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{
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"structure_string": "Ba2 H4 I4 O14\n1.0\n4.110543 6.751100 0.000000\n-4.110543 6.751100 0.000000\n0.000000 6.076402 6.842577\nBa H I O\n2 4 4 14\ndirect\n0.140657 0.859343 0.250000 Ba\n0.859343 0.140657 0.750000 Ba\n0.708402 0.227358 0.362348 H\n0.772642 0.291598 0.137652 H\n0.291598 0.772642 0.637652 H\n0.227358 0.708402 0.862348 H\n0.346405 0.283992 0.193062 I\n0.716008 0.653595 0.306938 I\n0.653595 0.716008 0.806938 I\n0.283992 0.346405 0.693062 I\n0.809169 0.190831 0.250000 O\n0.190831 0.809169 0.750000 O\n0.224221 0.407384 0.500058 O\n0.592616 0.775779 0.999942 O\n0.775779 0.592616 0.499942 O\n0.407384 0.224221 0.000058 O\n0.571943 0.257959 0.586694 O\n0.742041 0.428057 0.913306 O\n0.428057 0.742041 0.413306 O\n0.257959 0.571943 0.086694 O\n0.200165 0.096890 0.865924 O\n0.903110 0.799835 0.634076 O\n0.799835 0.903110 0.134076 O\n0.096890 0.200165 0.365924 O\n",
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{
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{
"id": "mp-1207279",
"created_at": "2022-09-04T14:48:08.009386Z",
"structure_string": "Yb2 Cl2 F1\n1.0\n5.267235 0.000000 0.000000\n0.000000 5.267235 0.000000\n0.000000 0.000000 12.711411\nYb Cl F\n2 2 1\ndirect\n0.500000 0.500000 0.168880 Yb\n0.500000 0.500000 0.831120 Yb\n0.500000 0.500000 0.639607 Cl\n0.500000 0.500000 0.360393 Cl\n0.500000 0.500000 0.000000 F\n",
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},
{
"id": "mp-1103596",
"created_at": "2022-09-04T14:48:13.038375Z",
"structure_string": "Ce1 Ge4 Rh6\n1.0\n3.614142 -6.259878 0.000000\n3.614142 6.259878 0.000000\n0.000000 0.000000 3.886241\nCe Ge Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.000000 Ge\n0.198178 0.801822 0.500000 Ge\n0.198178 0.396356 0.500000 Ge\n0.603644 0.801822 0.500000 Ge\n0.466784 0.533216 0.000000 Rh\n0.466784 0.933567 0.000000 Rh\n0.066433 0.533216 0.000000 Rh\n0.800482 0.199518 0.500000 Rh\n0.800482 0.600964 0.500000 Rh\n0.399036 0.199518 0.500000 Rh\n",
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"updated_at": "2021-11-28T01:38:35.783000Z",
"spacegroup": 187
},
{
"id": "mp-1213004",
"created_at": "2022-09-04T14:48:08.017930Z",
"structure_string": "Er6 Ru2 I6\n1.0\n0.000000 -4.187900 0.000000\n-8.828796 0.000000 0.743483\n-0.042129 0.000000 -12.175642\nEr Ru I\n6 2 6\ndirect\n0.750000 0.272862 0.606906 Er\n0.250000 0.727138 0.393094 Er\n0.750000 0.881049 0.624074 Er\n0.250000 0.118951 0.375926 Er\n0.750000 0.889024 0.184497 Er\n0.250000 0.110976 0.815503 Er\n0.750000 0.932951 0.405234 Ru\n0.250000 0.067049 0.594766 Ru\n0.750000 0.415687 0.365799 I\n0.250000 0.584313 0.634201 I\n0.750000 0.866560 0.888297 I\n0.250000 0.133440 0.111703 I\n0.750000 0.362098 0.872228 I\n0.250000 0.637902 0.127772 I\n",
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"density_atomic": 0.031089365211854313,
"volume": 450.3147589086775,
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"formula_full": "Er6 Ru2 I6",
"formula_reduced": "Er3RuI3",
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"energy": -71.30587923,
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"updated_at": "2021-11-28T01:38:31.470000Z",
"spacegroup": 11
},
{
"id": "mp-1093620",
"created_at": "2022-09-04T14:48:06.153392Z",
"structure_string": "Ba1 Na1 Au2\n1.0\n-5.920229 6.661220 9.456765\n5.920229 -6.661220 9.456765\n5.920229 6.661220 -9.456765\nBa Na Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.241641 0.241641 Au\n0.000000 0.758359 0.758359 Au\n",
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"spacegroup": 71
},
{
"id": "mp-1224864",
"created_at": "2022-09-04T14:48:06.227189Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n3.006004 6.266680 0.000000\n-3.006004 6.266680 0.000000\n0.000000 2.808722 5.272115\nGa Ag Se S\n2 2 3 1\ndirect\n0.740401 0.503183 0.619459 Ga\n0.496817 0.259599 0.380541 Ga\n0.256577 0.985998 0.137103 Ag\n0.014002 0.743423 0.862897 Ag\n0.842935 0.157065 0.000000 Se\n0.624635 0.874617 0.721230 Se\n0.125383 0.375365 0.278770 Se\n0.409250 0.590750 0.500000 S\n",
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],
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"density": 5.217715597255709,
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"volume": 198.62867396999943,
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"formula_full": "Ga2 Ag2 Se3 S1",
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"energy": -31.97026998,
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{
"id": "mp-1183836",
"created_at": "2022-09-04T14:48:11.222024Z",
"structure_string": "Dy2 Sb6\n1.0\n3.269427 -5.662813 0.000000\n3.269427 5.662813 0.000000\n0.000000 0.000000 5.903147\nDy Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.174128 0.348255 0.250000 Sb\n0.651745 0.825872 0.250000 Sb\n0.174128 0.825872 0.250000 Sb\n0.825872 0.651745 0.750000 Sb\n0.348255 0.174128 0.750000 Sb\n0.825872 0.174128 0.750000 Sb\n",
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"formula_full": "Dy2 Sb6",
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{
"id": "mp-754375",
"created_at": "2022-09-04T14:48:13.646900Z",
"structure_string": "Na1 Ti2 O3\n1.0\n1.528815 -2.647985 0.000000\n1.528815 2.647985 0.000000\n0.000000 0.000000 7.801342\nNa Ti O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.148125 Ti\n0.666667 0.333333 0.851875 Ti\n0.333333 0.666667 0.705632 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.294368 O\n",
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{
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"structure_string": "Nb8 Ag4 O22\n1.0\n12.657832 -3.150491 0.000000\n12.657832 3.150491 0.000000\n11.873685 0.000000 5.400176\nNb Ag O\n8 4 22\ndirect\n0.386139 0.113861 0.750000 Nb\n0.750000 0.386139 0.113861 Nb\n0.113861 0.750000 0.386139 Nb\n0.250000 0.613861 0.886139 Nb\n0.886139 0.250000 0.613861 Nb\n0.613861 0.886139 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.671480 0.671480 0.671480 Ag\n0.171480 0.171480 0.171480 Ag\n0.328520 0.328520 0.328520 Ag\n0.828520 0.828520 0.828520 Ag\n0.745002 0.436248 0.225665 O\n0.225665 0.745002 0.436248 O\n0.436248 0.225665 0.745002 O\n0.725665 0.936248 0.245002 O\n0.245002 0.725665 0.936248 O\n0.936248 0.245002 0.725665 O\n0.254998 0.563752 0.774335 O\n0.774335 0.254998 0.563752 O\n0.563752 0.774335 0.254998 O\n0.274335 0.063752 0.754998 O\n0.754998 0.274335 0.063752 O\n0.063752 0.754998 0.274335 O\n0.998724 0.501276 0.750000 O\n0.750000 0.998724 0.501276 O\n0.501276 0.750000 0.998724 O\n0.250000 0.001276 0.498724 O\n0.498724 0.250000 0.001276 O\n0.001276 0.498724 0.250000 O\n0.593468 0.593468 0.593468 O\n0.093468 0.093468 0.093468 O\n0.406532 0.406532 0.406532 O\n0.906532 0.906532 0.906532 O\n",
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"formula_full": "Nb8 Ag4 O22",
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{
"id": "mp-781624",
"created_at": "2022-09-04T14:48:06.165355Z",
"structure_string": "Zn12 As12 O42\n1.0\n4.291961 10.300871 0.000000\n-4.291961 10.300871 0.000000\n0.000000 1.639034 9.619933\nZn As O\n12 12 42\ndirect\n0.829503 0.201656 0.961903 Zn\n0.846722 0.479595 0.836602 Zn\n0.497000 0.872986 0.791851 Zn\n0.127014 0.503000 0.708149 Zn\n0.520405 0.153278 0.663398 Zn\n0.798344 0.170497 0.538097 Zn\n0.201656 0.829503 0.461903 Zn\n0.479595 0.846722 0.336602 Zn\n0.872986 0.497000 0.291851 Zn\n0.503000 0.127014 0.208149 Zn\n0.153278 0.520405 0.163398 Zn\n0.170497 0.798344 0.038097 Zn\n0.895661 0.904252 0.814773 As\n0.259899 0.222685 0.959753 As\n0.413932 0.450392 0.865953 As\n0.549608 0.586068 0.634047 As\n0.777315 0.740101 0.540247 As\n0.095748 0.104339 0.685227 As\n0.904252 0.895661 0.314773 As\n0.222685 0.259899 0.459753 As\n0.450392 0.413932 0.365953 As\n0.586068 0.549608 0.134047 As\n0.740101 0.777315 0.040247 As\n0.104339 0.095748 0.185227 As\n0.975130 0.957731 0.899901 O\n0.766854 0.908488 0.952182 O\n0.695960 0.715094 0.923244 O\n0.247689 0.581255 0.984152 O\n0.601080 0.295675 0.937571 O\n0.931768 0.253239 0.796249 O\n0.275976 0.957277 0.766191 O\n0.081385 0.392525 0.875838 O\n0.624912 0.634370 0.732030 O\n0.428093 0.084611 0.847277 O\n0.398825 0.601175 0.750000 O\n0.915389 0.571907 0.652723 O\n0.365630 0.375088 0.767970 O\n0.607475 0.918615 0.624162 O\n0.042723 0.724024 0.733809 O\n0.746761 0.068232 0.703751 O\n0.704325 0.398920 0.562429 O\n0.957731 0.975130 0.399901 O\n0.908488 0.766854 0.452182 O\n0.418745 0.752311 0.515848 O\n0.715094 0.695960 0.423244 O\n0.284906 0.304040 0.576756 O\n0.581255 0.247689 0.484152 O\n0.091512 0.233146 0.547818 O\n0.042269 0.024870 0.600099 O\n0.295675 0.601080 0.437571 O\n0.253239 0.931768 0.296249 O\n0.957277 0.275976 0.266191 O\n0.392525 0.081385 0.375838 O\n0.634370 0.624912 0.232030 O\n0.084611 0.428093 0.347277 O\n0.601175 0.398825 0.250000 O\n0.571907 0.915389 0.152723 O\n0.375088 0.365630 0.267970 O\n0.918615 0.607475 0.124162 O\n0.724024 0.042723 0.233809 O\n0.068232 0.746761 0.203751 O\n0.398920 0.704325 0.062429 O\n0.752311 0.418745 0.015848 O\n0.304040 0.284906 0.076756 O\n0.233146 0.091512 0.047818 O\n0.024870 0.042269 0.100099 O\n",
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"energy": -393.35039724,
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"energy_uncorrected": -364.49639724,
"band_gap": 1.8592,
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"updated_at": "2021-11-28T01:38:28.815000Z",
"spacegroup": 15
},
{
"id": "mp-1037661",
"created_at": "2022-09-04T14:48:12.916715Z",
"structure_string": "Li1 Y1 Mg30 O32\n1.0\n8.571460 0.000000 0.000000\n0.000000 8.571460 0.000000\n0.000000 0.000000 8.567591\nLi Y Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259964 0.259964 0.000000 Mg\n0.740036 0.259964 0.000000 Mg\n0.259964 0.740036 0.000000 Mg\n0.740036 0.740036 0.000000 Mg\n0.251841 0.251841 0.500000 Mg\n0.748159 0.251841 0.500000 Mg\n0.251841 0.748159 0.500000 Mg\n0.748159 0.748159 0.500000 Mg\n0.257570 0.000000 0.255759 Mg\n0.742430 0.000000 0.255759 Mg\n0.254207 0.500000 0.247766 Mg\n0.745793 0.500000 0.247766 Mg\n0.257570 0.000000 0.744241 Mg\n0.742430 0.000000 0.744241 Mg\n0.254207 0.500000 0.752234 Mg\n0.745793 0.500000 0.752234 Mg\n0.000000 0.257570 0.255759 Mg\n0.500000 0.254207 0.247766 Mg\n0.000000 0.742430 0.255759 Mg\n0.500000 0.745793 0.247766 Mg\n0.000000 0.257570 0.744241 Mg\n0.500000 0.254207 0.752234 Mg\n0.000000 0.742430 0.744241 Mg\n0.500000 0.745793 0.752234 Mg\n0.000000 0.000000 0.259707 O\n0.500000 0.000000 0.252854 O\n0.000000 0.500000 0.252854 O\n0.500000 0.500000 0.256978 O\n0.000000 0.000000 0.740293 O\n0.500000 0.000000 0.747146 O\n0.000000 0.500000 0.747146 O\n0.500000 0.500000 0.743022 O\n0.249143 0.249143 0.249500 O\n0.750857 0.249143 0.249500 O\n0.249143 0.750857 0.249500 O\n0.750857 0.750857 0.249500 O\n0.249143 0.249143 0.750500 O\n0.750857 0.249143 0.750500 O\n0.249143 0.750857 0.750500 O\n0.750857 0.750857 0.750500 O\n0.258631 0.000000 0.000000 O\n0.741369 0.000000 0.000000 O\n0.244514 0.500000 0.000000 O\n0.755486 0.500000 0.000000 O\n0.250733 0.000000 0.500000 O\n0.749267 0.000000 0.500000 O\n0.248585 0.500000 0.500000 O\n0.751415 0.500000 0.500000 O\n0.000000 0.258631 0.000000 O\n0.500000 0.244514 0.000000 O\n0.000000 0.741369 0.000000 O\n0.500000 0.755486 0.000000 O\n0.000000 0.250733 0.500000 O\n0.500000 0.248585 0.500000 O\n0.000000 0.749267 0.500000 O\n0.500000 0.751415 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Y",
"density": 3.5269955625008795,
"density_atomic": 0.10167440567577253,
"volume": 629.4602813227973,
"volume_molar": 5.922966276492319,
"formula_full": "Li1 Y1 Mg30 O32",
"formula_reduced": "LiYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -409.66183793,
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"energy_uncorrected": -387.67783793,
"band_gap": 4.311299999999999,
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"total_magnetization": 0.0011893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.087000Z",
"spacegroup": 123
}
]
}