yuanpeng / isodistort_request_working.json

{ "input": "displaydistort", "spacegroup": "187 P-6m2 D3h-1", "settingaxesm": "a(b)c ", "settingcell": "1", "settingorigin": "2", "settingaxesh": "h", "settingaxeso": "abc ", "settingssg": "standard", "parentsetting": "283", "parentsettingstring": "", "lattparam": "a= 5.65049, b= 5.65049, c= 14.47072, alpha= 90.00000, beta= 90.00000, gamma= 120.00000", "dlattparam": " 5.6504939999999992 5.6504939999999992 14.470725000000000 90.000000000000000 90.000000000000000 120.00000000000000", "wycount": " 12", "wypointer001": "1327", "wynumber001": " 7", "wytype001": " 1", "wyckoff001": "2g (0,0,z), z= 0.20916", "wyatom001": "Ba1", "wyatomtype001": "Ba", "wyparam001": " 0.0000000000000000 0.0000000000000000 0.20916000000000001", "wyocc001": " 1.0000000000000000", "wypointer002": "1329", "wynumber002": " 9", "wytype002": " 1", "wyckoff002": "2i (2/3,1/3,z), z= 0.35448", "wyatom002": "Ba2", "wyatomtype002": "Ba", "wyparam002": " 0.0000000000000000 0.0000000000000000 0.35448000000000007", "wyocc002": " 1.0000000000000000", "wypointer003": "1323", "wynumber003": " 3", "wytype003": " 1", "wyckoff003": "1c (1/3,2/3,0)", "wyatom003": "Ba3", "wyatomtype003": "Ba", "wyparam003": " 0.0000000000000000 0.0000000000000000 0.0000000000000000", "wyocc003": " 1.0000000000000000", "wypointer004": "1322", "wynumber004": " 2", "wytype004": " 1", "wyckoff004": "1b (0,0,1/2)", "wyatom004": "Ba4", "wyatomtype004": "Ba", "wyparam004": " 0.0000000000000000 0.0000000000000000 0.0000000000000000", "wyocc004": " 1.0000000000000000", "wypointer005": "1328", "wynumber005": " 8", "wytype005": " 2", "wyckoff005": "2h (1/3,2/3,z), z= 0.22872", "wyatom005": "Co1", "wyatomtype005": "Co", "wyparam005": " 0.0000000000000000 0.0000000000000000 0.22872000000000001", "wyocc005": " 1.0000000000000000", "wypointer006": "1328", "wynumber006": " 8", "wytype006": " 2", "wyckoff006": "2h (1/3,2/3,z), z= 0.41457", "wyatom006": "Co2", "wyatomtype006": "Co", "wyparam006": " 0.0000000000000000 0.0000000000000000 0.41457000000000005", "wyocc006": " 1.0000000000000000", "wypointer007": "1329", "wynumber007": " 9", "wytype007": " 2", "wyckoff007": "2i (2/3,1/3,z), z= 0.12499", "wyatom007": "Co3", "wyatomtype007": "Co", "wyparam007": " 0.0000000000000000 0.0000000000000000 0.12499000000000003", "wyocc007": " 1.0000000000000000", "wypointer008": "1321", "wynumber008": " 1", "wytype008": " 3", "wyckoff008": "1a (0,0,0)", "wyatom008": "Cl1", "wyatomtype008": "Cl", "wyparam008": " 0.0000000000000000 0.0000000000000000 0.0000000000000000", "wyocc008": " 1.0000000000000000", "wypointer009": "1334", "wynumber009": "14", "wytype009": " 4", "wyckoff009": "6n (x,-x,z), x= 0.18523, z= 0.33350", "wyatom009": "O1", "wyatomtype009": "O", "wyparam009": " 0.18523000000000001 0.0000000000000000 0.33349999999999996", "wyocc009": " 1.0000000000000000", "wypointer010": "1334", "wynumber010": "14", "wytype010": " 4", "wyckoff010": "6n (x,-x,z), x= 0.49002, z= 0.16610", "wyatom010": "O2", "wyatomtype010": "O", "wyparam010": " 0.49002000000000001 0.0000000000000000 0.16610000000000000", "wyocc010": " 1.0000000000000000", "wypointer011": "1331", "wynumber011": "11", "wytype011": " 4", "wyckoff011": "3k (x,-x,1/2), x= 0.48470", "wyatom011": "O3", "wyatomtype011": "O", "wyparam011": " 0.48470000000000002 0.0000000000000000 0.0000000000000000", "wyocc011": " 1.0000000000000000", "wypointer012": "1330", "wynumber012": "10", "wytype012": " 4", "wyckoff012": "3j (x,-x,0), x=-0.27856", "wyatom012": "O4", "wyatomtype012": "O", "wyparam012": " -0.27856000000000003 0.0000000000000000 0.0000000000000000", "wyocc012": " 1.0000000000000000", "includedisplacive001": "true", "includedisplacive002": "true", "includedisplacive003": "true", "includedisplacive004": "true", "includestrain": "true", "irrepcount": "1", "kvec1": "A, k17 (0,0,1/2)", "kvecnumber1": " 5", "kparam1": " 0 0 0 1", "nmodstar1": "0", "irrep1": "A1, k17t1", "irrpointer1": " 8458", "isofilename": " ", "orderparam": "P1 (a) 187 P-6m2, basis={(1,0,0),(0,1,0),(0,0,2)}, origin=(0,0,0), s=2, i=2, k-active= (0,0,1/2) CHECKED", "isosubgroup": " 8859", "subgroupsym": " 187", "subgroupsetting": " 283", "subgroupsettingstring": "", "modesfilename": "isodistort_42992.iso ", "atomsfilename": " ", "lattparamsubstring": "a=5.65049, b=5.65049, c=28.94145, alpha=90.00000, beta=90.00000, gamma=120.00000", "origintype": "structurefile", "inputvalues": "false", "atomicradius": "0.4", "bondlength": "2.50", "modeamplitude": "1.0", "strainamplitude": "0.1" }