[
{
"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_hP36_163_g3h_i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 12.157399999999999
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.21574e-09
}
"parameter-names" {
"source-value" [
"c/a"
"x2"
"x3"
"x4"
"x5"
"y5"
"z5"
]
}
"parameter-values" {
"source-value" [
0.42161975
0.40168945
0.59696414
0.2082262
0.36496956
0.86332044
0.49176309
]
}
"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_573872672238_002-and-SM_282799919035_000-1711749672-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c14"
"c33"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
94.65295926428274
52.459229653602314
35.793965451397355
1.915211024582946
234.93114054331514
23.5880212516511
]
"source-unit" "GPa"
"source-expand-uncert-value" [
308.6769840302268
178.63943069732414
133.51149099131055
12.535503578474383
23.65326347056277
6.152068410990653
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
94652959264.28275
52459229653.60232
35793965451.39735
1915211024.582946
234931140543.3151
23588021251.6511
]
}
"elasticity-matrix-raw" {
"source-value" [
[
94.65295926428274
52.459229653602314
35.793965451397355
1.915211024582946
-9.301077057466275
-0.8906866145355553
]
[
52.459229653602314
101.69480462758325
38.996706295684156
4.6567403214289245
9.809940451615043
-1.1753135719647525
]
[
35.793965451397355
38.996706295684156
234.93114054331514
4.167732159524269
0.033127997658742095
-0.4093154043451847
]
[
1.915211024582946
4.6567403214289245
4.167732159524269
23.5880212516511
0.10528636417298361
9.831012435153374
]
[
-9.301077057466275
9.809940451615043
0.033127997658742095
0.10528636417298361
22.40459184577026
0.03674382998620017
]
[
-0.8906866145355553
-1.1753135719647525
-0.4093154043451847
9.831012435153374
0.03674382998620017
23.98672288262653
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
308.6769840302268
178.63943069732414
133.51149099131055
12.535503578474383
17.36817198507252
19.39063305213281
]
[
178.63943069732414
76.54884781204902
50.86968478832308
15.757896550995707
2.870331483125671
19.499110820257506
]
[
133.51149099131055
50.86968478832308
23.65326347056277
15.219117891436971
1.3923933686953724
7.592574286502442
]
[
12.535503578474383
15.757896550995707
15.219117891436971
6.152068410990653
0.7572875562100523
2.2230631751938557
]
[
17.36817198507252
2.870331483125671
1.3923933686953724
0.7572875562100523
2.9722536828654604
0.33495249990597137
]
[
19.39063305213281
19.499110820257506
7.592574286502442
2.2230631751938557
0.33495249990597137
11.50117510944374
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
94652959264.28275
52459229653.60232
35793965451.39735
1915211024.582946
-9301077057.466274
-890686614.5355554
]
[
52459229653.60232
101694804627.5833
38996706295.68416
4656740321.428925
9809940451.615044
-1175313571.964752
]
[
35793965451.39735
38996706295.68416
234931140543.3151
4167732159.524269
33127997.6587421
-409315404.3451847
]
[
1915211024.582946
4656740321.428925
4167732159.524269
23588021251.6511
105286364.1729836
9831012435.153374
]
[
-9301077057.466274
9809940451.615044
33127997.6587421
105286364.1729836
22404591845.77026
36743829.98620017
]
[
-890686614.5355554
-1175313571.964752
-409315404.3451847
9831012435.153374
36743829.98620017
23986722882.62653
]
]
}
"elasticity-matrix" {
"source-value" [
[
0.590777309039877
0.32742476061976444
0.22340836201644662
0.011953807087926682
0.0
0.0
]
[
0.32742476061976444
0.590777309039877
0.22340836201644662
-0.011953807087926682
0.0
0.0
]
[
0.22340836201644662
0.22340836201644662
1.4663248576552637
0.0
0.0
0.0
]
[
0.011953807087926682
-0.011953807087926682
0.0
0.14722484990370857
0.0
0.0
]
[
0.0
0.0
0.0
0.0
0.14722484990370857
0.011953807087926682
]
[
0.0
0.0
0.0
0.0
0.011953807087926682
0.1316762742100563
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
590777309.039877
327424760.6197644
223408362.0164466
11953807.08792668
0.0
0.0
]
[
327424760.6197644
590777309.039877
223408362.0164466
-11953807.08792668
0.0
0.0
]
[
223408362.0164466
223408362.0164466
1466324857.655264
0.0
0.0
0.0
]
[
11953807.08792668
-11953807.08792668
0.0
147224849.9037086
0.0
0.0
]
[
0.0
0.0
0.0
0.0
147224849.9037086
11953807.08792668
]
[
0.0
0.0
0.0
0.0
11953807.08792668
131676274.2100563
]
]
}
"distance-to-isotropy" {
"source-value" 1.518447613467148
}
}
{
"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_hP36_163_g3h_i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 12.157399999999999
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 1.21574e-09
}
"parameter-names" {
"source-value" [
"c/a"
"x2"
"x3"
"x4"
"x5"
"y5"
"z5"
]
}
"parameter-values" {
"source-value" [
0.42161975
0.40168945
0.59696414
0.2082262
0.36496956
0.86332044
0.49176309
]
}
"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_573872672238_002-and-SM_282799919035_000-1711749672-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 68.32916128047843
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 68329161280.47843
}
}
]