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{
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{
"id": "mp-754233",
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"structure_string": "Li20 Cr4 O20\n1.0\n-0.000199 4.105516 0.000303\n-4.710099 2.052729 -0.022473\n2.016449 -0.001139 21.502362\nLi Cr O\n20 4 20\ndirect\n0.883802 0.268512 0.128549 Li\n0.383670 0.268001 0.628559 Li\n0.133622 0.768730 0.878562 Li\n0.633785 0.768083 0.378568 Li\n0.464622 0.067915 0.218924 Li\n0.964756 0.067859 0.718877 Li\n0.714661 0.568182 0.968908 Li\n0.214544 0.567309 0.468931 Li\n0.264319 0.469049 0.038150 Li\n0.764154 0.468277 0.538184 Li\n0.514342 0.968934 0.788155 Li\n0.014209 0.968845 0.288172 Li\n0.611513 0.769594 0.088070 Li\n0.111448 0.768896 0.588091 Li\n0.861548 0.269542 0.838044 Li\n0.361450 0.269226 0.338110 Li\n0.112460 0.767428 0.169024 Li\n0.612501 0.767169 0.669058 Li\n0.362484 0.267627 0.919012 Li\n0.862398 0.266852 0.419042 Li\n0.419926 0.017708 0.503571 Cr\n0.171100 0.518474 0.753593 Cr\n0.920155 0.018603 0.003542 Cr\n0.670204 0.518375 0.253574 Cr\n0.510504 0.018639 0.003594 O\n0.010231 0.017762 0.503560 O\n0.761769 0.518436 0.753580 O\n0.260874 0.518392 0.253562 O\n0.933394 0.155742 0.211939 O\n0.433944 0.155604 0.711941 O\n0.183369 0.656063 0.961967 O\n0.683158 0.655233 0.461974 O\n0.820875 0.381236 0.045138 O\n0.320558 0.380433 0.545142 O\n0.071177 0.881263 0.795145 O\n0.570864 0.880955 0.295152 O\n0.075234 0.866205 0.080621 O\n0.575064 0.865472 0.580623 O\n0.325707 0.366016 0.830667 O\n0.825190 0.365836 0.330643 O\n0.672714 0.670823 0.176470 O\n0.173180 0.670761 0.676450 O\n0.922836 0.170983 0.926502 O\n0.422642 0.170186 0.426508 O\n",
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"formula_full": "Li20 Cr4 O20",
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"spacegroup": 5
},
{
"id": "mp-1222412",
"created_at": "2022-09-04T14:41:29.188281Z",
"structure_string": "Li2 B6\n1.0\n-2.914994 -2.914994 0.000000\n-2.914994 2.914994 0.000000\n0.000000 0.000000 -4.358704\nLi B\n2 6\ndirect\n0.500000 0.500000 0.239754 Li\n0.500000 0.500000 0.760246 Li\n0.703923 0.000000 0.000000 B\n0.296077 0.000000 0.000000 B\n0.000000 0.296077 0.000000 B\n0.000000 0.703923 0.000000 B\n0.000000 0.000000 0.298290 B\n0.000000 0.000000 0.701710 B\n",
"nsites": 8,
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"elements": [
"Li",
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],
"chemical_system": "B-Li",
"density": 1.7653301030744222,
"density_atomic": 0.10800087745469952,
"volume": 74.07347225818201,
"volume_molar": 5.576010956509089,
"formula_full": "Li2 B6",
"formula_reduced": "LiB3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:28.695000Z",
"spacegroup": 123
},
{
"id": "mp-1026548",
"created_at": "2022-09-04T14:41:29.194168Z",
"structure_string": "Ba1 Hf1 Mg14\n1.0\n6.590472 -0.005826 0.000000\n-3.300282 5.716255 0.000000\n0.000000 0.000000 10.484140\nBa Hf Mg\n1 1 14\ndirect\n0.163057 0.331528 0.125000 Ba\n0.187378 0.843689 0.125000 Hf\n0.167860 0.333930 0.625000 Mg\n0.164137 0.832068 0.625000 Mg\n0.663881 0.330826 0.125000 Mg\n0.666737 0.336718 0.625000 Mg\n0.663881 0.833055 0.125000 Mg\n0.666737 0.830018 0.625000 Mg\n0.335733 0.155780 0.385609 Mg\n0.335733 0.155780 0.864391 Mg\n0.335733 0.679954 0.385609 Mg\n0.335733 0.679954 0.864391 Mg\n0.818884 0.159442 0.389706 Mg\n0.818884 0.159442 0.860294 Mg\n0.837816 0.668908 0.369905 Mg\n0.837816 0.668908 0.880096 Mg\n",
"nsites": 16,
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"elements": [
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"Hf",
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],
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"density": 2.7597600052333244,
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"formula_full": "Ba1 Hf1 Mg14",
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},
{
"id": "mp-1202739",
"created_at": "2022-09-04T14:41:29.194480Z",
"structure_string": "H24 C8 S4 Br8 N8\n1.0\n7.917840 0.000000 0.000000\n0.000000 7.917840 0.000000\n0.000000 0.000000 13.329236\nH C S Br N\n24 8 4 8 8\ndirect\n0.188604 0.850469 0.628264 H\n0.811396 0.149531 0.128264 H\n0.350469 0.311396 0.378264 H\n0.649531 0.688604 0.878264 H\n0.149531 0.811396 0.871736 H\n0.850469 0.188604 0.371736 H\n0.311396 0.350469 0.621736 H\n0.688604 0.649531 0.121736 H\n0.967581 0.846579 0.595130 H\n0.032419 0.153421 0.095130 H\n0.346579 0.532419 0.345130 H\n0.653421 0.467581 0.845130 H\n0.153421 0.032419 0.904870 H\n0.846579 0.967581 0.404870 H\n0.532419 0.346579 0.654870 H\n0.467581 0.653421 0.154870 H\n0.047938 0.699654 0.686349 H\n0.952062 0.300346 0.186349 H\n0.199654 0.452062 0.436349 H\n0.800346 0.547938 0.936349 H\n0.300346 0.952062 0.813651 H\n0.699654 0.047938 0.313651 H\n0.452062 0.199654 0.563651 H\n0.547938 0.800346 0.063651 H\n0.060212 0.826648 0.654938 C\n0.939788 0.173352 0.154938 C\n0.326648 0.439788 0.404938 C\n0.673352 0.560212 0.904938 C\n0.173352 0.939788 0.845062 C\n0.826648 0.060212 0.345062 C\n0.439788 0.326648 0.595062 C\n0.560212 0.673352 0.095062 C\n0.017636 0.982364 0.750000 S\n0.982364 0.017636 0.250000 S\n0.482364 0.482364 0.500000 S\n0.517636 0.517636 0.000000 S\n0.924621 0.265450 0.625601 Br\n0.075379 0.734550 0.125601 Br\n0.765450 0.575379 0.375601 Br\n0.234550 0.424621 0.875601 Br\n0.734550 0.075379 0.874399 Br\n0.265450 0.924621 0.374399 Br\n0.575379 0.765450 0.624399 Br\n0.424621 0.234550 0.124399 Br\n0.073517 0.168519 0.724124 N\n0.926483 0.831481 0.224124 N\n0.668519 0.426483 0.474124 N\n0.331481 0.573517 0.974124 N\n0.831481 0.926483 0.775876 N\n0.168519 0.073517 0.275876 N\n0.426483 0.668519 0.525876 N\n0.573517 0.331481 0.025876 N\n",
"nsites": 52,
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"elements": [
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"N"
],
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"density_atomic": 0.06222782808951689,
"volume": 835.6389994070851,
"volume_molar": 9.677568613413506,
"formula_full": "H24 C8 S4 Br8 N8",
"formula_reduced": "H6C2S(BrN)2",
"formula_anonymous": "AB2C2D2E6",
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"updated_at": "2021-11-28T01:35:19.802000Z",
"spacegroup": 92
},
{
"id": "mp-1112589",
"created_at": "2022-09-04T14:41:29.199755Z",
"structure_string": "Cs2 Hg1 Pd1 F6\n1.0\n0.000000 4.563794 4.563794\n4.563794 0.000000 4.563794\n4.563794 4.563794 0.000000\nCs Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.757413 0.242587 0.242587 F\n0.242587 0.242587 0.757413 F\n0.242587 0.757413 0.757413 F\n0.242587 0.757413 0.242587 F\n0.757413 0.242587 0.757413 F\n0.757413 0.757413 0.242587 F\n",
"nsites": 10,
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"F"
],
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"volume": 190.11137145139392,
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"formula_full": "Cs2 Hg1 Pd1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -40.33269412,
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{
"id": "mp-764988",
"created_at": "2022-09-04T14:41:29.202372Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.747680 0.000000 0.000000\n-4.839869 -8.477863 0.000000\n-0.107492 0.049652 -14.120814\nLi V P O\n8 6 16 58\ndirect\n0.905845 0.678318 0.055260 Li\n0.776265 0.083959 0.057792 Li\n0.320113 0.228784 0.061914 Li\n0.672427 0.906442 0.444694 Li\n0.329653 0.094911 0.558592 Li\n0.224302 0.906392 0.939457 Li\n0.091266 0.322779 0.938173 Li\n0.999534 0.996853 0.506751 Li\n0.568657 0.000624 0.248181 V\n0.433179 0.999068 0.752001 V\n0.569676 0.567104 0.749202 V\n0.434677 0.439420 0.254796 V\n0.000564 0.564326 0.259547 V\n0.996606 0.434211 0.737607 V\n0.912821 0.680770 0.839915 P\n0.776616 0.695258 0.341475 P\n0.917958 0.220537 0.342884 P\n0.668580 0.336481 0.132701 P\n0.659745 0.332705 0.628199 P\n0.775049 0.093707 0.839396 P\n0.686916 0.911887 0.659256 P\n0.320187 0.233975 0.845809 P\n0.684000 0.767973 0.154802 P\n0.315960 0.089152 0.341692 P\n0.226603 0.907597 0.161123 P\n0.337205 0.669479 0.371417 P\n0.327464 0.659449 0.866911 P\n0.083652 0.781240 0.656772 P\n0.224850 0.306232 0.660841 P\n0.087323 0.319556 0.158321 P\n0.003055 0.800995 0.573700 O\n0.913551 0.657201 0.335944 O\n0.765039 0.756088 0.069941 O\n0.744532 0.657417 0.835612 O\n0.906989 0.523059 0.818284 O\n0.817755 0.483532 0.178469 O\n0.917399 0.381114 0.330342 O\n0.001937 0.246096 0.067194 O\n0.920825 0.262219 0.833044 O\n0.668298 0.481806 0.677478 O\n0.617571 0.536483 0.330004 O\n0.810199 0.329173 0.672238 O\n0.671103 0.344257 0.027387 O\n0.666613 0.341918 0.523676 O\n0.671693 0.185477 0.169199 O\n0.479629 0.381013 0.824936 O\n0.518055 0.334668 0.174397 O\n0.743537 0.083412 0.336324 O\n0.796272 0.003236 0.750207 O\n0.773553 0.980728 0.569778 O\n0.769499 0.016710 0.930684 O\n0.620720 0.100071 0.819507 O\n0.508727 0.186210 0.666174 O\n0.662156 0.915048 0.156667 O\n0.471549 0.089303 0.328026 O\n0.345049 0.260448 0.327417 O\n0.794374 0.793832 0.247302 O\n0.787578 0.792993 0.424737 O\n0.205734 0.197326 0.581784 O\n0.657085 0.740398 0.671498 O\n0.530738 0.911372 0.671200 O\n0.335512 0.083346 0.844022 O\n0.489601 0.813804 0.333436 O\n0.379287 0.899164 0.179063 O\n0.238529 0.996384 0.071584 O\n0.232018 0.022344 0.431731 O\n0.204308 0.995846 0.251178 O\n0.258922 0.916224 0.664419 O\n0.471700 0.656289 0.819369 O\n0.523800 0.618023 0.176942 O\n0.328380 0.813744 0.832864 O\n0.323887 0.646652 0.971879 O\n0.330730 0.658511 0.475696 O\n0.188054 0.671720 0.325858 O\n0.384201 0.460654 0.668692 O\n0.330181 0.518377 0.322766 O\n0.079444 0.740951 0.161857 O\n0.008036 0.798509 0.754986 O\n0.998751 0.753817 0.930955 O\n0.081188 0.619764 0.667047 O\n0.177862 0.514040 0.821251 O\n0.094069 0.477802 0.180235 O\n0.255265 0.339575 0.160269 O\n0.245954 0.246999 0.935929 O\n0.202091 0.213279 0.759933 O\n0.087704 0.345171 0.662656 O\n0.001700 0.206973 0.426291 O\n0.993903 0.203701 0.244353 O\n",
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"formula_full": "Li8 V6 P16 O58",
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{
"id": "mp-1233800",
"created_at": "2022-09-04T14:41:29.215968Z",
"structure_string": "Ca1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000446 -0.001303 6.144028\n6.326404 -0.001797 0.000475\n-0.001798 6.340311 -0.001385\nCa Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.999913 0.000287 0.000540 Ca\n0.724567 0.000035 0.500147 Cu\n0.274927 0.500154 0.999929 Cu\n0.500072 0.500007 0.500021 B\n0.500101 0.999956 0.999953 B\n0.736130 0.620672 0.305548 H\n0.736126 0.379300 0.694679 H\n0.414537 0.202584 0.765727 H\n0.414714 0.797407 0.234163 H\n0.264062 0.305131 0.379390 H\n0.264049 0.694961 0.620472 H\n0.585240 0.765655 0.797091 H\n0.584882 0.234307 0.202986 H\n0.090759 0.000105 0.499283 Cl\n0.909139 0.499641 0.000009 Cl\n0.650458 0.101518 0.151588 O\n0.650736 0.898541 0.848548 O\n0.368525 0.590211 0.674320 O\n0.368493 0.409819 0.325632 O\n0.349377 0.151689 0.898609 O\n0.349600 0.848017 0.101225 O\n0.631798 0.674655 0.410107 O\n0.631792 0.325345 0.590033 O\n",
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{
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}