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124 .\" ========================================================================
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125 .\"
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126 .IX Title "INFOPERIODICTABLEELEMENTS 1"
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127 .TH INFOPERIODICTABLEELEMENTS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
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128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes
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129 .\" way too many mistakes in technical documents.
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130 .if n .ad l
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131 .nh
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132 .SH "NAME"
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133 InfoPeriodicTableElements.pl \- List atomic properties of elements
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134 .SH "SYNOPSIS"
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135 .IX Header "SYNOPSIS"
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136 InfoPeriodicTableElements.pl ElementID(s)...
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137 .PP
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138 InfoPeriodicTableElements.pl [\fB\-h, \-\-help\fR]
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139 [\fB\-m, \-\-mode\fR ElementID | AmericanGroupLabel | EuropeanGroupLabel | GroupNumber | GroupName | PeriodNumber | All]
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140 [\fB\-\-outdelim\fR comma | tab | semicolon] [\fB\-\-output\fR \s-1STDOUT\s0 | File] [\fB\-\-outputstyle\fR ElementBlock | ElementRows]
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141 [\fB\-o, \-\-overwrite\fR] [\fB\-\-precision\fR number] [\fB\-\-propertiesmode\fR Categories | Names | All]
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142 [\fB\-p, \-\-properties\fR CategoryName,[CategoryName,...] | PropertyName,[PropertyName,...]]
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143 [\fB\-\-propertieslinting\fR ByGroup | Alphabetical] [\fB\-q, \-\-quote\fR yes | no] [\fB\-r, \-\-root\fR rootname]
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144 [\fB\-w, \-\-workingdir\fR dirname] ElementID(s)...
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145 .SH "DESCRIPTION"
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146 .IX Header "DESCRIPTION"
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147 List atomic properties of elements in the periodic table. A variety of methods are available to
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148 specify elements of interest: atomic numbers, element symbols, American or European style group
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149 labels, \s-1IUPAC\s0 group numbers, period numbers, and group names.
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150 .PP
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151 Atomic properties data, in addition to basic information about the periodic table elements, is
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152 also available for these categories: atomic radii, bulk properties, common valences, electronegativities,
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153 electron affinities, historical data, ionization energies, natural isotopes, oxidation states,
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154 and thermal properties.
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155 .PP
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156 Natural isotopes data include mass number, relative atomic mass and percent natural
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157 abundance for each isotope of an element.
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158 .SH "PARAMETERS"
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159 .IX Header "PARAMETERS"
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160 .IP "\fBElementIDs\fR \fIElementSymbol [AtomicNumber...] | GroupLabel [GroupLabel...] | GroupNumbel [GroupNumber...] | PeriodNumber [PeriodNumbe...]\fR" 4
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161 .IX Item "ElementIDs ElementSymbol [AtomicNumber...] | GroupLabel [GroupLabel...] | GroupNumbel [GroupNumber...] | PeriodNumber [PeriodNumbe...]"
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162 Command line specification of elements is mode specific. In general, it's a space delimited list of values to identify
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163 elements. All element IDs must correspond to a specific mode; mixed specifications is not supported.
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164 .Sp
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165 For \fIElementID\fR mode, input value format is: \fIAtomicNumber [ElementSymbol ...]\fR. Default: \fIH\fR.
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166 Examples:
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167 .Sp
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168 .Vb 5
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169 \& C
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170 \& 6
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171 \& C N O P S Cl
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172 \& 6 7 8 15 16 17
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173 \& C 7 8 15 S 17
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174 .Ve
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175 .Sp
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176 For \fIAmericanGroupLabel\fR mode, input value format is: \fIGroupLabel [GroupLabel ...]\fR. Default: \fI\s-1IA\s0\fR. Possible
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177 group label values are: \fI\s-1IA\s0 \s-1IIA\s0 \s-1IIIB\s0 \s-1IVB\s0 \s-1VB\s0 \s-1VIB\s0 \s-1VIIB\s0 \s-1VIII\s0 or \s-1VIIIB\s0 \s-1IB\s0 \s-1IIB\s0 \s-1IIIA\s0 \s-1IVA\s0 \s-1VA\s0,
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178 \&\s-1VIA\s0, \s-1VIIA\s0, \s-1VIIA\s0\fR. Examples:
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179 .Sp
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180 .Vb 2
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181 \& IA
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182 \& IA IVA IIB
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183 .Ve
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184 .Sp
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185 For \fIEuropeanGroupLabel\fR mode, input value format is: \fIGroupLabel [GroupLabel ...]\fR. Default: \fI\s-1IA\s0\fR. Possible
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186 group label values are: \fI\s-1IA\s0 \s-1IIA\s0 \s-1IIIA\s0 \s-1IVA\s0 \s-1VA\s0 \s-1VIA\s0 \s-1VIIA\s0 \s-1VIII\s0 or \s-1VIIIA\s0 \s-1IB\s0 \s-1IIB\s0 \s-1IIIB\s0 \s-1IVB\s0 \s-1VB\s0,
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187 \&\s-1VIB\s0 \s-1VIIB\s0 \s-1VIIB\s0\fR. Examples:
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188 .Sp
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189 .Vb 2
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190 \& IA
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191 \& IA IVB IIB
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192 .Ve
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193 .Sp
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194 For \s-1IUPAC\s0 \fIGroupNumber\fR mode, input value format is: \fIGroupNumber [GroupNumber...]\fR. Default: \fI1\fR. Possible
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195 group label values are: \fI1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18\fR. Examples:
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196 .Sp
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197 .Vb 2
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198 \& 1
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199 \& 1 14 12
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200 .Ve
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201 .Sp
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202 For \fIGroupName\fR mode, input value format is: \fIGroupName [GroupName...]\fR. Default: \fIAlkaliMetals\fR. Possible
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203 group name values are: \fIAlkaliMetals AlkalineEarthMetals Chalcogens CoinageMetals Halogens
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204 NobleGases Pnictogens Lanthanides or Lanthanoids, Actinides or Actinoids\fR. Examples:
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205 .Sp
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206 .Vb 2
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207 \& AlkaliMetals
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208 \& AlkaliMetals Halogens NobleGases
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209 .Ve
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210 .Sp
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211 For \fIPeriodNumber\fR mode, input value format is: \fIPeriodNumber [PeriodNumber,...]\fR. Default: \fI1\fR. Possible
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212 group label values are: \fI1 2 3 4 5 6 7\fR. Examples:
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213 .Sp
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214 .Vb 2
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215 \& 1
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216 \& 1 2 3
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217 .Ve
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218 .Sp
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219 For \fIAll\fR mode, no input value is needed and atomic properties information is listed for all the
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220 elements.
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221 .SH "OPTIONS"
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222 .IX Header "OPTIONS"
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223 .IP "\fB\-h, \-\-help\fR" 4
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224 .IX Item "-h, --help"
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225 Print this help message.
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226 .IP "\fB\-m, \-\-mode\fR \fIElementID | AmericanGroupLabel | EuropeanGroupLabel | GroupNumber | GroupName | PeriodNumber | All\fR" 4
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227 .IX Item "-m, --mode ElementID | AmericanGroupLabel | EuropeanGroupLabel | GroupNumber | GroupName | PeriodNumber | All"
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228 Specify elements for listing atomic properties using one of these methods: atomic numbers
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229 and/or element symbols list, American style group labels, European style group labels, \s-1IUPAC\s0
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230 group number, group names, period numbers, or all elements.
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231 .Sp
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232 Possible values: \fIElementID, AmericanGroupLabel, EuropeanGroupLabel, GroupNumber,
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233 GroupName, PeriodNumber, All\fR. Default: \fIElementID\fR.
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234 .IP "\fB\-\-outdelim\fR \fIcomma | tab | semicolon\fR" 4
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235 .IX Item "--outdelim comma | tab | semicolon"
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236 Output text file delimiter. Possible values: \fIcomma, tab, or semicolon\fR
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237 Default value: \fIcomma\fR.
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238 .IP "\fB\-\-output\fR \fI\s-1STDOUT\s0 | File\fR" 4
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239 .IX Item "--output STDOUT | File"
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240 List information at \s-1STDOUT\s0 or write it to a file. Possible values: \fI\s-1STDOUT\s0 or File\fR. Default:
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241 \&\fI\s-1STDOUT\s0\fR. \fB\-r, \-\-root\fR option is used to generate output file name.
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242 .IP "\fB\-\-outputstyle\fR \fIElementBlock | ElementRows\fR" 4
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243 .IX Item "--outputstyle ElementBlock | ElementRows"
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244 Specify how to list element information: add a new line for each property and present it as a block
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245 for each element; or include all properties in one line and show it as a single line.
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246 .Sp
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247 Possible values: \fIElementBlock | ElementRows\fR. Default: \fIElementBlock\fR
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248 .Sp
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249 An example for \fIElementBlock\fR output style:
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250 .Sp
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251 .Vb 6
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252 \& Atomic number: 1
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253 \& Element symbol: H
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254 \& Element name: Hydrogen
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255 \& Atomic weight: 1.00794
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256 \& ... ...
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257 \& ... ...
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258 \&
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259 \& Atomic number: 6
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260 \& Element symbol: C
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261 \& Element name: Carbon
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262 \& Atomic weight: 12.0107
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263 \& ... ...
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264 \& ... ...
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265 .Ve
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266 .Sp
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267 An example for \fIElementRows\fR output style:
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268 .Sp
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269 .Vb 3
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270 \& Atomic number, Element symbol, Elemenet name, Atomic weight, ...
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271 \& 1,H,Hydrogen,1.00794,..
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272 \& 6,C,Carbon,12.0107,..
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273 .Ve
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274 .IP "\fB\-o, \-\-overwrite\fR" 4
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275 .IX Item "-o, --overwrite"
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276 Overwrite existing files.
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277 .IP "\fB\-\-precision\fR \fInumber\fR" 4
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278 .IX Item "--precision number"
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279 Precision for listing numerical values. Default: up to \fI4\fR decimal places.
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280 Valid values: positive integers.
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281 .IP "\fB\-\-propertiesmode\fR \fICategories | Names | All\fR" 4
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282 .IX Item "--propertiesmode Categories | Names | All"
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283 Specify how property names are specified: use category names; explicit list of property names; or
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284 use all available properties. Possible values: \fICategories, Names, or All\fR. Default: \fICategories\fR.
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285 .Sp
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286 This option is used in conjunction with \fB\-p, \-\-properties\fR option to specify properties of
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287 interest.
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288 .IP "\fB\-p, \-\-properties\fR \fICategoryName,[CategoryName,...] | PropertyName,[PropertyName,...]\fR" 4
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289 .IX Item "-p, --properties CategoryName,[CategoryName,...] | PropertyName,[PropertyName,...]"
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290 This option is \fB\-\-propertiesmode\fR specific. In general, it's a list of comma separated category or
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291 property names.
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292 .Sp
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293 Specify which atomic properties information to list for the elements specified using command line
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294 parameters: list basic and/or isotope information; list all available information; or specify a comma
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295 separated list of atomic property names.
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296 .Sp
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297 Possible values: \fIBasic| BasicAndNaturalIsotope | NaturalIsotope | PropertyName,[PropertyName,...]\fR.
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298 Default: \fIBasic\fR.
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299 .Sp
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300 \&\fIBasic\fR includes: \fIAtomicNumber, ElementSymbol, ElementName, AtomicWeight, GroundStateConfiguration,
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301 GroupNumber, PeriodNumber, FirstIonizationEnergy\fR.
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302 .Sp
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303 \&\fINaturalIsotope\fR includes: \fIAtomicNumber, ElementSymbol, ElementName, MassNumber,
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304 RelativeAtomicMass, NaturalAbundance\fR.
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305 .Sp
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306 Here is a complete list of available properties: AllenElectronegativity, AllredRochowElectronegativity, AtomicNumber,
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307 AtomicRadiusCalculated, AtomicRadiusEmpirical, AtomicWeight, Block, BoilingPoint, BondLength,
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308 BrinellHardness, BulkModulus, Classification, CoefficientOfLinearExpansion, Color,
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309 CommonValences, LowestCommonValence, HighestCommonValence,
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310 CommonOxidationNumbers, LowestCommonOxidationNumber, HighestCommonOxidationNumber,
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311 CovalentRadiusEmpirical, CriticalTemperature, DensityOfSolid, DiscoveredAt, DiscoveredBy,
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312 DiscoveredWhen, ElectricalResistivity, ElectronAffinity, ElementName, ElementSymbol, EnthalpyOfAtmization,
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313 EnthalpyOfFusion, EnthalpyOfVaporization, FirstIonizationEnergy, GroundStateConfiguration, GroundStateLevel,
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314 GroupName, GroupNumber, NaturalIsotopeData, MeltingPoint, MineralHardness, MolarVolume,
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315 MullikenJaffeElectronegativity, OriginOfName, PaulingElectronegativity, PeriodNumber, PoissonsRatio,
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316 Reflectivity, RefractiveIndex, RigidityModulus, SandersonElectronegativity, StandardState,
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317 SuperconductionTemperature, ThermalConductivity, VanderWaalsRadius, VelocityOfSound, VickersHardness,
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318 YoungsModulus.
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319 .IP "\fB\-\-propertieslisting\fR \fIByGroup | Alphabetical\fR" 4
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320 .IX Item "--propertieslisting ByGroup | Alphabetical"
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321 Specify how to list properties for elements: group by category or an alphabetical by
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322 property names. Possible values: \fIByGroup or Alphabetical\fR. Default: \fIByGroup\fR.
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323 During \fIAlphabetical\fR listing, element identification data \- \fIAtomicNumber, ElementSymbol,
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324 ElementName\fR \- is show first, and natural isotope data \- \fIMassNumber, RelativeAtomicMass,
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325 NaturalAbundance\fR \- is listed in the end.
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326 .IP "\fB\-q, \-\-quote\fR \fIyes | no\fR" 4
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327 .IX Item "-q, --quote yes | no"
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328 Put quotes around column values in output text file. Possible values: \fIyes or
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329 no\fR. Default value: \fIyes\fR.
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330 .IP "\fB\-r, \-\-root\fR \fIrootname\fR" 4
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331 .IX Item "-r, --root rootname"
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332 New text file name is generated using the root: <Root>.<Ext>. File name is only
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333 used during \fIFile\fR value of \fB\-o, \-\-output\fR option.
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334 .Sp
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335 Default file name: PeriodicTableElementsInfo<mode>.<Ext>. The csv, and tsv
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336 <Ext> values are used for comma/semicolon, and tab delimited text files respectively.
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337 .IP "\fB\-w, \-\-workingdir\fR \fIdirname\fR" 4
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338 .IX Item "-w, --workingdir dirname"
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339 Location of working directory. Default: current directory.
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340 .SH "EXAMPLES"
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341 .IX Header "EXAMPLES"
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342 To list basic atomic properties information for element H, type:
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343 .PP
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344 .Vb 1
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345 \& % InfoPeriodicTableElements.pl
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346 .Ve
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347 .PP
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348 To list basic atomic properties information for elements C,N,O and F, type:
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349 .PP
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350 .Vb 1
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351 \& % InfoPeriodicTableElements.pl C N O F
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352 .Ve
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353 .PP
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354 To list all available atomic properties information for elements C,N,O and F, type:
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355 .PP
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356 .Vb 1
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357 \& % InfoPeriodicTableElements.pl \-\-propertiesmode all 6 N O 9
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358 .Ve
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359 .PP
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360 To list basic and natural isotope information for elements C,N,O and F, type:
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361 .PP
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362 .Vb 2
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363 \& % InfoPeriodicTableElements.pl \-\-propertiesmode Categories
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364 \& \-\-properties BasicAndNaturalIsotope C N O F
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365 .Ve
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366 .PP
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367 To list AtomicNumber, ElementName, AtomicWeight and CommonValences information
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368 for elements C,N,O and F, type:
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369 .PP
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370 .Vb 3
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371 \& % InfoPeriodicTableElements.pl \-\-propertiesmode Names
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372 \& \-\-properties AtomicNumber,ElementName,AtomicWeight,CommonValences
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373 \& C N O F
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374 .Ve
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375 .PP
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376 To alphabetically list basic and natural isotope information for elements C,N,O and F in rows instead of
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377 element blocks with quotes around the values, type:
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378 .PP
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379 .Vb 3
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380 \& % InfoPeriodicTableElements.pl \-\-propertiesmode Categories
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381 \& \-\-properties BasicAndNaturalIsotope \-\-propertieslisting alphabetical
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382 \& \-\-outdelim comma \-\-outputstyle ElementRows \-\-quote yes C N O F
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383 .Ve
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384 .PP
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385 To alphabetically list all available atomic information for elements C,N,O and F in rows instead of
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386 element blocks with quotes around the values and write them into a file ElementProperties.csv, type:
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387 .PP
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388 .Vb 4
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389 \& % InfoPeriodicTableElements.pl \-\-propertiesmode Categories
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390 \& \-\-properties BasicAndNaturalIsotope \-\-propertieslisting alphabetical
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391 \& \-\-outdelim comma \-\-outputstyle ElementRows \-\-quote yes
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392 \& \-\-output File \-r ElementsProperties \-o \-m All
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393 .Ve
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394 .PP
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395 To list basic atomic properties information for elements in groups \s-1IA\s0 and \s-1VIA\s0 using American
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396 style group labels, type:
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397 .PP
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398 .Vb 1
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399 \& % InfoPeriodicTableElements.pl \-m AmericanGroupLabel IA VIA
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400 .Ve
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401 .PP
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402 To list basic atomic properties information for elements in groups \s-1IA\s0 and \s-1VB\s0 using European
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403 style group labels, type:
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404 .PP
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405 .Vb 1
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406 \& % InfoPeriodicTableElements.pl \-m AmericanGroupLabel IA VB
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407 .Ve
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408 .PP
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409 To list basic atomic properties information for elements in groups Halogens and NobleGases, type:
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410 .PP
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411 .Vb 1
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412 \& % InfoPeriodicTableElements.pl \-m GroupName Halogens NobleGases
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413 .Ve
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414 .SH "AUTHOR"
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415 .IX Header "AUTHOR"
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416 Manish Sud <msud@san.rr.com>
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417 .SH "SEE ALSO"
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418 .IX Header "SEE ALSO"
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419 InfoAminoAcids.pl InfoNucleicAcids.pl
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420 .SH "COPYRIGHT"
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421 .IX Header "COPYRIGHT"
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422 Copyright (C) 2015 Manish Sud. All rights reserved.
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423 .PP
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424 This file is part of MayaChemTools.
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425 .PP
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426 MayaChemTools is free software; you can redistribute it and/or modify it under
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427 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
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428 Software Foundation; either version 3 of the License, or (at your option)
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429 any later version.
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