A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60 (hdl:21.15109/CONCORDA/ZDGWFL)

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Part 1: Document Description
Part 2: Study Description
Part 3: Data Files Description
Part 4: Variable Description
Part 5: Other Study-Related Materials
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Document Description

Citation

Title:

A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60

Identification Number:

hdl:21.15109/CONCORDA/ZDGWFL

Distributor:

ARP

Date of Distribution:

2023-09-28

Version:

1

Bibliographic Citation:

Temleitner, Laszlo, 2023, "A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60", https://hdl.handle.net/21.15109/CONCORDA/ZDGWFL, ARP, V1, UNF:6:UTjajACSGnPBG+WxrKsGEA== [fileUNF]

Study Description

Citation

Title:

A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60

Identification Number:

hdl:21.15109/CONCORDA/ZDGWFL

Authoring Entity:

Temleitner, Laszlo (Wigner Research Centre for Physics)

Grant Number:

KH130425

Distributor:

ARP

Access Authority:

Temleitner, Laszlo

Depositor:

Temleitner, Laszlo

Date of Deposit:

2023-09-25

Holdings Information:

https://hdl.handle.net/21.15109/CONCORDA/ZDGWFL

Study Scope

Keywords:

Physics, Chemistry, Orientational correlations, Molecular dynamic simulations, Supercritical liquid, Plastic crystal, Fullerene

Abstract:

Simulated datasets, and source code of the applied programs related to the publication appeared in Journal of Molecular Liquids Volume 341, 1 November 2021, 116916 (https://doi.org/10.1016/j.molliq.2021.116916) <br> <br> The orientational correlation scheme introduced earlier for tetrahedral molecules is extended to being able to classify orientational correlations between pairs of high-symmetry molecules. While in the original algorithm, a given orientation of a pair of tetrahedral molecules is characterized unambiguously by the number of ligand atoms that can be found between two planes that contain each centre and perpendicular to the centre-centre connecting line, in the generalized algorithm, the planes are replaced by cones, whose apex angles are set according to the symmetry of each molecule. To demonstrate the method's applicability, the octahedral-shaped SF6 molecule is studied in a wide range of phases (gaseous, supercritical fluid, liquid and plastic crystalline) using classical molecular dynamics. By analyzing the orientational correlations, a close-contact region in the first coordination shell and a medium-range order behaviour are identified in the non-crystalline phases. While the former is invariant to changes in the density, the latter showed longer-ranged correlations as density is raised. In the plastic crystalline state, fluorine atoms are oriented along the lattice directions with higher probability. To test the method for icosahedral symmetries, the crystalline structures of room temperature C60 are generated by three sets of potentials that produce different local arrangements. The novel analysis provided quantitative results on preferred arrangements.

Methodology and Processing

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

Title:

László Temleitner, A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60, Journal of Molecular Liquids, Volume 341, 2021, 116916, ISSN 0167-7322

Identification Number:

10.1016/j.molliq.2021.116916

Bibliographic Citation:

László Temleitner, A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF6 and C60, Journal of Molecular Liquids, Volume 341, 2021, 116916, ISSN 0167-7322

File Description--f12589

File: figure_6_data.tab

  • Number of cases: 5664

  • No. of variables per record: 22

  • Type of File: text/tab-separated-values

Notes:

UNF:6:+s/sqTrg4gx6WTdK7tyZPQ==

File Description--f12526

File: figures_3_4_5_data.tab

  • Number of cases: 1284

  • No. of variables per record: 50

  • Type of File: text/tab-separated-values

Notes:

UNF:6:AwSy7SbaTIKmm+/CuGnQsA==

File Description--f12504

File: table_1_data.tab

  • Number of cases: 4

  • No. of variables per record: 10

  • Type of File: text/tab-separated-values

Notes:

UNF:6:6YcqNnOvuaKFoQxhY2gCQg==

Variable Description

List of Variables:

Variables

r_CC[Å]

f12589 Location:

Summary Statistics: Mean 28.325; Max. 56.64; Valid 5664.0; Min. 0.01; StDev 16.35200293542048

Variable Format: numeric

Notes: UNF:6:BXkZRRtDE/f2BNSI4xiLGg==

g_CC_Grifalco

f12589 Location:

Summary Statistics: Min. 0.0; Mean 0.8823576954244036; StDev 2.0807877420748033; Max. 22.6038; Valid 5664.0

Variable Format: numeric

Notes: UNF:6:j+6CXGO2Yb4K2wXaUnJ2Dw==

g_CC_Lu

f12589 Location:

Summary Statistics: StDev 2.018233426381783; Min. 0.0; Valid 5664.0; Mean 0.8823627502337017; Max. 21.564

Variable Format: numeric

Notes: UNF:6:pSHE2Qa5H1YB8UNlH0i6wQ==

g_CC_Sprik

f12589 Location:

Summary Statistics: StDev 1.2678134213439176; Mean 0.8824738795582661; Valid 5664.0; Min. 0.0; Max. 10.7806;

Variable Format: numeric

Notes: UNF:6:PnHdVe7dFxI1uRBLKILcIw==

p_11_Girifalco

f12589 Location:

Summary Statistics: Valid 5664.0; Mean 0.05106147979696389; Min. 0.0; Max. 1.0; StDev 0.07941006976399578

Variable Format: numeric

Notes: UNF:6:Y0yjJV3QkOi4DcXH5v6lfg==

p_12_Girifalco

f12589 Location:

Summary Statistics: Max. 1.0; Mean 0.14954714729872756; StDev 0.15200454714556855; Valid 5664.0; Min. 0.0

Variable Format: numeric

Notes: UNF:6:ThWZ8on6LpiP94VlbCeS3A==

p_22_Girifalco

f12589 Location:

Summary Statistics: Min. 0.0; Mean 0.15551457189265283; Valid 5664.0; StDev 0.14930527309650965; Max. 1.0;

Variable Format: numeric

Notes: UNF:6:wCroE1pQBKyXionqk8AWiQ==

p_13_Girifalco

f12589 Location:

Summary Statistics: Max. 1.0; StDev 0.08286500185212418; Valid 5664.0; Min. 0.0; Mean 0.06929920559675204;

Variable Format: numeric

Notes: UNF:6:Q8A8HULaOCDhSubLSJGsng==

p_23_Girifalco

f12589 Location:

Summary Statistics: StDev 0.16063986377656445; Valid 5664.0; Mean 0.15811636069915191; Min. 0.0; Max. 1.0;

Variable Format: numeric

Notes: UNF:6:vhBKPw1m5LQvhR33NugGHQ==

p_33_Girifalco

f12589 Location:

Summary Statistics: StDev 0.061947351380887354; Min. 0.0; Valid 5664.0; Max. 1.0; Mean 0.04516882588453478;

Variable Format: numeric

Notes: UNF:6:HLGbOS+ISlmMYkl/oixJVA==

p_11_Lu

f12589 Location:

Summary Statistics: Valid 5664.0; StDev 0.09057110895220004; Mean 0.05836010224399776; Min. 0.0; Max. 1.0

Variable Format: numeric

Notes: UNF:6:2RkgavsFW81iQAgFiABk2w==

p_12_Lu

f12589 Location:

Summary Statistics: Min. 0.0; Valid 5664.0; Mean 0.15665258192090525; Max. 1.0; StDev 0.14267527053834703

Variable Format: numeric

Notes: UNF:6:q2r2GtEyijCXWVE9mVoryg==

p_22_Lu

f12589 Location:

Summary Statistics: Min. 0.0; StDev 0.1519577875936805; Mean 0.16634572132768544; Max. 1.0; Valid 5664.0;

Variable Format: numeric

Notes: UNF:6:28ryXYMOb1fW9V13e9egjw==

p_13_Lu

f12589 Location:

Summary Statistics: Mean 0.08303427507062207; Min. 0.0; Max. 1.0; StDev 0.11142098281066788; Valid 5664.0

Variable Format: numeric

Notes: UNF:6:CWm6S+GLaLgM2N+0hB1vNg==

p_23_Lu

f12589 Location:

Summary Statistics: StDev 0.1444601286209747; Max. 1.0; Min. 0.0; Valid 5664.0; Mean 0.16598033626412637

Variable Format: numeric

Notes: UNF:6:7jKvOp79Srws6swoR+6oew==

p_33_Lu

f12589 Location:

Summary Statistics: Min. 0.0; StDev 0.09154713131339783; Mean 0.05788133970868656; Max. 1.0; Valid 5664.0

Variable Format: numeric

Notes: UNF:6:5HWzWkvKPGRw3dM6TDUwmA==

p_11_Sprik

f12589 Location:

Summary Statistics: Mean 0.055222147228107324; StDev 0.051938619247692615; Valid 5664.0; Max. 1.0; Min. 0.0;

Variable Format: numeric

Notes: UNF:6:ppF+ygBq0wlsnYiZ7AX4ww==

p_12_Sprik

f12589 Location:

Summary Statistics: Max. 1.0; StDev 0.1125480728535004; Min. 0.0; Valid 5664.0; Mean 0.2052615206567788

Variable Format: numeric

Notes: UNF:6:Zc1AoZgvkt0jY0C/CYAmXw==

p_22_Sprik

f12589 Location:

Summary Statistics: Min. 0.0; Mean 0.19857842694209127; StDev 0.10423082413633762; Valid 5664.0; Max. 1.0

Variable Format: numeric

Notes: UNF:6:6FW2yEP7/ak7gsvUJI5Reg==

p_13_Sprik

f12589 Location:

Summary Statistics: StDev 0.06225634906010353; Mean 0.10346318260946348; Valid 5664.0; Max. 1.0; Min. 0.0;

Variable Format: numeric

Notes: UNF:6:mldCmviJnhTQaSFx8ls7kQ==

p_23_Sprik

f12589 Location:

Summary Statistics: Valid 5664.0; Max. 1.0; Min. 0.0; Mean 0.2035786846574857; StDev 0.10787401869919179

Variable Format: numeric

Notes: UNF:6:wIATrP2Tydm0kxz31o/Ivw==

p_33_Sprik

f12589 Location:

Summary Statistics: Min. 0.0; Valid 5664.0; Mean 0.0518200747298727; StDev 0.032980446567200235; Max. 1.0

Variable Format: numeric

Notes: UNF:6:mLAaGCQjcnFYbL7HVXCRtA==

r[Å]

f12526 Location:

Summary Statistics: Max. 128.35; Valid 1284.0; Min. 0.05; StDev 37.08031822948665; Mean 64.2

Variable Format: numeric

Notes: UNF:6:icPr5KSU2ectphg5TTbhMg==

g_CC_293.15K_10.2bar

f12526 Location:

Summary Statistics: Min. 0.0; Mean 0.9854794952492212; StDev 0.23997010133163357; Max. 2.79643; Valid 1284.0;

Variable Format: numeric

Notes: UNF:6:lAqq2FEKuFcTZ+nDflas3w==

p_11_293.15K_10.2bar

f12526 Location:

Summary Statistics: Mean 0.047002587247663555; StDev 0.009900701949476409; Max. 0.055317; Valid 1284.0; Min. 0.0;

Variable Format: numeric

Notes: UNF:6:MzibDBoKZIqdJ+x7Rl/xgg==

p_12_293.15K_10.2bar

f12526 Location:

Summary Statistics: Min. 0.0; Max. 0.260863; StDev 0.04752708674884676; Valid 1284.0; Mean 0.23692824626168224

Variable Format: numeric

Notes: UNF:6:c3uEuP1kErfI9z7cTh0MnQ==

p_22_293.15K_10.2bar

f12526 Location:

Summary Statistics: Max. 0.112631; Min. 0.0; Mean 0.09449988531152648; StDev 0.018397319701162446; Valid 1284.0

Variable Format: numeric

Notes: UNF:6:8ONKyBiqgIOB+4ksAgeSIw==

p_13_293.15K_10.2bar

f12526 Location:

Summary Statistics: Valid 1284.0; Max. 0.349031; Min. 0.0; Mean 0.2998342593457944; StDev 0.05604977530101563

Variable Format: numeric

Notes: UNF:6:TmSRoHRD5Zycctn1z94ZWg==

p_23_293.15K_10.2bar

f12526 Location:

Summary Statistics: Valid 1284.0; Max. 0.502488; Min. 0.0; StDev 0.04756658663802546; Mean 0.23985238473520248

Variable Format: numeric

Notes: UNF:6:AezzlBQw7BpP+V4wcgePgg==

p_33_293.15K_10.2bar

f12526 Location:

Summary Statistics: Min. 0.0; Valid 1284.0; Max. 0.381818; StDev 0.016865323815087634; Mean 0.04839352647975078

Variable Format: numeric

Notes: UNF:6:j8WYEJOnOqbzdjmkFrxb7A==

g_CC_398K_128bar

f12526 Location:

Summary Statistics: Mean 0.9359472776114082; Min. 0.0; Max. 1.95513; StDev 0.2980943907624038; Valid 561.0;

Variable Format: numeric

Notes: UNF:6:yZ3vogpY2kTpdSbDwJwdLg==

p_11_398K_128bar

f12526 Location:

Summary Statistics: Mean 0.04461041302852049; Valid 561.0; Min. 0.0; Max. 0.0567319; StDev 0.014548063230326319;

Variable Format: numeric

Notes: UNF:6:bwBF9wLTCBeQfxo32s7/sQ==

p_12_398K_128bar

f12526 Location:

Summary Statistics: Mean 0.22501909151515154; Valid 561.0; StDev 0.06954934877922278; Max. 0.260881; Min. 0.0;

Variable Format: numeric

Notes: UNF:6:5/vxH5mRHBgYoo2GWt9dpg==

p_22_398K_128bar

f12526 Location:

Summary Statistics: StDev 0.02686008031116085; Max. 0.103584; Min. 0.0; Mean 0.09017007450980392; Valid 561.0

Variable Format: numeric

Notes: UNF:6:zEPu5gxQwlFnPoZB6Cx01g==

p_13_398K_128bar

f12526 Location:

Summary Statistics: Min. 0.0; Max. 0.343291; Mean 0.2868943458110517; Valid 561.0; StDev 0.08078538242898933

Variable Format: numeric

Notes: UNF:6:hSjB13p8AYub9k6Dw7pjGg==

p_23_398K_128bar

f12526 Location:

Summary Statistics: Valid 561.0; StDev 0.07012327203344877; Mean 0.23204386096256685; Min. 0.0; Max. 0.48911;

Variable Format: numeric

Notes: UNF:6:B9L6D0MO8Kym/aBUW8SG7w==

p_33_398K_128bar

f12526 Location:

Summary Statistics: Valid 561.0; Max. 0.34; Mean 0.0481784265597148; StDev 0.026212019986622488; Min. 0.0

Variable Format: numeric

Notes: UNF:6:Llq7x/EYUbakviGXmCfeVQ==

g_CC_398K_155bar

f12526 Location:

Summary Statistics: Mean 0.9308712546992481; Max. 1.95111; Min. 0.0; Valid 532.0; StDev 0.3053705705147348

Variable Format: numeric

Notes: UNF:6:UMgFlHR+rCYBP9zgWGaxxA==

p_11_398K_155bar

f12526 Location:

Summary Statistics: Max. 0.0591167; Min. 0.0; Valid 532.0; Mean 0.044425681374060146; StDev 0.014931854301133874

Variable Format: numeric

Notes: UNF:6:UBEJYv7+GF7BJWq7qj4C6A==

p_12_398K_155bar

f12526 Location:

Summary Statistics: StDev 0.07129187437981482; Min. 0.0; Max. 0.263632; Mean 0.22392560962406016; Valid 532.0;

Variable Format: numeric

Notes: UNF:6:ZSPakLSVLj9xpBhLH1CxUw==

p_22_398K_155bar

f12526 Location:

Summary Statistics: Min. 0.0; Valid 532.0; StDev 0.02751390892396965; Max. 0.103067; Mean 0.08972030671052633

Variable Format: numeric

Notes: UNF:6:nif6hQdzPe8NSJK1iR+low==

p_13_398K_155bar

f12526 Location:

Summary Statistics: Max. 0.342299; StDev 0.08368790523889526; Mean 0.2849795902255639; Valid 532.0; Min. 0.0

Variable Format: numeric

Notes: UNF:6:i/uKGrEYsvcQFrhc7QAiGw==

p_23_398K_155bar

f12526 Location:

Summary Statistics: Min. 0.0; Valid 532.0; StDev 0.07233818505682474; Max. 0.483551; Mean 0.2304615921052632

Variable Format: numeric

Notes: UNF:6:OIqiOxebXBRzF+zXaye/7Q==

p_33_398K_155bar

f12526 Location:

Summary Statistics: Mean 0.047539845112781955; Min. 0.0; Max. 0.323214; StDev 0.024541030632830793; Valid 532.0

Variable Format: numeric

Notes: UNF:6:eJEI2xlRlgvz+S6lVnRAlA==

g_CC_398K_394bar

f12526 Location:

Summary Statistics: Valid 475.0; Min. 0.0; Mean 0.9224835815578948; StDev 0.32805201170930015; Max. 2.07771;

Variable Format: numeric

Notes: UNF:6:oMoDmsT77wRwT/R/ebDosg==

p_11_398K_394bar

f12526 Location:

Summary Statistics: Min. 0.0; Valid 475.0; StDev 0.015923010242331566; Mean 0.04409226626673684; Max. 0.0626025;

Variable Format: numeric

Notes: UNF:6:O5CN+KJ2tSv+mLDMaoki0w==

p_12_398K_394bar

f12526 Location:

Summary Statistics: Max. 0.274527; StDev 0.07528064978536343; Min. 0.0; Mean 0.22162868701894736; Valid 475.0;

Variable Format: numeric

Notes: UNF:6:1p2nHqi5COhWxnqweRkdHw==

p_22_398K_394bar

f12526 Location:

Summary Statistics: StDev 0.028996078420496427; Valid 475.0; Mean 0.08868917298947368; Max. 0.10507; Min. 0.0

Variable Format: numeric

Notes: UNF:6:DV8pxDpfhhdyn4zNyb8SOg==

p_13_398K_394bar

f12526 Location:

Summary Statistics: Max. 0.340632; StDev 0.08713198867984255; Mean 0.28237059789473684; Valid 475.0; Min. 0.0

Variable Format: numeric

Notes: UNF:6:UT27wZL5aDyQ9no/nzcxZg==

p_23_398K_394bar

f12526 Location:

Summary Statistics: Valid 475.0; Min. 0.0; Mean 0.22898259368421053; Max. 0.481363; StDev 0.07614238563470865;

Variable Format: numeric

Notes: UNF:6:TfIdyy+yegEXQRHF387gRQ==

p_33_398K_394bar

f12526 Location:

Summary Statistics: StDev 0.02917553704483398; Max. 0.354167; Min. 0.0; Valid 475.0; Mean 0.04792091431578947;

Variable Format: numeric

Notes: UNF:6:OvCfwU7+nMo6HoLJrStX/Q==

g_CC_398K_1827bar

f12526 Location:

Summary Statistics: Valid 433.0; Min. 0.0; Max. 2.39078; StDev 0.3609475892802734; Mean 0.9185680212471133

Variable Format: numeric

Notes: UNF:6:j471Ponfxkd3lYDEcrBp8A==

p_11_398K_1827bar

f12526 Location:

Summary Statistics: Valid 433.0; Mean 0.04418783176443417; Max. 0.0763128; StDev 0.017402526713867113; Min. 0.0;

Variable Format: numeric

Notes: UNF:6:bnzY4+s1Ppv7GqXNzKYcgQ==

p_12_398K_1827bar

f12526 Location:

Summary Statistics: Min. 0.0; Max. 0.297093; StDev 0.07943916980057547; Mean 0.22044893166281757; Valid 433.0

Variable Format: numeric

Notes: UNF:6:OABAAjuZAcerqixHjMb46A==

p_22_398K_1827bar

f12526 Location:

Summary Statistics: StDev 0.030277943678047706; Mean 0.08782900205542725; Max. 0.107217; Min. 0.0; Valid 433.0

Variable Format: numeric

Notes: UNF:6:hV9AB8KMHrxzLqM6R38ugg==

p_13_398K_1827bar

f12526 Location:

Summary Statistics: Max. 0.339196; StDev 0.09075751780154562; Min. 0.0; Valid 433.0; Mean 0.2792135519630485

Variable Format: numeric

Notes: UNF:6:3lnbPhw1ZTI15GfETs/dEQ==

p_23_398K_1827bar

f12526 Location:

Summary Statistics: Max. 0.485951; Mean 0.22606299769053118; Valid 433.0; Min. 0.0; StDev 0.0796795713511108

Variable Format: numeric

Notes: UNF:6:OUwwIPJDYCvcj+lP1OybmQ==

p_33_398K_1827bar

f12526 Location:

Summary Statistics: Mean 0.0475694623556582; Valid 433.0; Min. 0.0; StDev 0.03142769531224855; Max. 0.352827;

Variable Format: numeric

Notes: UNF:6:MzAQUSwFtEavfJTSH1bz0Q==

g_CC_225K_10.1bar

f12526 Location:

Summary Statistics: Min. 0.0; Max. 2.56753; StDev 0.3733740257419587; Mean 0.9185175404157044; Valid 433.0;

Variable Format: numeric

Notes: UNF:6:gpLf7IVo2xd+vxE1bI5gXw==

p_11_225K_10.1bar

f12526 Location:

Summary Statistics: Mean 0.044325067015935325; Min. 0.0; Valid 433.0; StDev 0.018220910858299116; Max. 0.0859424

Variable Format: numeric

Notes: UNF:6:LomWEFOs4GnzeqFb2iTVWA==

p_12_225K_10.1bar

f12526 Location:

Summary Statistics: Max. 0.309255; Min. 0.0; Valid 433.0; StDev 0.08120348763157503; Mean 0.22040932076212474;

Variable Format: numeric

Notes: UNF:6:2TsqSgeZ5p1dBIiJxmSg8g==

p_22_225K_10.1bar

f12526 Location:

Summary Statistics: Valid 433.0; StDev 0.03066075587287649; Max. 0.111282; Min. 0.0; Mean 0.08723644387990762

Variable Format: numeric

Notes: UNF:6:rX39jtI25ZdB040tBziSag==

p_13_225K_10.1bar

f12526 Location:

Summary Statistics: Mean 0.27842855427251734; Max. 0.342437; Min. 0.0; StDev 0.09237945520200316; Valid 433.0

Variable Format: numeric

Notes: UNF:6:CDHXJcLMASTlhIsasb6YfQ==

p_23_225K_10.1bar

f12526 Location:

Summary Statistics: Mean 0.22452920554272518; Min. 0.0; Valid 433.0; StDev 0.08069895454499029; Max. 0.502636

Variable Format: numeric

Notes: UNF:6:NLVtXT0DsMSfv25ma3pkrQ==

p_33_225K_10.1bar

f12526 Location:

Summary Statistics: Min. 0.0; StDev 0.04033550022639206; Max. 0.52844; Valid 433.0; Mean 0.0480736766743649

Variable Format: numeric

Notes: UNF:6:GwZRHJ3hVVbuWK52JSahDg==

g_CC_190K_1bar

f12526 Location:

Summary Statistics: StDev 0.5729891606312141; Min. 0.0; Max. 3.42656; Valid 411.0; Mean 0.914885537080292;

Variable Format: numeric

Notes: UNF:6:pOLbQESY2uc0zxqG2MZCoQ==

p_11_190K_1bar

f12526 Location:

Summary Statistics: Mean 0.07411641132262775; Valid 411.0; Max. 0.390174; Min. 0.0; StDev 0.07117955653818517;

Variable Format: numeric

Notes: UNF:6:vW3UkULw0+IQIPDRSvpQ8Q==

p_12_190K_1bar

f12526 Location:

Summary Statistics: Mean 0.2119317771703163; Min. 0.0; Max. 0.428538; StDev 0.09449424526255949; Valid 411.0

Variable Format: numeric

Notes: UNF:6:gVQvlckgCkVSVhs6gOFLHA==

p_22_190K_1bar

f12526 Location:

Summary Statistics: Valid 411.0; Min. 0.0; StDev 0.11673277843698437; Mean 0.2725983296836983; Max. 0.514523;

Variable Format: numeric

Notes: UNF:6:WwoOk2tgCHTeksp/Whj/AQ==

p_13_190K_1bar

f12526 Location:

Summary Statistics: Min. 0.0; Max. 0.10035; StDev 0.02437235531595614; Mean 0.062369846885644765; Valid 411.0;

Variable Format: numeric

Notes: UNF:6:n03RwBoklklvbpypgldCHw==

p_23_190K_1bar

f12526 Location:

Summary Statistics: Max. 0.504881; StDev 0.09551829798279489; Min. 0.0; Valid 411.0; Mean 0.21639253552311435

Variable Format: numeric

Notes: UNF:6:O8c2HhFD/omtAinCiijrIg==

p_33_190K_1bar

f12526 Location:

Summary Statistics: Mean 0.06040129428223844; StDev 0.06361003778649943; Max. 0.699681; Valid 411.0; Min. 0.0

Variable Format: numeric

Notes: UNF:6:X0ZErSJt4yF/3HEXy/9t8g==

molecule

f12504 Location:

Variable Format: character

Notes: UNF:6:rj+7pdA8EIXLUirlZjxk1g==

$N_{corner}$

f12504 Location:

Summary Statistics: Min. 4.0; StDev 4.163331998932266; Max. 12.0; Mean 7.333333333333333; Valid 3.0

Variable Format: numeric

Notes: UNF:6:/jzOwvT5x5bRlvAr1cLRyw==

$\cos{\gamma}$

f12504 Location:

Variable Format: character

Notes: UNF:6:ARqNCAIOrrtJ8Xy+KHvdHA==

$\gamma$

f12504 Location:

Variable Format: character

Notes: UNF:6:lfxEC37F9GtEy+DOVuhnxQ==

$P_1=P_3$

f12504 Location:

Summary Statistics: Max. 0.25251; Mean 0.21624666666666667; Valid 3.0; Min. 0.17548; StDev 0.038711952073401494

Variable Format: numeric

Notes: UNF:6:U0mDQbHWxThL9VvSLG0ItA==

$P_2=1-2P_1$

f12504 Location:

Summary Statistics: Max. 0.64904; Min. 0.49498; Mean 0.5675066666666666; StDev 0.07742390414680295; Valid 3.0

Variable Format: numeric

Notes: UNF:6:R0SbTGHcztbgEGjw9sZlsA==

$p_{1:1};p_{3:3}$

f12504 Location:

Variable Format: character

Notes: UNF:6:KRTjwp+hRh1Fr7LCkce/0A==

$p_{1:2};p_{2:3}$

f12504 Location:

Variable Format: character

Notes: UNF:6:c4KO+yvIQ65wT5qyRg+Pxg==

$p_{2:2}$

f12504 Location:

Variable Format: character

Notes: UNF:6:RIynVD9inhG3++/aRippBQ==

$p_{1:3}$

f12504 Location:

Variable Format: character

Notes: UNF:6:be7hwZHJ7WBARtzBYwIrRw==

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