[
{
"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" 6.7596
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.7596e-10
}
"parameter-names" {
"source-value" [
"c/a"
"x2"
"x3"
"x4"
"x5"
"y5"
"z5"
]
}
"parameter-values" {
"source-value" [
0.6630274
0.54364721
0.43337301
0.73404533
0.99987288
0.73020799
0.63124798
]
}
"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-MO_959249795837_003-1711749669-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c14"
"c33"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
1679.3280952896894
-12047.421561026376
3386.364455875162
-1137.4856688613618
8965.98833031734
847.6001661254548
]
"source-unit" "GPa"
"source-expand-uncert-value" [
26674.254390926428
30802.789365613055
8582.04518930793
8696.22595985361
0.054056132678072064
5028.021773713098
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
1679328095289.689
-12047421561026.38
3386364455875.162
-1137485668861.362
8965988330317.34
847600166125.4548
]
}
"elasticity-matrix-raw" {
"source-value" [
[
1679.3280952896894
-12047.421561026376
3386.364455875162
-1137.4856688613618
764.6907054876812
-644.1106698511458
]
[
-12047.421561026376
2211.4717380415186
9226.919571774879
-10.548802437796592
-1596.2667272974386
273.9329703889881
]
[
3386.364455875162
9226.919571774879
8965.98833031734
-641.768539250868
-554.1388155676826
-81.24928247499118
]
[
-1137.4856688613618
-10.548802437796592
-641.768539250868
847.6001661254548
1409.1015199683902
593.4324449360435
]
[
764.6907054876812
-1596.2667272974386
-554.1388155676826
1409.1015199683902
533.1904760422877
-146.06190612804002
]
[
-644.1106698511458
273.9329703889881
-81.24928247499118
593.4324449360435
-146.06190612804002
1716.2240961973596
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
26674.254390926428
30802.789365613055
8582.04518930793
8696.22595985361
8757.996183619602
7310.218526141204
]
[
30802.789365613055
14056.077687116223
10665.665426887776
7054.241318700702
1857.6174871430394
8298.933882935271
]
[
8582.04518930793
10665.665426887776
0.054056132678072064
9485.522447167368
3692.923966450535
1337.2951759268421
]
[
8696.22595985361
7054.241318700702
9485.522447167368
5028.021773713098
2412.287300565349
4746.059321511765
]
[
8757.996183619602
1857.6174871430394
3692.923966450535
2412.287300565349
422.37493077391275
1781.0989405355776
]
[
7310.218526141204
8298.933882935271
1337.2951759268421
4746.059321511765
1781.0989405355776
2555.1211022503862
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
1679328095289.689
-12047421561026.38
3386364455875.162
-1137485668861.362
764690705487.6812
-644110669851.1458
]
[
-12047421561026.38
2211471738041.519
9226919571774.879
-10548802437.79659
-1596266727297.438
273932970388.9881
]
[
3386364455875.162
9226919571774.879
8965988330317.34
-641768539250.868
-554138815567.6826
-81249282474.99118
]
[
-1137485668861.362
-10548802437.79659
-641768539250.868
847600166125.4548
1409101519968.39
593432444936.0435
]
[
764690705487.6812
-1596266727297.438
-554138815567.6826
1409101519968.39
533190476042.2877
-146061906128.04
]
[
-644110669851.1458
273932970388.9881
-81249282474.99118
593432444936.0435
-146061906128.04
1716224096197.36
]
]
}
"elasticity-matrix" {
"source-value" [
[
10.481541632102745
-75.19409161650886
21.136024654911516
-7.099627182759612
0.0
0.0
]
[
-75.19409161650886
10.481541632102745
21.136024654911516
7.099627182759612
0.0
0.0
]
[
21.136024654911516
21.136024654911516
55.96129798623847
0.0
0.0
0.0
]
[
-7.099627182759612
7.099627182759612
0.0
5.290304171972192
0.0
0.0
]
[
0.0
0.0
0.0
0.0
5.290304171972192
-7.099627182759612
]
[
0.0
0.0
0.0
0.0
-7.099627182759612
42.8378166243058
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
10481541632.10275
-75194091616.50885
21136024654.91151
-7099627182.759612
0.0
0.0
]
[
-75194091616.50885
10481541632.10275
21136024654.91151
7099627182.759612
0.0
0.0
]
[
21136024654.91151
21136024654.91151
55961297986.23847
0.0
0.0
0.0
]
[
-7099627182.759612
7099627182.759612
0.0
5290304171.972192
0.0
0.0
]
[
0.0
0.0
0.0
0.0
5290304171.972192
-7099627182.759612
]
[
0.0
0.0
0.0
0.0
-7099627182.759612
42837816624.3058
]
]
}
}
{
"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" 6.7596
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.7596e-10
}
"parameter-names" {
"source-value" [
"c/a"
"x2"
"x3"
"x4"
"x5"
"y5"
"z5"
]
}
"parameter-values" {
"source-value" [
0.6630274
0.54364721
0.43337301
0.73404533
0.99987288
0.73020799
0.63124798
]
}
"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-MO_959249795837_003-1711749669-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 8011.87480865613
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 8011874808656.13
}
}
]