[
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 1
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 6.647100000000001
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.647100000000001e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
0.98806999
0.64953137
99.1938
98.6626
112.1586
0.12771375
0.9681878
0.92316105
0.4368406
0.55623815
0.37968132
0.3729468
0.25330681
0.9481605
0.0156349
0.94835308
0.14411733
0.044995833
0.43749872
0.56954436
0.17566025
0.1289163
0.77432519
0.53369621
0.81570245
0.8223044
0.52190947
0.61939831
0.68339833
0.47934255
0.72355291
0.22878396
0.066081231
0.66160878
0.23844711
0.58044479
0.77257223
0.52921563
0.5240936
0.10850078
0.52534312
0.37115286
0.78741582
0.98982486
0.56841917
0.53209491
0.9143553
0.42872074
0.62706152
0.91795555
0.078224123
0.26317305
0.86326547
0.29479266
0.37588588
0.66725305
0.20160799
0.21820469
0.19453895
0.27963526
0.66805278
0.55722608
0.72173302
0.062222524
0.7478377
0.93202607
0.31133508
0.15882547
0.21314229
0.52824574
0.078620998
0.62451242
0.99924351
0.20275134
0.96036121
0.13189083
0.48287886
]
}
"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_273446210186_002-and-MO_959249795837_003-1711747823-tr:2"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c14"
"c15"
"c16"
"c22"
"c23"
"c24"
"c25"
"c26"
"c33"
"c34"
"c35"
"c36"
"c44"
"c45"
"c46"
"c55"
"c56"
"c66"
]
}
"elastic-constants-values" {
"source-value" [
13412.73885217045
9395.745787588034
6768.255230612483
-274.789674299616
99.62733037605726
-1131.863755197465
13436.852440714118
7814.173920587713
25.743150512581998
-1266.7023942830401
1428.6578768923382
16094.972428050743
1457.261965473255
1268.4094102942229
-621.8150207451932
2080.1500961579227
-390.5264431261823
-220.08429074517056
3351.689332736808
262.3633405666614
3005.8356982951636
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.6450952203892026
0.1563120704573164
0.03724225283158779
0.05445226400296326
0.07587648702114709
0.27775307279651074
4.536685647565108
0.9978597168291696
0.4696426944834702
0.3252734337881986
0.06413676906037824
0.18361653220458518
0.7912761551774926
0.308779506680576
0.2005753052938172
1.3211807707167267
0.49873024150447803
0.8448157996375419
0.10153335844902542
0.09260783030061578
0.43024350617408896
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
13412738852170.451
9395745787588.033
6768255230612.482
-274789674299.61603
99627330376.05727
-1131863755197.465
13436852440714.117
7814173920587.713
25743150512.581997
-1266702394283.04
1428657876892.3381
16094972428050.744
1457261965473.2551
1268409410294.223
-621815020745.1932
2080150096157.9226
-390526443126.1823
-220084290745.17056
3351689332736.808
262363340566.6614
3005835698295.1636
]
}
"elasticity-matrix-raw" {
"source-value" [
[
13412.73885217045
9395.745787588034
6768.255230612483
-274.789674299616
99.62733037605726
-1131.863755197465
]
[
9395.745787588034
13436.852440714118
7814.173920587713
25.743150512581998
-1266.7023942830401
1428.6578768923382
]
[
6768.255230612483
7814.173920587713
16094.972428050743
1457.261965473255
1268.4094102942229
-621.8150207451932
]
[
-274.789674299616
25.743150512581998
1457.261965473255
2080.1500961579227
-390.5264431261823
-220.08429074517056
]
[
99.62733037605726
-1266.7023942830401
1268.4094102942229
-390.5264431261823
3351.689332736808
262.3633405666614
]
[
-1131.863755197465
1428.6578768923382
-621.8150207451932
-220.08429074517056
262.3633405666614
3005.8356982951636
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.6450952203892026
0.1563120704573164
0.03724225283158779
0.05445226400296326
0.07587648702114709
0.27775307279651074
]
[
0.1563120704573164
4.536685647565108
0.9978597168291696
0.4696426944834702
0.3252734337881986
0.06413676906037824
]
[
0.03724225283158779
0.9978597168291696
0.18361653220458518
0.7912761551774926
0.308779506680576
0.2005753052938172
]
[
0.05445226400296326
0.4696426944834702
0.7912761551774926
1.3211807707167267
0.49873024150447803
0.8448157996375419
]
[
0.07587648702114709
0.3252734337881986
0.308779506680576
0.49873024150447803
0.10153335844902542
0.09260783030061578
]
[
0.27775307279651074
0.06413676906037824
0.2005753052938172
0.8448157996375419
0.09260783030061578
0.43024350617408896
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
13412738852170.45
9395745787588.033
6768255230612.482
-274789674299.616
99627330376.05727
-1131863755197.465
]
[
9395745787588.033
13436852440714.12
7814173920587.713
25743150512.582
-1266702394283.04
1428657876892.338
]
[
6768255230612.482
7814173920587.713
16094972428050.74
1457261965473.255
1268409410294.223
-621815020745.1932
]
[
-274789674299.616
25743150512.582
1457261965473.255
2080150096157.923
-390526443126.1823
-220084290745.1706
]
[
99627330376.05727
-1266702394283.04
1268409410294.223
-390526443126.1823
3351689332736.808
262363340566.6614
]
[
-1131863755197.465
1428657876892.338
-621815020745.1932
-220084290745.1706
262363340566.6614
3005835698295.164
]
]
}
"elasticity-matrix" {
"source-value" [
[
83.7157319489108
58.643633077709886
42.2441267881749
-1.7151022598395416
0.6218248917295477
-7.064537957321472
]
[
58.643633077709886
83.8662371318639
48.772237836587166
0.1606761088532668
-7.906134553695768
8.916981176388528
]
[
42.2441267881749
48.772237836587166
100.45691729051813
9.095513856303894
7.916788909707594
-3.8810641265924106
]
[
-1.7151022598395416
0.1606761088532668
9.095513856303894
12.98327580837661
-2.437474358670796
-1.3736581091495264
]
[
0.6218248917295477
-7.906134553695768
7.916788909707594
-2.437474358670796
20.919599557402353
1.6375431844440342
]
[
-7.064537957321472
8.916981176388528
-3.8810641265924106
-1.3736581091495264
1.6375431844440342
18.76095094181494
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
83715731948.9108
58643633077.70988
42244126788.1749
-1715102259.839542
621824891.7295477
-7064537957.321472
]
[
58643633077.70988
83866237131.86389
48772237836.58717
160676108.8532668
-7906134553.695768
8916981176.388529
]
[
42244126788.1749
48772237836.58717
100456917290.5181
9095513856.303894
7916788909.707594
-3881064126.592411
]
[
-1715102259.839542
160676108.8532668
9095513856.303894
12983275808.37661
-2437474358.670796
-1373658109.149526
]
[
621824891.7295477
-7906134553.695768
7916788909.707594
-2437474358.670796
20919599557.40236
1637543184.444034
]
[
-7064537957.321472
8916981176.388529
-3881064126.592411
-1373658109.149526
1637543184.444034
18760950941.81494
]
]
}
"distance-to-isotropy" {
"source-value" 1.613274807563735
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 2
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 6.647100000000001
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.647100000000001e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
0.98806999
0.64953137
99.1938
98.6626
112.1586
0.12771375
0.9681878
0.92316105
0.4368406
0.55623815
0.37968132
0.3729468
0.25330681
0.9481605
0.0156349
0.94835308
0.14411733
0.044995833
0.43749872
0.56954436
0.17566025
0.1289163
0.77432519
0.53369621
0.81570245
0.8223044
0.52190947
0.61939831
0.68339833
0.47934255
0.72355291
0.22878396
0.066081231
0.66160878
0.23844711
0.58044479
0.77257223
0.52921563
0.5240936
0.10850078
0.52534312
0.37115286
0.78741582
0.98982486
0.56841917
0.53209491
0.9143553
0.42872074
0.62706152
0.91795555
0.078224123
0.26317305
0.86326547
0.29479266
0.37588588
0.66725305
0.20160799
0.21820469
0.19453895
0.27963526
0.66805278
0.55722608
0.72173302
0.062222524
0.7478377
0.93202607
0.31133508
0.15882547
0.21314229
0.52824574
0.078620998
0.62451242
0.99924351
0.20275134
0.96036121
0.13189083
0.48287886
]
}
"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_273446210186_002-and-MO_959249795837_003-1711747823-tr:2"
]
}
"isothermal-bulk-modulus" {
"source-value" 9966.448155535129
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 9966448155535.129
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 3
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 5.4951
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 5.4951e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
1.42547
0.80098633
99.126
110.499
101.0586
0.63079067
0.028377724
0.91871435
0.45891048
0.56629861
0.43088495
0.62999825
0.56814137
0.2718612
0.40000854
0.48740557
0.03999459
0.5301514
0.90090703
0.65325656
0.99452759
0.57896376
0.051405551
0.19455058
0.65053724
0.9809793
0.17434882
0.48935431
0.82242281
0.026006828
0.087283783
0.50665387
0.76789618
0.46569714
0.85417808
0.46183431
0.88122292
0.89813857
0.44260193
0.65573148
0.19366279
0.66408857
0.59106066
0.7492608
0.60982783
0.19295454
0.87653312
0.71115385
0.88226654
0.92964975
0.4071506
0.93735569
0.37344434
0.41622733
0.65860919
0.80142245
0.11492687
0.80734786
0.78258222
0.70320884
0.76429575
0.56487604
0.24096318
0.73727289
0.38207769
0.81684461
0.72485541
0.14907093
0.11039605
0.45134972
0.39467733
0.90511596
0.041213974
0.80035444
0.68724975
0.96642711
0.29850606
]
}
"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-3.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_273446210186_002-and-MO_959249795837_003-1711747823-tr:4"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c14"
"c15"
"c16"
"c22"
"c23"
"c24"
"c25"
"c26"
"c33"
"c34"
"c35"
"c36"
"c44"
"c45"
"c46"
"c55"
"c56"
"c66"
]
}
"elastic-constants-values" {
"source-value" [
12168.04679425933
7854.335427885028
8684.843546843373
-234.93760379881357
-63.95456262225058
1091.8301019208502
11993.711740752118
9302.193538087746
985.7470476475714
1257.583954285272
-2655.6303451314557
13411.68694961524
-1305.9979681183327
-511.6055992984676
431.69012471929045
3689.405528912301
-1011.3696909683713
2066.3264829163013
4874.058260956978
831.6181859254989
1064.5072465975552
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.0666972231742369
1.168948669366097
0.3847367227868519
0.7744157364556697
0.03601833050682101
0.9616388578725369
0.869418836554488
0.525107765353026
0.652349275426906
0.24964140188449263
1.0554796474020662
0.02257451889544809
0.4280384457177334
0.02792349177462001
0.13191059820518708
0.639826716153708
0.4363840175207161
0.5617238213102843
0.025691416319173734
0.12016991970459065
1.4742646268378368
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
12168046794259.33
7854335427885.028
8684843546843.373
-234937603798.81357
-63954562622.25058
1091830101920.8502
11993711740752.12
9302193538087.746
985747047647.5714
1257583954285.272
-2655630345131.4556
13411686949615.24
-1305997968118.3328
-511605599298.4676
431690124719.29047
3689405528912.3013
-1011369690968.3713
2066326482916.3013
4874058260956.979
831618185925.4989
1064507246597.5552
]
}
"elasticity-matrix-raw" {
"source-value" [
[
12168.04679425933
7854.335427885028
8684.843546843373
-234.93760379881357
-63.95456262225058
1091.8301019208502
]
[
7854.335427885028
11993.711740752118
9302.193538087746
985.7470476475714
1257.583954285272
-2655.6303451314557
]
[
8684.843546843373
9302.193538087746
13411.68694961524
-1305.9979681183327
-511.6055992984676
431.69012471929045
]
[
-234.93760379881357
985.7470476475714
-1305.9979681183327
3689.405528912301
-1011.3696909683713
2066.3264829163013
]
[
-63.95456262225058
1257.583954285272
-511.6055992984676
-1011.3696909683713
4874.058260956978
831.6181859254989
]
[
1091.8301019208502
-2655.6303451314557
431.69012471929045
2066.3264829163013
831.6181859254989
1064.5072465975552
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.0666972231742369
1.168948669366097
0.3847367227868519
0.7744157364556697
0.03601833050682101
0.9616388578725369
]
[
1.168948669366097
0.869418836554488
0.525107765353026
0.652349275426906
0.24964140188449263
1.0554796474020662
]
[
0.3847367227868519
0.525107765353026
0.02257451889544809
0.4280384457177334
0.02792349177462001
0.13191059820518708
]
[
0.7744157364556697
0.652349275426906
0.4280384457177334
0.639826716153708
0.4363840175207161
0.5617238213102843
]
[
0.03601833050682101
0.24964140188449263
0.02792349177462001
0.4363840175207161
0.025691416319173734
0.12016991970459065
]
[
0.9616388578725369
1.0554796474020662
0.13191059820518708
0.5617238213102843
0.12016991970459065
1.4742646268378368
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
12168046794259.33
7854335427885.028
8684843546843.373
-234937603798.8136
-63954562622.25058
1091830101920.85
]
[
7854335427885.028
11993711740752.12
9302193538087.746
985747047647.5714
1257583954285.272
-2655630345131.456
]
[
8684843546843.373
9302193538087.746
13411686949615.24
-1305997968118.333
-511605599298.4676
431690124719.2905
]
[
-234937603798.8136
985747047647.5714
-1305997968118.333
3689405528912.301
-1011369690968.371
2066326482916.301
]
[
-63954562622.25058
1257583954285.272
-511605599298.4676
-1011369690968.371
4874058260956.979
831618185925.4989
]
[
1091830101920.85
-2655630345131.456
431690124719.2905
2066326482916.301
831618185925.4989
1064507246597.555
]
]
}
"elasticity-matrix" {
"source-value" [
[
75.94697511054413
49.02290625089259
54.20653025449123
-1.46636519812344
-0.3991729862486493
6.814667545053034
]
[
49.02290625089259
74.85886128311752
58.05972585870694
6.152549193704796
7.8492217272358795
-16.575141034110487
]
[
54.20653025449123
58.05972585870694
83.70916648951291
-8.151398236395565
-3.193191016874359
2.694397852989133
]
[
-1.46636519812344
6.152549193704796
-8.151398236395565
23.027458277790277
-6.31247315582082
12.89699560017635
]
[
-0.3991729862486493
7.8492217272358795
-3.193191016874359
-6.31247315582082
30.42147911584966
5.190552496704481
]
[
6.814667545053034
-16.575141034110487
2.694397852989133
12.89699560017635
5.190552496704481
6.6441316942075
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
75946975110.54413
49022906250.89259
54206530254.49123
-1466365198.12344
-399172986.2486493
6814667545.053034
]
[
49022906250.89259
74858861283.11752
58059725858.70694
6152549193.704796
7849221727.23588
-16575141034.11049
]
[
54206530254.49123
58059725858.70694
83709166489.51291
-8151398236.395565
-3193191016.874359
2694397852.989133
]
[
-1466365198.12344
6152549193.704796
-8151398236.395565
23027458277.79028
-6312473155.82082
12896995600.17635
]
[
-399172986.2486493
7849221727.23588
-3193191016.874359
-6312473155.82082
30421479115.84966
5190552496.704481
]
[
6814667545.053034
-16575141034.11049
2694397852.989133
12896995600.17635
5190552496.704481
6644131694.2075
]
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 4
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 5.4951
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 5.4951e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
1.42547
0.80098633
99.126
110.499
101.0586
0.63079067
0.028377724
0.91871435
0.45891048
0.56629861
0.43088495
0.62999825
0.56814137
0.2718612
0.40000854
0.48740557
0.03999459
0.5301514
0.90090703
0.65325656
0.99452759
0.57896376
0.051405551
0.19455058
0.65053724
0.9809793
0.17434882
0.48935431
0.82242281
0.026006828
0.087283783
0.50665387
0.76789618
0.46569714
0.85417808
0.46183431
0.88122292
0.89813857
0.44260193
0.65573148
0.19366279
0.66408857
0.59106066
0.7492608
0.60982783
0.19295454
0.87653312
0.71115385
0.88226654
0.92964975
0.4071506
0.93735569
0.37344434
0.41622733
0.65860919
0.80142245
0.11492687
0.80734786
0.78258222
0.70320884
0.76429575
0.56487604
0.24096318
0.73727289
0.38207769
0.81684461
0.72485541
0.14907093
0.11039605
0.45134972
0.39467733
0.90511596
0.041213974
0.80035444
0.68724975
0.96642711
0.29850606
]
}
"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-4.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_273446210186_002-and-MO_959249795837_003-1711747823-tr:4"
]
}
"isothermal-bulk-modulus" {
"source-value" 9875.471286827333
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 9875471286827.332
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt"
"instance-id" 5
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 6.9171
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.9171e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
0.46714664
1.1002299
79.2225
101.8257
84.7373
0.4450407
0.86421986
0.045418079
0.15312384
0.96403075
0.52763333
0.99715205
0.80296644
0.86350117
0.18664016
0.10483029
0.67901937
0.44744338
0.1731464
0.43722592
0.031368183
0.08472194
0.74020379
0.64306492
0.088382944
0.46727575
0.56149189
0.44675179
0.35948116
0.2827987
0.76065336
0.66825463
0.70642713
0.62349399
0.26479196
0.82484063
0.76315473
0.16709067
0.45043525
0.47741464
0.83126618
0.5543952
0.33615967
0.5583216
0.36620923
0.17077366
0.90216677
0.54586358
0.64697471
0.96172467
0.0014669927
0.16236759
0.56616949
0.043319137
0.61511688
0.65879814
0.3341048
0.5445778
0.22983741
0.25472928
0.71216496
0.88986406
0.24239011
0.44105469
0.50005664
0.4765901
0.00520467
0.74028877
0.95382243
0.30374745
0.9027887
0.23506827
0.15072367
0.062840684
0.20703655
0.019688827
0.32335357
]
}
"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-5.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_273446210186_002-and-MO_959249795837_003-1711747823-tr:6"
]
}
"elastic-constants-names" {
"source-value" [
"c11"
"c12"
"c13"
"c14"
"c15"
"c16"
"c22"
"c23"
"c24"
"c25"
"c26"
"c33"
"c34"
"c35"
"c36"
"c44"
"c45"
"c46"
"c55"
"c56"
"c66"
]
}
"elastic-constants-values" {
"source-value" [
14570.800888939513
8135.009852355246
8035.070253759429
542.5603442481761
1764.9797347980605
499.9370615119697
16016.883776275417
7404.2759213284
250.739504020839
-1076.9261054710216
958.5439061965914
17529.47981199151
-70.10407909740319
-181.45031937284972
1041.7869820021308
4535.924719952335
1082.8889967996813
-628.4601236950158
4889.646541757788
140.58620520590074
3341.7153038079973
]
"source-unit" "GPa"
"source-expand-uncert-value" [
0.30109413395169976
8.109601451015987
1.0690861931654045
2.1105846286158974
0.2159232760405458
0.5306812934279638
43.2850931838272
4.50117578573165
5.777695897763441
1.0827901773440538
14.767982505615036
0.24848907020088845
3.160337551756989
0.1563980399825198
0.9158246327112536
1.9677878018624286
0.7506622236042312
0.2641869104148679
0.18819907349502643
0.04273062405597061
0.2490512026928396
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
14570800888939.514
8135009852355.246
8035070253759.429
542560344248.1761
1764979734798.0605
499937061511.9697
16016883776275.418
7404275921328.399
250739504020.83902
-1076926105471.0216
958543906196.5913
17529479811991.51
-70104079097.40318
-181450319372.84973
1041786982002.1309
4535924719952.335
1082888996799.6813
-628460123695.0157
4889646541757.788
140586205205.90073
3341715303807.9976
]
}
"elasticity-matrix-raw" {
"source-value" [
[
14570.800888939513
8135.009852355246
8035.070253759429
542.5603442481761
1764.9797347980605
499.9370615119697
]
[
8135.009852355246
16016.883776275417
7404.2759213284
250.739504020839
-1076.9261054710216
958.5439061965914
]
[
8035.070253759429
7404.2759213284
17529.47981199151
-70.10407909740319
-181.45031937284972
1041.7869820021308
]
[
542.5603442481761
250.739504020839
-70.10407909740319
4535.924719952335
1082.8889967996813
-628.4601236950158
]
[
1764.9797347980605
-1076.9261054710216
-181.45031937284972
1082.8889967996813
4889.646541757788
140.58620520590074
]
[
499.9370615119697
958.5439061965914
1041.7869820021308
-628.4601236950158
140.58620520590074
3341.7153038079973
]
]
"source-unit" "GPa"
"source-expand-uncert-value" [
[
0.30109413395169976
8.109601451015987
1.0690861931654045
2.1105846286158974
0.2159232760405458
0.5306812934279638
]
[
8.109601451015987
43.2850931838272
4.50117578573165
5.777695897763441
1.0827901773440538
14.767982505615036
]
[
1.0690861931654045
4.50117578573165
0.24848907020088845
3.160337551756989
0.1563980399825198
0.9158246327112536
]
[
2.1105846286158974
5.777695897763441
3.160337551756989
1.9677878018624286
0.7506622236042312
0.2641869104148679
]
[
0.2159232760405458
1.0827901773440538
0.1563980399825198
0.7506622236042312
0.18819907349502643
0.04273062405597061
]
[
0.5306812934279638
14.767982505615036
0.9158246327112536
0.2641869104148679
0.04273062405597061
0.2490512026928396
]
]
"uncert-lev-of-confid" 95.0
"si-unit" "kg / m s^2"
"si-value" [
[
14570800888939.51
8135009852355.246
8035070253759.429
542560344248.1761
1764979734798.061
499937061511.9697
]
[
8135009852355.246
16016883776275.42
7404275921328.399
250739504020.839
-1076926105471.022
958543906196.5913
]
[
8035070253759.429
7404275921328.399
17529479811991.51
-70104079097.40318
-181450319372.8497
1041786982002.131
]
[
542560344248.1761
250739504020.839
-70104079097.40318
4535924719952.335
1082888996799.681
-628460123695.0157
]
[
1764979734798.061
-1076926105471.022
-181450319372.8497
1082888996799.681
4889646541757.788
140586205205.9007
]
[
499937061511.9697
958543906196.5913
1041786982002.131
-628460123695.0157
140586205205.9007
3341715303807.998
]
]
}
"elasticity-matrix" {
"source-value" [
[
90.94378671974385
50.77473823262548
50.15096431595258
3.386395339967353
11.016137121741107
3.1203617317942185
]
[
50.77473823262548
99.96952625783452
46.213855733528874
1.5649929025655085
-6.721644115199298
5.98276053808581
]
[
50.15096431595258
46.213855733528874
109.41040821853136
-0.43755524944808377
-1.1325238242600733
6.5023229553926765
]
[
3.386395339967353
1.5649929025655085
-0.43755524944808377
28.31101553390196
6.758861555843777
-3.922539597296162
]
[
11.016137121741107
-6.721644115199298
-1.1325238242600733
6.758861555843777
30.51877351272475
0.8774700827659259
]
[
3.1203617317942185
5.98276053808581
6.5023229553926765
-3.922539597296162
0.8774700827659259
20.85734656482136
]
]
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" [
[
90943786719.74385
50774738232.62548
50150964315.95258
3386395339.967353
11016137121.74111
3120361731.794219
]
[
50774738232.62548
99969526257.83452
46213855733.52888
1564992902.565509
-6721644115.199298
5982760538.085811
]
[
50150964315.95258
46213855733.52888
109410408218.5314
-437555249.4480838
-1132523824.260073
6502322955.392676
]
[
3386395339.967353
1564992902.565509
-437555249.4480838
28311015533.90196
6758861555.843777
-3922539597.296162
]
[
11016137121.74111
-6721644115.199298
-1132523824.260073
6758861555.843777
30518773512.72475
877470082.7659259
]
[
3120361731.794219
5982760538.085811
6502322955.392676
-3922539597.296162
877470082.7659259
20857346564.82136
]
]
}
"distance-to-isotropy" {
"source-value" 0.8206441522097788
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt"
"instance-id" 6
"prototype-label" {
"source-value" "A2B_aP48_2_16i_8i"
}
"stoichiometric-species" {
"source-value" [
"O"
"Si"
]
}
"a" {
"source-value" 6.9171
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 6.9171e-10
}
"parameter-names" {
"source-value" [
"b/a"
"c/a"
"alpha"
"beta"
"gamma"
"x1"
"y1"
"z1"
"x2"
"y2"
"z2"
"x3"
"y3"
"z3"
"x4"
"y4"
"z4"
"x5"
"y5"
"z5"
"x6"
"y6"
"z6"
"x7"
"y7"
"z7"
"x8"
"y8"
"z8"
"x9"
"y9"
"z9"
"x10"
"y10"
"z10"
"x11"
"y11"
"z11"
"x12"
"y12"
"z12"
"x13"
"y13"
"z13"
"x14"
"y14"
"z14"
"x15"
"y15"
"z15"
"x16"
"y16"
"z16"
"x17"
"y17"
"z17"
"x18"
"y18"
"z18"
"x19"
"y19"
"z19"
"x20"
"y20"
"z20"
"x21"
"y21"
"z21"
"x22"
"y22"
"z22"
"x23"
"y23"
"z23"
"x24"
"y24"
"z24"
]
}
"parameter-values" {
"source-value" [
0.46714664
1.1002299
79.2225
101.8257
84.7373
0.4450407
0.86421986
0.045418079
0.15312384
0.96403075
0.52763333
0.99715205
0.80296644
0.86350117
0.18664016
0.10483029
0.67901937
0.44744338
0.1731464
0.43722592
0.031368183
0.08472194
0.74020379
0.64306492
0.088382944
0.46727575
0.56149189
0.44675179
0.35948116
0.2827987
0.76065336
0.66825463
0.70642713
0.62349399
0.26479196
0.82484063
0.76315473
0.16709067
0.45043525
0.47741464
0.83126618
0.5543952
0.33615967
0.5583216
0.36620923
0.17077366
0.90216677
0.54586358
0.64697471
0.96172467
0.0014669927
0.16236759
0.56616949
0.043319137
0.61511688
0.65879814
0.3341048
0.5445778
0.22983741
0.25472928
0.71216496
0.88986406
0.24239011
0.44105469
0.50005664
0.4765901
0.00520467
0.74028877
0.95382243
0.30374745
0.9027887
0.23506827
0.15072367
0.062840684
0.20703655
0.019688827
0.32335357
]
}
"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-6.poscar"
}
"crystal-genome-source-structure-id" {
"source-value" [
"TE_273446210186_002-and-MO_959249795837_003-1711747823-tr:6"
]
}
"isothermal-bulk-modulus" {
"source-value" 10311.792643705056
"source-unit" "GPa"
"si-unit" "kg / m s^2"
"si-value" 10311792643705.05
}
}
]