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{
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{
"id": "mp-766708",
"created_at": "2022-09-04T14:48:05.073733Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n4.972629 0.000000 0.000000\n-0.679237 8.554843 0.000000\n-0.018324 -0.129726 13.189637\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.236284 0.093926 0.127994 Li\n0.235642 0.097791 0.628178 Li\n0.754291 0.274358 0.519386 Li\n0.752461 0.273023 0.243559 Li\n0.765125 0.279189 0.736371 Li\n0.222917 0.352324 0.865242 Li\n0.243645 0.719539 0.977438 Li\n0.245328 0.724392 0.267777 Li\n0.247947 0.727364 0.489268 Li\n0.245637 0.720527 0.766012 Li\n0.763045 0.905403 0.378104 Li\n0.765031 0.901159 0.869963 Li\n0.747716 0.258606 0.993514 Mn\n0.223981 0.340627 0.376695 Mn\n0.779202 0.658714 0.124548 Mn\n0.776706 0.658489 0.625362 Mn\n0.275788 0.408526 0.123666 P\n0.276140 0.408845 0.627811 P\n0.722699 0.590300 0.373887 P\n0.718233 0.589599 0.875191 P\n0.297011 0.033337 0.373538 C\n0.292199 0.037906 0.880354 C\n0.703314 0.966813 0.624660 C\n0.702893 0.965639 0.125444 C\n0.043958 0.069987 0.881250 O\n0.049778 0.068057 0.373449 O\n0.640892 0.112504 0.123167 O\n0.640281 0.111000 0.625490 O\n0.490370 0.145508 0.372546 O\n0.485910 0.150243 0.882582 O\n0.165286 0.310048 0.534378 O\n0.172734 0.311134 0.029652 O\n0.169601 0.310447 0.216079 O\n0.173432 0.312978 0.719774 O\n0.812161 0.421491 0.373069 O\n0.821836 0.423794 0.873065 O\n0.593072 0.423096 0.624999 O\n0.594214 0.419653 0.123018 O\n0.406904 0.577361 0.373661 O\n0.406213 0.575151 0.875860 O\n0.190376 0.578009 0.125978 O\n0.187424 0.578900 0.625976 O\n0.832370 0.689471 0.466351 O\n0.831107 0.688950 0.282160 O\n0.828832 0.689996 0.783997 O\n0.830272 0.689590 0.967948 O\n0.508497 0.856227 0.127574 O\n0.511045 0.853549 0.623734 O\n0.359729 0.888257 0.374706 O\n0.358668 0.893365 0.875162 O\n0.950080 0.932701 0.125377 O\n0.951721 0.932140 0.625033 O\n",
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"formula_full": "Li12 Mn4 P4 C4 O28",
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"spacegroup": 1
},
{
"id": "mp-1182752",
"created_at": "2022-09-04T14:48:05.081092Z",
"structure_string": "Ca4 P12 N4 O36\n1.0\n8.190178 0.000000 -0.212530\n0.000000 14.106227 0.000000\n-0.324353 0.000000 10.110590\nCa P N O\n4 12 4 36\ndirect\n0.269844 0.271199 0.998745 Ca\n0.769844 0.228801 0.498745 Ca\n0.730156 0.728801 0.001255 Ca\n0.230156 0.771199 0.501255 Ca\n0.414716 0.675620 0.235257 P\n0.914716 0.824380 0.735257 P\n0.585284 0.324380 0.764743 P\n0.085284 0.175620 0.264743 P\n0.068793 0.645511 0.231326 P\n0.568793 0.854489 0.731326 P\n0.931207 0.354489 0.768674 P\n0.431207 0.145511 0.268674 P\n0.292353 0.480487 0.230191 P\n0.792353 0.019513 0.730191 P\n0.707647 0.519513 0.769809 P\n0.207647 0.980487 0.269809 P\n0.289110 0.490824 0.489249 N\n0.789110 0.009176 0.989249 N\n0.710890 0.509176 0.510751 N\n0.210890 0.990824 0.010751 N\n0.427236 0.558211 0.212531 O\n0.927236 0.941789 0.712531 O\n0.572764 0.441789 0.787469 O\n0.072764 0.058211 0.287469 O\n0.230254 0.692842 0.170700 O\n0.730254 0.807158 0.670700 O\n0.769746 0.307158 0.829300 O\n0.269746 0.192842 0.329300 O\n0.120985 0.530612 0.222377 O\n0.620985 0.969388 0.722377 O\n0.879015 0.469388 0.777623 O\n0.379015 0.030612 0.277623 O\n0.532233 0.718815 0.147009 O\n0.032233 0.781185 0.647009 O\n0.467767 0.281185 0.852991 O\n0.967767 0.218815 0.352991 O\n0.422446 0.694515 0.380612 O\n0.922446 0.805485 0.880612 O\n0.577554 0.305485 0.619388 O\n0.077554 0.194515 0.119388 O\n0.928195 0.658508 0.133995 O\n0.428195 0.841492 0.633995 O\n0.071805 0.341492 0.866005 O\n0.571805 0.158508 0.366005 O\n0.059059 0.670971 0.373608 O\n0.559059 0.829029 0.873608 O\n0.940941 0.329029 0.626392 O\n0.440941 0.170971 0.126392 O\n0.320013 0.439572 0.382367 O\n0.820013 0.060428 0.882367 O\n0.679987 0.560428 0.617633 O\n0.179987 0.939572 0.117633 O\n0.307438 0.399031 0.140803 O\n0.807438 0.100969 0.640803 O\n0.692562 0.600969 0.859197 O\n0.192562 0.899031 0.359197 O\n",
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"formula_full": "Ca4 P12 N4 O36",
"formula_reduced": "CaP3NO9",
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{
"id": "mp-1237159",
"created_at": "2022-09-04T14:48:05.083579Z",
"structure_string": "Te4 S12 N8\n1.0\n0.000000 0.000000 7.019932\n7.638320 0.000000 0.000000\n0.000000 11.542873 0.000000\nTe S N\n4 12 8\ndirect\n0.109368 0.805075 0.250000 Te\n0.390632 0.305075 0.250000 Te\n0.890632 0.194925 0.750000 Te\n0.609368 0.694925 0.750000 Te\n0.642810 0.041526 0.250000 S\n0.857190 0.541526 0.250000 S\n0.357190 0.958474 0.750000 S\n0.142810 0.458474 0.750000 S\n0.381381 0.509357 0.041206 S\n0.118619 0.009357 0.458794 S\n0.618619 0.490643 0.541206 S\n0.881381 0.990643 0.958794 S\n0.618619 0.490643 0.958794 S\n0.881381 0.990643 0.541206 S\n0.381381 0.509357 0.458794 S\n0.118619 0.009357 0.041206 S\n0.941903 0.637066 0.140815 N\n0.558097 0.137066 0.359185 N\n0.058097 0.362934 0.640815 N\n0.441903 0.862934 0.859185 N\n0.058097 0.362934 0.859185 N\n0.441903 0.862934 0.640815 N\n0.941903 0.637066 0.359185 N\n0.558097 0.137066 0.140815 N\n",
"nsites": 24,
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"elements": [
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"formula_full": "Te4 S12 N8",
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{
"id": "mp-768235",
"created_at": "2022-09-04T14:48:05.083607Z",
"structure_string": "B8 Te4 O20\n1.0\n5.080401 5.138429 0.000000\n-5.080401 5.138429 0.000000\n0.000000 3.613744 9.021870\nB Te O\n8 4 20\ndirect\n0.371388 0.860270 0.869047 B\n0.254409 0.102474 0.004366 B\n0.860270 0.371388 0.369047 B\n0.102474 0.254409 0.504366 B\n0.897526 0.745591 0.495634 B\n0.139730 0.628612 0.630953 B\n0.745591 0.897526 0.995634 B\n0.628612 0.139730 0.130953 B\n0.381009 0.270350 0.673500 Te\n0.270350 0.381009 0.173500 Te\n0.729650 0.618991 0.826500 Te\n0.618991 0.729650 0.326500 Te\n0.444242 0.680938 0.889749 O\n0.395316 0.981268 0.731468 O\n0.680938 0.444242 0.389749 O\n0.272502 0.263696 0.883639 O\n0.785252 0.867247 0.856167 O\n0.981268 0.395316 0.231468 O\n0.916208 0.279309 0.497667 O\n0.720691 0.083792 0.002333 O\n0.263696 0.272502 0.383639 O\n0.867247 0.785252 0.356167 O\n0.132753 0.214748 0.643833 O\n0.736304 0.727498 0.616361 O\n0.279309 0.916208 0.997667 O\n0.083792 0.720691 0.502333 O\n0.018732 0.604684 0.768532 O\n0.214748 0.132753 0.143833 O\n0.727498 0.736304 0.116361 O\n0.319062 0.555758 0.610251 O\n0.604684 0.018732 0.268532 O\n0.555758 0.319062 0.110251 O\n",
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"elements": [
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"density": 3.2322488446135775,
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"volume": 471.03688188028747,
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"formula_full": "B8 Te4 O20",
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"formula_anonymous": "AB2C5",
"energy": -236.88481206,
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{
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"created_at": "2022-09-04T14:48:05.086325Z",
"structure_string": "Ce1 Mg3\n1.0\n0.000000 3.693053 3.693053\n3.693053 0.000000 3.693053\n3.693053 3.693053 0.000000\nCe Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-977561",
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"structure_string": "Li1 Ta1 Ir2\n1.0\n0.000000 3.083409 3.083409\n3.083409 0.000000 3.083409\n3.083409 3.083409 0.000000\nLi Ta Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Li4 Ni2 O4\n1.0\n3.127651 0.000000 0.000000\n-1.563825 2.708625 0.000000\n0.000000 0.000000 10.172747\nLi Ni O\n4 2 4\ndirect\n0.666665 0.333332 0.179156 Li\n0.333334 0.666667 0.820844 Li\n0.333334 0.666667 0.320845 Li\n0.666665 0.333332 0.679156 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333334 0.666667 0.616969 O\n0.666665 0.333332 0.883031 O\n0.333334 0.666667 0.116969 O\n0.666665 0.333332 0.383031 O\n",
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"formula_full": "Li4 Ni2 O4",
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{
"id": "mp-1245959",
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"structure_string": "Mn2 Co6 N6\n1.0\n6.809476 0.240600 0.000000\n-3.190254 5.076531 0.000000\n0.000000 0.000000 3.793682\nMn Co N\n2 6 6\ndirect\n0.663921 0.280062 0.750000 Mn\n0.336079 0.719938 0.250000 Mn\n0.876521 0.701755 0.250000 Co\n0.829097 0.115575 0.250000 Co\n0.378534 0.295211 0.250000 Co\n0.123479 0.298245 0.750000 Co\n0.170903 0.884425 0.750000 Co\n0.621466 0.704789 0.750000 Co\n0.869738 0.611054 0.750000 N\n0.786497 0.071638 0.750000 N\n0.392871 0.265918 0.750000 N\n0.130262 0.388946 0.250000 N\n0.213503 0.928362 0.250000 N\n0.607129 0.734082 0.250000 N\n",
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"formula_full": "Mn2 Co6 N6",
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{
"id": "mp-1222038",
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"structure_string": "Mg1 Cu2 P2 O8\n1.0\n-4.900559 0.000000 0.000000\n1.935626 4.967650 0.000000\n-0.336239 -2.004393 -6.045760\nMg Cu P O\n1 2 2 8\ndirect\n0.719942 0.243613 0.688933 Mg\n0.001302 0.001239 0.003486 Cu\n0.279616 0.774421 0.313010 Cu\n0.359301 0.643999 0.775039 P\n0.639790 0.349896 0.221689 P\n0.387106 0.844946 0.634247 O\n0.614473 0.154929 0.366281 O\n0.666556 0.641115 0.825057 O\n0.333150 0.351703 0.170439 O\n0.234846 0.774575 0.000393 O\n0.764547 0.223410 0.999602 O\n0.152662 0.342362 0.661593 O\n0.846708 0.653793 0.340232 O\n",
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{
"id": "mp-1186212",
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"structure_string": "Np6 Au2\n1.0\n6.668029 0.000000 0.000000\n-3.334013 5.774680 0.000000\n0.000000 0.000000 4.106795\nNp Au\n6 2\ndirect\n0.150005 0.300010 0.250000 Np\n0.699991 0.849995 0.250000 Np\n0.150005 0.849995 0.250000 Np\n0.849997 0.699989 0.749999 Np\n0.300012 0.150006 0.749999 Np\n0.849994 0.150006 0.749999 Np\n0.333333 0.666667 0.749999 Au\n0.666667 0.333333 0.250000 Au\n",
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},
{
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"created_at": "2022-09-04T14:48:05.107845Z",
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],
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{
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}
]
}