[
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal"
"instance-id" 1
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.4072
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.4072e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
12.020193
0.49528622
0.59935313
0.70411493
0.81047899
0.91403253
0.1205736
0.28150192
0.017681217
0.38969442
0.4427894
0.65172613
0.54698572
0.75892797
0.22232012
0.86309793
0.06844972
0.96754554
0.3367172
0.19769896
0.50789018
0.8862553
0.99197207
0.71779534
0.40326835
0.30069381
0.61288518
0.099153469
0.93723564
0.66672132
0.35248334
0.56195704
0.82839012
0.45621162
0.14808433
0.044430626
0.24993095
0.58380623
0.3748343
0.47969397
0.68858101
0.79251325
0.90095466
0.0063501316
0.17748219
0.95352988
0.081916576
0.42591893
0.84675596
0.53062922
0.3185709
0.73947428
0.63487222
]
}
"binding-potential-energy-per-atom" {
"source-value" -10.57273300829837
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -1.693938578341617e-18
}
"binding-potential-energy-per-formula" {
"source-value" -21.14546601659674
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -3.387877156683235e-18
}
"coordinates-file" {
"source-value" "instance-1.poscar"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
"instance-id" 2
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.4072
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.4072e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
12.020193
0.49528622
0.59935313
0.70411493
0.81047899
0.91403253
0.1205736
0.28150192
0.017681217
0.38969442
0.4427894
0.65172613
0.54698572
0.75892797
0.22232012
0.86309793
0.06844972
0.96754554
0.3367172
0.19769896
0.50789018
0.8862553
0.99197207
0.71779534
0.40326835
0.30069381
0.61288518
0.099153469
0.93723564
0.66672132
0.35248334
0.56195704
0.82839012
0.45621162
0.14808433
0.044430626
0.24993095
0.58380623
0.3748343
0.47969397
0.68858101
0.79251325
0.90095466
0.0063501316
0.17748219
0.95352988
0.081916576
0.42591893
0.84675596
0.53062922
0.3185709
0.73947428
0.63487222
]
}
"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"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal"
"instance-id" 3
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.4013
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.4013e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
16.398818
0.23398727
0.31115002
0.040129757
0.38794296
0.96404146
0.15870909
0.51811294
0.60090269
0.67947154
0.11777046
0.27228834
0.19601573
0.63871912
0.55672213
0.92462036
0.47234789
0.35051639
0.0019299749
0.091678404
0.16997125
0.61184983
0.53679193
0.68791049
0.90651205
0.36819121
0.98357696
0.24920386
0.21050461
0.94556663
0.72616266
0.64989733
0.052860382
0.49942401
0.13095856
0.32629542
0.57411573
0.1803976
0.69929977
0.10450125
0.37550565
0.45219528
0.52947828
0.62169961
0.97352623
0.58367545
0.49078453
0.66171381
0.066600542
0.41323374
0.88751517
0.1430239
0.3366712
]
}
"binding-potential-energy-per-atom" {
"source-value" -9.400482128942938
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -1.506123281532695e-18
}
"binding-potential-energy-per-formula" {
"source-value" -18.800964257885877
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -3.01224656306539e-18
}
"coordinates-file" {
"source-value" "instance-3.poscar"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
"instance-id" 4
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.4013
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.4013e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
16.398818
0.23398727
0.31115002
0.040129757
0.38794296
0.96404146
0.15870909
0.51811294
0.60090269
0.67947154
0.11777046
0.27228834
0.19601573
0.63871912
0.55672213
0.92462036
0.47234789
0.35051639
0.0019299749
0.091678404
0.16997125
0.61184983
0.53679193
0.68791049
0.90651205
0.36819121
0.98357696
0.24920386
0.21050461
0.94556663
0.72616266
0.64989733
0.052860382
0.49942401
0.13095856
0.32629542
0.57411573
0.1803976
0.69929977
0.10450125
0.37550565
0.45219528
0.52947828
0.62169961
0.97352623
0.58367545
0.49078453
0.66171381
0.066600542
0.41323374
0.88751517
0.1430239
0.3366712
]
}
"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"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal"
"instance-id" 5
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 2.0977
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 2.0977e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
64.173905
0.35751586
0.39915913
0.98671084
0.67685678
0.48264659
0.81906061
0.27402423
0.59338556
0.73541787
0.059317356
0.38348765
0.32942913
0.71972213
0.65077564
0.51088764
0.46697545
0.97104402
0.79296922
0.016063562
0.28645833
0.62258264
0.58104126
0.70606567
0.76477499
0.4534333
0.95750105
0.36994569
0.34386455
0.93128221
0.74907491
0.69039893
0.00036755153
0.55504503
0.26023952
0.42735218
0.60691306
0.31567174
0.80662184
0.04542671
0.44100352
0.52465686
0.56869228
0.66442698
0.94506692
0.63634013
0.54050391
0.029721956
0.77853346
0.49640733
0.83284573
0.3000009
0.41291666
]
}
"binding-potential-energy-per-atom" {
"source-value" -13.340502611845741
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -2.137384157051522e-18
}
"binding-potential-energy-per-formula" {
"source-value" -26.681005223691482
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -4.274768314103043e-18
}
"coordinates-file" {
"source-value" "instance-5.poscar"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
"instance-id" 6
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 2.0977
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 2.0977e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
64.173905
0.35751586
0.39915913
0.98671084
0.67685678
0.48264659
0.81906061
0.27402423
0.59338556
0.73541787
0.059317356
0.38348765
0.32942913
0.71972213
0.65077564
0.51088764
0.46697545
0.97104402
0.79296922
0.016063562
0.28645833
0.62258264
0.58104126
0.70606567
0.76477499
0.4534333
0.95750105
0.36994569
0.34386455
0.93128221
0.74907491
0.69039893
0.00036755153
0.55504503
0.26023952
0.42735218
0.60691306
0.31567174
0.80662184
0.04542671
0.44100352
0.52465686
0.56869228
0.66442698
0.94506692
0.63634013
0.54050391
0.029721956
0.77853346
0.49640733
0.83284573
0.3000009
0.41291666
]
}
"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"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal"
"instance-id" 7
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.3686
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.3686e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
14.488333
0.18397992
0.53212036
0.62016348
0.70867903
0.79705009
0.91538426
0.44343318
0.27745323
0.097261972
0.39990955
0.23276927
0.14104348
0.053754419
0.48779917
0.5748366
0.84072649
0.66405974
0.75344959
0.16674098
0.25440086
0.42811751
0.64349386
0.34007007
0.7326564
0.55524415
0.92616289
0.013964634
0.97028284
0.88211462
0.68768415
0.60071756
0.1175788
0.5107457
0.21142352
0.3830072
0.29676249
0.54322861
0.26586196
0.99403869
0.35863044
0.90433038
0.81376123
0.082092249
0.63246285
0.85993923
0.72037898
0.94813544
0.037116988
0.5878374
0.46327454
0.19911246
0.3139294
]
}
"binding-potential-energy-per-atom" {
"source-value" -9.169874207853551
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -1.469175819254222e-18
}
"binding-potential-energy-per-formula" {
"source-value" -18.339748415707103
"source-unit" "eV"
"si-unit" "kg m^2 / s^2"
"si-value" -2.938351638508444e-18
}
"coordinates-file" {
"source-value" "instance-7.poscar"
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
"instance-id" 8
"prototype-label" {
"source-value" "AB_hP52_156_9a9b8c_9a9b8c"
}
"stoichiometric-species" {
"source-value" [
"S"
"Zn"
]
}
"a" {
"source-value" 3.3686
"source-unit" "angstrom"
"si-unit" "m"
"si-value" 3.3686e-10
}
"parameter-names" {
"source-value" [
"c/a"
"z1"
"z2"
"z3"
"z4"
"z5"
"z6"
"z7"
"z8"
"z9"
"z10"
"z11"
"z12"
"z13"
"z14"
"z15"
"z16"
"z17"
"z18"
"z19"
"z20"
"z21"
"z22"
"z23"
"z24"
"z25"
"z26"
"z27"
"z28"
"z29"
"z30"
"z31"
"z32"
"z33"
"z34"
"z35"
"z36"
"z37"
"z38"
"z39"
"z40"
"z41"
"z42"
"z43"
"z44"
"z45"
"z46"
"z47"
"z48"
"z49"
"z50"
"z51"
"z52"
]
}
"parameter-values" {
"source-value" [
14.488333
0.18397992
0.53212036
0.62016348
0.70867903
0.79705009
0.91538426
0.44343318
0.27745323
0.097261972
0.39990955
0.23276927
0.14104348
0.053754419
0.48779917
0.5748366
0.84072649
0.66405974
0.75344959
0.16674098
0.25440086
0.42811751
0.64349386
0.34007007
0.7326564
0.55524415
0.92616289
0.013964634
0.97028284
0.88211462
0.68768415
0.60071756
0.1175788
0.5107457
0.21142352
0.3830072
0.29676249
0.54322861
0.26586196
0.99403869
0.35863044
0.90433038
0.81376123
0.082092249
0.63246285
0.85993923
0.72037898
0.94813544
0.037116988
0.5878374
0.46327454
0.19911246
0.3139294
]
}
"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-8.poscar"
}
}
]