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{
"id": "jvasp-23321",
"created_at": "2022-09-04T14:37:33.456231Z",
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"structure_string": "Yb4 Be4 Si4 Ni2 O20\n1.0\n0.000000 4.581494 -0.050595\n7.460362 0.000000 0.000000\n0.000000 -0.001307 -10.057220\nYb Be Si Ni O\n4 4 4 2 20\ndirect\n0.996866 0.394623 0.170540 Yb\n0.003133 0.894623 0.329460 Yb\n0.003133 0.605377 0.829460 Yb\n0.996865 0.105377 0.670540 Yb\n0.447237 0.911763 0.845669 Be\n0.552761 0.088237 0.154332 Be\n0.447238 0.588237 0.345669 Be\n0.552761 0.411763 0.654332 Be\n0.514829 0.780483 0.580679 Si\n0.485169 0.280483 0.919321 Si\n0.485169 0.219517 0.419321 Si\n0.514830 0.719516 0.080679 Si\n-0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.253890 0.422838 0.975016 O\n0.720240 0.196504 0.030634 O\n0.279759 0.696504 0.469366 O\n0.279758 0.803495 0.969366 O\n0.720240 0.303496 0.530634 O\n0.253891 0.077161 0.475016 O\n0.746108 0.577161 0.024984 O\n0.746108 0.922838 0.524984 O\n0.791497 0.586295 0.349862 O\n0.725065 0.604420 0.627282 O\n0.208502 0.086295 0.150139 O\n0.208501 0.413705 0.650139 O\n0.319964 0.669452 0.211622 O\n0.680034 0.169452 0.288379 O\n0.274933 0.104420 0.872719 O\n0.680034 0.330548 0.788379 O\n0.725065 0.895580 0.127282 O\n0.274934 0.395580 0.372719 O\n0.791497 0.913705 0.849862 O\n0.319964 0.830548 0.711622 O\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
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{
"id": "jvasp-22208",
"created_at": "2022-09-04T14:37:35.273072Z",
"updated_at": "2022-09-04T14:37:35.273089Z",
"structure_string": "Mn12 W12 C4\n1.0\n6.809264 -0.000000 3.931330\n2.269755 6.419836 3.931330\n-0.000000 0.000000 7.862660\nMn W C\n12 12 4\ndirect\n0.499999 0.500000 0.000000 Mn\n0.297045 0.608863 0.297046 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.297045 0.297046 0.297046 Mn\n0.702954 0.702955 0.391137 Mn\n0.391136 0.702955 0.702955 Mn\n0.702954 0.391137 0.702955 Mn\n0.608862 0.297046 0.297046 Mn\n0.297045 0.297046 0.608863 Mn\n0.500000 0.000000 0.500000 Mn\n0.702954 0.702955 0.702955 Mn\n0.676378 0.676379 0.073622 W\n0.073621 0.676379 0.676379 W\n0.323620 0.926379 0.926379 W\n0.926378 0.323622 0.323622 W\n0.926377 0.926379 0.323622 W\n0.676378 0.073621 0.676379 W\n0.073621 0.073621 0.676379 W\n0.323621 0.323622 0.926379 W\n0.323620 0.926379 0.323622 W\n0.926378 0.323622 0.926379 W\n0.676378 0.073621 0.073622 W\n0.073621 0.676379 0.073621 W\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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{
"id": "jvasp-10681",
"created_at": "2022-09-04T14:37:01.745040Z",
"updated_at": "2022-09-04T14:37:01.745053Z",
"structure_string": "Rb2 Ag6 Te4\n1.0\n4.604422 -0.000000 -0.000000\n-2.302211 8.087983 -3.427332\n-0.000000 0.028146 9.214623\nRb Ag Te\n2 6 4\ndirect\n0.135624 0.271249 0.048914 Rb\n0.864375 0.728751 0.951086 Rb\n0.938417 0.876835 0.587798 Ag\n0.587240 0.174480 0.627253 Ag\n0.061583 0.123165 0.412202 Ag\n0.308501 0.617002 0.546057 Ag\n0.412760 0.825520 0.372747 Ag\n0.691499 0.382998 0.453943 Ag\n0.202222 0.404442 0.706769 Te\n0.479449 0.958899 0.780637 Te\n0.520551 0.041101 0.219363 Te\n0.797778 0.595558 0.293231 Te\n",
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],
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{
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"created_at": "2022-09-04T14:37:28.191476Z",
"updated_at": "2022-09-04T14:37:28.191502Z",
"structure_string": "Np4 Cu4 Se8\n1.0\n0.000000 6.611867 -0.000798\n7.366911 0.000000 0.000000\n0.000000 -0.886610 -7.054037\nNp Cu Se\n4 4 8\ndirect\n0.307336 0.951048 0.203443 Np\n0.307336 0.548951 0.703443 Np\n0.692665 0.048951 0.796558 Np\n0.692665 0.451049 0.296557 Np\n0.064007 0.337551 0.038460 Cu\n0.935993 0.837551 0.461540 Cu\n0.935993 0.662449 0.961541 Cu\n0.064007 0.162449 0.538460 Cu\n0.583038 0.770674 0.501817 Se\n0.102274 0.609396 0.288364 Se\n0.416962 0.270674 0.998184 Se\n0.416962 0.229326 0.498184 Se\n0.897727 0.390604 0.711637 Se\n0.897727 0.109396 0.211637 Se\n0.102274 0.890603 0.788364 Se\n0.583038 0.729326 0.001816 Se\n",
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{
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"created_at": "2022-09-04T14:36:54.528764Z",
"updated_at": "2022-09-04T14:36:54.528790Z",
"structure_string": "H12 C18 S2 O2\n1.0\n5.855132 0.009787 1.920325\n4.419077 6.953526 0.221977\n0.068522 -0.110861 8.489343\nH C S O\n12 18 2 2\ndirect\n0.216220 0.420128 0.992630 H\n0.977003 0.721791 0.700205 H\n0.937899 0.439612 0.317397 H\n0.937899 0.439612 0.817397 H\n0.704531 0.736933 0.530317 H\n0.704531 0.736933 0.030317 H\n0.977004 0.721791 0.200205 H\n0.593044 0.218467 0.722530 H\n0.885126 0.233947 0.148790 H\n0.885126 0.233947 0.648790 H\n0.216219 0.420128 0.492630 H\n0.593044 0.218467 0.222530 H\n0.738625 0.230741 0.761667 C\n0.192006 0.924728 0.749562 C\n0.192006 0.924728 0.249562 C\n0.189168 0.658067 0.618719 C\n0.189168 0.658067 0.118719 C\n0.322961 0.489502 0.501941 C\n0.322962 0.489502 0.001941 C\n0.738625 0.230741 0.261667 C\n0.328060 0.746427 0.632721 C\n0.601369 0.664198 0.023588 C\n0.592934 0.410018 0.391926 C\n0.592935 0.410018 0.891926 C\n0.601369 0.664198 0.523588 C\n0.729239 0.500205 0.404181 C\n0.729239 0.500205 0.904181 C\n0.886911 0.046414 0.330650 C\n0.886912 0.046414 0.830650 C\n0.328060 0.746427 0.132721 C\n0.336822 0.018711 0.311375 S\n0.336822 0.018711 0.811374 S\n0.766393 0.002209 0.451130 O\n0.766391 0.002209 0.951131 O\n",
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"formula_full": "H12 C18 S2 O2",
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{
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"created_at": "2022-09-04T14:36:38.542636Z",
"updated_at": "2022-09-04T14:36:38.542653Z",
"structure_string": "K2 Na1 Tl1 Br6\n1.0\n6.808029 -0.000000 3.930617\n2.269343 6.418671 3.930617\n-0.000000 -0.000000 7.861235\nK Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.752678 0.247322 0.247322 Br\n0.247322 0.247322 0.752678 Br\n0.247321 0.752678 0.752678 Br\n0.247321 0.752678 0.247322 Br\n0.752678 0.247322 0.752678 Br\n0.752678 0.752678 0.247322 Br\n",
"nsites": 10,
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{
"id": "jvasp-58959",
"created_at": "2022-09-04T14:38:04.721859Z",
"updated_at": "2022-09-04T14:38:04.721895Z",
"structure_string": "Cd2 Au4 F16\n1.0\n5.740327 -0.000000 0.000000\n0.000000 5.740327 -0.000000\n-0.000000 0.000000 10.425148\nCd Au F\n2 4 16\ndirect\n0.000000 0.000000 0.250000 Cd\n0.000000 0.000000 0.750000 Cd\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.310172 0.155087 0.369219 F\n0.689829 0.844914 0.369219 F\n0.155087 0.310172 0.130781 F\n0.155087 0.689829 0.369219 F\n0.844914 0.310172 0.369219 F\n0.689829 0.155087 0.130781 F\n0.310172 0.844914 0.130781 F\n0.155087 0.689829 0.630781 F\n0.310172 0.844914 0.869219 F\n0.155087 0.310172 0.869219 F\n0.844914 0.310172 0.630781 F\n0.844914 0.689829 0.869219 F\n0.310172 0.155087 0.630781 F\n0.689829 0.844914 0.630781 F\n0.844914 0.689829 0.130781 F\n0.689829 0.155087 0.869219 F\n",
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{
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"created_at": "2022-09-04T14:36:48.561088Z",
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"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
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{
"id": "jvasp-91214",
"created_at": "2022-09-04T14:36:10.360747Z",
"updated_at": "2022-09-04T14:36:10.360771Z",
"structure_string": "Nd6 Au8\n1.0\n7.547584 0.016075 -3.363913\n-5.186919 5.482896 -3.363915\n0.006900 0.016077 8.263286\nNd Au\n6 8\ndirect\n0.271905 0.399318 0.015927 Nd\n0.015928 0.271905 0.399317 Nd\n0.399317 0.015928 0.271905 Nd\n0.728096 0.600684 0.984074 Nd\n0.984073 0.728097 0.600684 Nd\n0.600684 0.984074 0.728096 Nd\n0.438022 0.766428 0.927310 Au\n0.927310 0.438022 0.766428 Au\n0.766427 0.927311 0.438022 Au\n0.561979 0.233574 0.072691 Au\n0.072691 0.561980 0.233573 Au\n0.233573 0.072691 0.561980 Au\n0.500000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"created_at": "2022-09-04T14:36:36.691587Z",
"updated_at": "2022-09-04T14:36:36.691619Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n6.807386 0.000000 3.930246\n2.269128 6.418065 3.930246\n-0.000000 -0.000000 7.860492\nK Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748703 0.251298 0.251298 Br\n0.251298 0.251298 0.748702 Br\n0.251298 0.748703 0.748703 Br\n0.251298 0.748703 0.251297 Br\n0.748703 0.251298 0.748703 Br\n0.748703 0.748703 0.251298 Br\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:10.744012Z",
"updated_at": "2022-09-04T14:38:10.744037Z",
"structure_string": "Sm4 As8 Au4\n1.0\n4.072135 0.000000 0.000000\n-0.000000 4.108217 0.000000\n0.000000 0.000000 20.528292\nSm As Au\n4 8 4\ndirect\n0.250000 0.227535 0.117627 Sm\n0.750001 0.727536 0.382373 Sm\n0.250000 0.272465 0.617627 Sm\n0.750001 0.772465 0.882373 Sm\n0.250000 0.706535 0.001655 As\n0.750001 0.731374 0.154845 As\n0.250000 0.231374 0.345154 As\n0.750001 0.206535 0.498345 As\n0.250000 0.793466 0.501655 As\n0.750001 0.768627 0.654845 As\n0.250000 0.268626 0.845154 As\n0.750001 0.293465 0.998345 As\n0.250000 0.699965 0.246853 Au\n0.750001 0.199965 0.253147 Au\n0.250000 0.800036 0.746852 Au\n0.750001 0.300035 0.753147 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sm",
"As",
"Au"
],
"chemical_system": "As-Au-Sm",
"density": 9.615800456347449,
"density_atomic": 0.04658988337499517,
"volume": 343.4221947116359,
"volume_molar": 12.925854979134995,
"formula_full": "Sm4 As8 Au4",
"formula_reduced": "SmAs2Au",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4516949862500002,
"spacegroup": 62
}
]
}