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{
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{
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"structure_string": "Ca2 Ge4 O10\n1.0\n4.450949 3.334636 0.000000\n-4.450949 3.334636 0.000000\n0.000000 2.793317 6.402203\nCa Ge O\n2 4 10\ndirect\n0.328518 0.671482 0.750000 Ca\n0.671482 0.328518 0.250000 Ca\n0.315446 0.684554 0.250000 Ge\n0.684554 0.315446 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.901942 0.308159 0.898561 O\n0.691841 0.098058 0.601439 O\n0.098058 0.691841 0.101439 O\n0.308159 0.901942 0.398561 O\n0.634324 0.750881 0.074813 O\n0.249119 0.365676 0.425187 O\n0.070104 0.929896 0.750000 O\n0.929896 0.070104 0.250000 O\n0.750881 0.634324 0.574813 O\n0.365676 0.249119 0.925187 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.637093786843162,
"density_atomic": 0.0841898031281606,
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"formula_full": "Ca2 Ge4 O10",
"formula_reduced": "CaGe2O5",
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"updated_at": "2021-11-28T01:36:40.878000Z",
"spacegroup": 15
},
{
"id": "mp-775272",
"created_at": "2022-09-04T14:44:50.898788Z",
"structure_string": "Ti1 Fe3 P6 O24\n1.0\n7.796759 -4.370601 0.000000\n7.796759 4.370601 0.000000\n5.346747 0.000000 7.162674\nTi Fe P O\n1 3 6 24\ndirect\n0.140130 0.140130 0.140130 Ti\n0.856976 0.856976 0.856976 Fe\n0.641902 0.641902 0.641902 Fe\n0.357430 0.357430 0.357430 Fe\n0.249222 0.534201 0.966434 P\n0.966434 0.249222 0.534201 P\n0.534201 0.966434 0.249222 P\n0.467655 0.034477 0.747496 P\n0.034477 0.747496 0.467655 P\n0.747496 0.467655 0.034477 P\n0.727839 0.489026 0.863055 O\n0.489026 0.863055 0.727839 O\n0.079067 0.711300 0.937469 O\n0.863055 0.727839 0.489026 O\n0.422654 0.552872 0.790656 O\n0.213037 0.363174 0.006330 O\n0.937469 0.079067 0.711300 O\n0.790656 0.422654 0.552872 O\n0.552872 0.790656 0.422654 O\n0.638962 0.007419 0.771625 O\n0.292049 0.069389 0.920959 O\n0.007419 0.771625 0.638962 O\n0.006330 0.213037 0.363174 O\n0.711300 0.937469 0.079067 O\n0.363174 0.006330 0.213037 O\n0.442438 0.209092 0.575542 O\n0.209092 0.575542 0.442438 O\n0.069389 0.920959 0.292049 O\n0.771625 0.638962 0.007419 O\n0.575542 0.442438 0.209092 O\n0.136700 0.274667 0.508757 O\n0.920959 0.292049 0.069389 O\n0.508757 0.136700 0.274667 O\n0.274667 0.508757 0.136700 O\n",
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"elements": [
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],
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"formula_full": "Ti1 Fe3 P6 O24",
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"updated_at": "2021-11-28T01:36:41.920000Z",
"spacegroup": 146
},
{
"id": "mp-1228450",
"created_at": "2022-09-04T14:44:51.022770Z",
"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n6.156243 0.000000 0.000000\n0.000000 6.223880 0.000000\n0.000000 0.003494 8.712924\nBa Bi Pb O\n4 1 3 12\ndirect\n0.000000 0.504773 0.752545 Ba\n0.500000 0.006160 0.247184 Ba\n0.500000 0.993840 0.752816 Ba\n0.000000 0.495227 0.247455 Ba\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.065423 0.751645 O\n0.500000 0.565475 0.251009 O\n0.500000 0.434525 0.748991 O\n0.000000 0.934577 0.248355 O\n0.251393 0.252444 0.464722 O\n0.749367 0.749440 0.962205 O\n0.251393 0.747556 0.535278 O\n0.749367 0.250560 0.037795 O\n0.250633 0.749440 0.962205 O\n0.748607 0.252444 0.464722 O\n0.250633 0.250560 0.037795 O\n0.748607 0.747556 0.535278 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.059908590961003864,
"volume": 333.84193617604103,
"volume_molar": 10.052215656215278,
"formula_full": "Ba4 Bi1 Pb3 O12",
"formula_reduced": "Ba4Bi(PbO4)3",
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"updated_at": "2021-11-28T01:36:48.964000Z",
"spacegroup": 10
},
{
"id": "mp-1190071",
"created_at": "2022-09-04T14:44:51.240293Z",
"structure_string": "Er12 Ga2 Co4\n1.0\n-4.609500 -4.710532 4.931822\n-4.609500 4.710532 -4.931822\n4.609500 -4.710532 -4.931822\nEr Ga Co\n12 2 4\ndirect\n0.700369 0.267199 0.967568 Er\n0.299631 0.732801 0.032432 Er\n0.700369 0.732801 0.433171 Er\n0.299631 0.267199 0.566829 Er\n0.804260 0.123093 0.318833 Er\n0.804260 0.485427 0.681167 Er\n0.195740 0.876907 0.681167 Er\n0.195740 0.514573 0.318833 Er\n0.599853 0.783140 0.816713 Er\n0.966426 0.783140 0.183287 Er\n0.033574 0.216860 0.816713 Er\n0.400147 0.216860 0.183287 Er\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.874685 0.500000 0.374685 Co\n0.125315 0.500000 0.625315 Co\n0.000000 0.113782 0.113782 Co\n0.000000 0.886218 0.886218 Co\n",
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],
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"density": 9.235320581984638,
"density_atomic": 0.04202244741910612,
"volume": 428.34249563046717,
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"formula_full": "Er12 Ga2 Co4",
"formula_reduced": "Er6GaCo2",
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},
{
"id": "mp-706408",
"created_at": "2022-09-04T14:44:51.521665Z",
"structure_string": "Nd4 P12 H48 O60\n1.0\n11.617379 0.000000 0.000000\n0.000000 8.921407 0.000000\n0.000000 1.035803 12.750366\nNd P H O\n4 12 48 60\ndirect\n0.098425 0.686837 0.300028 Nd\n0.598425 0.313163 0.199972 Nd\n0.901575 0.313163 0.699972 Nd\n0.401575 0.686837 0.800028 Nd\n0.905512 0.414406 0.178445 P\n0.405512 0.585594 0.321555 P\n0.094488 0.585594 0.821555 P\n0.594488 0.414406 0.678445 P\n0.783310 0.462736 0.974447 P\n0.283310 0.537264 0.525553 P\n0.216690 0.537264 0.025553 P\n0.716690 0.462736 0.474447 P\n0.144096 0.328277 0.223820 P\n0.644096 0.671723 0.276180 P\n0.855904 0.671723 0.776180 P\n0.355904 0.328277 0.723820 P\n0.134379 0.946955 0.446052 H\n0.634379 0.053045 0.053948 H\n0.865621 0.053045 0.553948 H\n0.365621 0.946955 0.946052 H\n0.164244 0.034576 0.331481 H\n0.664244 0.965424 0.168519 H\n0.835756 0.965424 0.668519 H\n0.335756 0.034576 0.831481 H\n0.207348 0.383151 0.414788 H\n0.707348 0.616849 0.085212 H\n0.792652 0.616849 0.585212 H\n0.292652 0.383151 0.914788 H\n0.137209 0.767877 0.044980 H\n0.637209 0.232123 0.455020 H\n0.862791 0.232123 0.955020 H\n0.362791 0.767877 0.544980 H\n0.880489 0.684955 0.459916 H\n0.380489 0.315045 0.040084 H\n0.119511 0.315045 0.540084 H\n0.619511 0.684955 0.959916 H\n0.007111 0.711542 0.504304 H\n0.507111 0.288458 0.995696 H\n0.992889 0.288458 0.495696 H\n0.492889 0.711542 0.004304 H\n0.863611 0.831617 0.242008 H\n0.363611 0.168383 0.257992 H\n0.136389 0.168383 0.757992 H\n0.636389 0.831617 0.742008 H\n0.936103 0.928244 0.159055 H\n0.436103 0.071756 0.340945 H\n0.063897 0.071756 0.840945 H\n0.563897 0.928244 0.659055 H\n0.312661 0.917543 0.411742 H\n0.812661 0.082457 0.088258 H\n0.687339 0.082457 0.588258 H\n0.187339 0.917543 0.911742 H\n0.439501 0.856511 0.403695 H\n0.939501 0.143489 0.096305 H\n0.560499 0.143489 0.596305 H\n0.060499 0.856511 0.903695 H\n0.914686 0.008149 0.369805 H\n0.414686 0.991851 0.130195 H\n0.085314 0.991851 0.630195 H\n0.585314 0.008149 0.869805 H\n0.148730 0.838428 0.623631 H\n0.648730 0.161572 0.876369 H\n0.851270 0.161572 0.376369 H\n0.351270 0.838428 0.123631 H\n0.936186 0.551121 0.233203 O\n0.436186 0.448879 0.266797 O\n0.063814 0.448879 0.766797 O\n0.563814 0.551121 0.733203 O\n0.806308 0.317651 0.219511 O\n0.306308 0.682349 0.280489 O\n0.193692 0.682349 0.780489 O\n0.693692 0.317651 0.719511 O\n0.895661 0.453836 0.055477 O\n0.395661 0.546164 0.444523 O\n0.104339 0.546164 0.944523 O\n0.604339 0.453836 0.555477 O\n0.847337 0.321554 0.905760 O\n0.347337 0.678446 0.594240 O\n0.152663 0.678446 0.094240 O\n0.652663 0.321554 0.405760 O\n0.681113 0.368792 0.017935 O\n0.181113 0.631208 0.482065 O\n0.318887 0.631208 0.982065 O\n0.818887 0.368792 0.517935 O\n0.794467 0.558880 0.858179 O\n0.294467 0.441120 0.641821 O\n0.205533 0.441120 0.141821 O\n0.705533 0.558880 0.358179 O\n0.203578 0.179548 0.240950 O\n0.703578 0.820452 0.259050 O\n0.796422 0.820452 0.759050 O\n0.296422 0.179548 0.740950 O\n0.127805 0.417885 0.319204 O\n0.627805 0.582115 0.180796 O\n0.872195 0.582115 0.680796 O\n0.372195 0.417885 0.819204 O\n0.016292 0.299416 0.177817 O\n0.516292 0.700584 0.322183 O\n0.983708 0.700584 0.822183 O\n0.483708 0.299416 0.677817 O\n0.162301 0.934847 0.373280 O\n0.662301 0.065153 0.126720 O\n0.837699 0.065153 0.626720 O\n0.337699 0.934847 0.873280 O\n0.257581 0.368731 0.986680 O\n0.757581 0.631269 0.513320 O\n0.742419 0.631269 0.013320 O\n0.242419 0.368731 0.486680 O\n0.961833 0.716776 0.439563 O\n0.461833 0.283224 0.060437 O\n0.038167 0.283224 0.560437 O\n0.538167 0.716776 0.939563 O\n0.942654 0.871712 0.229174 O\n0.442654 0.128288 0.270826 O\n0.057346 0.128288 0.770826 O\n0.557346 0.871712 0.729174 O\n0.391646 0.924728 0.441501 O\n0.891646 0.075272 0.058499 O\n0.608354 0.075272 0.558499 O\n0.108354 0.924728 0.941501 O\n0.898773 0.087140 0.416684 O\n0.398773 0.912860 0.083316 O\n0.101227 0.912860 0.583316 O\n0.601227 0.087140 0.916684 O\n",
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"formula_full": "Nd4 P12 H48 O60",
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"energy": -780.09567882,
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},
{
"id": "mp-1209439",
"created_at": "2022-09-04T14:44:51.653826Z",
"structure_string": "Rb8 Ta6 O19\n1.0\n-4.906077 4.906077 6.868197\n4.906077 -4.906077 6.868197\n4.906077 4.906077 -6.868197\nRb Ta O\n8 6 19\ndirect\n0.634138 0.441103 0.364527 Rb\n0.365862 0.558897 0.635473 Rb\n0.076576 0.269610 0.635473 Rb\n0.441103 0.076576 0.806965 Rb\n0.923424 0.730390 0.364527 Rb\n0.558897 0.923424 0.193035 Rb\n0.269610 0.634138 0.193035 Rb\n0.730390 0.365862 0.806965 Rb\n0.171004 0.171004 0.000000 Ta\n0.828996 0.828996 0.000000 Ta\n0.220086 0.106147 0.326233 Ta\n0.779914 0.893853 0.673767 Ta\n0.106147 0.779914 0.886061 Ta\n0.893853 0.220086 0.113939 Ta\n0.090421 0.266786 0.357207 O\n0.909579 0.733214 0.642793 O\n0.266786 0.909579 0.176365 O\n0.733214 0.090421 0.823635 O\n0.325204 0.234040 0.271664 O\n0.674796 0.765960 0.728336 O\n0.962376 0.053540 0.728336 O\n0.234040 0.962376 0.908836 O\n0.037624 0.946460 0.271664 O\n0.765960 0.037624 0.091164 O\n0.053540 0.325204 0.091164 O\n0.946460 0.674796 0.908836 O\n0.381171 0.200315 0.581487 O\n0.618829 0.799685 0.418513 O\n0.200315 0.618829 0.819144 O\n0.799685 0.381171 0.180856 O\n0.304821 0.304821 0.000000 O\n0.695179 0.695179 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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