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{
"id": "mp-1077372",
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{
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"structure_string": "Zr4 Cu2 Ge8\n1.0\n1.918429 -16.779427 0.000000\n1.918429 16.779427 0.000000\n0.000000 0.000000 3.811973\nZr Cu Ge\n4 2 8\ndirect\n0.322390 0.677610 0.250000 Zr\n0.677610 0.322390 0.750000 Zr\n0.047203 0.952797 0.250000 Zr\n0.952797 0.047203 0.750000 Zr\n0.250094 0.749906 0.750000 Cu\n0.749906 0.250094 0.250000 Cu\n0.886801 0.113199 0.250000 Ge\n0.113199 0.886801 0.750000 Ge\n0.202440 0.797560 0.250000 Ge\n0.797560 0.202440 0.750000 Ge\n0.527176 0.472824 0.750000 Ge\n0.472824 0.527176 0.250000 Ge\n0.387148 0.612852 0.750000 Ge\n0.612852 0.387148 0.250000 Ge\n",
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{
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},
{
"id": "mp-14025",
"created_at": "2022-09-04T14:44:23.809591Z",
"structure_string": "Zr4 Cu2 S8\n1.0\n0.000000 5.224036 5.224036\n5.224036 0.000000 5.224036\n5.224036 5.224036 0.000000\nZr Cu S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.373620 0.373620 0.373620 S\n0.370861 0.876380 0.876380 S\n0.876380 0.876380 0.370861 S\n0.876380 0.370861 0.876380 S\n0.373620 0.373620 0.879139 S\n0.373620 0.879139 0.373620 S\n0.876380 0.876380 0.876380 S\n0.879139 0.373620 0.373620 S\n",
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},
{
"id": "mp-1104732",
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"structure_string": "Zr4 Cu2 Si8\n1.0\n1.853807 -16.522834 0.000000\n1.853807 16.522834 0.000000\n0.000000 0.000000 3.682650\nZr Cu Si\n4 2 8\ndirect\n0.676059 0.323941 0.750000 Zr\n0.323941 0.676059 0.250000 Zr\n0.953380 0.046620 0.750000 Zr\n0.046620 0.953380 0.250000 Zr\n0.250081 0.749919 0.750000 Cu\n0.749919 0.250081 0.250000 Cu\n0.523867 0.476133 0.750000 Si\n0.476133 0.523867 0.250000 Si\n0.388174 0.611826 0.750000 Si\n0.611826 0.388174 0.250000 Si\n0.112137 0.887863 0.750000 Si\n0.887863 0.112137 0.250000 Si\n0.797112 0.202888 0.750000 Si\n0.202888 0.797112 0.250000 Si\n",
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},
{
"id": "mp-1080022",
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"structure_string": "Zr4 Cu4\n1.0\n4.186666 3.292351 0.000000\n-4.186666 3.292351 0.000000\n0.000000 1.135869 5.158556\nZr Cu\n4 4\ndirect\n0.913923 0.913923 0.979190 Zr\n0.414411 0.414411 0.033744 Zr\n0.825999 0.255721 0.407491 Zr\n0.255721 0.825999 0.407491 Zr\n0.706069 0.706069 0.542037 Cu\n0.304066 0.304066 0.568693 Cu\n0.451467 0.951823 0.852910 Cu\n0.951823 0.451467 0.852910 Cu\n",
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"formula_full": "Zr4 Cu4",
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{
"id": "mp-677041",
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"structure_string": "Zr4 Cu4 F12\n1.0\n3.399260 0.000000 0.000000\n-1.499797 5.339876 0.000000\n-0.413325 -2.043861 19.540555\nZr Cu F\n4 4 12\ndirect\n0.637048 0.226536 0.885890 Zr\n0.800791 0.729176 0.639761 Zr\n0.035944 0.224308 0.391869 Zr\n0.279746 0.718281 0.139231 Zr\n0.042214 0.046754 0.975148 Cu\n0.270970 0.568380 0.732781 Cu\n0.511447 0.032497 0.479501 Cu\n0.763531 0.534896 0.227398 Cu\n0.350109 0.927550 0.822808 F\n0.106897 0.355841 0.818962 F\n0.866035 0.449028 0.576159 F\n0.637136 0.563407 0.926847 F\n0.100479 0.944754 0.328829 F\n0.482186 0.865525 0.567988 F\n0.146408 0.062991 0.675207 F\n0.325115 0.425033 0.078916 F\n0.793719 0.372185 0.314473 F\n0.438759 0.542462 0.427842 F\n0.624456 0.049874 0.178738 F\n0.036409 0.861721 0.061053 F\n",
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{
"id": "mp-1103123",
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"structure_string": "Zr4 Cu4 Ge4\n1.0\n6.579847 0.000000 0.000000\n0.000000 3.988663 0.000000\n0.000000 0.000000 7.459876\nZr Cu Ge\n4 4 4\ndirect\n0.014107 0.250000 0.807893 Zr\n0.514107 0.250000 0.692107 Zr\n0.985893 0.750000 0.192107 Zr\n0.485893 0.750000 0.307893 Zr\n0.162974 0.250000 0.426804 Cu\n0.662974 0.250000 0.073196 Cu\n0.837026 0.750000 0.573196 Cu\n0.337026 0.750000 0.926804 Cu\n0.774419 0.250000 0.393119 Ge\n0.274419 0.250000 0.106881 Ge\n0.225581 0.750000 0.606881 Ge\n0.725581 0.750000 0.893119 Ge\n",
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{
"id": "mp-569292",
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"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
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},
{
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"structure_string": "Zr4 Cu4 Si4\n1.0\n3.942479 0.000000 0.000000\n0.000000 6.542583 0.000000\n0.000000 0.000000 7.316079\nZr Cu Si\n4 4 4\ndirect\n0.250000 0.509671 0.693288 Zr\n0.750000 0.490329 0.306712 Zr\n0.250000 0.009671 0.806712 Zr\n0.750000 0.990329 0.193288 Zr\n0.750000 0.830063 0.576202 Cu\n0.250000 0.169937 0.423798 Cu\n0.750000 0.330063 0.923798 Cu\n0.250000 0.669937 0.076202 Cu\n0.250000 0.279667 0.101079 Si\n0.750000 0.720333 0.898921 Si\n0.250000 0.779667 0.398921 Si\n0.750000 0.220333 0.601079 Si\n",
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{
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"structure_string": "Zr4 Cu4 Sn4\n1.0\n4.441649 0.000000 0.000000\n0.000000 6.626929 0.000000\n0.000000 0.000000 7.812745\nZr Cu Sn\n4 4 4\ndirect\n0.250000 0.500602 0.720522 Zr\n0.250000 0.000602 0.779478 Zr\n0.750000 0.499398 0.279478 Zr\n0.750000 0.999398 0.220522 Zr\n0.250000 0.197226 0.415502 Cu\n0.250000 0.697226 0.084498 Cu\n0.750000 0.802774 0.584498 Cu\n0.750000 0.302774 0.915502 Cu\n0.250000 0.773995 0.413078 Sn\n0.250000 0.273995 0.086922 Sn\n0.750000 0.226005 0.586922 Sn\n0.750000 0.726005 0.913078 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Sn"
],
"chemical_system": "Cu-Sn-Zr",
"density": 7.899042621447388,
"density_atomic": 0.052182038780204526,
"volume": 229.96418462193643,
"volume_molar": 11.540639079599405,
"formula_full": "Zr4 Cu4 Sn4",
"formula_reduced": "ZrCuSn",
"formula_anonymous": "ABC",
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"energy_uncorrected": -71.32305199,
"band_gap": 0.0,
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"total_magnetization": 0.0003495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.595000Z",
"spacegroup": 62
},
{
"id": "mp-555139",
"created_at": "2022-09-04T14:47:44.316411Z",
"structure_string": "Zr4 Cu6 H64 O32 F28\n1.0\n10.153702 0.000000 0.000000\n0.000000 10.554837 0.000000\n0.000000 0.363049 11.060262\nZr Cu H O F\n4 6 64 32 28\ndirect\n0.986372 0.175600 0.018832 Zr\n0.486372 0.824400 0.481168 Zr\n0.513628 0.175600 0.518832 Zr\n0.013628 0.824400 0.981168 Zr\n0.382079 0.490605 0.121002 Cu\n0.882079 0.509395 0.378998 Cu\n0.117921 0.490605 0.621002 Cu\n0.000000 0.000000 0.500000 Cu\n0.617921 0.509395 0.878998 Cu\n0.500000 0.000000 0.000000 Cu\n0.312109 0.204950 0.925147 H\n0.123494 0.688986 0.488203 H\n0.862782 0.054059 0.305783 H\n0.608039 0.453549 0.237803 H\n0.097525 0.182396 0.311024 H\n0.402475 0.182396 0.811024 H\n0.137218 0.945941 0.694217 H\n0.752349 0.725533 0.324209 H\n0.291114 0.683939 0.292822 H\n0.362782 0.945941 0.194217 H\n0.208886 0.683939 0.792822 H\n0.722775 0.305172 0.334230 H\n0.796913 0.602646 0.016588 H\n0.747651 0.725533 0.824209 H\n0.296913 0.397354 0.483412 H\n0.612723 0.722523 0.747440 H\n0.489397 0.298648 0.939794 H\n0.012885 0.448863 0.188664 H\n0.562552 0.122652 0.194951 H\n0.167764 0.545969 0.989988 H\n0.791114 0.316061 0.207178 H\n0.391961 0.546451 0.762197 H\n0.697462 0.106043 0.122546 H\n0.197462 0.893957 0.377454 H\n0.376506 0.688986 0.988203 H\n0.687891 0.795050 0.074853 H\n0.937448 0.122652 0.694951 H\n0.733611 0.001997 0.911799 H\n0.766389 0.001997 0.411799 H\n0.252349 0.274467 0.175791 H\n0.332236 0.545969 0.489988 H\n0.708886 0.316061 0.707178 H\n0.203087 0.397354 0.983412 H\n0.667764 0.454031 0.510012 H\n0.876506 0.311014 0.511797 H\n0.387277 0.277477 0.252560 H\n0.266389 0.998003 0.088201 H\n0.832236 0.454031 0.010012 H\n0.437448 0.877348 0.805049 H\n0.187891 0.204950 0.425147 H\n0.512885 0.551137 0.311336 H\n0.623494 0.311014 0.011797 H\n0.112723 0.277477 0.752560 H\n0.247651 0.274467 0.675791 H\n0.989397 0.701352 0.560206 H\n0.812109 0.795050 0.574853 H\n0.062552 0.877348 0.305049 H\n0.703087 0.602646 0.516588 H\n0.510603 0.701352 0.060206 H\n0.487115 0.448863 0.688664 H\n0.637218 0.054059 0.805783 H\n0.222775 0.694828 0.165770 H\n0.777225 0.305172 0.834230 H\n0.802538 0.106043 0.622546 H\n0.302538 0.893957 0.877454 H\n0.887277 0.722523 0.247440 H\n0.233611 0.998003 0.588201 H\n0.108039 0.546451 0.262197 H\n0.891961 0.453549 0.737803 H\n0.277225 0.694828 0.665770 H\n0.987115 0.551137 0.811336 H\n0.902475 0.817604 0.688976 H\n0.597525 0.817604 0.188976 H\n0.010603 0.298648 0.439794 H\n0.356566 0.003987 0.121596 O\n0.969064 0.513169 0.732208 O\n0.050941 0.636630 0.521136 O\n0.404218 0.186062 0.901308 O\n0.449059 0.636630 0.021136 O\n0.336678 0.320737 0.187338 O\n0.469064 0.486831 0.767792 O\n0.550941 0.363370 0.978864 O\n0.836678 0.679263 0.312662 O\n0.530936 0.513169 0.232208 O\n0.742322 0.366077 0.265347 O\n0.242322 0.633923 0.234653 O\n0.904218 0.813938 0.598692 O\n0.856566 0.996013 0.378404 O\n0.259803 0.483331 0.499540 O\n0.095782 0.186062 0.401308 O\n0.030936 0.486831 0.267792 O\n0.257678 0.633923 0.734653 O\n0.899174 0.111801 0.612827 O\n0.740197 0.516669 0.500460 O\n0.757678 0.366077 0.765347 O\n0.163322 0.320737 0.687338 O\n0.600826 0.111801 0.112827 O\n0.143434 0.003987 0.621596 O\n0.759803 0.516669 0.000460 O\n0.643434 0.996013 0.878404 O\n0.240197 0.483331 0.999540 O\n0.100826 0.888199 0.387173 O\n0.595782 0.813938 0.098692 O\n0.663322 0.679263 0.812662 O\n0.949059 0.363370 0.478864 O\n0.399174 0.888199 0.887173 O\n0.009287 0.833729 0.170942 F\n0.135993 0.860561 0.825478 F\n0.703645 0.232344 0.462341 F\n0.035859 0.632060 0.934432 F\n0.535859 0.367940 0.565568 F\n0.296355 0.767656 0.537659 F\n0.796355 0.232344 0.962341 F\n0.382679 0.008418 0.511857 F\n0.990713 0.166271 0.829058 F\n0.635993 0.139439 0.674522 F\n0.464141 0.632060 0.434432 F\n0.364007 0.860561 0.325478 F\n0.884337 0.813688 0.829879 F\n0.164190 0.261750 0.953889 F\n0.203645 0.767656 0.037659 F\n0.617321 0.991582 0.488143 F\n0.964141 0.367940 0.065568 F\n0.115663 0.186312 0.170121 F\n0.117321 0.008418 0.011857 F\n0.384337 0.186312 0.670121 F\n0.864007 0.139439 0.174522 F\n0.882679 0.991582 0.988143 F\n0.835810 0.738250 0.046111 F\n0.335810 0.261750 0.453889 F\n0.509287 0.166271 0.329058 F\n0.615663 0.813688 0.329879 F\n0.664190 0.738250 0.546111 F\n0.490713 0.833729 0.670942 F\n",
"nsites": 134,
"nelements": 5,
"elements": [
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"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Zr",
"density": 2.5981355134694937,
"density_atomic": 0.11304814476397855,
"volume": 1185.3356840111321,
"volume_molar": 5.327058460422328,
"formula_full": "Zr4 Cu6 H64 O32 F28",
"formula_reduced": "Zr2Cu3H32(O8F7)2",
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"energy": -724.62144267,
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"updated_at": "2021-11-28T01:38:17.498000Z",
"spacegroup": 14
}
]
}