410\n3.556871 -9.227217 -3.219317\n-0.020559 0.028008 10.665943\nMn Al P H O\n2 4 4 40 32\ndirect\n0.628114 0.778130 0.510697 Mn\n0.371886 0.221870 0.489303 Mn\n0.740127 0.750278 0.002050 Al\n0.259873 0.249722 0.997950 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.434184 0.590654 0.181060 P\n0.565816 0.409346 0.818940 P\n0.863304 0.954247 0.825744 P\n0.136696 0.045753 0.174256 P\n0.282186 0.815243 0.484570 H\n0.717814 0.184757 0.515430 H\n0.786883 0.046163 0.155369 H\n0.213117 0.953837 0.844631 H\n0.020650 0.323416 0.285113 H\n0.979350 0.676584 0.714887 H\n0.877945 0.614006 0.384183 H\n0.122055 0.385994 0.615817 H\n0.832457 0.375352 0.157734 H\n0.167543 0.624648 0.842266 H\n0.401368 0.549515 0.602762 H\n0.598632 0.450485 0.397238 H\n0.151195 0.891222 0.350383 H\n0.848805 0.108778 0.649617 H\n0.426692 0.784464 0.056276 H\n0.573308 0.215536 0.943724 H\n0.904403 0.970568 0.370990 H\n0.095597 0.029432 0.629010 H\n0.076866 0.760559 0.056615 H\n0.923134 0.239442 0.943385 H\n0.572946 0.665360 0.718759 H\n0.427054 0.334640 0.281241 H\n0.350219 0.875551 0.752283 H\n0.649781 0.124449 0.247717 H\n0.684926 0.451789 0.131318 H\n0.315074 0.548211 0.868682 H\n0.149681 0.615314 0.382203 H\n0.850319 0.384686 0.617797 H\n0.105533 0.360932 0.462219 H\n0.894467 0.639068 0.537781 H\n0.107554 0.811749 0.341617 H\n0.892446 0.188251 0.658383 H\n0.107098 0.642012 0.335076 H\n0.892902 0.357988 0.664924 H\n0.002607 0.390093 0.328840 H\n0.997393 0.609907 0.671160 H\n0.358368 0.969795 0.589309 H\n0.641632 0.030205 0.410691 H\n0.715746 0.833112 0.284882 H\n0.284254 0.166888 0.715118 H\n0.847470 0.920486 0.672637 O\n0.152530 0.079514 0.327363 O\n0.383615 0.875841 0.562013 O\n0.616385 0.124159 0.437987 O\n0.484818 0.653372 0.641054 O\n0.515182 0.346628 0.358946 O\n0.913897 0.941050 0.120133 O\n0.086103 0.058950 0.879867 O\n0.954471 0.675082 0.015644 O\n0.045529 0.324918 0.984356 O\n0.630711 0.700523 0.153626 O\n0.369289 0.299477 0.846374 O\n0.832711 0.466101 0.148336 O\n0.167289 0.533899 0.851664 O\n0.282780 0.969340 0.108699 O\n0.717220 0.030660 0.891301 O\n0.524838 0.826263 0.002490 O\n0.475162 0.173737 0.997510 O\n0.178478 0.190731 0.147589 O\n0.821522 0.809269 0.852411 O\n0.244541 0.604599 0.121170 O\n0.755459 0.395401 0.878830 O\n0.763347 0.911172 0.377199 O\n0.236653 0.088828 0.622801 O\n0.447766 0.627323 0.332528 O\n0.552234 0.372677 0.667472 O\n0.699701 0.107425 0.160371 O\n0.300299 0.892575 0.839629 O\n0.437698 0.434520 0.115726 O\n0.562302 0.565480 0.884274 O\n0.197920 0.377093 0.539016 O\n0.802080 0.622907 0.460984 O\n",
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{
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"formula_full": "Mn4 Al4 P4 H16 O28",
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{
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{
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"updated_at": "2021-11-28T01:37:25.800000Z",
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},
{
"id": "mp-573010",
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{
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}