[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details."
"prototype-label" {
"source-value" "A2B_cI72_211_hi_i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 10.6026
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.06026e-09
}
"parameter-names" {
"source-value" [
"y1"
"y2"
"y3"
]
}
"parameter-values" {
"source-value" [
0.65599079
0.16336377
0.62491729
]
}
"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_959005171648_002-and-MO_501246546792_000-1711748861-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
53.98012717197994
32.87222497452093
-8.879172475794807
]
"source-unit" "GPa"
"source-expand-uncert-value" [
46.93141730926882
647.2495001268619
108.05345450935019
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
53980127171.97993
32872224974.52093
-8879172475.794807
]
}
"elasticity-matrix-raw" {
"source-value" [
[
53.98012717197994
32.87222497452093
38.38436336730574
9.753780924216656
17.09012462435504
2.669143182405773
]
[
32.87222497452093
49.78014067499811
531.1164006138284
-0.6008129113333092
4.990998604748157
3.112575095276415
]
[
38.38436336730574
531.1164006138284
45.877261552592486
23.125164538409454
-7.1896083345825055
8.960736962381969
]
[
9.753780924216656
-0.6008129113333092
23.125164538409454
-8.879172475794807
-7.0044488970517484
-0.17755395068339272
]
[
17.09012462435504
4.990998604748157
-7.1896083345825055
-7.0044488970517484
25.415701450261263
-9.096709641913783
]
[
2.669143182405773
3.112575095276415
8.960736962381969
-0.17755395068339272
-9.096709641913783
22.585966883353166
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
46.93141730926882
647.2495001268619
307.29489143297974
12.6615208073681
53.88636580173495
26.699467712640114
]
[
647.2495001268619
27.626176932304823
629.9820905769171
64.13879894346319
8.723519658941273
82.37601836750541
]
[
307.29489143297974
629.9820905769171
36.68990913577426
125.36784900463215
34.35758477863782
39.25709359259609
]
[
12.6615208073681
64.13879894346319
125.36784900463215
108.05345450935019
19.739035101672535
61.80005218438062
]
[
53.88636580173495
8.723519658941273
34.35758477863782
19.739035101672535
73.64128147606925
82.31142342748647
]
[
26.699467712640114
82.37601836750541
39.25709359259609
61.80005218438062
82.31142342748647
97.71545903014754
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
53980127171.97993
32872224974.52093
38384363367.30574
9753780924.216656
17090124624.35504
2669143182.405773
]
[
32872224974.52093
49780140674.99811
531116400613.8284
-600812911.3333092
4990998604.748157
3112575095.276415
]
[
38384363367.30574
531116400613.8284
45877261552.59248
23125164538.40945
-7189608334.582505
8960736962.38197
]
[
9753780924.216656
-600812911.3333092
23125164538.40945
-8879172475.794807
-7004448897.051748
-177553950.6833927
]
[
17090124624.35504
4990998604.748157
-7189608334.582505
-7004448897.051748
25415701450.26126
-9096709641.913784
]
[
2669143182.405773
3112575095.276415
8960736962.38197
-177553950.6833927
-9096709641.913784
22585966883.35316
]
]
}
"elasticity-matrix" {
"source-value" [
[
0.3369174563602516
0.20517229216655997
0.20517229216655997
0.0
0.0
0.0
]
[
0.20517229216655997
0.3369174563602516
0.20517229216655997
0.0
0.0
0.0
]
[
0.20517229216655997
0.20517229216655997
0.3369174563602516
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-0.05541943603796473
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-0.05541943603796473
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-0.05541943603796473
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
336917456.3602516
205172292.16656
205172292.16656
0.0
0.0
0.0
]
[
205172292.16656
336917456.3602516
205172292.16656
0.0
0.0
0.0
]
[
205172292.16656
205172292.16656
336917456.3602516
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-55419436.03796473
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-55419436.03796473
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-55419436.03796473
]
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details."
"prototype-label" {
"source-value" "A2B_cI72_211_hi_i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 10.6026
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.06026e-09
}
"parameter-names" {
"source-value" [
"y1"
"y2"
"y3"
]
}
"parameter-values" {
"source-value" [
0.65599079
0.16336377
0.62491729
]
}
"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_959005171648_002-and-MO_501246546792_000-1711748861-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 61.88305927094583
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 61883059270.94583
}
}
]