{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal"
"instance-id" 1
"space-group" {
"source-value" "F-43m"
}
"basis-atom-coordinates" {
"source-value" [
[
0
0
0
]
[
0.673402
0.326598
0.173402
]
[
0.826598
0.173402
0.173402
]
[
0.673402
0.173402
0.326598
]
[
0.826598
0.326598
0.326598
]
[
0
0
0.82761
]
[
0.82761
0
0
]
[
0
0.17239
0
]
[
0
0.82761
0
]
[
0.17239
0
0
]
[
0
0
0.17239
]
[
0.75
0.25
0.416855
]
[
0.916855
0.25
0.25
]
[
0.75
0.083145
0.25
]
[
0.75
0.416855
0.25
]
[
0.583145
0.25
0.25
]
[
0.75
0.25
0.083145
]
[
0.837208
0.99422
0.162792
]
[
0.162792
0.162792
0.00578
]
[
0.00578
0.837208
0.837208
]
[
0.99422
0.162792
0.837208
]
[
0.162792
0.837208
0.99422
]
[
0.837208
0.837208
0.00578
]
[
0.99422
0.837208
0.162792
]
[
0.837208
0.162792
0.99422
]
[
0.00578
0.162792
0.162792
]
[
0.837208
0.00578
0.837208
]
[
0.162792
0.00578
0.162792
]
[
0.162792
0.99422
0.837208
]
[
0.838687
0.006366
0.338687
]
[
0.838687
0.161313
0.493634
]
[
0.993634
0.161313
0.338687
]
[
0.506366
0.338687
0.338687
]
[
0.838687
0.338687
0.006366
]
[
0.661313
0.338687
0.493634
]
[
0.506366
0.161313
0.161313
]
[
0.661313
0.161313
0.006366
]
[
0.993634
0.338687
0.161313
]
[
0.838687
0.493634
0.161313
]
[
0.661313
0.493634
0.338687
]
[
0.661313
0.006366
0.161313
]
[
0.909462
0.090538
0.741717
]
[
0.741717
0.090538
0.909462
]
[
0.909462
0.258283
0.909462
]
[
0.090538
0.741717
0.909462
]
[
0.741717
0.909462
0.090538
]
[
0.258283
0.909462
0.909462
]
[
0.090538
0.258283
0.090538
]
[
0.258283
0.090538
0.090538
]
[
0.909462
0.741717
0.090538
]
[
0.909462
0.909462
0.258283
]
[
0.090538
0.909462
0.741717
]
[
0.090538
0.090538
0.258283
]
[
0.914382
0.085618
0.250296
]
[
0.250296
0.085618
0.914382
]
[
0.914382
0.749704
0.914382
]
[
0.085618
0.250296
0.914382
]
[
0.250296
0.914382
0.085618
]
[
0.749704
0.914382
0.914382
]
[
0.085618
0.749704
0.085618
]
[
0.749704
0.085618
0.085618
]
[
0.914382
0.250296
0.085618
]
[
0.914382
0.914382
0.749704
]
[
0.085618
0.914382
0.250296
]
[
0.085618
0.085618
0.749704
]
[
0
0
0.5
]
[
0.25
0.75
0.75
]
[
0.75
0.25
0.25
]
[
0.928514
0.071486
0.928514
]
[
0.071486
0.928514
0.928514
]
[
0.928514
0.928514
0.071486
]
[
0.071486
0.071486
0.071486
]
[
0.331972
0.668028
0.831972
]
[
0.168028
0.831972
0.831972
]
[
0.331972
0.831972
0.668028
]
[
0.168028
0.668028
0.668028
]
[
0.175031
0.824969
0.675031
]
[
0.324969
0.675031
0.675031
]
[
0.175031
0.675031
0.824969
]
[
0.324969
0.824969
0.824969
]
[
0.076807
0.923193
0.576807
]
[
0.423193
0.576807
0.576807
]
[
0.076807
0.576807
0.923193
]
[
0.423193
0.923193
0.923193
]
[
0.917158
0.082842
0.417158
]
[
0.582842
0.417158
0.417158
]
[
0.917158
0.417158
0.082842
]
[
0.582842
0.082842
0.082842
]
[
0
0.5
0.5
]
[
0.673402
0.826598
0.673402
]
[
0.826598
0.673402
0.673402
]
[
0.673402
0.673402
0.826598
]
[
0.826598
0.826598
0.826598
]
[
0
0.5
0.32761
]
[
0.82761
0.5
0.5
]
[
0
0.67239
0.5
]
[
0
0.32761
0.5
]
[
0.17239
0.5
0.5
]
[
0
0.5
0.67239
]
[
0.75
0.75
0.916855
]
[
0.916855
0.75
0.75
]
[
0.75
0.583145
0.75
]
[
0.75
0.916855
0.75
]
[
0.583145
0.75
0.75
]
[
0.75
0.75
0.583145
]
[
0.837208
0.49422
0.662792
]
[
0.162792
0.662792
0.50578
]
[
0.00578
0.337208
0.337208
]
[
0.99422
0.662792
0.337208
]
[
0.162792
0.337208
0.49422
]
[
0.837208
0.337208
0.50578
]
[
0.99422
0.337208
0.662792
]
[
0.837208
0.662792
0.49422
]
[
0.00578
0.662792
0.662792
]
[
0.837208
0.50578
0.337208
]
[
0.162792
0.50578
0.662792
]
[
0.162792
0.49422
0.337208
]
[
0.838687
0.506366
0.838687
]
[
0.838687
0.661313
0.993634
]
[
0.993634
0.661313
0.838687
]
[
0.506366
0.838687
0.838687
]
[
0.838687
0.838687
0.506366
]
[
0.661313
0.838687
0.993634
]
[
0.506366
0.661313
0.661313
]
[
0.661313
0.661313
0.506366
]
[
0.993634
0.838687
0.661313
]
[
0.838687
0.993634
0.661313
]
[
0.661313
0.993634
0.838687
]
[
0.661313
0.506366
0.661313
]
[
0.909462
0.590538
0.241717
]
[
0.741717
0.590538
0.409462
]
[
0.909462
0.758283
0.409462
]
[
0.090538
0.241717
0.409462
]
[
0.741717
0.409462
0.590538
]
[
0.258283
0.409462
0.409462
]
[
0.090538
0.758283
0.590538
]
[
0.258283
0.590538
0.590538
]
[
0.909462
0.241717
0.590538
]
[
0.909462
0.409462
0.758283
]
[
0.090538
0.409462
0.241717
]
[
0.090538
0.590538
0.758283
]
[
0.914382
0.585618
0.750296
]
[
0.250296
0.585618
0.414382
]
[
0.914382
0.249704
0.414382
]
[
0.085618
0.750296
0.414382
]
[
0.250296
0.414382
0.585618
]
[
0.749704
0.414382
0.414382
]
[
0.085618
0.249704
0.585618
]
[
0.749704
0.585618
0.585618
]
[
0.914382
0.750296
0.585618
]
[
0.914382
0.414382
0.249704
]
[
0.085618
0.414382
0.750296
]
[
0.085618
0.585618
0.249704
]
[
0
0.5
0
]
[
0.25
0.25
0.25
]
[
0.75
0.75
0.75
]
[
0.928514
0.571486
0.428514
]
[
0.071486
0.428514
0.428514
]
[
0.928514
0.428514
0.571486
]
[
0.071486
0.571486
0.571486
]
[
0.331972
0.168028
0.331972
]
[
0.168028
0.331972
0.331972
]
[
0.331972
0.331972
0.168028
]
[
0.168028
0.168028
0.168028
]
[
0.175031
0.324969
0.175031
]
[
0.324969
0.175031
0.175031
]
[
0.175031
0.175031
0.324969
]
[
0.324969
0.324969
0.324969
]
[
0.076807
0.423193
0.076807
]
[
0.423193
0.076807
0.076807
]
[
0.076807
0.076807
0.423193
]
[
0.423193
0.423193
0.423193
]
[
0.917158
0.582842
0.917158
]
[
0.582842
0.917158
0.917158
]
[
0.917158
0.917158
0.582842
]
[
0.582842
0.582842
0.582842
]
[
0.5
0
0.5
]
[
0.173402
0.326598
0.673402
]
[
0.326598
0.173402
0.673402
]
[
0.173402
0.173402
0.826598
]
[
0.326598
0.326598
0.826598
]
[
0.5
0
0.32761
]
[
0.32761
0
0.5
]
[
0.5
0.17239
0.5
]
[
0.5
0.82761
0.5
]
[
0.67239
0
0.5
]
[
0.5
0
0.67239
]
[
0.25
0.25
0.916855
]
[
0.416855
0.25
0.75
]
[
0.25
0.083145
0.75
]
[
0.25
0.416855
0.75
]
[
0.083145
0.25
0.75
]
[
0.25
0.25
0.583145
]
[
0.337208
0.99422
0.662792
]
[
0.662792
0.162792
0.50578
]
[
0.50578
0.837208
0.337208
]
[
0.49422
0.162792
0.337208
]
[
0.662792
0.837208
0.49422
]
[
0.337208
0.837208
0.50578
]
[
0.49422
0.837208
0.662792
]
[
0.337208
0.162792
0.49422
]
[
0.50578
0.162792
0.662792
]
[
0.337208
0.00578
0.337208
]
[
0.662792
0.00578
0.662792
]
[
0.662792
0.99422
0.337208
]
[
0.338687
0.006366
0.838687
]
[
0.338687
0.161313
0.993634
]
[
0.493634
0.161313
0.838687
]
[
0.006366
0.338687
0.838687
]
[
0.338687
0.338687
0.506366
]
[
0.161313
0.338687
0.993634
]
[
0.006366
0.161313
0.661313
]
[
0.161313
0.161313
0.506366
]
[
0.493634
0.338687
0.661313
]
[
0.338687
0.493634
0.661313
]
[
0.161313
0.493634
0.838687
]
[
0.161313
0.006366
0.661313
]
[
0.409462
0.090538
0.241717
]
[
0.241717
0.090538
0.409462
]
[
0.409462
0.258283
0.409462
]
[
0.590538
0.741717
0.409462
]
[
0.241717
0.909462
0.590538
]
[
0.758283
0.909462
0.409462
]
[
0.590538
0.258283
0.590538
]
[
0.758283
0.090538
0.590538
]
[
0.409462
0.741717
0.590538
]
[
0.409462
0.909462
0.758283
]
[
0.590538
0.909462
0.241717
]
[
0.590538
0.090538
0.758283
]
[
0.414382
0.085618
0.750296
]
[
0.750296
0.085618
0.414382
]
[
0.414382
0.749704
0.414382
]
[
0.585618
0.250296
0.414382
]
[
0.750296
0.914382
0.585618
]
[
0.249704
0.914382
0.414382
]
[
0.585618
0.749704
0.585618
]
[
0.249704
0.085618
0.585618
]
[
0.414382
0.250296
0.585618
]
[
0.414382
0.914382
0.249704
]
[
0.585618
0.914382
0.750296
]
[
0.585618
0.085618
0.249704
]
[
0.5
0
0
]
[
0.75
0.75
0.25
]
[
0.25
0.25
0.75
]
[
0.428514
0.071486
0.428514
]
[
0.571486
0.928514
0.428514
]
[
0.428514
0.928514
0.571486
]
[
0.571486
0.071486
0.571486
]
[
0.831972
0.668028
0.331972
]
[
0.668028
0.831972
0.331972
]
[
0.831972
0.831972
0.168028
]
[
0.668028
0.668028
0.168028
]
[
0.675031
0.824969
0.175031
]
[
0.824969
0.675031
0.175031
]
[
0.675031
0.675031
0.324969
]
[
0.824969
0.824969
0.324969
]
[
0.576807
0.923193
0.076807
]
[
0.923193
0.576807
0.076807
]
[
0.576807
0.576807
0.423193
]
[
0.923193
0.923193
0.423193
]
[
0.417158
0.082842
0.917158
]
[
0.082842
0.417158
0.917158
]
[
0.417158
0.417158
0.582842
]
[
0.082842
0.082842
0.582842
]
[
0.5
0.5
0
]
[
0.173402
0.826598
0.173402
]
[
0.326598
0.673402
0.173402
]
[
0.173402
0.673402
0.326598
]
[
0.326598
0.826598
0.326598
]
[
0.5
0.5
0.82761
]
[
0.32761
0.5
0
]
[
0.5
0.67239
0
]
[
0.5
0.32761
0
]
[
0.67239
0.5
0
]
[
0.5
0.5
0.17239
]
[
0.25
0.75
0.416855
]
[
0.416855
0.75
0.25
]
[
0.25
0.583145
0.25
]
[
0.25
0.916855
0.25
]
[
0.083145
0.75
0.25
]
[
0.25
0.75
0.083145
]
[
0.337208
0.49422
0.162792
]
[
0.662792
0.662792
0.00578
]
[
0.50578
0.337208
0.837208
]
[
0.49422
0.662792
0.837208
]
[
0.662792
0.337208
0.99422
]
[
0.337208
0.337208
0.00578
]
[
0.49422
0.337208
0.162792
]
[
0.337208
0.662792
0.99422
]
[
0.50578
0.662792
0.162792
]
[
0.337208
0.50578
0.837208
]
[
0.662792
0.50578
0.162792
]
[
0.662792
0.49422
0.837208
]
[
0.338687
0.506366
0.338687
]
[
0.338687
0.661313
0.493634
]
[
0.493634
0.661313
0.338687
]
[
0.006366
0.838687
0.338687
]
[
0.338687
0.838687
0.006366
]
[
0.161313
0.838687
0.493634
]
[
0.006366
0.661313
0.161313
]
[
0.161313
0.661313
0.006366
]
[
0.493634
0.838687
0.161313
]
[
0.338687
0.993634
0.161313
]
[
0.161313
0.993634
0.338687
]
[
0.161313
0.506366
0.161313
]
[
0.409462
0.590538
0.741717
]
[
0.241717
0.590538
0.909462
]
[
0.409462
0.758283
0.909462
]
[
0.590538
0.241717
0.909462
]
[
0.241717
0.409462
0.090538
]
[
0.758283
0.409462
0.909462
]
[
0.590538
0.758283
0.090538
]
[
0.758283
0.590538
0.090538
]
[
0.409462
0.241717
0.090538
]
[
0.409462
0.409462
0.258283
]
[
0.590538
0.409462
0.741717
]
[
0.590538
0.590538
0.258283
]
[
0.414382
0.585618
0.250296
]
[
0.750296
0.585618
0.914382
]
[
0.414382
0.249704
0.914382
]
[
0.585618
0.750296
0.914382
]
[
0.750296
0.414382
0.085618
]
[
0.249704
0.414382
0.914382
]
[
0.585618
0.249704
0.085618
]
[
0.249704
0.585618
0.085618
]
[
0.414382
0.750296
0.085618
]
[
0.414382
0.414382
0.749704
]
[
0.585618
0.414382
0.250296
]
[
0.585618
0.585618
0.749704
]
[
0.5
0.5
0.5
]
[
0.75
0.25
0.75
]
[
0.25
0.75
0.25
]
[
0.428514
0.571486
0.928514
]
[
0.571486
0.428514
0.928514
]
[
0.428514
0.428514
0.071486
]
[
0.571486
0.571486
0.071486
]
[
0.831972
0.168028
0.831972
]
[
0.668028
0.331972
0.831972
]
[
0.831972
0.331972
0.668028
]
[
0.668028
0.168028
0.668028
]
[
0.675031
0.324969
0.675031
]
[
0.824969
0.175031
0.675031
]
[
0.675031
0.175031
0.824969
]
[
0.824969
0.324969
0.824969
]
[
0.576807
0.423193
0.576807
]
[
0.923193
0.076807
0.576807
]
[
0.576807
0.076807
0.923193
]
[
0.923193
0.423193
0.923193
]
[
0.417158
0.582842
0.417158
]
[
0.082842
0.917158
0.417158
]
[
0.417158
0.917158
0.082842
]
[
0.082842
0.582842
0.082842
]
[
0.088089
0.911911
0.088089
]
[
0.911911
0.088089
0.088089
]
[
0.088089
0.088089
0.911911
]
[
0.911911
0.911911
0.911911
]
[
0.833321
0.166679
0.333321
]
[
0.666679
0.333321
0.333321
]
[
0.833321
0.333321
0.166679
]
[
0.666679
0.166679
0.166679
]
[
0
0
0.675845
]
[
0.675845
0
0
]
[
0
0.324155
0
]
[
0
0.675845
0
]
[
0.324155
0
0
]
[
0
0
0.324155
]
[
0.25
0.75
0.925485
]
[
0.425485
0.75
0.75
]
[
0.25
0.574515
0.75
]
[
0.25
0.925485
0.75
]
[
0.074515
0.75
0.75
]
[
0.25
0.75
0.574515
]
[
0.088089
0.411911
0.588089
]
[
0.911911
0.588089
0.588089
]
[
0.088089
0.588089
0.411911
]
[
0.911911
0.411911
0.411911
]
[
0.833321
0.666679
0.833321
]
[
0.666679
0.833321
0.833321
]
[
0.833321
0.833321
0.666679
]
[
0.666679
0.666679
0.666679
]
[
0
0.5
0.175845
]
[
0.675845
0.5
0.5
]
[
0
0.824155
0.5
]
[
0
0.175845
0.5
]
[
0.324155
0.5
0.5
]
[
0
0.5
0.824155
]
[
0.25
0.25
0.425485
]
[
0.425485
0.25
0.25
]
[
0.25
0.074515
0.25
]
[
0.25
0.425485
0.25
]
[
0.074515
0.25
0.25
]
[
0.25
0.25
0.074515
]
[
0.588089
0.911911
0.588089
]
[
0.411911
0.088089
0.588089
]
[
0.588089
0.088089
0.411911
]
[
0.411911
0.911911
0.411911
]
[
0.333321
0.166679
0.833321
]
[
0.166679
0.333321
0.833321
]
[
0.333321
0.333321
0.666679
]
[
0.166679
0.166679
0.666679
]
[
0.5
0
0.175845
]
[
0.175845
0
0.5
]
[
0.5
0.324155
0.5
]
[
0.5
0.675845
0.5
]
[
0.824155
0
0.5
]
[
0.5
0
0.824155
]
[
0.75
0.75
0.425485
]
[
0.925485
0.75
0.25
]
[
0.75
0.574515
0.25
]
[
0.75
0.925485
0.25
]
[
0.574515
0.75
0.25
]
[
0.75
0.75
0.074515
]
[
0.588089
0.411911
0.088089
]
[
0.411911
0.588089
0.088089
]
[
0.588089
0.588089
0.911911
]
[
0.411911
0.411911
0.911911
]
[
0.333321
0.666679
0.333321
]
[
0.166679
0.833321
0.333321
]
[
0.333321
0.833321
0.166679
]
[
0.166679
0.666679
0.166679
]
[
0.5
0.5
0.675845
]
[
0.175845
0.5
0
]
[
0.5
0.824155
0
]
[
0.5
0.175845
0
]
[
0.824155
0.5
0
]
[
0.5
0.5
0.324155
]
[
0.75
0.25
0.925485
]
[
0.925485
0.25
0.75
]
[
0.75
0.074515
0.75
]
[
0.75
0.425485
0.75
]
[
0.574515
0.25
0.75
]
[
0.75
0.25
0.574515
]
]
}
"species" {
"source-value" [
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Li"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
"Si"
]
}
"a" {
"source-value" 18.6448978794
"source-unit" "angstrom"
}
"cohesive-potential-energy" {
"source-value" 2.7560588038888887
"source-unit" "eV"
}
}