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{
"id": "jvasp-45318",
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"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 0.000000\n4.461001 7.726679 -0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
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{
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"created_at": "2022-09-04T14:37:08.157257Z",
"updated_at": "2022-09-04T14:37:08.157285Z",
"structure_string": "Cd4 Re4 O14\n1.0\n6.342636 -0.000000 3.661923\n2.114212 5.979894 3.661923\n0.000000 -0.000000 7.323846\nCd Re O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n-0.000000 0.500000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 -0.000000 Re\n0.065124 0.684876 0.065124 O\n0.684877 0.065124 0.684876 O\n0.684877 0.065124 0.065123 O\n0.625000 0.625000 0.625000 O\n0.934877 0.315124 0.315123 O\n0.315124 0.934876 0.315124 O\n0.315124 0.315124 0.934877 O\n0.934877 0.934876 0.315123 O\n0.934877 0.315124 0.934876 O\n0.065124 0.684876 0.684877 O\n0.315124 0.934876 0.934877 O\n0.375000 0.375000 0.375000 O\n0.684877 0.684876 0.065123 O\n0.065124 0.065124 0.684877 O\n",
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{
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"updated_at": "2022-09-04T14:37:08.189275Z",
"structure_string": "Er4 Hf4 O14\n1.0\n6.381066 -0.000000 3.684110\n2.127023 6.016127 3.684110\n0.000000 0.000000 7.368221\nEr Hf O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Hf\n-0.000000 -0.000000 0.500000 Hf\n-0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 -0.000000 Hf\n0.339939 0.910061 0.339939 O\n0.339939 0.339939 0.910061 O\n0.625000 0.625000 0.625000 O\n0.089939 0.660061 0.089939 O\n0.910061 0.339939 0.339939 O\n0.910061 0.910061 0.339939 O\n0.660061 0.089939 0.089939 O\n0.660061 0.089939 0.660061 O\n0.910061 0.339939 0.910061 O\n0.089939 0.660061 0.660061 O\n0.660061 0.660061 0.089939 O\n0.339939 0.910061 0.910061 O\n0.089939 0.089939 0.660061 O\n0.375000 0.375000 0.375000 O\n",
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{
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"created_at": "2022-09-04T14:37:18.958909Z",
"updated_at": "2022-09-04T14:37:18.958928Z",
"structure_string": "Li4 Ti6 O12\n1.0\n7.791292 -1.776316 -3.673533\n1.949210 4.911603 -0.105585\n1.949210 -3.132808 3.784244\nLi Ti O\n4 6 12\ndirect\n0.007680 0.290363 0.717580 Li\n0.507679 0.967580 0.040363 Li\n0.325655 0.615747 0.042975 Li\n0.825655 0.292975 0.365748 Li\n0.166668 0.177978 0.155348 Ti\n0.995821 0.735953 0.267527 Ti\n0.337511 0.065805 0.597383 Ti\n0.495821 0.517526 0.485954 Ti\n0.666668 0.405347 0.927978 Ti\n0.837511 0.847381 0.815805 Ti\n0.838563 0.078881 0.599844 O\n0.494769 0.733484 0.254453 O\n0.338564 0.849842 0.828881 O\n0.666666 0.184705 0.148628 O\n0.494536 0.282087 0.736785 O\n0.994769 0.504452 0.483485 O\n0.338797 0.301242 0.346548 O\n0.166667 0.398627 0.934705 O\n0.994536 -0.013215 0.032088 O\n0.666667 0.643036 0.690297 O\n0.166667 0.940296 0.393037 O\n0.838797 0.596548 0.051243 O\n",
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{
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"created_at": "2022-09-04T14:37:18.435220Z",
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"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n6.721273 0.000000 -3.444413\n-0.000000 7.641292 0.000000\n0.110478 -0.000000 8.495584\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.862912 0.000000 0.725825 Rb\n0.637087 0.500000 0.274175 Rb\n0.362913 0.500000 0.725825 Rb\n0.137087 0.000000 0.274175 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.133974 0.500000 0.267949 N\n0.366026 0.000000 0.732051 N\n0.633974 0.000000 0.267949 N\n0.866025 0.500000 0.732051 N\n0.218697 0.718869 0.000000 Cl\n0.781302 0.281131 0.000000 Cl\n0.281302 0.218869 0.000000 Cl\n0.718697 0.781131 0.000000 Cl\n0.779635 0.097613 0.351137 O\n0.220365 0.902386 0.648863 O\n0.279635 0.402386 0.351136 O\n0.720365 0.597613 0.648863 O\n0.071502 0.597613 0.351136 O\n0.928498 0.402386 0.648863 O\n0.571501 0.902386 0.351137 O\n0.428498 0.097613 0.648863 O\n",
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{
"id": "jvasp-36509",
"created_at": "2022-09-04T14:37:31.729169Z",
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"structure_string": "Cd10 S8 Cl4\n1.0\n6.631685 -0.000180 -0.000039\n-3.315465 -9.523384 0.127907\n-3.315603 1.052777 -9.466112\nCd S Cl\n10 8 4\ndirect\n0.000207 0.750061 0.249945 Cd\n0.999793 0.249938 0.750055 Cd\n0.304715 0.055088 0.554504 Cd\n0.695178 0.445185 0.945237 Cd\n0.695285 0.944911 0.445496 Cd\n0.304822 0.554814 0.054762 Cd\n0.404564 0.601187 0.601266 Cd\n0.595436 0.398812 0.398734 Cd\n0.202366 0.898697 0.898630 Cd\n0.797634 0.101303 0.101370 Cd\n0.049428 0.694765 0.017460 S\n0.950303 0.982355 0.305242 S\n0.336998 0.805243 0.482578 S\n0.662951 0.517634 0.194759 S\n0.337049 0.482365 0.805240 S\n0.049697 0.017644 0.694758 S\n0.663002 0.194756 0.517422 S\n0.950572 0.305234 0.982540 S\n0.806924 0.608771 0.608592 Cl\n0.589930 0.891284 0.891514 Cl\n0.410069 0.108715 0.108486 Cl\n0.193076 0.391228 0.391408 Cl\n",
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{
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"created_at": "2022-09-04T14:37:18.445635Z",
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"structure_string": "H4 W4 O14\n1.0\n6.711268 0.062408 0.013595\n-2.785655 6.372483 -0.204106\n-0.075884 -3.139976 6.525446\nH W O\n4 4 14\ndirect\n0.613690 0.599677 -0.011726 H\n0.352681 0.885065 0.547458 H\n0.377502 0.070848 0.068712 H\n0.859614 0.356705 0.759115 H\n0.966058 0.557956 0.509985 W\n0.068214 0.093270 0.570125 W\n0.470283 0.504955 0.378672 W\n0.938933 0.949841 0.013846 W\n0.324481 0.311719 0.583739 O\n0.740443 0.049044 0.011879 O\n0.482485 0.751502 0.602854 O\n0.942996 0.984298 0.283589 O\n0.908381 0.299014 0.626885 O\n0.281918 0.136390 0.147825 O\n0.067271 0.123596 0.833037 O\n0.071949 0.748384 0.788941 O\n0.665006 0.350330 0.394109 O\n0.825619 0.739935 0.471622 O\n0.200296 0.859750 0.492935 O\n0.738184 0.625597 0.911541 O\n0.481313 0.579182 0.175783 O\n0.122693 0.422928 0.339064 O\n",
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"structure_string": "Na4 Zn2 Si4 O12\n1.0\n5.712424 -0.051724 -0.165853\n-2.331699 5.215136 -0.165853\n0.064938 0.099180 9.980392\nNa Zn Si O\n4 2 4 12\ndirect\n0.387335 0.741593 0.105401 Na\n0.258408 0.612666 0.394599 Na\n0.612665 0.258408 0.894599 Na\n0.741592 0.387336 0.605401 Na\n0.728909 0.271092 0.250000 Zn\n0.271091 0.728910 0.750000 Zn\n0.167278 0.138941 0.137983 Si\n0.832722 0.861061 0.862017 Si\n0.138941 0.167278 0.637983 Si\n0.861059 0.832723 0.362017 Si\n0.091352 0.367536 0.192323 O\n0.908648 0.632465 0.807677 O\n0.000000 -0.000000 0.500000 O\n0.367536 0.091353 0.692323 O\n0.470844 0.229229 0.107647 O\n0.091966 0.908035 0.250000 O\n0.229229 0.470844 0.607647 O\n0.632464 0.908649 0.307678 O\n0.770771 0.529157 0.392353 O\n0.908034 0.091967 0.750000 O\n0.529156 0.770772 0.892353 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Na3 Rh1 N6 O12\n1.0\n6.426259 -0.009824 2.037804\n1.488718 6.251449 2.037804\n-0.012457 -0.009824 6.741609\nNa Rh N O\n3 1 6 12\ndirect\n0.267438 0.267439 0.267438 Na\n0.732561 0.732563 0.732561 Na\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.203550 0.203551 0.825661 N\n0.796450 0.174340 0.796449 N\n0.825661 0.203551 0.203549 N\n0.174338 0.796451 0.796449 N\n0.796450 0.796451 0.174338 N\n0.203550 0.825662 0.203549 N\n0.912506 0.286401 0.286400 O\n0.087494 0.713600 0.713599 O\n0.713600 0.713600 0.087493 O\n0.713599 0.087495 0.713599 O\n0.243324 0.243325 0.625908 O\n0.625908 0.243325 0.243323 O\n0.374092 0.756677 0.756675 O\n0.756676 0.374093 0.756675 O\n0.756676 0.756677 0.374091 O\n0.286400 0.912506 0.286400 O\n0.286400 0.286401 0.912505 O\n0.243324 0.625909 0.243323 O\n",
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"structure_string": "Al4 Bi4 O14\n1.0\n6.234457 0.000007 3.599479\n2.078164 5.877870 3.599472\n0.000022 0.000008 7.198918\nAl Bi O\n4 4 14\ndirect\n0.500006 0.999980 0.500007 Al\n0.999980 0.500007 0.500006 Al\n0.500006 0.500007 0.999981 Al\n0.500007 0.500007 0.500007 Al\n-0.000001 0.500003 -0.000002 Bi\n0.500005 -0.000000 -0.000002 Bi\n-0.000001 0.000000 0.500003 Bi\n-0.000000 -0.000001 -0.000002 Bi\n0.587252 0.162748 0.162749 O\n0.162748 0.162748 0.587254 O\n0.587250 0.587251 0.162750 O\n0.837272 0.412726 0.412729 O\n0.412725 0.837275 0.412724 O\n0.412728 0.412726 0.837273 O\n0.412724 0.837277 0.837275 O\n0.837274 0.412724 0.837276 O\n0.162749 0.587250 0.587252 O\n0.587250 0.162750 0.587250 O\n0.374998 0.374999 0.374999 O\n0.624998 0.625004 0.625002 O\n0.837275 0.837274 0.412724 O\n0.162748 0.587253 0.162747 O\n",
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{
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"created_at": "2022-09-04T14:37:08.530154Z",
"updated_at": "2022-09-04T14:37:08.530173Z",
"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038465 0.006282\n6.042754 0.000000 0.000000\n0.000000 -5.892413 -12.117721\nRh Se\n6 16\ndirect\n0.257545 0.985376 0.251013 Rh\n0.742455 0.014623 0.748987 Rh\n0.500000 0.000000 0.000000 Rh\n0.742455 0.485377 0.248987 Rh\n0.257545 0.514623 0.751013 Rh\n0.500000 0.500000 0.500000 Rh\n0.808576 0.875064 0.191353 Se\n0.824961 0.886762 0.939891 Se\n0.808576 0.624935 0.691352 Se\n0.824961 0.613237 0.439891 Se\n0.323865 0.619812 0.943603 Se\n0.308378 0.607929 0.187646 Se\n0.191423 0.375064 0.308648 Se\n0.676135 0.380187 0.056397 Se\n0.691622 0.392071 0.812354 Se\n0.308378 0.892070 0.687646 Se\n0.676136 0.119813 0.556397 Se\n0.175038 0.113237 0.060109 Se\n0.691622 0.107929 0.312354 Se\n0.191424 0.124936 0.808648 Se\n0.175039 0.386762 0.560109 Se\n0.323864 0.880187 0.443604 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Rh",
"Se"
],
"chemical_system": "Rh-Se",
"density": 7.066875411206551,
"density_atomic": 0.04978058757323464,
"volume": 441.93933965995745,
"volume_molar": 12.097367776425973,
"formula_full": "Rh6 Se16",
"formula_reduced": "Rh3Se8",
"formula_anonymous": "A3B8",
"energy_above_hull": 2.1440541757575757,
"spacegroup": 14
}
]
}