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{
"id": "mp-727579",
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"structure_string": "Mo12 H20 N4 Cl28 O2\n1.0\n8.082929 10.473890 0.000000\n-8.082929 10.473890 0.000000\n0.000000 4.063189 9.027428\nMo H N Cl O\n12 20 4 28 2\ndirect\n0.938394 0.688365 0.432769 Mo\n0.688365 0.938394 0.932769 Mo\n0.064840 0.307807 0.562817 Mo\n0.307807 0.064840 0.062817 Mo\n0.838629 0.473791 0.694161 Mo\n0.473791 0.838629 0.194161 Mo\n0.164067 0.525154 0.304960 Mo\n0.525154 0.164067 0.804960 Mo\n0.087519 0.521419 0.672118 Mo\n0.521419 0.087519 0.172118 Mo\n0.914478 0.479124 0.328677 Mo\n0.479124 0.914478 0.828677 Mo\n0.483296 0.482256 0.220804 H\n0.482255 0.483296 0.720804 H\n0.621259 0.455853 0.179185 H\n0.455853 0.621259 0.679185 H\n0.549608 0.351962 0.258972 H\n0.351962 0.549608 0.758972 H\n0.548608 0.434690 0.357071 H\n0.434690 0.548608 0.857071 H\n0.970183 0.969741 0.118903 H\n0.969741 0.970183 0.618903 H\n0.041099 0.038609 0.950669 H\n0.038609 0.041099 0.450669 H\n0.924028 0.003456 0.966775 H\n0.003456 0.924028 0.466775 H\n0.926206 0.099584 0.050256 H\n0.099584 0.926206 0.550256 H\n0.168508 0.754771 0.805493 H\n0.754771 0.168508 0.305493 H\n0.253732 0.831389 0.742713 H\n0.831389 0.253732 0.242713 H\n0.550456 0.432199 0.253249 N\n0.432199 0.550456 0.753249 N\n0.965281 0.028589 0.020683 N\n0.028589 0.965281 0.520683 N\n0.042784 0.676465 0.171967 Cl\n0.676465 0.042784 0.671967 Cl\n0.969887 0.381903 0.851259 Cl\n0.381903 0.969887 0.351259 Cl\n0.854416 0.655601 0.710395 Cl\n0.655601 0.854416 0.210395 Cl\n0.107845 0.393380 0.220733 Cl\n0.393380 0.107845 0.720733 Cl\n0.747232 0.570805 0.488367 Cl\n0.570805 0.747232 0.988367 Cl\n0.248685 0.368690 0.482118 Cl\n0.368690 0.248685 0.982118 Cl\n0.177732 0.652404 0.440050 Cl\n0.652404 0.177732 0.940050 Cl\n0.864188 0.299077 0.626450 Cl\n0.299077 0.864188 0.126450 Cl\n0.896360 0.887977 0.364761 Cl\n0.887977 0.896360 0.864761 Cl\n0.117025 0.112452 0.654242 Cl\n0.112452 0.117025 0.154242 Cl\n0.670337 0.457580 0.884606 Cl\n0.457580 0.670337 0.384606 Cl\n0.337528 0.549967 0.120181 Cl\n0.549967 0.337528 0.620181 Cl\n0.816208 0.445814 0.180936 Cl\n0.445814 0.816208 0.680936 Cl\n0.177840 0.553580 0.832114 Cl\n0.553580 0.177840 0.332114 Cl\n0.176054 0.830932 0.761408 O\n0.830932 0.176054 0.261408 O\n",
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"formula_full": "Mo12 H20 N4 Cl28 O2",
"formula_reduced": "Mo6H10N2Cl14O",
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"energy": -342.4929744,
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"total_magnetization": 2.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.370000Z",
"spacegroup": 9
},
{
"id": "mp-735476",
"created_at": "2022-09-04T14:41:55.891068Z",
"structure_string": "Mo4 H8 N8 Cl20 O4\n1.0\n7.036982 0.000000 0.000000\n0.000000 9.970388 0.000000\n0.000000 0.000000 13.801943\nMo H N Cl O\n4 8 8 20 4\ndirect\n0.307266 0.250000 0.616044 Mo\n0.192734 0.250000 0.116044 Mo\n0.692734 0.750000 0.383956 Mo\n0.807266 0.750000 0.883956 Mo\n0.532662 0.168667 0.455194 H\n0.967338 0.331333 0.955194 H\n0.467338 0.668667 0.544806 H\n0.032662 0.831333 0.044806 H\n0.467338 0.831333 0.544806 H\n0.032662 0.668667 0.044806 H\n0.532662 0.331333 0.455194 H\n0.967338 0.168667 0.955194 H\n0.345309 0.000118 0.855995 N\n0.154691 0.499882 0.355995 N\n0.654691 0.500118 0.144005 N\n0.845309 0.999882 0.644005 N\n0.654691 0.999882 0.144005 N\n0.845309 0.500118 0.644005 N\n0.345309 0.499882 0.855995 N\n0.154691 0.000118 0.355995 N\n0.317683 0.488642 0.606727 Cl\n0.182317 0.011358 0.106727 Cl\n0.682317 0.988642 0.393273 Cl\n0.817683 0.511358 0.893273 Cl\n0.682317 0.511358 0.393273 Cl\n0.817683 0.988642 0.893273 Cl\n0.317683 0.011358 0.606727 Cl\n0.182317 0.488642 0.106727 Cl\n0.057686 0.250000 0.506854 Cl\n0.442314 0.250000 0.006854 Cl\n0.942314 0.750000 0.493146 Cl\n0.557686 0.750000 0.993146 Cl\n0.569915 0.250000 0.715429 Cl\n0.930085 0.250000 0.215429 Cl\n0.430085 0.750000 0.284571 Cl\n0.069915 0.750000 0.784571 Cl\n0.102692 0.250000 0.747538 Cl\n0.397308 0.250000 0.247538 Cl\n0.897308 0.750000 0.252462 Cl\n0.602692 0.750000 0.752462 Cl\n0.503621 0.250000 0.492726 O\n0.996379 0.250000 0.992726 O\n0.496379 0.750000 0.507274 O\n0.003621 0.750000 0.007274 O\n",
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"formula_full": "Mo4 H8 N8 Cl20 O4",
"formula_reduced": "MoH2N2Cl5O",
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"energy": -194.55731313000004,
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"updated_at": "2021-11-28T01:35:36.846000Z",
"spacegroup": 62
},
{
"id": "mp-732039",
"created_at": "2022-09-04T14:41:23.035389Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n-5.956646 0.000000 0.000000\n-0.011866 -7.621320 0.000000\n2.742899 0.978100 8.314198\nMo H N O F\n2 16 4 10 4\ndirect\n0.849466 0.754257 0.742401 Mo\n0.150534 0.245743 0.257599 Mo\n0.680417 0.284859 0.478756 H\n0.319583 0.715141 0.521244 H\n0.838080 0.177843 0.636107 H\n0.161920 0.822157 0.363893 H\n0.573095 0.338805 0.937816 H\n0.426905 0.661195 0.062184 H\n0.940861 0.379116 0.609388 H\n0.059139 0.620884 0.390612 H\n0.450929 0.782252 0.926282 H\n0.549071 0.217748 0.073718 H\n0.542799 0.862329 0.116797 H\n0.457201 0.137671 0.883203 H\n0.501277 0.618177 0.369533 H\n0.498723 0.381823 0.630467 H\n0.781987 0.710133 0.005202 H\n0.218013 0.289867 0.994798 H\n0.790179 0.302439 0.598294 N\n0.209821 0.697561 0.401706 N\n0.536714 0.751191 0.039224 N\n0.463286 0.248809 0.960776 N\n0.961004 0.960988 0.658110 O\n0.038996 0.039012 0.341890 O\n0.024044 0.972251 0.834973 O\n0.975956 0.027749 0.165027 O\n0.918127 0.694008 0.951593 O\n0.081873 0.305992 0.048407 O\n0.673723 0.399828 0.697387 O\n0.326277 0.600172 0.302613 O\n0.550437 0.793225 0.712261 O\n0.449563 0.206775 0.287739 O\n0.734686 0.661986 0.493660 F\n0.265314 0.338014 0.506340 F\n0.092199 0.585758 0.713477 F\n0.907801 0.414242 0.286523 F\n",
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"volume": 377.443847709722,
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"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
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},
{
"id": "mp-1180509",
"created_at": "2022-09-04T14:46:05.942521Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n7.509383 -0.221904 -2.699883\n-0.643397 7.608330 0.631437\n-0.042648 0.114337 6.176225\nMo H N O F\n2 16 4 10 4\ndirect\n0.741266 0.799141 0.906770 Mo\n0.258734 0.200859 0.093230 Mo\n0.562913 0.304480 0.899337 H\n0.437087 0.695520 0.100663 H\n0.616188 0.190419 0.714658 H\n0.383812 0.809581 0.285342 H\n0.445362 0.318131 0.611597 H\n0.554638 0.681869 0.388403 H\n0.657297 0.417874 0.712670 H\n0.342703 0.582126 0.287330 H\n0.955242 0.707056 0.613490 H\n0.044758 0.292944 0.386510 H\n0.141145 0.852887 0.639315 H\n0.858855 0.147113 0.360685 H\n0.157141 0.634907 0.664110 H\n0.842859 0.365093 0.335890 H\n0.048114 0.735072 0.401069 H\n0.951886 0.264928 0.598931 H\n0.571865 0.306684 0.736218 N\n0.428135 0.693316 0.263782 N\n0.076143 0.732579 0.579452 N\n0.923857 0.267421 0.420548 N\n0.726922 0.933773 0.105523 O\n0.273078 0.066227 0.894477 O\n0.678923 0.967074 0.626747 O\n0.321077 0.032926 0.373253 O\n0.873740 0.960867 0.741435 O\n0.126260 0.039133 0.258565 O\n0.962554 0.690243 0.089102 O\n0.037446 0.309757 0.910898 O\n0.800868 0.576190 0.099538 O\n0.199132 0.423810 0.900462 O\n0.483467 0.694691 0.815680 F\n0.516533 0.305309 0.184320 F\n0.738689 0.623686 0.632525 F\n0.261311 0.376314 0.367475 F\n",
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"formula_full": "Mo2 H16 N4 O10 F4",
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"updated_at": "2021-11-28T01:37:20.916000Z",
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{
"id": "mp-698406",
"created_at": "2022-09-04T14:48:10.446250Z",
"structure_string": "Mo4 H48 N12 O20 F12\n1.0\n6.838729 0.000000 0.000000\n0.000000 8.823961 0.000000\n0.000000 0.000000 15.641208\nMo H N O F\n4 48 12 20 12\ndirect\n0.812487 0.757419 0.163366 Mo\n0.687513 0.242581 0.663366 Mo\n0.312487 0.742581 0.836634 Mo\n0.187513 0.257419 0.336634 Mo\n0.830425 0.888640 0.477831 H\n0.669575 0.111360 0.977831 H\n0.330425 0.611360 0.522169 H\n0.169575 0.388640 0.022169 H\n0.600590 0.857888 0.446361 H\n0.899410 0.142112 0.946361 H\n0.100590 0.642112 0.553639 H\n0.399410 0.357888 0.053639 H\n0.767449 0.926932 0.374787 H\n0.732551 0.073068 0.874787 H\n0.267449 0.573068 0.625213 H\n0.232551 0.426932 0.125213 H\n0.683811 0.040160 0.453034 H\n0.816189 0.959840 0.953034 H\n0.183811 0.459840 0.546966 H\n0.316189 0.540160 0.046966 H\n0.359079 0.715916 0.366558 H\n0.140921 0.284084 0.866558 H\n0.859079 0.784084 0.633442 H\n0.640921 0.215916 0.133442 H\n0.170588 0.740259 0.295455 H\n0.329412 0.259741 0.795455 H\n0.670588 0.759741 0.704545 H\n0.829412 0.240259 0.204545 H\n0.342051 0.601869 0.281803 H\n0.157949 0.398131 0.781803 H\n0.842051 0.898131 0.718197 H\n0.657949 0.101869 0.218197 H\n0.403109 0.786725 0.266282 H\n0.096891 0.213275 0.766282 H\n0.903109 0.713275 0.733718 H\n0.596891 0.286725 0.233718 H\n0.390521 0.925116 0.117430 H\n0.109479 0.074884 0.617430 H\n0.890521 0.574884 0.882570 H\n0.609479 0.425116 0.382570 H\n0.362102 0.072129 0.051030 H\n0.137898 0.927871 0.551030 H\n0.862102 0.427871 0.948970 H\n0.637898 0.572129 0.448970 H\n0.166108 0.004310 0.106913 H\n0.333892 0.995690 0.606913 H\n0.666108 0.495690 0.893087 H\n0.833892 0.504310 0.393087 H\n0.253375 0.900451 0.025961 H\n0.246625 0.099549 0.525961 H\n0.753375 0.599549 0.974039 H\n0.746625 0.400451 0.474039 H\n0.719824 0.931543 0.437281 N\n0.780176 0.068457 0.937281 N\n0.219824 0.568457 0.562719 N\n0.280176 0.431543 0.062719 N\n0.316855 0.711794 0.301891 N\n0.183145 0.288206 0.801891 N\n0.816855 0.788206 0.698109 N\n0.683145 0.211794 0.198109 N\n0.291960 0.974530 0.074773 N\n0.208040 0.025470 0.574773 N\n0.791960 0.525470 0.925227 N\n0.708040 0.474530 0.425227 N\n0.916618 0.835608 0.276006 O\n0.583382 0.164392 0.776006 O\n0.416618 0.664392 0.723994 O\n0.083382 0.335608 0.223994 O\n0.812948 0.689063 0.282783 O\n0.687052 0.310937 0.782783 O\n0.312948 0.810937 0.717217 O\n0.187052 0.189063 0.217217 O\n0.616753 0.601467 0.139200 O\n0.883247 0.398533 0.639200 O\n0.116753 0.898533 0.860800 O\n0.383247 0.101467 0.360800 O\n0.628121 0.709234 0.066981 O\n0.871879 0.290766 0.566981 O\n0.128121 0.790766 0.933019 O\n0.371879 0.209234 0.433019 O\n0.022803 0.673204 0.125614 O\n0.477197 0.326796 0.625614 O\n0.522803 0.826796 0.874386 O\n0.977197 0.173204 0.374386 O\n0.873304 0.956717 0.109376 F\n0.626696 0.043283 0.609376 F\n0.373304 0.543283 0.890624 F\n0.126696 0.456717 0.390624 F\n0.556224 0.895488 0.204813 F\n0.943776 0.104512 0.704813 F\n0.056224 0.604512 0.795187 F\n0.443776 0.395488 0.295187 F\n0.469989 0.707612 0.461942 F\n0.030011 0.292388 0.961942 F\n0.969989 0.792388 0.538058 F\n0.530011 0.207612 0.038058 F\n",
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"formula_full": "Mo4 H48 N12 O20 F12",
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{
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{
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{
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}