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{
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{
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"created_at": "2022-09-04T14:37:32.079237Z",
"updated_at": "2022-09-04T14:37:32.079251Z",
"structure_string": "S8 Cl16\n1.0\n4.000067 0.000000 0.000000\n0.000000 9.089453 0.000000\n0.000000 0.000000 16.884043\nS Cl\n8 16\ndirect\n0.238756 0.301468 0.308193 S\n0.738757 0.198532 0.691807 S\n0.761244 0.801468 0.191807 S\n0.261244 0.698531 0.808192 S\n0.629576 0.288925 0.144196 S\n0.129576 0.211075 0.855804 S\n0.370424 0.788925 0.355804 S\n0.870425 0.711075 0.644196 S\n0.926939 0.368418 0.926388 Cl\n0.426939 0.131582 0.073611 Cl\n0.025412 0.521861 0.590543 Cl\n0.525412 0.978139 0.409457 Cl\n0.974589 0.021861 0.909457 Cl\n0.474589 0.478139 0.090543 Cl\n0.440440 0.502009 0.765641 Cl\n0.470574 0.706427 0.920463 Cl\n0.559560 0.002009 0.734359 Cl\n0.059560 0.497991 0.265641 Cl\n0.573062 0.631582 0.426389 Cl\n-0.029427 0.793573 0.079537 Cl\n0.529427 0.206427 0.579537 Cl\n0.029427 0.293573 0.420463 Cl\n0.940441 0.997991 0.234359 Cl\n0.073061 0.868417 0.573611 Cl\n",
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{
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"structure_string": "Si8 O16\n1.0\n6.853485 0.000000 0.000000\n0.000000 7.026603 0.000000\n0.000000 0.000000 7.025656\nSi O\n8 16\ndirect\n0.000064 0.060058 -0.000114 Si\n0.750097 0.749982 0.189922 Si\n0.249904 0.249982 0.310079 Si\n0.500064 0.439942 0.000114 Si\n-0.000064 0.560058 0.500114 Si\n0.749904 0.250018 0.689922 Si\n0.499937 0.939942 0.499886 Si\n0.250097 0.750018 0.810079 Si\n0.938152 0.194025 0.820553 O\n0.438205 0.805829 0.679175 O\n0.188019 0.429174 0.444227 O\n0.438151 0.305975 0.179447 O\n0.811677 0.429400 0.555965 O\n0.311981 0.570826 0.944227 O\n0.061796 0.194171 0.179175 O\n0.061849 0.694025 0.679448 O\n0.561849 0.805975 0.320553 O\n0.688324 0.570599 0.055965 O\n0.938205 0.694171 0.320826 O\n0.188324 0.929400 0.944036 O\n0.811982 0.929174 0.055773 O\n0.688019 0.070826 0.555773 O\n0.561796 0.305829 0.820826 O\n0.311677 0.070599 0.444036 O\n",
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{
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"structure_string": "Fe8 O4 F12\n1.0\n0.000000 5.680985 -0.075387\n4.685846 0.000000 0.000000\n0.000000 -1.213109 -10.511926\nFe O F\n8 4 12\ndirect\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.256468 0.469990 0.272258 Fe\n0.743532 0.530011 0.727743 Fe\n0.256468 0.030011 0.772258 Fe\n0.500000 0.000000 0.500000 Fe\n0.743532 0.969990 0.227742 Fe\n0.000000 0.000000 0.000000 Fe\n0.270651 0.291771 0.433353 O\n0.270651 0.208230 0.933353 O\n0.729350 0.791771 0.066647 O\n0.729349 0.708230 0.566648 O\n0.519708 0.202100 0.678983 F\n0.480293 0.797901 0.321018 F\n0.230971 0.796986 0.590172 F\n0.984246 0.782460 0.826582 F\n0.480293 0.702100 0.821018 F\n0.230971 0.703015 0.090172 F\n0.984246 0.717541 0.326582 F\n0.769029 0.296986 0.909829 F\n0.519708 0.297900 0.178983 F\n0.015755 0.282460 0.673419 F\n0.015755 0.217541 0.173418 F\n0.769030 0.203015 0.409828 F\n",
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{
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"created_at": "2022-09-04T14:37:31.786547Z",
"updated_at": "2022-09-04T14:37:31.786563Z",
"structure_string": "Al4 In4 Cl16\n1.0\n7.024115 0.000000 0.000000\n0.000000 9.319269 0.000000\n0.000000 0.000000 10.563486\nAl In Cl\n4 4 16\ndirect\n0.749999 0.812292 0.564978 Al\n0.250000 0.312292 0.935022 Al\n0.250000 0.187708 0.435022 Al\n0.749999 0.687708 0.064978 Al\n0.749999 0.283049 0.694890 In\n0.749999 0.216951 0.194890 In\n0.250000 0.716951 0.305111 In\n0.250000 0.783049 0.805111 In\n-0.001989 0.674884 0.566370 Cl\n0.250000 0.055678 0.602143 Cl\n0.749999 0.555678 0.897857 Cl\n0.250000 0.444322 0.102143 Cl\n0.001989 0.174884 0.933630 Cl\n0.749999 0.944322 0.397857 Cl\n0.498011 0.325116 0.433630 Cl\n0.749999 0.936781 0.737236 Cl\n0.749999 0.563219 0.237236 Cl\n0.501989 0.825116 0.066370 Cl\n0.501989 0.674884 0.566370 Cl\n0.498011 0.174884 0.933630 Cl\n0.250000 0.063219 0.262764 Cl\n0.001989 0.325116 0.433630 Cl\n-0.001989 0.825116 0.066370 Cl\n0.250000 0.436781 0.762765 Cl\n",
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"structure_string": "H9 C13 S1 N1\n1.0\n4.522146 -0.023532 0.093273\n-2.221877 6.032521 -0.097403\n0.331122 0.072285 8.844218\nH C S N\n9 13 1 1\ndirect\n0.550450 0.124721 0.798437 H\n0.685622 0.298914 0.346343 H\n0.967344 0.124486 0.963029 H\n0.100450 0.692965 0.078294 H\n0.274048 0.868452 0.627559 H\n0.402592 0.692538 0.847290 H\n0.405085 0.868883 0.297861 H\n0.384887 0.124500 0.127306 H\n0.424278 0.299142 0.579238 H\n0.389049 0.288586 0.164943 C\n0.642194 0.387049 0.635343 C\n0.555555 0.386968 0.290243 C\n0.710230 0.288671 0.760739 C\n0.840129 0.600451 0.585984 C\n0.229811 0.398576 0.083872 C\n0.407025 0.707999 0.257439 C\n0.979191 0.398513 0.841827 C\n0.240033 0.611005 0.133354 C\n0.111351 0.707726 0.668050 C\n0.181238 0.610745 0.792233 C\n0.764971 0.719274 0.462720 C\n0.570999 0.600534 0.339514 C\n0.903718 0.996686 0.462628 S\n0.052147 0.293923 0.962907 N\n",
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"structure_string": "Cd8 I16\n1.0\n4.287276 -0.000000 -0.000000\n-2.143638 3.712890 0.000000\n-0.000000 -0.000000 55.008032\nCd I\n8 16\ndirect\n0.666667 0.333333 0.906255 Cd\n0.666667 0.333333 0.781253 Cd\n0.000000 0.000000 0.281204 Cd\n0.666667 0.333333 0.531257 Cd\n0.666667 0.333333 0.406261 Cd\n0.000000 0.000000 0.156265 Cd\n0.666667 0.333333 0.031219 Cd\n0.666667 0.333333 0.656257 Cd\n0.000000 0.000000 0.874745 I\n0.000000 0.000000 0.749740 I\n0.333333 0.666667 0.937770 I\n0.333333 0.666667 0.312732 I\n0.000000 0.000000 0.624747 I\n0.333333 0.666667 0.187778 I\n0.333333 0.666667 0.437778 I\n0.666667 0.333333 0.124756 I\n0.333333 0.666667 0.062751 I\n0.000000 0.000000 0.374749 I\n0.333333 0.666667 0.687772 I\n0.333333 0.666667 0.562777 I\n-0.000000 -0.000000 -0.000286 I\n0.333333 0.666667 0.812772 I\n0.666667 0.333333 0.249704 I\n0.000000 0.000000 0.499745 I\n",
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"structure_string": "Mn5 Fe3 O16\n1.0\n-5.623940 -0.000799 0.000639\n2.811331 4.876816 -0.047544\n-0.001012 -0.008790 -8.692479\nMn Fe O\n5 3 16\ndirect\n0.666314 0.332610 0.512237 Mn\n0.830355 0.660695 0.787844 Mn\n0.332714 0.665411 0.013100 Mn\n0.665955 0.833447 0.288905 Mn\n0.167513 0.833448 0.288907 Mn\n0.835488 0.167006 0.791010 Fe\n0.331530 0.167006 0.791012 Fe\n0.167585 0.335152 0.292833 Fe\n0.666723 0.835811 0.898600 O\n0.332646 0.665268 0.401660 O\n0.042105 0.520815 0.159705 O\n0.478728 0.520813 0.159704 O\n0.831179 0.662339 0.401051 O\n0.169515 0.339021 0.898517 O\n0.514896 0.475444 0.659743 O\n-0.000425 -0.000867 0.680359 O\n0.339568 0.169879 0.398952 O\n0.002440 0.004863 0.181449 O\n0.480295 0.960573 0.157637 O\n0.663485 0.326957 0.900635 O\n0.521599 0.043186 0.663117 O\n0.830329 0.169877 0.398952 O\n0.960562 0.475444 0.659741 O\n0.169098 0.835812 0.898603 O\n",
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"id": "jvasp-14220",
"created_at": "2022-09-04T14:38:28.437007Z",
"updated_at": "2022-09-04T14:38:28.437019Z",
"structure_string": "Na8 Pr4 O12\n1.0\n5.952761 0.018589 -1.087812\n-2.327065 5.479094 -1.087812\n0.025749 0.039043 11.201743\nNa Pr O\n8 4 12\ndirect\n0.629318 0.879348 0.758676 Na\n0.047137 0.797071 0.594251 Na\n0.952863 0.202928 0.405749 Na\n0.797072 0.047137 0.094252 Na\n0.879349 0.629317 0.258676 Na\n0.370682 0.120651 0.241324 Na\n0.120652 0.370682 0.741324 Na\n0.202929 0.952862 0.905748 Na\n0.458058 0.708010 0.415986 Pr\n0.541943 0.291989 0.584014 Pr\n0.708011 0.458057 0.915986 Pr\n0.291989 0.541942 0.084014 Pr\n0.530020 0.302111 0.074102 O\n0.044197 0.772055 0.074080 O\n0.772056 0.044197 0.574080 O\n0.143063 0.393048 0.250007 O\n0.606952 0.856936 0.249994 O\n0.856937 0.606951 0.749993 O\n0.393049 0.143063 0.750006 O\n0.302112 0.530019 0.574101 O\n0.469981 0.697888 0.925898 O\n0.697889 0.469980 0.425899 O\n0.227945 0.955802 0.425920 O\n0.955803 0.227944 0.925920 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Pr",
"O"
],
"chemical_system": "Na-O-Pr",
"density": 4.2587098781668296,
"density_atomic": 0.06551250507768748,
"volume": 366.3422726934314,
"volume_molar": 9.19235305207562,
"formula_full": "Na8 Pr4 O12",
"formula_reduced": "Na2PrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.0268547249999995,
"spacegroup": 70
}
]
}