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{
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{
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{
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"structure_string": "Gd2 Ti4 Cd2 O12 F2\n1.0\n-3.567615 3.700777 5.100347\n3.567615 -3.700777 5.100347\n3.567615 3.700777 -5.100347\nGd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.927909 0.584898 0.758744 O\n0.916118 0.166118 0.750000 O\n0.326154 0.584898 0.156989 O\n0.927909 0.169165 0.343011 O\n0.326468 0.576468 0.750000 O\n0.326154 0.169165 0.741256 O\n0.673532 0.423532 0.250000 O\n0.673846 0.830835 0.258744 O\n0.072091 0.830835 0.656989 O\n0.673846 0.415102 0.843011 O\n0.072091 0.415102 0.241256 O\n0.083882 0.833882 0.250000 O\n0.372651 0.122651 0.250000 F\n0.627349 0.877349 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:44:24.177781Z",
"structure_string": "Er12 Rh4\n1.0\n6.261772 0.000000 0.000000\n0.000000 7.117635 0.000000\n0.000000 0.000000 9.353071\nEr Rh\n12 4\ndirect\n0.672536 0.177918 0.062953 Er\n0.172536 0.322082 0.937047 Er\n0.827464 0.677918 0.437047 Er\n0.327464 0.822082 0.562953 Er\n0.327464 0.822082 0.937047 Er\n0.827464 0.677918 0.062953 Er\n0.172536 0.322082 0.562953 Er\n0.672536 0.177918 0.437047 Er\n0.865047 0.964929 0.750000 Er\n0.365047 0.535071 0.250000 Er\n0.634953 0.464929 0.750000 Er\n0.134953 0.035071 0.250000 Er\n0.052323 0.615936 0.750000 Rh\n0.552323 0.884064 0.250000 Rh\n0.447677 0.115936 0.750000 Rh\n0.947677 0.384064 0.250000 Rh\n",
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{
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{
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"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.148980 0.000000 0.000000\n0.000000 8.260208 0.000000\n0.000000 0.028071 14.304092\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707292 0.992662 Li\n0.500000 0.660592 0.357944 Li\n0.500000 0.634975 0.649838 Li\n0.500000 0.206914 0.490148 Li\n0.500000 0.156770 0.856831 Li\n0.500000 0.132026 0.151664 Li\n0.000000 0.366466 0.005966 Mn\n0.000000 0.307948 0.679879 Mn\n0.000000 0.863346 0.503755 Fe\n0.000000 0.824014 0.816594 Fe\n0.000000 0.812171 0.180162 Fe\n0.000000 0.324649 0.316511 Fe\n0.500000 0.997175 0.665919 B\n0.000000 0.998773 0.999292 B\n0.500000 0.000178 0.333334 B\n0.500000 0.500696 0.168566 B\n0.000000 0.502069 0.499812 B\n0.500000 0.502554 0.833185 B\n0.500000 0.987712 0.430378 O\n0.500000 0.981200 0.762660 O\n0.500000 0.861480 0.608351 O\n0.500000 0.861117 0.278438 O\n0.000000 0.845710 0.958231 O\n0.500000 0.654100 0.127999 O\n0.500000 0.652600 0.789363 O\n0.000000 0.640497 0.443702 O\n0.000000 0.516396 0.596194 O\n0.500000 0.492582 0.930385 O\n0.500000 0.483117 0.265389 O\n0.500000 0.362526 0.112049 O\n0.500000 0.360840 0.780440 O\n0.000000 0.348949 0.457809 O\n0.500000 0.151569 0.625135 O\n0.500000 0.152460 0.291037 O\n0.000000 0.136437 0.943551 O\n0.000000 0.012101 0.096827 O\n",
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{
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{
"id": "mp-1198658",
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"structure_string": "Yb6 Co8 Sn26\n1.0\n9.568913 0.000000 0.000000\n0.000000 9.568913 0.000000\n0.000000 0.000000 9.568913\nYb Co Sn\n6 8 26\ndirect\n0.500000 0.000000 0.750000 Yb\n0.000000 0.250000 0.500000 Yb\n0.750000 0.500000 0.000000 Yb\n0.500000 0.000000 0.250000 Yb\n0.000000 0.750000 0.500000 Yb\n0.250000 0.500000 0.000000 Yb\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.657305 0.196232 0.500000 Sn\n0.803768 0.500000 0.657305 Sn\n0.500000 0.342695 0.803768 Sn\n0.342695 0.803768 0.500000 Sn\n0.196232 0.500000 0.342695 Sn\n0.500000 0.657305 0.196232 Sn\n0.657305 0.803768 0.500000 Sn\n0.803768 0.500000 0.342695 Sn\n0.342695 0.196232 0.500000 Sn\n0.196232 0.500000 0.657305 Sn\n0.500000 0.657305 0.803768 Sn\n0.500000 0.342695 0.196232 Sn\n0.157305 0.000000 0.696232 Sn\n0.303768 0.157305 0.000000 Sn\n0.000000 0.303768 0.842695 Sn\n0.842695 0.000000 0.303768 Sn\n0.696232 0.842695 0.000000 Sn\n0.000000 0.696232 0.157305 Sn\n0.157305 0.000000 0.303768 Sn\n0.303768 0.842695 0.000000 Sn\n0.842695 0.000000 0.696232 Sn\n0.696232 0.157305 0.000000 Sn\n0.000000 0.303768 0.157305 Sn\n0.000000 0.696232 0.842695 Sn\n",
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{
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"structure_string": "Ba2 As4 Pt2\n1.0\n2.372616 -8.705038 0.000000\n2.372616 8.705038 0.000000\n0.000000 0.000000 4.663977\nBa As Pt\n2 4 2\ndirect\n0.395444 0.604556 0.250000 Ba\n0.604556 0.395444 0.750000 Ba\n0.038918 0.961082 0.250000 As\n0.961082 0.038918 0.750000 As\n0.250293 0.749707 0.750000 As\n0.749707 0.250293 0.250000 As\n0.812615 0.187385 0.750000 Pt\n0.187385 0.812615 0.250000 Pt\n",
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"updated_at": "2021-11-28T01:36:39.886000Z",
"spacegroup": 63
},
{
"id": "mp-973091",
"created_at": "2022-09-04T14:44:24.265210Z",
"structure_string": "La1 Ho1 Mg2\n1.0\n0.000000 3.866850 3.866850\n3.866850 0.000000 3.866850\n3.866850 3.866850 0.000000\nLa Ho Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"nelements": 3,
"elements": [
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"Ho",
"Mg"
],
"chemical_system": "Ho-La-Mg",
"density": 5.06103630079962,
"density_atomic": 0.03459059392415231,
"volume": 115.63837292793824,
"volume_molar": 17.409763975735434,
"formula_full": "La1 Ho1 Mg2",
"formula_reduced": "LaHoMg2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -3.2618025475,
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"updated_at": "2021-11-28T01:36:39.035000Z",
"spacegroup": 225
},
{
"id": "mp-554955",
"created_at": "2022-09-04T14:44:24.264922Z",
"structure_string": "Mg1 Cr1 F6\n1.0\n4.717610 -2.622758 0.000000\n4.717610 2.622758 0.000000\n3.259486 0.000000 4.302378\nMg Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n0.238241 0.674270 0.846343 F\n0.674270 0.846343 0.238241 F\n0.153657 0.761759 0.325730 F\n0.325730 0.153657 0.761759 F\n0.761759 0.325730 0.153657 F\n0.846343 0.238241 0.674270 F\n",
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"elements": [
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],
"chemical_system": "Cr-F-Mg",
"density": 2.9679030851404873,
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"volume": 106.46793126646402,
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"formula_full": "Mg1 Cr1 F6",
"formula_reduced": "MgCrF6",
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"updated_at": "2021-11-28T01:36:24.960000Z",
"spacegroup": 148
}
]
}