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{
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{
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{
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"structure_string": "K6 Al2 O6\n1.0\n6.421075 -0.006231 -0.751407\n-1.086341 5.798539 -2.767595\n-0.005524 0.024568 6.516298\nK Al O\n6 2 6\ndirect\n0.647255 0.371157 0.371156 K\n0.352746 0.628844 0.628843 K\n0.500000 0.194906 0.805095 K\n0.500000 0.805095 0.194905 K\n0.000001 0.267129 0.732871 K\n0.000000 0.732871 0.267129 K\n0.854295 0.836653 0.836652 Al\n0.145705 0.163348 0.163347 Al\n0.737163 0.848413 0.583607 O\n0.262837 0.416393 0.151588 O\n0.262837 0.151588 0.416393 O\n0.737163 0.583608 0.848412 O\n0.146738 0.900570 0.900569 O\n0.853262 0.099431 0.099430 O\n",
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{
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"structure_string": "K1 Al1 O3\n1.0\n3.843309 -0.000000 0.000000\n0.000000 3.843309 0.000000\n0.000000 0.000000 3.843309\nK Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:36:22.468324Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n5.081556 -8.801513 -0.000000\n5.081556 8.801513 -0.000000\n-0.000000 -0.000000 10.483870\nK Na Al Sb\n12 6 2 8\ndirect\n0.415021 0.207511 0.541078 K\n0.792490 0.207511 0.541078 K\n0.792490 0.584980 0.541078 K\n0.584980 0.792490 0.041078 K\n0.207511 0.792490 0.041078 K\n0.207511 0.415021 0.041078 K\n0.207511 0.792490 0.458922 K\n0.584980 0.792490 0.458922 K\n0.207511 0.415021 0.458922 K\n0.792490 0.207511 0.958922 K\n0.415021 0.207511 0.958922 K\n0.792490 0.584980 0.958922 K\n0.115666 0.231332 0.750000 Na\n0.115667 0.884334 0.750000 Na\n0.768668 0.884335 0.750000 Na\n0.884334 0.115667 0.250000 Na\n0.231332 0.115666 0.250000 Na\n0.884335 0.768668 0.250000 Na\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.000000 0.000000 0.000000 Sb\n0.516995 0.033990 0.250000 Sb\n0.966010 0.483006 0.250000 Sb\n0.516995 0.483005 0.250000 Sb\n0.483006 0.966010 0.750000 Sb\n0.033990 0.516995 0.750000 Sb\n0.483005 0.516995 0.750000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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"structure_string": "K4 Na2 Al2 P4\n1.0\n-3.150559 3.287059 7.287572\n3.150559 -3.287059 7.287572\n3.150559 3.287059 -7.287572\nK Na Al P\n4 2 2 4\ndirect\n0.442063 0.677006 0.765057 K\n0.557937 0.322994 0.234943 K\n0.088052 0.822994 0.265057 K\n0.911948 0.177006 0.734943 K\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.292303 0.093086 0.199216 P\n0.707697 0.906914 0.800784 P\n0.106130 0.406914 0.699216 P\n0.893870 0.593086 0.300784 P\n",
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{
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"structure_string": "K4 Na2 Al2 P4\n1.0\n5.862140 0.000000 -2.310014\n-0.998353 5.983218 -2.533527\n-0.000143 0.027206 8.592840\nK Na Al P\n4 2 2 4\ndirect\n0.822999 0.088118 0.645997 K\n0.177002 0.911883 0.354003 K\n0.676992 0.442121 0.353983 K\n0.323010 0.557880 0.646018 K\n0.249990 0.500000 0.000000 Na\n0.750011 0.500000 0.000000 Na\n0.750006 -0.000000 0.000000 Al\n0.249994 -0.000000 0.000000 Al\n0.093088 0.292306 0.186177 P\n0.593083 0.893856 0.186163 P\n0.406919 0.106145 0.813837 P\n0.906913 0.707695 0.813824 P\n",
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"structure_string": "K4 Li2 Al2 P4\n1.0\n5.699446 0.000000 -2.187648\n-0.850306 5.651642 -2.215288\n0.004479 0.020183 8.529834\nK Li Al P\n4 2 2 4\ndirect\n0.824470 0.098666 0.648938 K\n0.175530 0.901334 0.351060 K\n0.675531 0.449727 0.351061 K\n0.324469 0.550272 0.648938 K\n0.250000 0.500000 -0.000000 Li\n0.750000 0.500000 -0.000000 Li\n0.250000 -0.000000 -0.000000 Al\n0.750001 -0.000000 -0.000000 Al\n0.910036 0.686999 0.820073 P\n0.410037 0.133074 0.820073 P\n0.589964 0.866926 0.179926 P\n0.089964 0.313000 0.179926 P\n",
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{
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"structure_string": "Al12 Te12 I4\n1.0\n4.141898 0.000000 0.000000\n0.000000 11.357082 0.000000\n0.000000 0.000000 19.904395\nAl Te I\n12 12 4\ndirect\n0.750000 0.837851 0.632950 Al\n0.750000 0.949815 0.101410 Al\n0.250000 0.050185 0.898590 Al\n0.750000 0.449815 0.398590 Al\n0.750000 0.828961 0.992272 Al\n0.250000 0.171038 0.007728 Al\n0.250000 0.550185 0.601410 Al\n0.250000 0.671038 0.492272 Al\n0.250000 0.662149 0.132950 Al\n0.750000 0.337851 0.867050 Al\n0.250000 0.162149 0.367050 Al\n0.750000 0.328961 0.507728 Al\n0.250000 0.091302 0.135222 Te\n0.250000 0.673839 -0.001061 Te\n0.750000 0.326160 0.001061 Te\n0.250000 0.173839 0.501061 Te\n0.750000 0.826160 0.498939 Te\n0.750000 0.908698 0.864778 Te\n0.750000 0.271288 0.308039 Te\n0.750000 0.408698 0.635222 Te\n0.750000 0.771288 0.191961 Te\n0.250000 0.228712 0.808039 Te\n0.250000 0.728712 0.691961 Te\n0.250000 0.591302 0.364778 Te\n0.750000 0.551586 0.830730 I\n0.750000 0.051586 0.669271 I\n0.250000 0.948414 0.330730 I\n0.250000 0.448414 0.169271 I\n",
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"created_at": "2022-09-04T14:38:07.341064Z",
"updated_at": "2022-09-04T14:38:07.341083Z",
"structure_string": "Al2 Te2 I14\n1.0\n0.000000 7.769011 -0.242164\n7.404501 0.000000 0.000000\n0.000000 -3.718428 -13.941911\nAl Te I\n2 2 14\ndirect\n0.694303 0.998598 0.349867 Al\n0.694303 0.001402 0.849867 Al\n0.002646 0.598360 0.492573 Te\n0.002646 0.401640 0.992573 Te\n0.469732 0.821527 0.224844 I\n0.469731 0.178473 0.724844 I\n0.651885 0.339871 0.327672 I\n0.651884 0.660128 0.827672 I\n0.666221 0.883161 0.513625 I\n0.666221 0.116839 0.013625 I\n0.008904 0.067768 0.827557 I\n0.950791 0.634565 0.134027 I\n0.217275 0.844849 0.612439 I\n0.217275 0.155151 0.112439 I\n0.276142 0.423031 0.432874 I\n0.950790 0.365434 0.634027 I\n0.276142 0.576969 0.932874 I\n0.008904 0.932232 0.327557 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"Te",
"I"
],
"chemical_system": "Al-I-Te",
"density": 4.282996376835354,
"density_atomic": 0.022258357287127297,
"volume": 808.6850151520374,
"volume_molar": 27.055638843046125,
"formula_full": "Al2 Te2 I14",
"formula_reduced": "AlTeI7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.0072082768518518,
"spacegroup": 7
}
]
}