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{
"id": "mp-1233905",
"created_at": "2022-09-04T14:40:07.656592Z",
"structure_string": "Mg1 V4 Ge4 O16\n1.0\n4.330855 0.017238 -0.297884\n0.027865 4.615321 0.174958\n0.862772 0.414318 12.863276\nMg V Ge O\n1 4 4 16\ndirect\n0.636712 0.951388 0.568060 Mg\n0.145810 0.527785 0.559971 V\n0.500896 0.762907 0.070201 V\n0.493991 0.285264 0.947084 V\n0.031527 0.178128 0.395887 V\n0.002723 0.818941 0.829056 Ge\n0.534871 0.353062 0.731637 Ge\n0.515730 0.714882 0.300419 Ge\n0.998129 0.247911 0.168851 Ge\n0.227799 0.038974 0.281938 O\n0.277858 0.507931 0.405271 O\n0.243547 0.092360 0.061742 O\n0.151768 0.032718 0.538098 O\n0.280283 0.567519 0.180817 O\n0.268649 0.136824 0.829526 O\n0.215122 0.626765 0.715927 O\n0.252515 0.617396 0.945114 O\n0.756815 0.437301 0.061587 O\n0.787850 0.395406 0.286374 O\n0.729913 0.912457 0.180663 O\n0.744090 0.491881 0.836651 O\n0.711252 0.898958 0.410060 O\n0.752126 0.964924 0.945274 O\n0.638707 0.478410 0.592815 O\n0.757568 0.015465 0.718087 O\n",
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{
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"structure_string": "Ti2 Ru1 Rh1\n1.0\n0.000000 3.098217 3.098217\n3.098217 0.000000 3.098217\n3.098217 3.098217 0.000000\nTi Ru Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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"formula_full": "Ti2 Ru1 Rh1",
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"energy": -35.3730207,
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"updated_at": "2021-11-28T01:34:48.245000Z",
"spacegroup": 225
},
{
"id": "mp-1041676",
"created_at": "2022-09-04T14:40:07.690659Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n6.464637 -3.243631 0.000000\n6.464637 3.243631 0.000000\n4.837145 0.000000 5.377239\nZn Sn O\n2 4 8\ndirect\n0.087534 0.087534 0.087534 Zn\n0.912466 0.912466 0.912466 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.723822 0.723822 0.723822 O\n0.762273 0.285838 0.762273 O\n0.285838 0.762273 0.762273 O\n0.237727 0.237727 0.714162 O\n0.714162 0.237727 0.237727 O\n0.237727 0.714162 0.237727 O\n0.762273 0.762273 0.285838 O\n0.276178 0.276178 0.276178 O\n",
"nsites": 14,
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],
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"density": 5.402253906109667,
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"volume": 225.50954122284304,
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"formula_full": "Zn2 Sn4 O8",
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"formula_anonymous": "AB2C4",
"energy": -81.12134513999999,
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"updated_at": "2021-11-28T01:34:53.677000Z",
"spacegroup": 166
},
{
"id": "mp-554800",
"created_at": "2022-09-04T14:40:07.731372Z",
"structure_string": "La1 Mn7 O12\n1.0\n-3.795724 3.795724 3.795724\n3.795724 -3.795724 3.795724\n3.795724 3.795724 -3.795724\nLa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.516509 0.691923 0.824586 O\n0.308077 0.824586 0.132664 O\n0.175414 0.867336 0.691923 O\n0.867336 0.691923 0.175414 O\n0.308077 0.175414 0.483491 O\n0.824586 0.132664 0.308077 O\n0.824586 0.516509 0.691923 O\n0.691923 0.824586 0.516509 O\n0.691923 0.175414 0.867336 O\n0.483491 0.308077 0.175414 O\n0.175414 0.483491 0.308077 O\n0.132664 0.308077 0.824586 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Mn-O",
"density": 5.431169663504816,
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"volume": 218.74788816569304,
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"formula_full": "La1 Mn7 O12",
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"updated_at": "2021-11-28T01:34:49.912000Z",
"spacegroup": 204
},
{
"id": "mp-1098708",
"created_at": "2022-09-04T14:40:07.562013Z",
"structure_string": "Ce8 Se16\n1.0\n7.426374 0.000000 0.000000\n0.000000 7.971824 0.000000\n0.000000 0.000000 13.564154\nCe Se\n8 16\ndirect\n0.368228 0.890871 0.629343 Ce\n0.631772 0.609129 0.129343 Ce\n0.131772 0.390871 0.370657 Ce\n0.868228 0.109129 0.870657 Ce\n0.631772 0.109129 0.370657 Ce\n0.368228 0.390871 0.870657 Ce\n0.868228 0.609129 0.629343 Ce\n0.131772 0.890871 0.129343 Ce\n0.681739 0.847227 0.510325 Se\n0.318261 0.652773 0.010325 Se\n0.818261 0.347227 0.489675 Se\n0.181739 0.152773 0.989675 Se\n0.318261 0.152773 0.489675 Se\n0.681739 0.347227 0.989675 Se\n0.181739 0.652773 0.510325 Se\n0.818261 0.847227 0.010325 Se\n0.030251 0.884849 0.729000 Se\n0.969749 0.615151 0.229000 Se\n0.469749 0.384849 0.271000 Se\n0.530251 0.115151 0.771000 Se\n0.969749 0.115151 0.271000 Se\n0.030251 0.384849 0.771000 Se\n0.530251 0.615151 0.729000 Se\n0.469749 0.884849 0.229000 Se\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.930382119776607,
"density_atomic": 0.029887116123028065,
"volume": 803.0216064074501,
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"formula_full": "Ce8 Se16",
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"formula_anonymous": "AB2",
"energy": -146.80308441,
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"updated_at": "2021-11-28T01:34:49.614000Z",
"spacegroup": 61
},
{
"id": "mp-11733",
"created_at": "2022-09-04T14:40:08.302467Z",
"structure_string": "Lu3 In1 N1\n1.0\n4.684340 0.000000 0.000000\n0.000000 4.684340 0.000000\n0.000000 0.000000 4.684340\nLu In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.560863451591402,
"density_atomic": 0.04864349548641068,
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"formula_full": "Lu3 In1 N1",
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{
"id": "mp-647152",
"created_at": "2022-09-04T14:40:08.366734Z",
"structure_string": "Cs4 Er52 Co8 I96\n1.0\n18.398983 0.000000 0.000000\n0.000000 18.398983 0.000000\n0.000000 0.000000 18.398983\nCs Er Co I\n4 52 8 96\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.189148 0.829808 0.668671 Er\n0.329808 0.831329 0.810852 Er\n0.310852 0.170192 0.168671 Er\n0.168671 0.189148 0.670192 Er\n0.329426 0.528478 0.172363 Er\n0.810852 0.170192 0.331329 Er\n0.170192 0.331329 0.810852 Er\n0.827637 0.829426 0.971522 Er\n0.170574 0.471522 0.672363 Er\n0.689148 0.829808 0.831329 Er\n0.831329 0.810852 0.329808 Er\n0.471522 0.672363 0.170574 Er\n0.971522 0.827637 0.829426 Er\n0.327637 0.829426 0.528478 Er\n0.172363 0.329426 0.528478 Er\n0.168671 0.310852 0.170192 Er\n0.327637 0.670574 0.028478 Er\n0.170192 0.168671 0.310852 Er\n0.170574 0.028478 0.172363 Er\n0.331329 0.810852 0.170192 Er\n0.689148 0.670192 0.331329 Er\n0.028478 0.327637 0.670574 Er\n0.672363 0.329426 0.971522 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"nsites": 160,
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{
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{
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n-2.062797 4.387428 -2.019518\n4.126888 4.417607 4.101178\n2.060275 -0.029389 -6.117794\nLi V O F\n8 4 8 4\ndirect\n0.168992 0.830013 0.508502 Li\n0.669041 0.329982 0.008441 Li\n0.998948 0.002468 0.994584 Li\n0.498869 0.502390 0.494608 Li\n0.539412 0.892812 0.754449 Li\n0.039432 0.392758 0.254396 Li\n0.842207 0.175034 0.492485 Li\n0.342207 0.674989 0.992415 Li\n0.255593 0.247974 0.757686 V\n0.446127 0.102824 0.241006 V\n0.755597 0.747941 0.257784 V\n0.945922 0.602947 0.741132 V\n0.831811 0.666473 0.498821 O\n0.331892 0.166559 0.998894 O\n0.495450 0.002557 0.491032 O\n0.995498 0.502620 0.991015 O\n0.734179 0.242188 0.249451 O\n0.234187 0.742213 0.749454 O\n0.169162 0.330414 0.509811 O\n0.668983 0.830419 0.009893 O\n0.081121 0.911584 0.257915 F\n0.581276 0.411858 0.757907 F\n0.937016 0.095461 0.744162 F\n0.437077 0.595519 0.244162 F\n",
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{
"id": "mp-850396",
"created_at": "2022-09-04T14:40:08.411610Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.278521 0.000000 0.000000\n-0.034903 5.856883 0.000000\n-2.565349 -0.468458 12.145873\nLi Mn B O\n4 6 6 18\ndirect\n0.261398 0.982168 0.848327 Li\n0.738602 0.017832 0.151673 Li\n0.598219 0.295403 0.515923 Li\n0.401781 0.704597 0.484077 Li\n0.877816 0.866032 0.381994 Mn\n0.122184 0.133968 0.618006 Mn\n0.204546 0.208511 0.046853 Mn\n0.453023 0.474988 0.273213 Mn\n0.546977 0.525012 0.726787 Mn\n0.795454 0.791489 0.953147 Mn\n0.308258 0.981645 0.271313 B\n0.691742 0.018355 0.728687 B\n0.648248 0.299965 0.943981 B\n0.027003 0.367166 0.400795 B\n0.972997 0.632834 0.599205 B\n0.351752 0.700035 0.056019 B\n0.190587 0.851397 0.988109 O\n0.574476 0.877980 0.794337 O\n0.045282 0.982068 0.261127 O\n0.954718 0.017932 0.738873 O\n0.425524 0.122020 0.205663 O\n0.809413 0.148603 0.011891 O\n0.533847 0.160420 0.655200 O\n0.915240 0.197136 0.455974 O\n0.385690 0.274379 0.924863 O\n0.290085 0.388815 0.412224 O\n0.756917 0.466530 0.889127 O\n0.145676 0.478763 0.656050 O\n0.854324 0.521237 0.343950 O\n0.243083 0.533470 0.110873 O\n0.709915 0.611185 0.587776 O\n0.614310 0.725621 0.075137 O\n0.084760 0.802864 0.544026 O\n0.466153 0.839580 0.344800 O\n",
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{
"id": "mp-1214622",
"created_at": "2022-09-04T14:40:08.427685Z",
"structure_string": "Ba2 Sm1 Ta1 O6\n1.0\n0.000000 4.323597 4.323597\n4.323597 0.000000 4.323597\n4.323597 4.323597 0.000000\nBa Sm Ta O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ta\n0.232801 0.767199 0.232801 O\n0.767199 0.232801 0.767199 O\n0.232801 0.232801 0.767199 O\n0.232801 0.767199 0.767199 O\n0.767199 0.767199 0.232801 O\n0.767199 0.232801 0.232801 O\n",
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]
}