[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"prototype-label" {
"source-value" "A2B_cF24_227_c_a"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 7.591800000000001
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 7.591800000000002e-10
}
"library-prototype-label" {
"source-value" "A2B_cF24_227_c_a"
}
"short-name" {
"source-value" [
"Ideal beta-Cristobalite"
]
}
"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_680229912653_002-and-MO_501246546792_000-1711748287-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
144.51905350621686
104.15014118466027
44.178423244907286
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.006756743618341587
0.0006683643523603657
0.0003256567392131043
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
144519053506.2169
104150141184.6603
44178423244.90729
]
}
"elasticity-matrix-raw" {
"source-value" [
[
144.51905350621686
104.15014118466027
104.15009343651761
4.9204933390293155e-05
-0.0004768670593725575
6.5515666739550565e-06
]
[
104.15014118466027
144.51905321075483
104.15013051323673
-2.60130835300544e-06
2.6528181786685383e-05
5.374981794181375e-05
]
[
104.15009343651761
104.15013051323673
144.51904462164077
1.0696592262206536e-06
-4.695263603358848e-05
-2.4792373110030466e-06
]
[
4.9204933390293155e-05
-2.60130835300544e-06
1.0696592262206536e-06
44.178423244907286
6.8352447120246146e-06
4.6209527135246854e-05
]
[
-0.0004768670593725575
2.6528181786685383e-05
-4.695263603358848e-05
6.8352447120246146e-06
44.17828601587464
-2.5630480725405896e-07
]
[
6.5515666739550565e-06
5.374981794181375e-05
-2.4792373110030466e-06
4.6209527135246854e-05
-2.5630480725405896e-07
44.178466471289624
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.006756743618341587
0.0006683643523603657
0.0006803763965030898
0.0003320200048784018
0.0010644135082777497
0.0001230730585607393
]
[
0.0006683643523603657
0.006947473191153416
0.000665345268186176
2.702742619697018e-05
0.0012176635721997443
0.0004942525597425271
]
[
0.0006803763965030898
0.000665345268186176
0.006751971049401073
0.0026174356892577806
0.0002565396633088015
0.00027598747482016203
]
[
0.0003320200048784018
2.702742619697018e-05
0.0026174356892577806
0.0003256567392131043
0.0035813000584470345
0.0014398037725044202
]
[
0.0010644135082777497
0.0012176635721997443
0.0002565396633088015
0.0035813000584470345
0.00041288697121924793
1.9283707785459834e-05
]
[
0.0001230730585607393
0.0004942525597425271
0.00027598747482016203
0.0014398037725044202
1.9283707785459834e-05
0.00036872059637809774
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
144519053506.2169
104150141184.6603
104150093436.5176
49204.93339029315
-476867.0593725575
6551.566673955056
]
[
104150141184.6603
144519053210.7548
104150130513.2367
-2601.30835300544
26528.18178668538
53749.81794181375
]
[
104150093436.5176
104150130513.2367
144519044621.6408
1069.659226220654
-46952.63603358848
-2479.237311003047
]
[
49204.93339029315
-2601.30835300544
1069.659226220654
44178423244.90729
6835.244712024614
46209.52713524686
]
[
-476867.0593725575
26528.18178668538
-46952.63603358848
6835.244712024614
44178286015.87464
-256.304807254059
]
[
6551.566673955056
53749.81794181375
-2479.237311003047
46209.52713524686
-256.304807254059
44178466471.28963
]
]
}
"elasticity-matrix" {
"source-value" [
[
0.9020169913230633
0.6500540566660868
0.6500540566660868
0.0
0.0
0.0
]
[
0.6500540566660868
0.9020169913230633
0.6500540566660868
0.0
0.0
0.0
]
[
0.6500540566660868
0.6500540566660868
0.9020169913230633
0.0
0.0
0.0
]
[
0.0
0.0
0.0
0.2757400318502219
0.0
0.0
]
[
0.0
0.0
0.0
0.0
0.2757400318502219
0.0
]
[
0.0
0.0
0.0
0.0
0.0
0.2757400318502219
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
902016991.3230634
650054056.6660868
650054056.6660868
0.0
0.0
0.0
]
[
650054056.6660868
902016991.3230634
650054056.6660868
0.0
0.0
0.0
]
[
650054056.6660868
650054056.6660868
902016991.3230634
0.0
0.0
0.0
]
[
0.0
0.0
0.0
275740031.8502219
0.0
0.0
]
[
0.0
0.0
0.0
0.0
275740031.8502219
0.0
]
[
0.0
0.0
0.0
0.0
0.0
275740031.8502219
]
]
}
"distance-to-isotropy" {
"source-value" 0.85808689491944
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"prototype-label" {
"source-value" "A2B_cF24_227_c_a"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 7.591800000000001
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 7.591800000000002e-10
}
"library-prototype-label" {
"source-value" "A2B_cF24_227_c_a"
}
"short-name" {
"source-value" [
"Ideal beta-Cristobalite"
]
}
"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_680229912653_002-and-MO_501246546792_000-1711748287-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 117.60643128907506
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 117606431289.0751
}
}
]