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{
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{
"id": "mp-1217858",
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"structure_string": "Ta4 Ti4 Tl4 O20\n1.0\n3.823018 0.000000 0.000000\n0.000000 6.543502 0.000000\n0.000000 0.000000 19.161487\nTa Ti Tl O\n4 4 4 20\ndirect\n0.250000 0.775128 0.894133 Ta\n0.250000 0.275128 0.605867 Ta\n0.750000 0.224872 0.105867 Ta\n0.750000 0.724872 0.394133 Ta\n0.250000 0.318595 0.965454 Ti\n0.250000 0.818595 0.534546 Ti\n0.750000 0.681405 0.034546 Ti\n0.750000 0.181405 0.465454 Ti\n0.250000 0.771189 0.199548 Tl\n0.250000 0.271189 0.300452 Tl\n0.750000 0.228811 0.800452 Tl\n0.750000 0.728811 0.699548 Tl\n0.250000 0.647409 0.008875 O\n0.250000 0.147409 0.491125 O\n0.750000 0.352591 0.991125 O\n0.750000 0.852591 0.508875 O\n0.250000 0.236788 0.077946 O\n0.250000 0.736788 0.422054 O\n0.750000 0.763212 0.922054 O\n0.750000 0.263212 0.577946 O\n0.250000 0.468993 0.883346 O\n0.250000 0.968993 0.616654 O\n0.750000 0.531007 0.116654 O\n0.750000 0.031007 0.383346 O\n0.250000 0.833048 0.801090 O\n0.250000 0.333048 0.698910 O\n0.750000 0.166952 0.198910 O\n0.750000 0.666952 0.301090 O\n0.250000 0.066263 0.928509 O\n0.250000 0.566263 0.571491 O\n0.750000 0.933737 0.071491 O\n0.750000 0.433737 0.428509 O\n",
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"spacegroup": 62
},
{
"id": "mp-1214296",
"created_at": "2022-09-04T14:41:22.269687Z",
"structure_string": "Ba1 Ti1 P2 O8\n1.0\n4.142998 2.628332 -0.302892\n4.142998 -2.628332 -0.302892\n-0.006713 0.000000 -7.841152\nBa Ti P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ti\n0.366654 0.366654 0.794347 P\n0.633346 0.633346 0.205653 P\n0.313622 0.313622 0.611673 O\n0.686378 0.686378 0.388327 O\n0.712951 0.231622 0.820317 O\n0.287049 0.768378 0.179683 O\n0.768378 0.287049 0.179683 O\n0.231622 0.712951 0.820317 O\n0.225963 0.225963 0.934826 O\n0.774037 0.774037 0.065174 O\n",
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"formula_full": "Ba1 Ti1 P2 O8",
"formula_reduced": "BaTi(PO4)2",
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"spacegroup": 12
},
{
"id": "mp-1221508",
"created_at": "2022-09-04T14:46:22.399697Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O25 F1\n1.0\n5.577531 0.000000 0.000000\n-0.084057 7.246890 0.000000\n-1.327053 -0.688198 14.591975\nNa Ti Nb Si P O F\n11 1 2 4 2 25 1\ndirect\n0.492428 0.738090 0.501675 Na\n0.500048 0.260774 0.496244 Na\n0.757342 0.763512 0.921039 Na\n0.242695 0.236466 0.078912 Na\n0.815689 0.518466 0.100683 Na\n0.184389 0.481478 0.899192 Na\n0.290740 0.510614 0.265686 Na\n0.708892 0.489356 0.734717 Na\n0.803534 0.992797 0.132770 Na\n0.196619 0.007224 0.867138 Na\n0.000369 0.000151 0.499880 Na\n0.973834 0.500097 0.507505 Ti\n0.299940 0.991653 0.283607 Nb\n0.700572 0.008386 0.715993 Nb\n0.801328 0.704468 0.315886 Si\n0.200174 0.295429 0.683717 Si\n0.183874 0.719047 0.696240 Si\n0.817577 0.281217 0.303776 Si\n0.312760 0.755341 0.066395 P\n0.687441 0.244560 0.933576 P\n0.587204 0.755879 0.056058 O\n0.412935 0.244047 0.943874 O\n0.841345 0.698292 0.426144 O\n0.164488 0.302040 0.573210 O\n0.170266 0.773465 0.971026 O\n0.829746 0.226515 0.028914 O\n0.257018 0.930748 0.129605 O\n0.743548 0.069291 0.870316 O\n0.539511 0.787940 0.282094 O\n0.461133 0.211655 0.718236 O\n0.949781 0.802598 0.745238 O\n0.050952 0.197413 0.254369 O\n0.234233 0.573618 0.109158 O\n0.765901 0.426441 0.890839 O\n0.796680 0.494016 0.264782 O\n0.204318 0.505946 0.735010 O\n0.684315 0.983484 0.592918 O\n0.315574 0.016108 0.406749 O\n0.433090 0.825131 0.741386 O\n0.567827 0.175087 0.258810 O\n0.015667 0.814254 0.271851 O\n0.984624 0.186187 0.727419 O\n0.161446 0.708775 0.585010 O\n0.842172 0.291786 0.414845 O\n0.738549 0.497536 0.575876 O\n0.277434 0.502626 0.421630 F\n",
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"elements": [
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],
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"density": 3.0401907223657854,
"density_atomic": 0.0779920063492634,
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"formula_full": "Na11 Ti1 Nb2 Si4 P2 O25 F1",
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"energy": -332.33874029,
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},
{
"id": "mp-1219915",
"created_at": "2022-09-04T14:43:13.535797Z",
"structure_string": "Rb2 Ti1 Cr2 Mo6 O24\n1.0\n8.664163 0.000000 0.000000\n-1.466750 8.545331 0.000000\n-1.450534 -1.736038 8.383317\nRb Ti Cr Mo O\n2 1 2 6 24\ndirect\n0.813870 0.814712 0.811565 Rb\n0.186130 0.185288 0.188435 Rb\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.780512 0.318955 0.774193 Mo\n0.774816 0.780508 0.320173 Mo\n0.318776 0.774064 0.779290 Mo\n0.219488 0.681045 0.225807 Mo\n0.225184 0.219492 0.679827 Mo\n0.681224 0.225936 0.220710 Mo\n0.944107 0.309763 0.916160 O\n0.917521 0.943789 0.310316 O\n0.310659 0.918124 0.941851 O\n0.055893 0.690237 0.083840 O\n0.082479 0.056211 0.689684 O\n0.689341 0.081876 0.058149 O\n0.683508 0.116033 0.677372 O\n0.672928 0.680984 0.115046 O\n0.115007 0.676197 0.685065 O\n0.316492 0.883967 0.322628 O\n0.327072 0.319016 0.884954 O\n0.884993 0.323803 0.314935 O\n0.643785 0.422022 0.872101 O\n0.867428 0.644210 0.419891 O\n0.420344 0.865857 0.643314 O\n0.356215 0.577978 0.127899 O\n0.132572 0.355790 0.580109 O\n0.579656 0.134143 0.356686 O\n0.841884 0.437424 0.633922 O\n0.633920 0.841935 0.438306 O\n0.439475 0.632140 0.844861 O\n0.158116 0.562576 0.366078 O\n0.366080 0.158065 0.561694 O\n0.560525 0.367860 0.155139 O\n",
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{
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"created_at": "2022-09-04T14:41:25.062602Z",
"structure_string": "V4 H40 C8 O40\n1.0\n8.929013 0.000000 0.000000\n0.000000 7.229427 0.000000\n0.000000 1.268702 14.073781\nV H C O\n4 40 8 40\ndirect\n0.231710 0.688178 0.988886 V\n0.268290 0.688178 0.488886 V\n0.731710 0.311822 0.511114 V\n0.768290 0.311822 0.011114 V\n0.748605 0.961863 0.954153 H\n0.047296 0.010294 0.743536 H\n0.692999 0.949796 0.565010 H\n0.751395 0.961863 0.454153 H\n0.898958 0.895566 0.754515 H\n0.452704 0.010294 0.243536 H\n0.402164 0.835159 0.848373 H\n0.807001 0.949796 0.065010 H\n0.601042 0.895566 0.254515 H\n0.027385 0.799592 0.620391 H\n0.532564 0.763567 0.640655 H\n0.097836 0.835159 0.348373 H\n0.693645 0.735206 0.685836 H\n0.472615 0.799592 0.120391 H\n0.957231 0.687966 0.538831 H\n0.363671 0.619981 0.828703 H\n0.967436 0.763567 0.140655 H\n0.806355 0.735206 0.185836 H\n0.542769 0.687966 0.038831 H\n0.136329 0.619981 0.328703 H\n0.863671 0.380019 0.671297 H\n0.457231 0.312034 0.961169 H\n0.193645 0.264794 0.814164 H\n0.032564 0.236433 0.859345 H\n0.636329 0.380019 0.171297 H\n0.042769 0.312034 0.461169 H\n0.527385 0.200408 0.879609 H\n0.306355 0.264794 0.314164 H\n0.902164 0.164841 0.651627 H\n0.467436 0.236433 0.359345 H\n0.972615 0.200408 0.379609 H\n0.398958 0.104434 0.745485 H\n0.192999 0.050204 0.934990 H\n0.597836 0.164841 0.151627 H\n0.547296 0.989706 0.756464 H\n0.101042 0.104434 0.245485 H\n0.248605 0.038137 0.545847 H\n0.307001 0.050204 0.434990 H\n0.952704 0.989706 0.256464 H\n0.251395 0.038137 0.045847 H\n0.755587 0.653510 0.895951 C\n0.744413 0.653510 0.395951 C\n0.811232 0.506226 0.830863 C\n0.311232 0.493774 0.669137 C\n0.688768 0.506226 0.330863 C\n0.188768 0.493774 0.169137 C\n0.255587 0.346490 0.604049 C\n0.244413 0.346490 0.104049 C\n0.242388 0.969173 0.987860 O\n0.966759 0.957340 0.706414 O\n0.257612 0.969173 0.487860 O\n0.533241 0.957340 0.206414 O\n0.749717 0.819661 0.864667 O\n0.623405 0.830832 0.657775 O\n0.750283 0.819661 0.364667 O\n0.381214 0.707230 0.878914 O\n0.075607 0.675747 0.929630 O\n0.876595 0.830832 0.157775 O\n0.051165 0.714831 0.571078 O\n0.118786 0.707230 0.378914 O\n0.343814 0.653833 0.626043 O\n0.719216 0.587699 0.981045 O\n0.424393 0.675747 0.429630 O\n0.448835 0.714831 0.071078 O\n0.821780 0.547499 0.743318 O\n0.156186 0.653833 0.126043 O\n0.780784 0.587699 0.481045 O\n0.321780 0.452501 0.756682 O\n0.678220 0.547499 0.243318 O\n0.219216 0.412301 0.518955 O\n0.843814 0.346167 0.873957 O\n0.178220 0.452501 0.256682 O\n0.551165 0.285169 0.928922 O\n0.575607 0.324253 0.570370 O\n0.280784 0.412301 0.018955 O\n0.656186 0.346167 0.373957 O\n0.881214 0.292770 0.621086 O\n0.948835 0.285169 0.428922 O\n0.123405 0.169168 0.842225 O\n0.924393 0.324253 0.070370 O\n0.618786 0.292770 0.121086 O\n0.249717 0.180339 0.635333 O\n0.376595 0.169168 0.342225 O\n0.250283 0.180339 0.135333 O\n0.466759 0.042660 0.793586 O\n0.742388 0.030827 0.512140 O\n0.033241 0.042660 0.293586 O\n0.757612 0.030827 0.012140 O\n",
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},
{
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"created_at": "2022-09-04T14:43:06.655770Z",
"structure_string": "Mn3 Zn1 I8 O24\n1.0\n-5.309782 0.000000 0.000000\n0.016754 11.223589 0.000000\n-0.004916 -5.547276 -9.793915\nMn Zn I O\n3 1 8 24\ndirect\n0.651732 0.239296 0.493153 Mn\n0.149119 0.260020 0.003786 Mn\n0.647478 0.739955 0.996326 Mn\n0.159636 0.760261 0.507046 Zn\n0.235143 0.419961 0.348950 I\n0.739665 0.584343 0.651638 I\n0.225235 0.912544 0.845796 I\n0.726694 0.086541 0.151416 I\n0.747494 0.080301 0.681871 I\n0.241880 0.914314 0.317851 I\n0.247030 0.416975 0.814516 I\n0.748591 0.584409 0.187758 I\n0.424328 0.879795 0.960190 O\n0.924196 0.118760 0.036368 O\n0.383725 0.801915 0.681236 O\n0.886552 0.197456 0.314834 O\n0.386515 0.307248 0.183439 O\n0.887831 0.696452 0.818245 O\n0.918893 0.221042 0.823478 O\n0.418334 0.776759 0.176379 O\n0.941495 0.933592 0.656688 O\n0.435231 0.061510 0.343906 O\n0.373894 0.075949 0.884334 O\n0.873234 0.923578 0.114855 O\n0.424447 0.280167 0.672962 O\n0.928886 0.721029 0.329122 O\n0.365038 0.394291 0.955452 O\n0.865002 0.606779 0.046268 O\n0.434059 0.566031 0.840261 O\n0.933698 0.434224 0.159995 O\n0.377170 0.584162 0.383132 O\n0.881760 0.421261 0.618459 O\n0.449764 0.387618 0.458416 O\n0.954088 0.616068 0.541146 O\n0.863292 0.103980 0.541266 O\n0.358471 0.891415 0.459459 O\n",
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},
{
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