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{
"id": "jvasp-58959",
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"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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"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",
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{
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"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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{
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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": "2022-09-04T14:37:01.745040Z",
"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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{
"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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{
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"updated_at": "2022-09-04T14:38:51.047176Z",
"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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{
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"created_at": "2022-09-04T14:37:33.456231Z",
"updated_at": "2022-09-04T14:37:33.456256Z",
"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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"created_at": "2022-09-04T14:38:39.596991Z",
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"structure_string": "Ba6 W2 N6\n1.0\n8.364936 -0.000067 0.000000\n-4.182427 7.244287 0.000000\n-0.000000 -0.000000 5.674192\nBa W N\n6 2 6\ndirect\n0.903432 0.643658 0.250000 Ba\n0.740226 0.096568 0.250000 Ba\n0.356341 0.259773 0.250000 Ba\n0.096568 0.356342 0.750000 Ba\n0.259774 0.903432 0.750000 Ba\n0.643659 0.740227 0.750000 Ba\n0.666667 0.333335 0.750000 W\n0.333333 0.666665 0.250000 W\n0.878166 0.567103 0.750000 N\n0.688936 0.121835 0.750000 N\n0.432898 0.311063 0.750000 N\n0.121834 0.432897 0.250000 N\n0.311064 0.878165 0.250000 N\n0.567102 0.688937 0.250000 N\n",
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{
"id": "jvasp-98759",
"created_at": "2022-09-04T14:36:15.904137Z",
"updated_at": "2022-09-04T14:36:15.904164Z",
"structure_string": "K4 Ag4 C4 O12\n1.0\n5.469040 -0.000019 -1.487302\n-0.431120 5.636496 -1.585532\n0.083831 0.074079 11.109432\nK Ag C O\n4 4 4 12\ndirect\n0.181593 0.931545 0.363062 K\n0.318404 0.568455 0.636938 K\n0.818406 0.068456 0.636938 K\n0.681596 0.431545 0.363062 K\n0.249991 0.865760 -0.000001 Ag\n0.749997 0.634234 0.000000 Ag\n0.750009 0.134240 0.000001 Ag\n0.250003 0.365766 0.000000 Ag\n0.127744 0.377687 0.255362 C\n0.372260 0.122309 0.744639 C\n0.872256 0.622314 0.744638 C\n0.627740 0.877692 0.255361 C\n0.548748 0.016691 0.804715 O\n0.809966 0.560056 0.620096 O\n0.690022 0.939958 0.379902 O\n0.190034 0.439945 0.379904 O\n0.309978 0.060043 0.620098 O\n0.048747 0.788001 0.804713 O\n0.744148 0.712003 0.195290 O\n0.451251 0.983309 0.195285 O\n0.755850 0.516689 0.804710 O\n0.951253 0.212000 0.195287 O\n0.255852 0.287997 0.804710 O\n0.244150 0.483312 0.195290 O\n",
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{
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"created_at": "2022-09-04T14:36:41.338630Z",
"updated_at": "2022-09-04T14:36:41.338649Z",
"structure_string": "K3 Ga1 Br6\n1.0\n6.810269 -0.000000 3.931911\n2.270090 6.420784 3.931911\n-0.000000 0.000000 7.863822\nK Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.771508 0.228492 0.228492 Br\n0.228492 0.228492 0.771508 Br\n0.228492 0.771508 0.771508 Br\n0.228492 0.771508 0.228492 Br\n0.771508 0.228492 0.771508 Br\n0.771508 0.771508 0.228492 Br\n",
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{
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"created_at": "2022-09-04T14:36:22.118111Z",
"updated_at": "2022-09-04T14:36:22.118136Z",
"structure_string": "C4 S4 Cl8\n1.0\n5.920358 0.000000 0.000000\n0.000000 6.290294 -0.956849\n0.000000 -0.007342 9.236641\nC S Cl\n4 4 8\ndirect\n0.413824 0.670629 0.549963 C\n0.586176 0.329370 0.450037 C\n0.913824 0.329371 0.950037 C\n0.086176 0.670629 0.049963 C\n0.566397 0.582560 0.379171 S\n0.433603 0.417440 0.620829 S\n0.933603 0.582560 0.879171 S\n0.066397 0.417440 0.120829 S\n0.947971 0.884423 0.166595 Cl\n0.630010 0.247125 0.978297 Cl\n0.052029 0.115576 0.833405 Cl\n0.130010 0.752874 0.521703 Cl\n0.447971 0.115576 0.333405 Cl\n0.869991 0.247125 0.478297 Cl\n0.369990 0.752874 0.021703 Cl\n0.552029 0.884424 0.666595 Cl\n",
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"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 2.22053361309945,
"density_atomic": 0.04651998008384803,
"volume": 343.93823839050356,
"volume_molar": 12.945278027087802,
"formula_full": "C4 S4 Cl8",
"formula_reduced": "CSCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.04968453375,
"spacegroup": 14
}
]
}