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{
"id": "mp-557413",
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"structure_string": "Rb8 Mo12 S4 O52\n1.0\n13.683191 0.000000 0.000000\n0.000000 9.603677 0.000000\n0.000000 5.553511 10.206287\nRb Mo S O\n8 12 4 52\ndirect\n0.685943 0.021241 0.042567 Rb\n0.194628 0.467890 0.050710 Rb\n0.305372 0.467890 0.550710 Rb\n0.805372 0.532110 0.949290 Rb\n0.814057 0.021241 0.542567 Rb\n0.694628 0.532110 0.449290 Rb\n0.185943 0.978759 0.457433 Rb\n0.314057 0.978759 0.957433 Rb\n0.515600 0.806908 0.524790 Mo\n0.438646 0.149651 0.200823 Mo\n0.992902 0.458830 0.366200 Mo\n0.984400 0.806908 0.024790 Mo\n0.061354 0.149651 0.700823 Mo\n0.007098 0.541170 0.633800 Mo\n0.484400 0.193092 0.475210 Mo\n0.492902 0.541170 0.133800 Mo\n0.561354 0.850349 0.799177 Mo\n0.015600 0.193092 0.975210 Mo\n0.938646 0.850349 0.299177 Mo\n0.507098 0.458830 0.866200 Mo\n0.333770 0.750199 0.750608 S\n0.666230 0.249801 0.249392 S\n0.166230 0.750199 0.250608 S\n0.833770 0.249801 0.749392 S\n0.856082 0.423029 0.664391 O\n0.126880 0.610183 0.602243 O\n0.398399 0.843220 0.795083 O\n0.313157 0.168745 0.215772 O\n0.464360 0.329983 0.284244 O\n0.101601 0.843220 0.295083 O\n0.601601 0.156780 0.204917 O\n0.638761 0.825035 0.483970 O\n0.541076 0.638733 0.951984 O\n0.143918 0.576971 0.335609 O\n0.356082 0.576971 0.835609 O\n0.359373 0.796854 0.610465 O\n0.964115 0.987088 0.108915 O\n0.626880 0.389817 0.897757 O\n0.640627 0.203146 0.389535 O\n0.186843 0.168745 0.715772 O\n0.643918 0.423029 0.164391 O\n0.550377 0.971842 0.870224 O\n0.373120 0.610183 0.102243 O\n0.524928 0.325324 0.526038 O\n0.140627 0.796854 0.110465 O\n0.898399 0.156780 0.704917 O\n0.454457 0.346590 0.802713 O\n0.768225 0.218037 0.237118 O\n0.535640 0.670017 0.715756 O\n0.449623 0.028158 0.129776 O\n0.475072 0.674676 0.473962 O\n0.813157 0.831255 0.284228 O\n0.041076 0.361267 0.548016 O\n0.268225 0.781963 0.262882 O\n0.231775 0.781963 0.762882 O\n0.731775 0.218037 0.737118 O\n0.954457 0.653410 0.697287 O\n0.458924 0.361267 0.048016 O\n0.949623 0.971842 0.370224 O\n0.535885 0.987088 0.608915 O\n0.861239 0.825035 0.983970 O\n0.859373 0.203146 0.889535 O\n0.873120 0.389817 0.397757 O\n0.545543 0.653410 0.197287 O\n0.975072 0.325324 0.026038 O\n0.361239 0.174965 0.516030 O\n0.138761 0.174965 0.016030 O\n0.464115 0.012912 0.391085 O\n0.964360 0.670017 0.215756 O\n0.045543 0.346590 0.302713 O\n0.035885 0.012912 0.891085 O\n0.686843 0.831255 0.784228 O\n0.050377 0.028158 0.629776 O\n0.958924 0.638733 0.451984 O\n0.035640 0.329983 0.784244 O\n0.024928 0.674676 0.973962 O\n",
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],
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"density_atomic": 0.056665781354714305,
"volume": 1341.1974243195923,
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"formula_full": "Rb8 Mo12 S4 O52",
"formula_reduced": "Rb2Mo3SO13",
"formula_anonymous": "AB2C3D13",
"energy": -568.43707063,
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"updated_at": "2021-11-28T01:36:47.853000Z",
"spacegroup": 14
},
{
"id": "mp-1106055",
"created_at": "2022-09-04T14:39:41.894608Z",
"structure_string": "Rb4 Mo2 S2 O8\n1.0\n-3.094383 -5.359629 0.000000\n3.094383 -5.359629 0.000000\n0.000000 -3.573086 11.791880\nRb Mo S O\n4 2 2 8\ndirect\n0.355078 0.355078 0.934766 Rb\n0.644922 0.644922 0.065234 Rb\n0.225471 0.225471 0.323587 Rb\n0.774529 0.774529 0.676413 Rb\n0.061164 0.061164 0.816509 Mo\n0.938836 0.938836 0.183491 Mo\n0.125973 0.125973 0.622080 S\n0.874027 0.874027 0.377920 S\n0.356208 0.888203 0.867385 O\n0.888203 0.888203 0.867385 O\n0.888203 0.356208 0.867385 O\n0.643792 0.111797 0.132615 O\n0.111797 0.111797 0.132615 O\n0.111797 0.643792 0.132615 O\n0.445335 0.445335 0.663995 O\n0.554665 0.554665 0.336005 O\n",
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"elements": [
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],
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"density_atomic": 0.04090704808101735,
"volume": 391.1306425316154,
"volume_molar": 14.721523655466443,
"formula_full": "Rb4 Mo2 S2 O8",
"formula_reduced": "Rb2MoSO4",
"formula_anonymous": "ABC2D4",
"energy": -96.48036427,
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"updated_at": "2021-11-28T01:34:25.939000Z",
"spacegroup": 166
},
{
"id": "mp-1193927",
"created_at": "2022-09-04T14:45:17.644528Z",
"structure_string": "Rb8 Mo4 S12 O4\n1.0\n7.320360 0.000000 0.000000\n0.000000 9.610020 0.000000\n0.000000 0.000000 11.913106\nRb Mo S O\n8 4 12 4\ndirect\n0.250000 0.454228 0.191562 Rb\n0.250000 0.954228 0.308438 Rb\n0.750000 0.545772 0.808438 Rb\n0.750000 0.045772 0.691562 Rb\n0.250000 0.164223 0.875901 Rb\n0.250000 0.664223 0.624099 Rb\n0.750000 0.835777 0.124099 Rb\n0.750000 0.335777 0.375901 Rb\n0.250000 0.241394 0.548788 Mo\n0.250000 0.741394 0.951212 Mo\n0.750000 0.758606 0.451212 Mo\n0.750000 0.258606 0.048788 Mo\n0.250000 0.018163 0.598139 S\n0.250000 0.518163 0.901861 S\n0.750000 0.981837 0.401861 S\n0.750000 0.481837 0.098139 S\n0.495669 0.343588 0.621689 S\n0.004331 0.843588 0.878311 S\n0.995669 0.656412 0.378311 S\n0.504331 0.156412 0.121689 S\n0.504331 0.656412 0.378311 S\n0.995669 0.156412 0.121689 S\n0.004331 0.343588 0.621689 S\n0.495669 0.843588 0.878311 S\n0.250000 0.257495 0.401139 O\n0.250000 0.757495 0.098861 O\n0.750000 0.742505 0.598861 O\n0.750000 0.242505 0.901139 O\n",
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"elements": [
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"formula_full": "Rb8 Mo4 S12 O4",
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"formula_anonymous": "ABC2D3",
"energy": -156.31931528,
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"updated_at": "2021-11-28T01:36:57.846000Z",
"spacegroup": 62
},
{
"id": "mp-1104440",
"created_at": "2022-09-04T14:43:15.051968Z",
"structure_string": "Rb4 Mo2 S4 O4\n1.0\n3.727507 5.893531 0.000000\n-3.727507 5.893531 0.000000\n0.000000 5.257268 8.729037\nRb Mo S O\n4 2 4 4\ndirect\n0.764868 0.656179 0.665030 Rb\n0.343821 0.235132 0.834970 Rb\n0.235132 0.343821 0.334970 Rb\n0.656179 0.764868 0.165030 Rb\n0.078252 0.921748 0.750000 Mo\n0.921748 0.078252 0.250000 Mo\n0.240092 0.730112 0.935788 S\n0.269888 0.759908 0.564212 S\n0.759908 0.269888 0.064212 S\n0.730112 0.240092 0.435788 S\n0.089103 0.201910 0.673792 O\n0.798090 0.910897 0.826208 O\n0.910897 0.798090 0.326208 O\n0.201910 0.089103 0.173792 O\n",
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"formula_full": "Rb4 Mo2 S4 O4",
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"updated_at": "2021-11-28T01:36:11.737000Z",
"spacegroup": 15
},
{
"id": "mp-1194625",
"created_at": "2022-09-04T14:46:04.068363Z",
"structure_string": "Rb8 Mo12 Se12 O64\n1.0\n13.904715 0.000000 0.000000\n0.000000 8.322690 0.000000\n-0.534215 0.000000 14.049803\nRb Mo Se O\n8 12 12 64\ndirect\n0.094303 0.227993 0.825078 Rb\n0.905697 0.727993 0.674922 Rb\n0.905697 0.772007 0.174922 Rb\n0.094303 0.272007 0.325078 Rb\n0.389337 0.015583 0.326201 Rb\n0.610663 0.515583 0.173799 Rb\n0.610663 0.984417 0.673799 Rb\n0.389337 0.484417 0.826201 Rb\n0.149430 0.784818 0.902554 Mo\n0.850570 0.284818 0.597446 Mo\n0.850570 0.215182 0.097446 Mo\n0.149430 0.715182 0.402554 Mo\n0.358800 0.700582 0.091692 Mo\n0.641200 0.200582 0.408308 Mo\n0.641200 0.299418 0.908308 Mo\n0.358800 0.799418 0.591692 Mo\n0.332102 0.296419 0.095797 Mo\n0.667898 0.796419 0.404203 Mo\n0.667898 0.703581 0.904203 Mo\n0.332102 0.203581 0.595797 Mo\n0.352242 0.978588 0.821355 Se\n0.647758 0.478588 0.678645 Se\n0.647758 0.021412 0.178645 Se\n0.352242 0.521412 0.321355 Se\n0.115656 0.494424 0.070009 Se\n0.884344 0.994424 0.429991 Se\n0.884344 0.505576 0.929991 Se\n0.115656 0.005576 0.570009 Se\n0.172055 0.981284 0.120626 Se\n0.827945 0.481284 0.379374 Se\n0.827945 0.018716 0.879374 Se\n0.172055 0.518716 0.620626 Se\n0.037970 0.850255 0.857552 O\n0.962030 0.350255 0.642448 O\n0.962030 0.149745 0.142448 O\n0.037970 0.649745 0.357552 O\n0.168146 0.599704 0.847930 O\n0.831854 0.099704 0.652070 O\n0.831854 0.400296 0.152070 O\n0.168146 0.900296 0.347930 O\n0.226069 0.930769 0.823881 O\n0.773931 0.430769 0.676119 O\n0.773931 0.069231 0.176119 O\n0.226069 0.569231 0.323881 O\n0.100511 0.697039 0.026171 O\n0.899489 0.197039 0.473829 O\n0.899489 0.302961 0.973829 O\n0.100511 0.802961 0.526171 O\n0.169128 0.991501 0.999836 O\n0.830872 0.491501 0.500164 O\n0.830872 0.008499 0.000164 O\n0.169128 0.508499 0.499836 O\n0.301091 0.733949 0.976816 O\n0.698909 0.233949 0.523184 O\n0.698909 0.266051 0.023184 O\n0.301091 0.766051 0.476816 O\n0.465805 0.801839 0.083788 O\n0.534195 0.301839 0.416212 O\n0.534195 0.198161 0.916212 O\n0.465805 0.698161 0.583788 O\n0.412789 0.486660 0.079215 O\n0.587211 0.986660 0.420785 O\n0.587211 0.513340 0.920785 O\n0.412789 0.013340 0.579215 O\n0.274421 0.866967 0.152586 O\n0.725579 0.366967 0.347414 O\n0.725579 0.133033 0.847414 O\n0.274421 0.633033 0.652586 O\n0.389055 0.834306 0.742560 O\n0.610945 0.334306 0.757440 O\n0.610945 0.165694 0.257440 O\n0.389055 0.665694 0.242560 O\n0.235625 0.509864 0.114755 O\n0.764375 0.009864 0.385245 O\n0.764375 0.490136 0.885245 O\n0.235625 0.990136 0.614755 O\n0.418610 0.150434 0.116664 O\n0.581390 0.650434 0.383336 O\n0.581390 0.849566 0.883336 O\n0.418610 0.349566 0.616664 O\n0.294531 0.270017 0.976798 O\n0.705469 0.770017 0.523202 O\n0.705469 0.729983 0.023202 O\n0.294531 0.229983 0.476798 O\n0.215904 0.173352 0.151253 O\n0.784096 0.673352 0.348747 O\n0.784096 0.826648 0.848747 O\n0.215904 0.326648 0.651253 O\n0.348283 0.149322 0.755289 O\n0.651717 0.649322 0.744711 O\n0.651717 0.850678 0.244711 O\n0.348283 0.350678 0.255289 O\n0.049233 0.505373 0.164582 O\n0.950767 0.005373 0.335418 O\n0.950767 0.494627 0.835418 O\n0.049233 0.994627 0.664582 O\n",
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"volume": 1625.9082886384683,
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"formula_full": "Rb8 Mo12 Se12 O64",
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},
{
"id": "mp-556349",
"created_at": "2022-09-04T14:41:03.533582Z",
"structure_string": "Rb8 Mo4 Se4 O24\n1.0\n6.356143 0.000000 0.000000\n0.000000 7.932641 0.000000\n0.000000 0.000000 14.836497\nRb Mo Se O\n8 4 4 24\ndirect\n0.250000 0.877251 0.464113 Rb\n0.250000 0.377251 0.035887 Rb\n0.750000 0.155729 0.802733 Rb\n0.750000 0.122749 0.535887 Rb\n0.250000 0.344271 0.302733 Rb\n0.750000 0.622749 0.964113 Rb\n0.750000 0.655729 0.697267 Rb\n0.250000 0.844271 0.197267 Rb\n0.250000 0.898842 0.732587 Mo\n0.750000 0.601158 0.232587 Mo\n0.250000 0.398842 0.767413 Mo\n0.750000 0.101158 0.267413 Mo\n0.750000 0.082162 0.063383 Se\n0.250000 0.917838 0.936617 Se\n0.750000 0.582162 0.436617 Se\n0.250000 0.417838 0.563383 Se\n0.973524 0.050329 0.333623 O\n0.950382 0.110729 0.143832 O\n0.049618 0.389271 0.643832 O\n0.750000 0.256042 0.998655 O\n0.250000 0.669825 0.723714 O\n0.049618 0.889271 0.856168 O\n0.526476 0.550329 0.166377 O\n0.026476 0.449671 0.833623 O\n0.549618 0.610729 0.356168 O\n0.526476 0.050329 0.333623 O\n0.250000 0.169825 0.776286 O\n0.250000 0.743958 0.001345 O\n0.026476 0.949671 0.666377 O\n0.450382 0.389271 0.643832 O\n0.250000 0.243958 0.498655 O\n0.473524 0.949671 0.666377 O\n0.750000 0.330175 0.276286 O\n0.750000 0.756042 0.501345 O\n0.473524 0.449671 0.833623 O\n0.950382 0.610729 0.356168 O\n0.973524 0.550329 0.166377 O\n0.549618 0.110729 0.143832 O\n0.450382 0.889271 0.856168 O\n0.750000 0.830175 0.223714 O\n",
"nsites": 40,
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"formula_full": "Rb8 Mo4 Se4 O24",
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"energy": -260.686464,
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},
{
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