Revision of isodistort_request_working.json

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{

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"input": "displaydistort",

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"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",

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"isosubgroup": " 8859",

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"subgroupsym": " 187",

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"subgroupsetting": " 283",

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"subgroupsettingstring": "",

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"modesfilename": "isodistort_42992.iso ",

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"atomsfilename": " ",

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"lattparamsubstring": "a=5.65049, b=5.65049, c=28.94145, alpha=90.00000, beta=90.00000, gamma=120.00000",

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"inputvalues": "false",

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"atomicradius": "0.4",

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"bondlength": "2.50",

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"modeamplitude": "1.0",

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"strainamplitude": "0.1"

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}

yuanpeng / isodistort_request_working.json

yuanpeng gist felülvizsgálása 1756180476. Revízióhoz ugrás

		@@ -0,0 +1,138 @@
1	+	{
2	+	"input": "displaydistort",
3	+	"spacegroup": "187 P-6m2 D3h-1",
4	+	"settingaxesm": "a(b)c ",
5	+	"settingcell": "1",
6	+	"settingorigin": "2",
7	+	"settingaxesh": "h",
8	+	"settingaxeso": "abc ",
9	+	"settingssg": "standard",
10	+	"parentsetting": "283",
11	+	"parentsettingstring": "",
12	+	"lattparam": "a= 5.65049, b= 5.65049, c= 14.47072, alpha= 90.00000, beta= 90.00000, gamma= 120.00000",
13	+	"dlattparam": " 5.6504939999999992 5.6504939999999992 14.470725000000000 90.000000000000000 90.000000000000000 120.00000000000000",
14	+	"wycount": " 12",
15	+	"wypointer001": "1327",
16	+	"wynumber001": " 7",
17	+	"wytype001": " 1",
18	+	"wyckoff001": "2g (0,0,z), z= 0.20916",
19	+	"wyatom001": "Ba1",
20	+	"wyatomtype001": "Ba",
21	+	"wyparam001": " 0.0000000000000000 0.0000000000000000 0.20916000000000001",
22	+	"wyocc001": " 1.0000000000000000",
23	+	"wypointer002": "1329",
24	+	"wynumber002": " 9",
25	+	"wytype002": " 1",
26	+	"wyckoff002": "2i (2/3,1/3,z), z= 0.35448",
27	+	"wyatom002": "Ba2",
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30	+	"wyocc002": " 1.0000000000000000",
31	+	"wypointer003": "1323",
32	+	"wynumber003": " 3",
33	+	"wytype003": " 1",
34	+	"wyckoff003": "1c (1/3,2/3,0)",
35	+	"wyatom003": "Ba3",
36	+	"wyatomtype003": "Ba",
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38	+	"wyocc003": " 1.0000000000000000",
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51	+	"wyatom005": "Co1",
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111	+	"includedisplacive001": "true",
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116	+	"irrepcount": "1",
117	+	"kvec1": "A, k17 (0,0,1/2)",
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120	+	"nmodstar1": "0",
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123	+	"isofilename": " ",
124	+	"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",
125	+	"isosubgroup": " 8859",
126	+	"subgroupsym": " 187",
127	+	"subgroupsetting": " 283",
128	+	"subgroupsettingstring": "",
129	+	"modesfilename": "isodistort_42992.iso ",
130	+	"atomsfilename": " ",
131	+	"lattparamsubstring": "a=5.65049, b=5.65049, c=28.94145, alpha=90.00000, beta=90.00000, gamma=120.00000",
132	+	"origintype": "structurefile",
133	+	"inputvalues": "false",
134	+	"atomicradius": "0.4",
135	+	"bondlength": "2.50",
136	+	"modeamplitude": "1.0",
137	+	"strainamplitude": "0.1"
138	+	}