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{
"id": "mp-1205241",
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"structure_string": "Ba28 In8 Cu4 N14\n1.0\n9.450047 0.000000 0.000000\n0.000000 8.186066 0.000000\n-4.616502 0.000000 21.437767\nBa In Cu N\n28 8 4 14\ndirect\n0.251891 0.250991 0.392945 Ba\n0.251891 0.749009 0.392945 Ba\n0.748109 0.749009 0.607055 Ba\n0.748109 0.250991 0.607055 Ba\n0.075396 0.252394 0.191035 Ba\n0.075396 0.747606 0.191035 Ba\n0.924604 0.747606 0.808965 Ba\n0.924604 0.252394 0.808965 Ba\n0.659103 0.266073 0.414521 Ba\n0.659103 0.733927 0.414521 Ba\n0.340897 0.733927 0.585479 Ba\n0.340897 0.266073 0.585479 Ba\n0.327948 0.500000 0.092919 Ba\n0.672052 0.500000 0.907081 Ba\n0.248276 0.500000 0.916214 Ba\n0.751724 0.500000 0.083786 Ba\n0.415462 0.000000 0.288882 Ba\n0.584538 0.000000 0.711118 Ba\n0.330986 0.000000 0.091030 Ba\n0.669014 0.000000 0.908970 Ba\n0.247079 0.000000 0.912403 Ba\n0.752921 0.000000 0.087597 Ba\n0.888931 0.000000 0.307066 Ba\n0.111069 0.000000 0.692934 Ba\n0.000000 0.252494 0.000000 Ba\n0.000000 0.747506 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.364346 0.299359 0.780675 In\n0.364346 0.700641 0.780675 In\n0.635654 0.700641 0.219325 In\n0.635654 0.299359 0.219325 In\n0.438397 0.500000 0.281618 In\n0.561603 0.500000 0.718382 In\n0.858279 0.500000 0.308064 In\n0.141721 0.500000 0.691936 In\n0.500000 0.243917 0.000000 Cu\n0.500000 0.756083 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.302577 0.242595 0.002912 N\n0.302577 0.757405 0.002912 N\n0.697423 0.757405 0.997088 N\n0.697423 0.242595 0.997088 N\n0.297337 0.500000 0.494300 N\n0.702663 0.500000 0.505700 N\n0.046405 0.500000 0.102291 N\n0.953595 0.500000 0.897709 N\n0.472361 0.000000 0.412723 N\n0.527639 0.000000 0.587277 N\n0.145220 0.000000 0.299305 N\n0.854780 0.000000 0.700695 N\n0.052545 0.000000 0.114359 N\n0.947455 0.000000 0.885641 N\n",
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"formula_full": "Ba28 In8 Cu4 N14",
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"spacegroup": 10
},
{
"id": "mp-1216434",
"created_at": "2022-09-04T14:39:25.958401Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
"nsites": 50,
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"formula_full": "Zr8 Ti2 Pb10 O30",
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"updated_at": "2021-11-28T01:34:37.801000Z",
"spacegroup": 1
},
{
"id": "mp-1398571",
"created_at": "2022-09-04T14:39:24.632809Z",
"structure_string": "La2 Ti1 Zn1 O6\n1.0\n4.818854 -2.835664 0.000000\n4.818854 2.835664 0.000000\n3.150202 0.000000 4.619370\nLa Ti Zn O\n2 1 1 6\ndirect\n0.750140 0.750140 0.750140 La\n0.249860 0.249860 0.249860 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.763073 0.321149 0.160698 O\n0.160698 0.763073 0.321149 O\n0.321149 0.160698 0.763073 O\n0.236927 0.678851 0.839302 O\n0.678851 0.839302 0.236927 O\n0.839302 0.236927 0.678851 O\n",
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"density": 6.406798859344368,
"density_atomic": 0.07921158741605198,
"volume": 126.24415601565802,
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"formula_full": "La2 Ti1 Zn1 O6",
"formula_reduced": "La2TiZnO6",
"formula_anonymous": "ABC2D6",
"energy": -82.53161711000001,
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"updated_at": "2021-11-28T01:34:24.154000Z",
"spacegroup": 148
},
{
"id": "mp-1235058",
"created_at": "2022-09-04T14:39:27.520610Z",
"structure_string": "Li1 Ag1 Cl1 O4\n1.0\n4.682528 0.000000 2.703459\n1.560843 4.414730 2.703459\n0.000000 0.000000 5.406918\nLi Ag Cl O\n1 1 1 4\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Cl\n0.111083 0.666752 0.111083 O\n0.111083 0.111083 0.111083 O\n0.666752 0.111083 0.111083 O\n0.111083 0.111083 0.666752 O\n",
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"density_atomic": 0.06262730538208484,
"volume": 111.7723324880974,
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"formula_full": "Li1 Ag1 Cl1 O4",
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"updated_at": "2021-11-28T01:34:30.160000Z",
"spacegroup": 216
},
{
"id": "mp-1196077",
"created_at": "2022-09-04T14:39:24.649273Z",
"structure_string": "Mn2 B20 H52 O16\n1.0\n0.000000 -6.904587 0.000000\n-6.637156 -3.452293 0.000000\n-1.739238 -3.452293 -18.306794\nMn B H O\n2 20 52 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.350260 0.618894 0.343961 B\n0.313115 0.881106 0.156039 B\n0.649740 0.381106 0.656039 B\n0.686885 0.118894 0.843961 B\n0.203773 0.630451 0.277817 B\n0.112041 0.869549 0.222183 B\n0.796227 0.369549 0.722183 B\n0.887959 0.130451 0.777817 B\n0.504908 0.536237 0.263233 B\n0.304378 0.963763 0.236767 B\n0.495092 0.463763 0.736767 B\n0.695622 0.036237 0.763233 B\n0.474022 0.763541 0.298348 B\n0.535911 0.736459 0.201652 B\n0.525978 0.236459 0.701652 B\n0.464089 0.263541 0.798348 B\n0.343650 0.643107 0.187223 B\n0.173980 0.856893 0.312777 B\n0.656350 0.356893 0.812777 B\n0.826020 0.143107 0.687223 B\n0.558365 0.717218 0.054792 H\n0.330375 0.782782 0.445208 H\n0.441635 0.282782 0.945208 H\n0.669625 0.217218 0.554792 H\n0.541320 0.746861 0.970337 H\n0.258518 0.753139 0.529663 H\n0.458680 0.253139 0.029663 H\n0.741482 0.246861 0.470337 H\n0.912491 0.796352 0.417007 H\n0.125850 0.703648 0.082993 H\n0.087509 0.203648 0.582993 H\n0.874150 0.296352 0.917007 H\n0.823442 0.632253 0.440753 H\n0.896449 0.867747 0.059247 H\n0.176558 0.367747 0.559247 H\n0.103551 0.132253 0.940753 H\n0.410921 0.274867 0.367754 H\n0.053542 0.225133 0.132246 H\n0.589079 0.725133 0.632246 H\n0.946458 0.774867 0.867754 H\n0.444185 0.061939 0.350378 H\n0.856502 0.438061 0.149622 H\n0.555815 0.938061 0.649622 H\n0.143498 0.561939 0.850378 H\n0.735790 0.193423 0.094877 H\n0.024090 0.306577 0.405123 H\n0.264210 0.806577 0.905123 H\n0.975910 0.693423 0.594877 H\n0.603291 0.072790 0.132779 H\n0.808860 0.427210 0.367221 H\n0.396709 0.927210 0.867221 H\n0.191140 0.572790 0.632779 H\n0.362028 0.534895 0.404773 H\n0.301697 0.965105 0.095227 H\n0.637972 0.465105 0.595227 H\n0.698303 0.034895 0.904773 H\n0.089833 0.544711 0.288518 H\n0.923063 0.955289 0.211482 H\n0.910167 0.455289 0.711482 H\n0.076937 0.044711 0.788518 H\n0.654130 0.368288 0.261900 H\n0.284317 0.131712 0.238100 H\n0.345870 0.631712 0.738100 H\n0.715683 0.868288 0.761900 H\n0.597819 0.793640 0.326844 H\n0.718303 0.706360 0.173156 H\n0.402181 0.206360 0.673156 H\n0.281697 0.293640 0.826844 H\n0.359002 0.529303 0.145447 H\n0.033753 0.970697 0.354553 H\n0.640998 0.470697 0.854553 H\n0.966247 0.029303 0.645447 H\n0.645019 0.674085 0.007595 O\n0.326699 0.825915 0.492405 O\n0.354981 0.325915 0.992405 O\n0.673301 0.174085 0.507595 O\n0.809232 0.761999 0.453110 O\n0.024340 0.738001 0.046890 O\n0.190768 0.238001 0.546890 O\n0.975660 0.261999 0.953110 O\n0.396013 0.152244 0.389559 O\n0.937816 0.347756 0.110441 O\n0.603987 0.847756 0.610441 O\n0.062184 0.652244 0.889559 O\n0.668175 0.110653 0.085271 O\n0.864099 0.389347 0.414729 O\n0.331825 0.889347 0.914729 O\n0.135901 0.610653 0.585271 O\n",
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],
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"volume": 838.9421723547765,
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"formula_full": "Mn2 B20 H52 O16",
"formula_reduced": "MnB10(H13O4)2",
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"energy": -472.99603223,
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"updated_at": "2021-11-28T01:34:30.038000Z",
"spacegroup": 15
},
{
"id": "mp-1233001",
"created_at": "2022-09-04T14:39:25.967897Z",
"structure_string": "Ba3 Li1 As2 O8\n1.0\n5.743624 0.185997 6.500067\n2.585992 5.131906 6.500067\n0.291332 0.185997 8.669211\nBa Li As O\n3 1 2 8\ndirect\n0.787262 0.787262 0.787262 Ba\n0.220952 0.220952 0.220952 Ba\n0.986628 0.986628 0.986628 Ba\n0.101585 0.101585 0.101585 Li\n0.596035 0.596035 0.596035 As\n0.403520 0.403520 0.403520 As\n0.667848 0.667848 0.667848 O\n0.322961 0.322961 0.322961 O\n0.729564 0.729564 0.251113 O\n0.729564 0.251113 0.729564 O\n0.251113 0.729564 0.729564 O\n0.276638 0.758025 0.276638 O\n0.276638 0.276638 0.758025 O\n0.758025 0.276638 0.276638 O\n",
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"elements": [
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],
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"volume": 238.17810894590474,
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"formula_full": "Ba3 Li1 As2 O8",
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{
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"structure_string": "Ba2 Pr4 Pd2 O10\n1.0\n6.864522 0.000000 0.000000\n0.000000 6.864522 0.000000\n0.000000 0.000000 5.996895\nBa Pr Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673679 0.173679 0.500000 Pr\n0.173679 0.326321 0.500000 Pr\n0.826321 0.673679 0.500000 Pr\n0.326321 0.826321 0.500000 Pr\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140384 0.640384 0.250153 O\n0.859616 0.359616 0.250153 O\n0.359616 0.140384 0.250153 O\n0.640384 0.859616 0.250153 O\n0.140384 0.640384 0.749847 O\n0.640384 0.859616 0.749847 O\n0.859616 0.359616 0.749847 O\n0.359616 0.140384 0.749847 O\n",
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},
{
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"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.509550 4.327156 0.426353\n0.381542 0.751358 10.065556\n5.024491 0.012541 0.194023\nLi Fe Co O\n4 2 4 12\ndirect\n0.064432 0.751669 0.661755 Li\n0.270618 0.249058 0.671077 Li\n0.734708 0.752955 0.359116 Li\n0.916440 0.245405 0.353729 Li\n0.006308 0.999597 0.994981 Fe\n0.498557 0.500292 0.002921 Fe\n0.164898 0.500174 0.668514 Co\n0.666906 0.000546 0.661197 Co\n0.342000 0.998934 0.319745 Co\n0.832595 0.499927 0.334059 Co\n0.108497 0.603598 0.009130 O\n0.309426 0.107795 0.975994 O\n0.702472 0.896468 0.981380 O\n0.883088 0.396293 0.004814 O\n0.009466 0.891015 0.352523 O\n0.179651 0.396254 0.349469 O\n0.467923 0.604300 0.352512 O\n0.633075 0.107943 0.356540 O\n0.965998 0.102954 0.644884 O\n0.391230 0.894106 0.649967 O\n0.539307 0.396988 0.646312 O\n0.812405 0.603729 0.649380 O\n",
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