[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"prototype-label" {
"source-value" "A2B_cF12_225_c_a"
}
"stoichiometric-species" {
"source-value" [
"H"
"Mg"
]
}
"a" {
"source-value" 3.9141
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.9141e-10
}
"library-prototype-label" {
"source-value" "AB2_cF12_225_a_c"
}
"short-name" {
"source-value" [
"CaF2"
]
}
"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_125038213496_002-and-MO_959249795837_003-1711747999-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c44"
]
}
"elastic-constants-values" {
"source-value" [
503.32930497783275
552.102542298065
-35.93269231790847
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.005910520411822521
0.011019224022332153
0.00017912425880866942
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
503329304977.8328
552102542298.0651
-35932692317.90847
]
}
"elasticity-matrix-raw" {
"source-value" [
[
503.32930497783275
552.102542298065
552.1025317156057
0.0001345658965409679
-1.312862045433856e-05
-0.0006955425890192463
]
[
552.102542298065
503.3293941231397
552.1024746650933
-4.3077662623793665e-05
0.00023649882409206555
-0.00016079021457428077
]
[
552.1025317156057
552.1024746650933
503.32965744182786
0.00017501464844535508
-4.273108135635867e-05
8.837235915279576e-06
]
[
0.0001345658965409679
-4.3077662623793665e-05
0.00017501464844535508
-35.93269231790847
-6.408042011356739e-06
-2.911668003021752e-06
]
[
-1.312862045433856e-05
0.00023649882409206555
-4.273108135635867e-05
-6.408042011356739e-06
-35.932609920136
-1.2236909769504878e-05
]
[
-0.0006955425890192463
-0.00016079021457428077
8.837235915279576e-06
-2.911668003021752e-06
-1.2236909769504878e-05
-35.93258544880763
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.005910520411822521
0.011019224022332153
0.01095368202344251
0.0009484485211427312
0.002291724932739021
0.0016200086355949808
]
[
0.011019224022332153
0.005815508084086588
0.011047457684746857
0.0035215697988759975
0.00021579886663542912
0.0005085647424202844
]
[
0.01095368202344251
0.011047457684746857
0.005560654894160039
0.00929225377586487
7.152895563552321e-05
0.00036592956046994874
]
[
0.0009484485211427312
0.0035215697988759975
0.00929225377586487
0.00017912425880866942
0.000369121279252897
0.00040545508410182933
]
[
0.002291724932739021
0.00021579886663542912
7.152895563552321e-05
0.000369121279252897
0.00027669905293219887
0.00027991889362629914
]
[
0.0016200086355949808
0.0005085647424202844
0.00036592956046994874
0.00040545508410182933
0.00027991889362629914
0.00012349969946968059
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
503329304977.8328
552102542298.0651
552102531715.6057
134565.8965409679
-13128.62045433856
-695542.5890192463
]
[
552102542298.0651
503329394123.1397
552102474665.0933
-43077.66262379367
236498.8240920656
-160790.2145742808
]
[
552102531715.6057
552102474665.0933
503329657441.8279
175014.6484453551
-42731.08135635867
8837.235915279576
]
[
134565.8965409679
-43077.66262379367
175014.6484453551
-35932692317.90847
-6408.042011356739
-2911.668003021752
]
[
-13128.62045433856
236498.8240920656
-42731.08135635867
-6408.042011356739
-35932609920.136
-12236.90976950488
]
[
-695542.5890192463
-160790.2145742808
8837.235915279576
-2911.668003021752
-12236.90976950488
-35932585448.80763
]
]
}
"elasticity-matrix" {
"source-value" [
[
3.1415344503436207
3.4459530561767204
3.4459530561767204
0.0
0.0
0.0
]
[
3.4459530561767204
3.1415344503436207
3.4459530561767204
0.0
0.0
0.0
]
[
3.4459530561767204
3.4459530561767204
3.1415344503436207
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-0.22427422701978095
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-0.22427422701978095
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-0.22427422701978095
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
3141534450.343621
3445953056.176721
3445953056.176721
0.0
0.0
0.0
]
[
3445953056.176721
3141534450.343621
3445953056.176721
0.0
0.0
0.0
]
[
3445953056.176721
3445953056.176721
3141534450.343621
0.0
0.0
0.0
]
[
0.0
0.0
0.0
-224274227.0197809
0.0
0.0
]
[
0.0
0.0
0.0
0.0
-224274227.0197809
0.0
]
[
0.0
0.0
0.0
0.0
0.0
-224274227.0197809
]
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"prototype-label" {
"source-value" "A2B_cF12_225_c_a"
}
"stoichiometric-species" {
"source-value" [
"H"
"Mg"
]
}
"a" {
"source-value" 3.9141
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.9141e-10
}
"library-prototype-label" {
"source-value" "AB2_cF12_225_a_c"
}
"short-name" {
"source-value" [
"CaF2"
]
}
"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_125038213496_002-and-MO_959249795837_003-1711747999-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 535.8448282137999
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 535844828213.7999
}
}
]