[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"prototype-label" {
"source-value" "A2B7_oC18_65_h_ajp"
}
"stoichiometric-species" {
"source-value" [
"Ce"
"Si"
]
}
"a" {
"source-value" 10.5452
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.05452e-09
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"x2"
"y3"
"x4"
"y4"
]
}
"parameter-values" {
"source-value" [
0.64767856
0.36814854
0.79628608
0.34038401
0.10068991
0.3283575
]
}
"cell-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "eV/angstrom^3"
"si-unit" "kg / m s^2"
"si-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
}
"temperature" {
"source-value" 0.0
"source-unit" "K"
"si-unit" "K"
"si-value" 0.0
}
"coordinates-file" {
"source-value" "instance-1.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_415987916273_001-and-MO_959249795837_003-1711125075-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c22"
"c23"
"c33"
"c44"
"c55"
"c66"
]
}
"elastic-constants-values" {
"source-value" [
2135.354989491039
1189.4821868411598
1631.3891492108914
3202.5852674245484
580.1379956007328
3160.9536826777507
255.44159344624083
1603.3223804408494
-1474.5291508892667
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.01801382985952766
0.02087786069459724
0.0135535828171514
0.017886577701327167
0.026951679414815462
0.0068693200598812934
0.0010250023890386313
0.000817991164691419
0.003712030437934352
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
2135354989491.039
1189482186841.16
1631389149210.891
3202585267424.548
580137995600.7328
3160953682677.751
255441593446.2408
1603322380440.849
-1474529150889.267
]
}
"elasticity-matrix-raw" {
"source-value" [
[
2135.354989491039
1189.4821868411598
1631.3891492108914
-0.000717752752258191
0.00019005158311106518
0.002204167336385484
]
[
1189.4821868411598
3202.5852674245484
580.1379956007328
0.0002851046059494051
6.0332774536530884e-05
0.0014980779489401337
]
[
1631.3891492108914
580.1379956007328
3160.9536826777507
0.0018583518337279216
-0.0004059653339220993
-1.2084989041680567e-05
]
[
-0.000717752752258191
0.0002851046059494051
0.0018583518337279216
255.44159344624083
9.116041440334485e-05
0.00010229213842485519
]
[
0.00019005158311106518
6.0332774536530884e-05
-0.0004059653339220993
9.116041440334485e-05
1603.3223804408494
0.00018943348407671955
]
[
0.002204167336385484
0.0014980779489401337
-1.2084989041680567e-05
0.00010229213842485519
0.00018943348407671955
-1474.5291508892667
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.01801382985952766
0.02087786069459724
0.0135535828171514
0.0008248733059547319
0.020379634570513706
0.005054073921234409
]
[
0.02087786069459724
0.017886577701327167
0.026951679414815462
0.002258081296937588
0.002170239610140409
0.002373878122587155
]
[
0.0135535828171514
0.026951679414815462
0.0068693200598812934
0.0030904868898339495
0.0006933321967756817
0.007893553373633323
]
[
0.0008248733059547319
0.002258081296937588
0.0030904868898339495
0.0010250023890386313
0.0025790174553009227
0.0022660759385113244
]
[
0.020379634570513706
0.002170239610140409
0.0006933321967756817
0.0025790174553009227
0.000817991164691419
0.0004263557955216697
]
[
0.005054073921234409
0.002373878122587155
0.007893553373633323
0.0022660759385113244
0.0004263557955216697
0.003712030437934352
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
2135354989491.039
1189482186841.16
1631389149210.891
-717752.752258191
190051.5831110652
2204167.336385484
]
[
1189482186841.16
3202585267424.548
580137995600.7328
285104.6059494051
60332.77453653089
1498077.948940134
]
[
1631389149210.891
580137995600.7328
3160953682677.751
1858351.833727922
-405965.3339220993
-12084.98904168057
]
[
-717752.752258191
285104.6059494051
1858351.833727922
255441593446.2408
91160.41440334485
102292.1384248552
]
[
190051.5831110652
60332.77453653089
-405965.3339220993
91160.41440334485
1603322380440.849
189433.4840767196
]
[
2204167.336385484
1498077.948940134
-12084.98904168057
102292.1384248552
189433.4840767196
-1474529150889.267
]
]
}
"elasticity-matrix" {
"source-value" [
[
13.327837653908666
7.424163924244674
10.182330262666703
0.0
0.0
0.0
]
[
7.424163924244674
19.988965173049593
3.6209365938135947
0.0
0.0
0.0
]
[
10.182330262666703
3.6209365938135947
19.729121256927474
0.0
0.0
0.0
]
[
0.0
0.0
0.0
1.5943410366248731
0.0
0.0
]
[
0.0
0.0
0.0
0.0
10.00715126925443
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-9.20328715165625
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
13327837653.90867
7424163924.244674
10182330262.6667
0.0
0.0
0.0
]
[
7424163924.244674
19988965173.04959
3620936593.813595
0.0
0.0
0.0
]
[
10182330262.6667
3620936593.813595
19729121256.92747
0.0
0.0
0.0
]
[
0.0
0.0
0.0
1594341036.624873
0.0
0.0
]
[
0.0
0.0
0.0
0.0
10007151269.25443
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-9203287151.65625
]
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"prototype-label" {
"source-value" "A2B7_oC18_65_h_ajp"
}
"stoichiometric-species" {
"source-value" [
"Ce"
"Si"
]
}
"a" {
"source-value" 10.5452
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.05452e-09
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"x2"
"y3"
"x4"
"y4"
]
}
"parameter-values" {
"source-value" [
0.64767856
0.36814854
0.79628608
0.34038401
0.10068991
0.3283575
]
}
"cell-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "eV/angstrom^3"
"si-unit" "kg / m s^2"
"si-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
}
"temperature" {
"source-value" 0.0
"source-unit" "K"
"si-unit" "K"
"si-value" 0.0
}
"coordinates-file" {
"source-value" "instance-2.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_415987916273_001-and-MO_959249795837_003-1711125075-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 1690.5810882932628
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 1690581088293.263
}
}
]