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{
"id": "mp-1101885",
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{
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},
{
"id": "mp-976725",
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"structure_string": "Hf3 Au1\n1.0\n4.350654 0.000000 0.000000\n0.000000 4.350654 0.000000\n0.000000 0.000000 4.350654\nHf Au\n3 1\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-22801",
"created_at": "2022-09-04T14:46:22.160884Z",
"structure_string": "Lu4 Si4 Rh4\n1.0\n4.184285 0.000000 0.000000\n0.000000 6.755414 0.000000\n0.000000 0.000000 7.378343\nLu Si Rh\n4 4 4\ndirect\n0.250000 0.003545 0.808942 Lu\n0.750000 0.996455 0.191058 Lu\n0.250000 0.503545 0.691058 Lu\n0.750000 0.496455 0.308942 Lu\n0.250000 0.291200 0.106964 Si\n0.750000 0.708800 0.893036 Si\n0.250000 0.791200 0.393036 Si\n0.750000 0.208800 0.606964 Si\n0.750000 0.844516 0.567659 Rh\n0.250000 0.155484 0.432341 Rh\n0.750000 0.344516 0.932341 Rh\n0.250000 0.655484 0.067659 Rh\n",
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"formula_full": "Lu4 Si4 Rh4",
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{
"id": "mp-1199363",
"created_at": "2022-09-04T14:46:22.189559Z",
"structure_string": "Ba12 Al4 O16\n1.0\n10.646289 0.000000 0.000000\n0.000000 8.282746 0.000000\n0.000000 0.000000 7.356276\nBa Al O\n12 4 16\ndirect\n0.335971 0.526248 0.897762 Ba\n0.835971 0.973752 0.602238 Ba\n0.664029 0.026248 0.102238 Ba\n0.164029 0.473752 0.397762 Ba\n0.664029 0.473752 0.102238 Ba\n0.164029 0.026248 0.397762 Ba\n0.335971 0.973752 0.897762 Ba\n0.835971 0.526248 0.602238 Ba\n0.462934 0.750000 0.404365 Ba\n0.962934 0.750000 0.095635 Ba\n0.537066 0.250000 0.595635 Ba\n0.037066 0.250000 0.904365 Ba\n0.103866 0.750000 0.688947 Al\n0.603866 0.750000 0.811053 Al\n0.896134 0.250000 0.311053 Al\n0.396134 0.250000 0.188947 Al\n0.072084 0.566203 0.804501 O\n0.572083 0.933797 0.695499 O\n0.927917 0.066203 0.195499 O\n0.427916 0.433797 0.304501 O\n0.927917 0.433797 0.195499 O\n0.427916 0.066203 0.304501 O\n0.072084 0.933797 0.804501 O\n0.572083 0.566203 0.695499 O\n0.012309 0.750000 0.482974 O\n0.512309 0.750000 0.017026 O\n0.987691 0.250000 0.517026 O\n0.487691 0.250000 0.982974 O\n0.267112 0.750000 0.627781 O\n0.767112 0.750000 0.872219 O\n0.732888 0.250000 0.372219 O\n0.232888 0.250000 0.127781 O\n",
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"density": 5.1500571219001925,
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"volume": 648.6801519433992,
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"formula_full": "Ba12 Al4 O16",
"formula_reduced": "Ba3AlO4",
"formula_anonymous": "AB3C4",
"energy": -211.41595227,
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"spacegroup": 62
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{
"id": "mp-11112",
"created_at": "2022-09-04T14:46:22.200235Z",
"structure_string": "Tb2 B6 O12\n1.0\n-3.078808 3.914840 4.205106\n3.078808 -3.914840 4.205106\n3.078808 3.914840 -4.205106\nTb B O\n2 6 12\ndirect\n0.750000 0.000000 0.750000 Tb\n0.250000 0.000000 0.250000 Tb\n0.250000 0.500000 0.750000 B\n0.750000 0.500000 0.250000 B\n0.182415 0.801076 0.618661 B\n0.682415 0.563754 0.881339 B\n0.817585 0.198924 0.381339 B\n0.317585 0.436246 0.118661 B\n0.047835 0.243790 0.499415 O\n0.337331 0.901574 0.564243 O\n0.837331 0.773088 0.935757 O\n0.662669 0.098426 0.435757 O\n0.452165 0.451580 0.695955 O\n0.255625 0.756210 0.804045 O\n0.547835 0.548420 0.304045 O\n0.744375 0.243790 0.195955 O\n0.952165 0.756210 0.500585 O\n0.755625 0.451580 0.999415 O\n0.162669 0.226912 0.064243 O\n0.244375 0.548420 0.000585 O\n",
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"density": 4.707213657152496,
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"formula_full": "Tb2 B6 O12",
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{
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"created_at": "2022-09-04T14:46:22.152611Z",
"structure_string": "Mg4 Sb8 O16\n1.0\n3.084217 0.000000 0.000000\n0.000000 9.532008 0.000000\n0.000000 0.000000 13.636642\nMg Sb O\n4 8 16\ndirect\n0.250000 0.209148 0.848466 Mg\n0.750000 0.790852 0.151534 Mg\n0.250000 0.709148 0.651534 Mg\n0.750000 0.290852 0.348466 Mg\n0.750000 0.399408 0.603427 Sb\n0.250000 0.100592 0.103427 Sb\n0.750000 0.899408 0.896573 Sb\n0.250000 0.600592 0.396573 Sb\n0.250000 0.542485 0.851128 Sb\n0.750000 0.457515 0.148872 Sb\n0.250000 0.042485 0.648872 Sb\n0.750000 0.957515 0.351128 Sb\n0.750000 0.882244 0.636392 O\n0.250000 0.117756 0.363608 O\n0.750000 0.382244 0.863608 O\n0.250000 0.617756 0.136392 O\n0.750000 0.053672 0.199389 O\n0.250000 0.946328 0.800611 O\n0.750000 0.553672 0.300611 O\n0.250000 0.446328 0.699389 O\n0.750000 0.602914 0.565953 O\n0.250000 0.397086 0.434047 O\n0.750000 0.102914 0.934047 O\n0.250000 0.897086 0.065953 O\n0.250000 0.841375 0.269387 O\n0.750000 0.158625 0.730613 O\n0.750000 0.658625 0.769387 O\n0.250000 0.341375 0.230613 O\n",
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"spacegroup": 62
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{
"id": "mp-1181816",
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"structure_string": "Mn2 Sn2 O6\n1.0\n2.789257 2.557690 12.840305\n-2.642166 2.888132 5.828997\n-2.403088 -3.707455 -4.162546\nMn Sn O\n2 2 6\ndirect\n0.403660 0.494111 0.073443 Mn\n0.596340 0.505889 0.926557 Mn\n0.761357 0.698488 0.835270 Sn\n0.238643 0.301512 0.164730 Sn\n0.884615 0.484456 0.599827 O\n0.582846 0.172634 0.876661 O\n0.324073 0.488766 0.245973 O\n0.115385 0.515544 0.400173 O\n0.417154 0.827366 0.123339 O\n0.675927 0.511234 0.754027 O\n",
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"formula_full": "Mn2 Sn2 O6",
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{
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{
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"structure_string": "Rb2 Sb1 Au1 I6\n1.0\n0.000000 6.007046 6.007046\n6.007046 0.000000 6.007046\n6.007046 6.007046 0.000000\nRb Sb Au I\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 Sb\n0.500000 0.500000 0.500000 Au\n0.747038 0.252962 0.252962 I\n0.252962 0.252962 0.747038 I\n0.252962 0.747038 0.747038 I\n0.252962 0.747038 0.252962 I\n0.747038 0.252962 0.747038 I\n0.747038 0.747038 0.252962 I\n",
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{
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"structure_string": "K2 Ca2 Mg12\n1.0\n5.500746 0.000000 0.000000\n0.000000 6.886337 0.000000\n0.000000 0.000000 12.066576\nK Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.161973 K\n0.500000 0.000000 0.661973 K\n0.000000 0.500000 0.340208 Ca\n0.000000 0.000000 0.840208 Ca\n0.000000 0.757471 0.080839 Mg\n0.000000 0.242529 0.080839 Mg\n0.000000 0.000000 0.333737 Mg\n0.500000 0.247808 0.417799 Mg\n0.500000 0.752192 0.417799 Mg\n0.500000 0.000000 0.166806 Mg\n0.000000 0.257471 0.580839 Mg\n0.000000 0.742529 0.580839 Mg\n0.000000 0.500000 0.833737 Mg\n0.500000 0.747808 0.917799 Mg\n0.500000 0.252192 0.917799 Mg\n0.500000 0.500000 0.666806 Mg\n",
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],
"chemical_system": "Ca-K-Mg",
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"density_atomic": 0.03500467632665829,
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"volume_molar": 17.203817866511038,
"formula_full": "K2 Ca2 Mg12",
"formula_reduced": "KCaMg6",
"formula_anonymous": "ABC6",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:33.020000Z",
"spacegroup": 38
},
{
"id": "mp-765481",
"created_at": "2022-09-04T14:46:22.168075Z",
"structure_string": "Li8 Ag4 F20\n1.0\n5.220681 0.000000 0.000000\n0.000000 8.231627 0.000000\n0.000000 3.726640 9.463804\nLi Ag F\n8 4 20\ndirect\n0.469314 0.863331 0.872151 Li\n0.030686 0.863331 0.372151 Li\n0.007905 0.647820 0.669229 Li\n0.507905 0.352180 0.830771 Li\n0.492095 0.647820 0.169229 Li\n0.992095 0.352180 0.330771 Li\n0.969314 0.136669 0.627849 Li\n0.530686 0.136669 0.127849 Li\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.654501 0.958916 0.690202 F\n0.179633 0.876335 0.577069 F\n0.225954 0.670924 0.864403 F\n0.845499 0.958916 0.190202 F\n0.790181 0.732319 0.510792 F\n0.320367 0.876335 0.077069 F\n0.793427 0.510011 0.830319 F\n0.274046 0.670924 0.364403 F\n0.293427 0.489989 0.669681 F\n0.709819 0.732319 0.010792 F\n0.290181 0.267681 0.989208 F\n0.706573 0.510011 0.330319 F\n0.725954 0.329076 0.635597 F\n0.206573 0.489989 0.169681 F\n0.679633 0.123665 0.922931 F\n0.209819 0.267681 0.489208 F\n0.154501 0.041084 0.809798 F\n0.774046 0.329076 0.135597 F\n0.820367 0.123665 0.422931 F\n0.345499 0.041084 0.309798 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.5397616567612435,
"density_atomic": 0.07868127715823924,
"volume": 406.70412524752805,
"volume_molar": 7.653842155979012,
"formula_full": "Li8 Ag4 F20",
"formula_reduced": "Li2AgF5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:37:33.543000Z",
"spacegroup": 14
}
]
}