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{
"id": "mp-8762",
"created_at": "2022-09-04T14:39:34.513700Z",
"structure_string": "Er8 S8 O4\n1.0\n6.840309 0.000000 0.000000\n0.000000 6.826488 0.000000\n0.000000 1.348901 8.112602\nEr S O\n8 8 4\ndirect\n0.053500 0.249539 0.861369 Er\n0.553500 0.250461 0.138631 Er\n0.946500 0.750461 0.138631 Er\n0.446500 0.749539 0.861369 Er\n0.144806 0.322948 0.424627 Er\n0.644806 0.177052 0.575373 Er\n0.855194 0.677052 0.575373 Er\n0.355194 0.822948 0.424627 Er\n0.777211 0.530455 0.924998 S\n0.277211 0.969545 0.075002 S\n0.222789 0.469545 0.075002 S\n0.722789 0.030455 0.924998 S\n0.867589 0.078948 0.319066 S\n0.367589 0.421052 0.680934 S\n0.132411 0.921052 0.680934 S\n0.632411 0.578948 0.319066 S\n0.587220 0.850284 0.616884 O\n0.087220 0.649716 0.383116 O\n0.412780 0.149716 0.383116 O\n0.912780 0.350284 0.616884 O\n",
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{
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"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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"elements": [
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"volume": 350.77618465195627,
"volume_molar": 5.867843220082868,
"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
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"spacegroup": 2
},
{
"id": "mp-643257",
"created_at": "2022-09-04T14:40:54.605271Z",
"structure_string": "K2 H4 Pd1\n1.0\n-2.949142 2.949142 3.852735\n2.949142 -2.949142 3.852735\n2.949142 2.949142 -3.852735\nK H Pd\n2 4 1\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.199244 0.199244 0.398487 H\n0.800756 0.800756 0.601513 H\n0.199244 0.800756 0.000000 H\n0.800756 0.199244 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 134.03570343451125,
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"formula_full": "K2 H4 Pd1",
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},
{
"id": "mp-1105240",
"created_at": "2022-09-04T14:43:23.711231Z",
"structure_string": "K2 Nd2 Mn2 W2 O12\n1.0\n5.662192 0.000000 -0.055427\n0.000000 5.758181 0.000000\n0.003698 0.000000 8.270383\nK Nd Mn W O\n2 2 2 2 12\ndirect\n0.245325 0.753420 0.001989 K\n0.754675 0.253420 0.998011 K\n0.255129 0.822633 0.500965 Nd\n0.744871 0.322633 0.499035 Nd\n0.747572 0.777952 0.246469 Mn\n0.252428 0.277952 0.753531 Mn\n0.760661 0.769018 0.748851 W\n0.239339 0.269018 0.251149 W\n0.551930 0.033243 0.687849 O\n0.448070 0.533243 0.312151 O\n0.516433 0.065977 0.313374 O\n0.483567 0.565977 0.686626 O\n0.963717 0.459964 0.245739 O\n0.036283 0.959964 0.754261 O\n0.940054 0.483675 0.757770 O\n0.059946 0.983675 0.242230 O\n0.836243 0.740465 0.504690 O\n0.163757 0.240465 0.495310 O\n0.708496 0.777053 0.972056 O\n0.291504 0.277053 0.027944 O\n",
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"elements": [
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"W",
"O"
],
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"density": 6.381277310621236,
"density_atomic": 0.07417073259792202,
"volume": 269.6481388207338,
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"formula_full": "K2 Nd2 Mn2 W2 O12",
"formula_reduced": "KNdMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -168.4389867,
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"spacegroup": 4
},
{
"id": "mp-1203771",
"created_at": "2022-09-04T14:42:42.887282Z",
"structure_string": "Na4 Nb4 P12 O42\n1.0\n9.221949 0.000000 0.000000\n-4.610975 7.986442 0.000000\n0.000000 0.000000 12.820549\nNa Nb P O\n4 4 12 42\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.525592 Nb\n0.333333 0.666667 0.025592 Nb\n0.333333 0.666667 0.474408 Nb\n0.666667 0.333333 0.974408 Nb\n0.339123 0.977906 0.634669 P\n0.022094 0.361218 0.634669 P\n0.638782 0.660877 0.634669 P\n0.660877 0.022094 0.134669 P\n0.977906 0.638782 0.134669 P\n0.361218 0.339123 0.134669 P\n0.660877 0.022094 0.365331 P\n0.977906 0.638782 0.365331 P\n0.361218 0.339123 0.365331 P\n0.339123 0.977906 0.865331 P\n0.022094 0.361218 0.865331 P\n0.638782 0.660877 0.865331 P\n0.380521 0.937728 0.750000 O\n0.062272 0.442794 0.750000 O\n0.557206 0.619479 0.750000 O\n0.619479 0.062272 0.250000 O\n0.937728 0.557206 0.250000 O\n0.442794 0.380521 0.250000 O\n0.484342 0.160319 0.612650 O\n0.839681 0.324023 0.612650 O\n0.675977 0.515658 0.612650 O\n0.515658 0.839681 0.112650 O\n0.160319 0.675977 0.112650 O\n0.324023 0.484342 0.112650 O\n0.515658 0.839681 0.387350 O\n0.160319 0.675977 0.387350 O\n0.324023 0.484342 0.387350 O\n0.484342 0.160319 0.887350 O\n0.839681 0.324023 0.887350 O\n0.675977 0.515658 0.887350 O\n0.368520 0.856953 0.566028 O\n0.143047 0.511567 0.566028 O\n0.488433 0.631480 0.566028 O\n0.631480 0.143047 0.066028 O\n0.856953 0.488433 0.066028 O\n0.511567 0.368520 0.066028 O\n0.631480 0.143047 0.433972 O\n0.856953 0.488433 0.433972 O\n0.511567 0.368520 0.433972 O\n0.368520 0.856953 0.933972 O\n0.143047 0.511567 0.933972 O\n0.488433 0.631480 0.933972 O\n0.169829 0.957595 0.626392 O\n0.042405 0.212233 0.626392 O\n0.787767 0.830171 0.626392 O\n0.830171 0.042405 0.126392 O\n0.957595 0.787767 0.126392 O\n0.212233 0.169829 0.126392 O\n0.830171 0.042405 0.373608 O\n0.957595 0.787767 0.373608 O\n0.212233 0.169829 0.373608 O\n0.169829 0.957595 0.873608 O\n0.042405 0.212233 0.873608 O\n0.787767 0.830171 0.873608 O\n",
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"spacegroup": 176
},
{
"id": "mp-1211367",
"created_at": "2022-09-04T14:39:13.103088Z",
"structure_string": "K1 Hg5 Cl11\n1.0\n7.410833 6.189174 0.000000\n-7.410833 6.189174 0.000000\n0.000000 3.242080 5.812031\nK Hg Cl\n1 5 11\ndirect\n0.000000 0.000000 0.000000 K\n0.352857 0.015587 0.313248 Hg\n0.647143 0.984413 0.686752 Hg\n0.984413 0.647143 0.686752 Hg\n0.015587 0.352857 0.313248 Hg\n0.500000 0.500000 0.000000 Hg\n0.649330 0.649330 0.610019 Cl\n0.350670 0.350670 0.389981 Cl\n0.702380 0.139712 0.304684 Cl\n0.297620 0.860288 0.695316 Cl\n0.860288 0.297620 0.695316 Cl\n0.139712 0.702380 0.304684 Cl\n0.000000 0.000000 0.500000 Cl\n0.582612 0.831944 0.071013 Cl\n0.417388 0.168056 0.928987 Cl\n0.168056 0.417388 0.928987 Cl\n0.831944 0.582612 0.071013 Cl\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:42:26.115128Z",
"structure_string": "Ni4 Te4 P8 O32\n1.0\n-0.243504 0.007043 4.790592\n9.851931 -0.007237 -0.513027\n-0.008601 13.073821 0.019347\nNi Te P O\n4 4 8 32\ndirect\n0.930526 0.266215 0.625437 Ni\n0.069822 0.733728 0.873649 Ni\n0.930847 0.266074 0.124918 Ni\n0.069489 0.733889 0.374318 Ni\n0.426898 0.201485 0.375284 Te\n0.427234 0.201227 0.875323 Te\n0.573141 0.798509 0.124419 Te\n0.572654 0.798816 0.624363 Te\n0.343945 0.090364 0.124841 P\n0.343406 0.090478 0.624799 P\n0.656142 0.909644 0.375216 P\n0.656541 0.909518 0.875238 P\n0.892919 0.402375 0.375034 P\n0.893496 0.402193 0.874909 P\n0.107071 0.597623 0.125216 P\n0.106377 0.597820 0.625277 P\n0.760930 0.064210 0.375565 O\n0.761263 0.064114 0.875777 O\n0.239124 0.935797 0.124337 O\n0.238629 0.935884 0.624121 O\n0.664152 0.101124 0.124846 O\n0.663631 0.101238 0.624873 O\n0.335922 0.898905 0.375111 O\n0.336301 0.898799 0.875026 O\n0.204652 0.375272 0.375255 O\n0.205251 0.375187 0.875245 O\n0.795329 0.624696 0.124577 O\n0.794647 0.624823 0.624542 O\n0.136338 0.447863 0.124905 O\n0.135969 0.448055 0.625019 O\n0.863706 0.552150 0.375316 O\n0.864072 0.551977 0.875145 O\n0.219865 0.166344 0.032670 O\n0.219186 0.166544 0.532768 O\n0.217821 0.166255 0.216701 O\n0.217326 0.166069 0.716828 O\n0.782663 0.833664 0.283572 O\n0.782976 0.833825 0.783407 O\n0.779713 0.833767 0.467612 O\n0.780253 0.833506 0.967470 O\n0.722709 0.322991 0.466526 O\n0.723332 0.322853 0.966432 O\n0.724410 0.323045 0.283449 O\n0.725052 0.322777 0.783356 O\n0.277918 0.676966 0.033770 O\n0.277190 0.677121 0.533800 O\n0.274945 0.676977 0.216851 O\n0.274218 0.677244 0.716888 O\n",
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{
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"structure_string": "Co1 Sn1 F6\n1.0\n4.915003 -2.666664 0.000000\n4.915003 2.666664 0.000000\n3.468189 0.000000 4.386345\nCo Sn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.129231 0.364035 0.753663 F\n0.364035 0.753663 0.129231 F\n0.246337 0.870769 0.635965 F\n0.635965 0.246337 0.870769 F\n0.870769 0.635965 0.246337 F\n0.753663 0.129231 0.364035 F\n",
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{
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"elements": [
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],
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"formula_full": "V8 Zn8 Bi8 O40",
"formula_reduced": "VZnBiO5",
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"energy_uncorrected": -399.52965966,
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"updated_at": "2021-11-28T01:35:48.566000Z",
"spacegroup": 61
},
{
"id": "mp-573974",
"created_at": "2022-09-04T14:41:15.338107Z",
"structure_string": "Tl10 Hg3 Cl16\n1.0\n-4.323995 4.323995 12.219215\n4.323995 -4.323995 12.219215\n4.323995 4.323995 -12.219215\nTl Hg Cl\n10 3 16\ndirect\n0.916345 0.452432 0.190204 Tl\n0.452432 0.262228 0.536087 Tl\n0.737772 0.273859 0.190204 Tl\n0.736950 0.736950 0.000000 Tl\n0.083655 0.547568 0.809796 Tl\n0.547568 0.737772 0.463913 Tl\n0.273859 0.083655 0.536087 Tl\n0.726141 0.916345 0.463913 Tl\n0.263050 0.263050 0.000000 Tl\n0.262228 0.726141 0.809796 Tl\n0.000000 0.000000 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.394239 0.394239 0.000000 Cl\n0.664222 0.489078 0.523962 Cl\n0.326485 0.848777 0.175261 Cl\n0.034883 0.859740 0.523962 Cl\n0.489078 0.965117 0.824856 Cl\n0.140260 0.664222 0.175144 Cl\n0.859740 0.335778 0.824856 Cl\n0.510922 0.034883 0.175144 Cl\n0.335778 0.510922 0.476038 Cl\n0.097062 0.097062 0.000000 Cl\n0.848777 0.673515 0.522292 Cl\n0.673515 0.151223 0.824739 Cl\n0.965117 0.140260 0.476038 Cl\n0.605761 0.605761 0.000000 Cl\n0.151223 0.326485 0.477708 Cl\n0.902938 0.902938 0.000000 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Hg-Tl",
"density": 5.8380259169521285,
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"volume": 913.8473649411555,
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"formula_full": "Tl10 Hg3 Cl16",
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"updated_at": "2021-11-28T01:35:19.347000Z",
"spacegroup": 87
},
{
"id": "mp-541877",
"created_at": "2022-09-04T14:47:10.851244Z",
"structure_string": "Ta2 Te2 Cl18\n1.0\n6.673818 0.000000 0.000000\n-0.170499 9.693543 0.000000\n-3.196017 -3.346659 10.820626\nTa Te Cl\n2 2 18\ndirect\n0.861758 0.734908 0.289776 Ta\n0.138242 0.265092 0.710224 Ta\n0.703633 0.663153 0.834737 Te\n0.296367 0.336847 0.165263 Te\n0.112717 0.743291 0.470424 Cl\n0.887283 0.256709 0.529576 Cl\n0.722281 0.496802 0.288080 Cl\n0.277719 0.503198 0.711920 Cl\n0.000196 0.945283 0.274034 Cl\n0.999804 0.054717 0.725966 Cl\n0.089217 0.601084 0.170821 Cl\n0.910783 0.398916 0.829179 Cl\n0.607144 0.692596 0.087218 Cl\n0.392856 0.307404 0.912782 Cl\n0.621942 0.844374 0.383534 Cl\n0.378058 0.155626 0.616466 Cl\n0.032919 0.794233 0.934029 Cl\n0.967081 0.205767 0.065971 Cl\n0.722567 0.634513 0.634594 Cl\n0.277433 0.365487 0.365406 Cl\n0.525929 0.871644 0.840485 Cl\n0.474071 0.128356 0.159515 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Ta-Te",
"density": 2.9776246966402917,
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"volume": 700.0181275941627,
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"formula_full": "Ta2 Te2 Cl18",
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"updated_at": "2021-11-28T01:37:56.234000Z",
"spacegroup": 2
},
{
"id": "mp-723120",
"created_at": "2022-09-04T14:47:14.942938Z",
"structure_string": "Ba2 H12 C8 O14\n1.0\n6.631924 0.000000 0.000000\n-2.743286 7.930159 0.000000\n-2.879171 -3.205986 7.495232\nBa H C O\n2 12 8 14\ndirect\n0.779794 0.926957 0.185333 Ba\n0.220206 0.073043 0.814667 Ba\n0.648379 0.907332 0.518530 H\n0.351621 0.092668 0.481470 H\n0.260500 0.882159 0.446856 H\n0.739500 0.117841 0.553144 H\n0.301270 0.646915 0.204912 H\n0.698730 0.353085 0.795087 H\n0.277507 0.564207 0.008057 H\n0.722493 0.435793 0.991943 H\n0.095790 0.756170 0.019552 H\n0.904210 0.243830 0.980448 H\n0.899490 0.733092 0.840288 H\n0.100510 0.266908 0.159712 H\n0.274252 0.489545 0.699359 C\n0.725748 0.510455 0.300641 C\n0.221651 0.430992 0.508424 C\n0.778349 0.569008 0.491576 C\n0.321345 0.623418 0.530835 C\n0.678655 0.376582 0.469165 C\n0.368469 0.683806 0.718287 C\n0.631531 0.316194 0.281713 C\n0.216603 0.984997 0.466936 O\n0.783397 0.015003 0.533064 O\n0.310502 0.676693 0.102592 O\n0.689498 0.323307 0.897408 O\n0.969097 0.794295 0.970914 O\n0.030903 0.205705 0.029086 O\n0.753184 0.591055 0.198517 O\n0.246816 0.408945 0.801483 O\n0.124957 0.279780 0.377991 O\n0.875043 0.720220 0.622009 O\n0.351250 0.706108 0.428811 O\n0.648750 0.293892 0.571189 O\n0.450258 0.838364 0.841420 O\n0.549742 0.161636 0.158580 O\n",
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"elements": [
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"density": 2.5562722495241053,
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"formula_full": "Ba2 H12 C8 O14",
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}
]
}