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from jarvis.core.atoms import Atoms a=Atoms.from_poscar('POSCAR') from jarvis.ai.descriptors.cfid import CFID desc=CFID(a).get_comp_descp()
####################################Example POSCAR######################################### P4O24C2N4H40 1.0 13.18 0.0 0.0 0.0 9.275 0.0 0.0 0.0 6.245 P H C N O 4 40 12 4 24 Cartesian 12.9448688 0.053887750000000005 1.4161162 6.825131199999995 9.221112250000001 4.5386162 6.354868800000005 4.583612250000001 4.828883800000001 0.235131200000001 4.69138775 1.7063838000000002 5.113839999999999 8.162 0.18110500000000015 4.085800000000006 8.10635 3.38479 2.6755399999999923 7.948675 2.4105700000000003 1.489339999999994 7.0861 4.47142 2.662359999999999 7.151025000000001 5.277025 1.9770000000000045 5.69485 5.139635 3.874920000000006 5.741225 3.80945 9.305079999999993 1.103725 5.558050000000001 13.166820000000001 2.6248250000000004 1.3239400000000001 0.3426799999999974 4.0068 3.615855 1.4761600000000012 1.113000000000001 3.303605 2.504199999999999 1.168649999999999 0.2622899999999999 3.914460000000002 1.3263250000000002 5.53307 5.10066 2.1889 1.3489200000000001 3.9276400000000007 2.123975000000001 2.154525 4.613000000000001 3.580150000000001 2.017135 2.7150799999999995 3.5337750000000003 0.68695 3.993539999999999 3.570875 6.05765 6.576820000000007 2.0126750000000007 4.921060000000001 6.932679999999997 0.6307000000000006 2.629145 8.066160000000002 3.5244999999999993 2.941395 9.094199999999994 3.468850000000001 5.98271 10.504460000000007 3.311175 0.71193 11.690660000000006 2.4486000000000003 4.89608 10.51764 2.513524999999999 4.0904750000000005 11.202999999999996 1.057349999999999 4.227865 6.247320000000003 5.268200000000001 0.493355 6.603179999999993 6.650175 4.44644 2.596459999999989 5.704125 2.9351499999999997 10.6758 5.806150000000001 2.8602100000000004 13.193179999999998 -2.012675 1.79856 12.83732 -0.6307 -0.493355 11.70384 5.750500000000001 6.063895 9.26554 5.963825000000001 3.83443 8.07934 6.8264000000000005 1.77358 9.25236 6.761475 0.967975 8.567 8.21765 1.105365 10.464920000000001 8.171275 2.43555 10.58354000000001 1.066625 0.18735000000000018 9.186459999999999 8.208375 3.3098500000000004 8.827964 7.3476550000000005 1.571242 10.994756 6.739215000000001 4.6194265 10.107742 6.434995 3.4559830000000002 10.942035999999995 1.9273449999999999 4.693742 9.662258000000003 2.8400050000000006 0.33348300000000003 8.775244000000011 2.535785000000001 1.4969265000000003 3.5177419999999957 7.477505000000001 2.789017 4.404755999999989 7.173285 1.6255734999999998 2.237964000000005 6.564845 4.673757999999999 3.072257999999998 1.7974949999999998 5.911517 4.352036000000001 2.7101550000000003 1.551258 2.185243999999999 2.101714999999999 4.7480735 3.490064000000002 3.023650000000001 0.3834430000000001 10.08006399999999 1.6138499999999993 5.861557 3.09993600000001 6.25135 3.5059430000000003 9.689936 7.66115 2.739057 1.7194628000000032 4.7515825 1.6299450000000002 12.664662000000002 5.8775675000000005 1.1690639999999999 11.537771999999999 7.811405 4.753694 6.918182000000008 5.826555 4.077985 11.092288 5.7310225 5.4262805 13.38429 -0.07234499999999999 -0.0843075 11.4605372 0.1140825 1.4925549999999999 13.695337999999998 1.2400675 1.9534360000000002 13.508181999999998 -1.1890550000000002 2.1670149999999997 12.97571 4.565155000000001 3.2068074999999996 2.0877119999999985 1.093522500000001 3.9412195 8.677712000000003 3.543977499999999 2.3037805000000002 8.232228000000012 1.4635949999999995 1.631194 6.3857100000000075 0.07234500000000027 3.0381925 8.309462799999991 9.1609175 4.615055 6.074662000000007 8.0349325 5.075936 6.261817999999992 1.1890550000000009 5.289515 4.947771999999987 6.101095000000001 1.491306 4.502287999999996 8.1814775 0.8187194999999999 6.794289999999992 4.7098450000000005 0.0843075 4.870537200000008 4.523417500000001 4.752445 7.105337999999993 3.3974325 4.291564 1.6422280000000005 3.173905000000001 4.613806 12.851818000000002 3.4484450000000004 0.9554850000000001 #####################################################
The text was updated successfully, but these errors were encountered:
No branches or pull requests
from jarvis.core.atoms import Atoms
a=Atoms.from_poscar('POSCAR')
from jarvis.ai.descriptors.cfid import CFID
desc=CFID(a).get_comp_descp()
####################################Example POSCAR#########################################
P4O24C2N4H40
1.0
13.18 0.0 0.0
0.0 9.275 0.0
0.0 0.0 6.245
P H C N O
4 40 12 4 24
Cartesian
12.9448688 0.053887750000000005 1.4161162
6.825131199999995 9.221112250000001 4.5386162
6.354868800000005 4.583612250000001 4.828883800000001
0.235131200000001 4.69138775 1.7063838000000002
5.113839999999999 8.162 0.18110500000000015
4.085800000000006 8.10635 3.38479
2.6755399999999923 7.948675 2.4105700000000003
1.489339999999994 7.0861 4.47142
2.662359999999999 7.151025000000001 5.277025
1.9770000000000045 5.69485 5.139635
3.874920000000006 5.741225 3.80945
9.305079999999993 1.103725 5.558050000000001
13.166820000000001 2.6248250000000004 1.3239400000000001
0.3426799999999974 4.0068 3.615855
1.4761600000000012 1.113000000000001 3.303605
2.504199999999999 1.168649999999999 0.2622899999999999
3.914460000000002 1.3263250000000002 5.53307
5.10066 2.1889 1.3489200000000001
3.9276400000000007 2.123975000000001 2.154525
4.613000000000001 3.580150000000001 2.017135
2.7150799999999995 3.5337750000000003 0.68695
3.993539999999999 3.570875 6.05765
6.576820000000007 2.0126750000000007 4.921060000000001
6.932679999999997 0.6307000000000006 2.629145
8.066160000000002 3.5244999999999993 2.941395
9.094199999999994 3.468850000000001 5.98271
10.504460000000007 3.311175 0.71193
11.690660000000006 2.4486000000000003 4.89608
10.51764 2.513524999999999 4.0904750000000005
11.202999999999996 1.057349999999999 4.227865
6.247320000000003 5.268200000000001 0.493355
6.603179999999993 6.650175 4.44644
2.596459999999989 5.704125 2.9351499999999997
10.6758 5.806150000000001 2.8602100000000004
13.193179999999998 -2.012675 1.79856
12.83732 -0.6307 -0.493355
11.70384 5.750500000000001 6.063895
9.26554 5.963825000000001 3.83443
8.07934 6.8264000000000005 1.77358
9.25236 6.761475 0.967975
8.567 8.21765 1.105365
10.464920000000001 8.171275 2.43555
10.58354000000001 1.066625 0.18735000000000018
9.186459999999999 8.208375 3.3098500000000004
8.827964 7.3476550000000005 1.571242
10.994756 6.739215000000001 4.6194265
10.107742 6.434995 3.4559830000000002
10.942035999999995 1.9273449999999999 4.693742
9.662258000000003 2.8400050000000006 0.33348300000000003
8.775244000000011 2.535785000000001 1.4969265000000003
3.5177419999999957 7.477505000000001 2.789017
4.404755999999989 7.173285 1.6255734999999998
2.237964000000005 6.564845 4.673757999999999
3.072257999999998 1.7974949999999998 5.911517
4.352036000000001 2.7101550000000003 1.551258
2.185243999999999 2.101714999999999 4.7480735
3.490064000000002 3.023650000000001 0.3834430000000001
10.08006399999999 1.6138499999999993 5.861557
3.09993600000001 6.25135 3.5059430000000003
9.689936 7.66115 2.739057
1.7194628000000032 4.7515825 1.6299450000000002
12.664662000000002 5.8775675000000005 1.1690639999999999
11.537771999999999 7.811405 4.753694
6.918182000000008 5.826555 4.077985
11.092288 5.7310225 5.4262805
13.38429 -0.07234499999999999 -0.0843075
11.4605372 0.1140825 1.4925549999999999
13.695337999999998 1.2400675 1.9534360000000002
13.508181999999998 -1.1890550000000002 2.1670149999999997
12.97571 4.565155000000001 3.2068074999999996
2.0877119999999985 1.093522500000001 3.9412195
8.677712000000003 3.543977499999999 2.3037805000000002
8.232228000000012 1.4635949999999995 1.631194
6.3857100000000075 0.07234500000000027 3.0381925
8.309462799999991 9.1609175 4.615055
6.074662000000007 8.0349325 5.075936
6.261817999999992 1.1890550000000009 5.289515
4.947771999999987 6.101095000000001 1.491306
4.502287999999996 8.1814775 0.8187194999999999
6.794289999999992 4.7098450000000005 0.0843075
4.870537200000008 4.523417500000001 4.752445
7.105337999999993 3.3974325 4.291564
1.6422280000000005 3.173905000000001 4.613806
12.851818000000002 3.4484450000000004 0.9554850000000001
#####################################################
The text was updated successfully, but these errors were encountered: