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{
"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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"elements": [
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],
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"density": 3.8875800334730006,
"density_atomic": 0.05904392066319446,
"volume": 1625.9082886384683,
"volume_molar": 10.199425601074548,
"formula_full": "Rb8 Mo12 Se12 O64",
"formula_reduced": "Rb2Mo3Se3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -665.80237648,
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"updated_at": "2021-11-28T01:37:16.581000Z",
"spacegroup": 14
},
{
"id": "mp-24108",
"created_at": "2022-09-04T14:46:04.069124Z",
"structure_string": "Rb4 Cr4 H96 S8 O80\n1.0\n12.400272 0.000000 0.000000\n0.000000 12.400272 0.000000\n0.000000 0.000000 12.400272\nRb Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.789921 0.474707 0.051514 H\n0.289921 0.025293 0.948485 H\n0.210079 0.974707 0.448486 H\n0.025293 0.948485 0.289921 H\n0.448486 0.210079 0.974707 H\n0.948485 0.289921 0.025293 H\n0.474707 0.051514 0.789921 H\n0.051514 0.789921 0.474707 H\n0.974707 0.448486 0.210079 H\n0.525293 0.551515 0.710079 H\n0.551515 0.710079 0.525293 H\n0.710079 0.525293 0.551515 H\n0.210079 0.525293 0.948485 H\n0.710079 0.974707 0.051514 H\n0.789921 0.025293 0.551515 H\n0.974707 0.051514 0.710079 H\n0.551515 0.789921 0.025293 H\n0.051514 0.710079 0.974707 H\n0.525293 0.948485 0.210079 H\n0.948485 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H\n0.325838 0.285363 0.881196 H\n0.714637 0.381196 0.174162 H\n0.881196 0.325838 0.285363 H\n0.381196 0.174162 0.714637 H\n0.785363 0.618804 0.674162 H\n0.618804 0.674162 0.785363 H\n0.285363 0.881196 0.325838 H\n0.214637 0.118804 0.825838 H\n0.118804 0.825838 0.214637 H\n0.306628 0.463023 0.579566 H\n0.190436 0.309564 0.690436 S\n0.309564 0.690436 0.190436 S\n0.690436 0.190436 0.309564 S\n0.809564 0.809564 0.809564 S\n0.809564 0.690436 0.309564 S\n0.690436 0.309564 0.809564 S\n0.309564 0.809564 0.690436 S\n0.190436 0.190436 0.190436 S\n0.840177 0.491592 0.988143 O\n0.340177 0.008408 0.011857 O\n0.159823 0.991592 0.511857 O\n0.008408 0.011857 0.340177 O\n0.511857 0.159823 0.991592 O\n0.011857 0.340177 0.008408 O\n0.491592 0.988143 0.840177 O\n0.988143 0.840177 0.491592 O\n0.991592 0.511857 0.159823 O\n0.508408 0.488143 0.659823 O\n0.488143 0.659823 0.508408 O\n0.659823 0.508408 0.488143 O\n0.159823 0.508408 0.011857 O\n0.659823 0.991592 0.988143 O\n0.840177 0.008408 0.488143 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"formula_full": "Rb4 Cr4 H96 S8 O80",
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},
{
"id": "mp-1017033",
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"structure_string": "Hf2 Mg12 W2\n1.0\n4.917337 0.000000 0.000000\n0.000000 6.093239 0.000000\n0.000000 0.000000 11.128415\nHf Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.197759 Hf\n0.500000 0.000000 0.697759 Hf\n0.000000 0.746578 0.073949 Mg\n0.000000 0.253422 0.073949 Mg\n0.000000 0.000000 0.326461 Mg\n0.500000 0.257084 0.427409 Mg\n0.500000 0.742916 0.427409 Mg\n0.500000 0.000000 0.169961 Mg\n0.000000 0.246578 0.573949 Mg\n0.000000 0.753422 0.573949 Mg\n0.000000 0.500000 0.826461 Mg\n0.500000 0.757084 0.927409 Mg\n0.500000 0.242916 0.927409 Mg\n0.500000 0.500000 0.669961 Mg\n0.000000 0.500000 0.303103 W\n0.000000 0.000000 0.803103 W\n",
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{
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{
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"structure_string": "Li4 Ti3 V1 O8\n1.0\n5.262837 -2.956326 0.000000\n5.262837 2.956326 0.000000\n3.602161 0.000000 4.843733\nLi Ti V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 V\n0.249483 0.766811 0.249483 O\n0.750517 0.750517 0.233189 O\n0.244831 0.244831 0.244831 O\n0.766811 0.249483 0.249483 O\n0.233189 0.750517 0.750517 O\n0.249483 0.249483 0.766811 O\n0.750517 0.233189 0.750517 O\n0.755169 0.755169 0.755169 O\n",
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],
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"formula_full": "Li4 Ti3 V1 O8",
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},
{
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