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{
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{
"id": "mp-1103380",
"created_at": "2022-09-04T14:46:37.205038Z",
"structure_string": "Sr1 Tb2 Sc2 O7\n1.0\n2.860698 2.861304 0.000000\n-2.860698 2.861304 0.000000\n0.000000 -2.861304 10.120614\nSr Tb Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.683030 0.683030 0.366059 Tb\n0.316970 0.316970 0.633941 Tb\n0.897269 0.897269 0.794539 Sc\n0.102731 0.102731 0.205461 Sc\n0.000000 0.000000 0.000000 O\n0.788306 0.788306 0.576612 O\n0.211694 0.211694 0.423388 O\n0.386130 0.886130 0.772260 O\n0.113870 0.613870 0.227740 O\n0.613870 0.113870 0.227740 O\n0.886130 0.386130 0.772260 O\n",
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{
"id": "mp-1181658",
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"structure_string": "Ho2 C16 N8 Cl14\n1.0\n8.589114 0.000000 0.000000\n0.000000 9.036713 0.000000\n0.000000 0.000000 14.469407\nHo C N Cl\n2 16 8 14\ndirect\n0.304645 0.500000 0.500000 Ho\n0.695355 0.000000 0.000000 Ho\n0.122585 0.757086 0.671459 C\n0.122585 0.242914 0.328541 C\n0.877415 0.742914 0.171459 C\n0.877415 0.257086 0.828541 C\n0.955371 0.791783 0.531250 C\n0.955371 0.208217 0.468750 C\n0.044629 0.708217 0.031250 C\n0.044629 0.291783 0.968750 C\n0.385856 0.680979 0.851130 C\n0.385856 0.319021 0.148870 C\n0.614144 0.819021 0.351130 C\n0.614144 0.180979 0.648870 C\n0.651033 0.566360 0.830711 C\n0.651033 0.433640 0.169289 C\n0.348967 0.933640 0.330711 C\n0.348967 0.066360 0.669289 C\n0.053104 0.783918 0.599432 N\n0.053104 0.216082 0.400568 N\n0.946896 0.716082 0.099432 N\n0.946896 0.283918 0.900568 N\n0.532788 0.634522 0.844777 N\n0.532788 0.365478 0.155223 N\n0.467212 0.865478 0.344777 N\n0.467212 0.134522 0.655223 N\n0.409986 0.699750 0.604927 Cl\n0.409986 0.300250 0.395073 Cl\n0.590014 0.800250 0.104927 Cl\n0.590014 0.199750 0.895073 Cl\n0.623145 0.636777 0.385281 Cl\n0.623145 0.363223 0.614719 Cl\n0.376855 0.863223 0.885281 Cl\n0.376855 0.136777 0.114719 Cl\n0.111081 0.648665 0.407244 Cl\n0.111081 0.351335 0.592756 Cl\n0.888919 0.851335 0.907244 Cl\n0.888919 0.148665 0.092756 Cl\n0.914143 0.000000 0.500000 Cl\n0.085857 0.500000 0.000000 Cl\n",
"nsites": 40,
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"elements": [
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"Cl"
],
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"density": 1.6714069323348408,
"density_atomic": 0.03561643131111047,
"volume": 1123.0771452254423,
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"formula_full": "Ho2 C16 N8 Cl14",
"formula_reduced": "HoC8N4Cl7",
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"energy": -234.54378113,
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"updated_at": "2021-11-28T01:37:43.035000Z",
"spacegroup": 18
},
{
"id": "mp-1016647",
"created_at": "2022-09-04T14:46:37.212439Z",
"structure_string": "Ba1 Mg6 B1\n1.0\n3.149559 -8.126582 0.000000\n3.149559 8.126582 0.000000\n0.000000 0.000000 3.960970\nBa Mg B\n1 6 1\ndirect\n0.224304 0.775696 0.000000 Ba\n0.187679 0.361674 0.000000 Mg\n0.638326 0.812321 0.000000 Mg\n0.647511 0.352489 0.000000 Mg\n0.290999 0.205248 0.500000 Mg\n0.794752 0.709001 0.500000 Mg\n0.807375 0.192625 0.500000 Mg\n0.409054 0.590946 0.500000 B\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.407464745881098,
"density_atomic": 0.039454883740934615,
"volume": 202.76323845050302,
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"formula_full": "Ba1 Mg6 B1",
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"spacegroup": 38
},
{
"id": "mp-1096526",
"created_at": "2022-09-04T14:46:37.215740Z",
"structure_string": "Cs1 Rb1 I2\n1.0\n-6.805289 7.001317 9.626026\n6.805289 -7.001317 9.626026\n6.805289 7.001317 -9.626026\nCs Rb I\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.243408 0.000000 0.243408 I\n0.756592 0.000000 0.756592 I\n",
"nsites": 4,
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"elements": [
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"density": 0.4273909923639106,
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"volume": 1834.565983400862,
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"formula_full": "Cs1 Rb1 I2",
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"energy": -10.22389663,
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"updated_at": "2021-11-28T01:37:42.462000Z",
"spacegroup": 71
},
{
"id": "mp-1245125",
"created_at": "2022-09-04T14:46:37.218969Z",
"structure_string": "Mo25 O75\n1.0\n12.922234 0.624622 0.306049\n0.650525 12.977589 -0.110104\n0.338933 -0.099749 12.268551\nMo O\n25 75\ndirect\n0.883176 0.644429 0.153387 Mo\n0.874359 0.263004 0.026836 Mo\n0.090696 0.416478 0.721582 Mo\n0.214069 0.239949 0.522522 Mo\n0.162689 0.893665 0.405126 Mo\n0.149971 0.633895 0.529638 Mo\n0.830410 0.382910 0.762644 Mo\n0.684418 0.872536 0.764314 Mo\n0.460740 0.027641 0.123092 Mo\n0.070588 0.001510 0.146202 Mo\n0.254665 0.114792 0.956862 Mo\n0.732194 0.023978 0.107451 Mo\n0.792495 0.116033 0.403412 Mo\n0.922375 0.783551 0.449408 Mo\n0.619319 0.566702 0.243556 Mo\n0.447206 0.583333 0.500468 Mo\n0.264463 0.238844 0.275841 Mo\n0.146840 0.029188 0.649693 Mo\n0.150622 0.583093 0.153659 Mo\n0.502943 0.218928 0.373790 Mo\n0.467037 0.715963 0.862202 Mo\n0.393604 0.058703 0.705210 Mo\n0.633847 0.097820 0.585193 Mo\n0.681194 0.703564 0.511198 Mo\n0.452069 0.455431 0.955445 Mo\n0.802289 0.150556 0.062913 O\n0.720783 0.448970 0.715815 O\n0.191878 0.757574 0.418320 O\n0.906848 0.712901 0.272552 O\n0.546069 0.362937 0.994454 O\n0.776793 0.783856 0.433393 O\n0.918460 0.112391 0.442618 O\n0.232765 0.325681 0.176031 O\n0.011573 0.557097 0.121676 O\n0.867949 0.728852 0.049130 O\n0.757276 0.609357 0.571950 O\n0.256326 0.527308 0.044915 O\n0.368298 0.773409 0.948083 O\n0.135239 0.713704 0.640878 O\n0.452047 0.945747 0.646374 O\n0.219173 0.344521 0.620064 O\n0.945128 0.463076 0.721252 O\n0.893323 0.330539 0.144897 O\n0.526908 0.111882 0.473640 O\n0.172194 0.308433 0.396415 O\n0.176008 0.550350 0.286484 O\n0.326967 0.181136 0.444487 O\n0.630864 0.232231 0.329351 O\n0.488951 0.555174 0.360828 O\n0.075694 0.292572 0.763949 O\n0.412884 0.694208 0.739144 O\n0.225158 0.240380 0.924700 O\n0.725588 0.008774 0.485584 O\n0.803643 0.820136 0.797119 O\n0.853186 0.402164 0.931068 O\n0.977046 0.928809 0.100434 O\n0.003869 0.113521 0.196803 O\n0.716540 0.984737 0.972814 O\n0.095560 0.941979 0.543033 O\n0.770272 0.329686 0.910094 O\n0.755750 0.907706 0.171020 O\n0.415678 0.202237 0.251725 O\n0.395329 0.406250 0.845195 O\n0.204993 0.130034 0.246092 O\n0.573552 0.804272 0.843022 O\n0.509429 0.580681 0.915891 O\n0.367544 0.050112 0.853437 O\n0.993355 0.210811 0.972127 O\n0.243030 0.949431 0.712890 O\n0.112076 0.156070 0.546590 O\n0.412583 0.960935 0.231365 O\n0.145966 0.929547 0.257906 O\n0.661294 0.802517 0.627074 O\n0.454887 0.336554 0.432267 O\n0.269838 0.127797 0.647706 O\n0.114294 0.513286 0.583493 O\n0.540729 0.635117 0.155026 O\n0.298701 0.599299 0.513531 O\n0.620241 0.436907 0.213692 O\n0.052403 0.054395 0.750973 O\n0.138053 0.478464 0.829472 O\n0.152018 0.714725 0.148300 O\n0.760377 0.583162 0.174937 O\n0.277094 0.945312 0.428187 O\n0.351432 0.474669 0.080649 O\n0.494403 0.144068 0.687830 O\n0.157388 0.028907 0.020602 O\n0.918085 0.825649 0.582273 O\n0.490479 0.938115 0.019786 O\n0.592254 0.073561 0.154221 O\n0.855708 0.269408 0.688731 O\n0.353017 0.121724 0.067950 O\n0.664394 0.634283 0.375781 O\n0.667349 0.011679 0.711388 O\n0.019667 0.664444 0.458789 O\n0.705625 0.202785 0.551065 O\n0.494085 0.483268 0.577710 O\n0.525743 0.689851 0.531223 O\n0.991919 0.876626 0.380587 O\n0.790606 0.084711 0.260955 O\n",
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],
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"volume": 2050.9127895475467,
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"formula_full": "Mo25 O75",
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},
{
"id": "mp-1228984",
"created_at": "2022-09-04T14:46:37.220588Z",
"structure_string": "Al1 Cu1 P2 Se6\n1.0\n7.156233 -3.142935 0.000000\n7.156233 3.142935 0.000000\n5.775892 0.000000 5.265813\nAl Cu P Se\n1 1 2 6\ndirect\n0.167241 0.167241 0.167241 Al\n0.832795 0.832795 0.832795 Cu\n0.553300 0.553300 0.553300 P\n0.446099 0.446099 0.446099 P\n0.930782 0.244751 0.564805 Se\n0.564805 0.930782 0.244751 Se\n0.244751 0.564805 0.930782 Se\n0.084806 0.772709 0.402712 Se\n0.402712 0.084806 0.772709 Se\n0.772709 0.402712 0.084806 Se\n",
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"volume_molar": 14.264816917542033,
"formula_full": "Al1 Cu1 P2 Se6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:36.891000Z",
"spacegroup": 146
},
{
"id": "mp-1113660",
"created_at": "2022-09-04T14:46:37.228863Z",
"structure_string": "Rb2 Nd1 Au1 Cl6\n1.0\n0.000000 5.480949 5.480949\n5.480949 0.000000 5.480949\n5.480949 5.480949 0.000000\nRb Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Au\n0.751261 0.248739 0.248739 Cl\n0.248739 0.248739 0.751261 Cl\n0.248739 0.751261 0.751261 Cl\n0.248739 0.751261 0.248739 Cl\n0.751261 0.248739 0.751261 Cl\n0.751261 0.751261 0.248739 Cl\n",
"nsites": 10,
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],
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"density": 3.655167243523852,
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"volume": 329.3042067110702,
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"formula_full": "Rb2 Nd1 Au1 Cl6",
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"energy": -41.25456388,
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"spacegroup": 225
},
{
"id": "mp-1177577",
"created_at": "2022-09-04T14:46:37.246403Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.617992 0.000000 0.000000\n-0.118569 8.791155 0.000000\n-0.347921 -0.022688 11.986829\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.065036 0.486233 0.347695 Li\n0.078887 0.914073 0.690077 Li\n0.180481 0.220557 0.177912 Li\n0.321006 0.722415 0.322736 Li\n0.418796 0.413309 0.809702 Li\n0.435535 0.988983 0.153887 Li\n0.563864 0.015158 0.847089 Li\n0.580623 0.585358 0.191212 Li\n0.679935 0.277009 0.677886 Li\n0.820639 0.778906 0.822591 Li\n0.921154 0.085363 0.309844 Li\n0.935179 0.513136 0.651964 Li\n0.252441 0.035701 0.391977 Mn\n0.748080 0.964775 0.608190 Mn\n0.752075 0.463363 0.891128 Mn\n0.751638 0.027815 0.106815 Mn\n0.244219 0.971986 0.895258 V\n0.245825 0.534840 0.108130 V\n0.254109 0.472171 0.606205 V\n0.745212 0.527261 0.394687 V\n0.043219 0.750391 0.489676 P\n0.113821 0.617700 0.846170 P\n0.116431 0.887238 0.147871 P\n0.384334 0.117838 0.651938 P\n0.385418 0.389191 0.353595 P\n0.456031 0.252584 0.010597 P\n0.543212 0.751145 0.989360 P\n0.616382 0.610660 0.648854 P\n0.615570 0.881855 0.349171 P\n0.883951 0.110608 0.851466 P\n0.883633 0.381118 0.149475 P\n0.956909 0.249797 0.509941 P\n0.051164 0.107151 0.895329 O\n0.044944 0.129884 0.445671 O\n0.054900 0.335191 0.601202 O\n0.055841 0.420104 0.187243 O\n0.101476 0.637268 0.581278 O\n0.125075 0.794136 0.829581 O\n0.139194 0.579468 0.969512 O\n0.130819 0.006049 0.248400 O\n0.176233 0.730302 0.188146 O\n0.188788 0.821216 0.434107 O\n0.229832 0.529079 0.776244 O\n0.236800 0.950062 0.062708 O\n0.266088 0.448786 0.437749 O\n0.267581 0.028641 0.723308 O\n0.311090 0.324172 0.065012 O\n0.326890 0.230015 0.312336 O\n0.362295 0.080283 0.527436 O\n0.372417 0.506067 0.254064 O\n0.372465 0.294251 0.668890 O\n0.399367 0.139977 0.917659 O\n0.445722 0.836252 0.900120 O\n0.446206 0.917451 0.309179 O\n0.448697 0.604937 0.605396 O\n0.451510 0.632635 0.056075 O\n0.546180 0.374543 0.946529 O\n0.553006 0.391577 0.397807 O\n0.554179 0.081688 0.690961 O\n0.549583 0.170409 0.103125 O\n0.601790 0.864305 0.084452 O\n0.628422 0.705389 0.331305 O\n0.629870 0.492035 0.749002 O\n0.636325 0.918212 0.473987 O\n0.672575 0.769734 0.689438 O\n0.686494 0.681331 0.935158 O\n0.732874 0.972823 0.279830 O\n0.734726 0.550784 0.563934 O\n0.763352 0.048969 0.935407 O\n0.769658 0.468548 0.221569 O\n0.811257 0.179775 0.565611 O\n0.829081 0.268223 0.809959 O\n0.870981 0.992671 0.750068 O\n0.862194 0.419325 0.025341 O\n0.875253 0.203086 0.165943 O\n0.899358 0.363067 0.418049 O\n0.942380 0.580282 0.807614 O\n0.945788 0.664535 0.398362 O\n0.954745 0.870185 0.553819 O\n0.950887 0.886588 0.102989 O\n",
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