./Stage_1/XDATCAR output for 1003: Bulk_VBiO4_opt
Status:
finished
Bulk_VBiO4_opt
1
5.122106 0.000000 0.000000
0.000000 5.122106 0.000000
0.000000 0.000000 11.592129
V Bi O
4 4 16
Direct configuration= 1
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14102897 0.74997729 0.42087379
0.75002271 0.14102897 0.17087379
0.24997729 0.85897103 0.17087379
0.85897103 0.25002271 0.42087379
0.64102897 0.74997729 0.32912621
0.75002271 0.64102897 0.07912621
0.35897103 0.25002271 0.32912621
0.24997729 0.35897103 0.07912621
0.64102897 0.24997729 0.92087379
0.25002271 0.64102897 0.67087379
0.74997729 0.35897103 0.67087379
0.35897103 0.75002271 0.92087379
0.14102897 0.24997729 0.82912621
0.25002271 0.14102897 0.57912621
0.85897103 0.75002271 0.82912621
0.74997729 0.85897103 0.57912621
Bulk_VBiO4_opt
1
5.049522 0.000000 -0.000000
-0.000000 5.049522 -0.000000
0.000000 0.000000 11.434447
V Bi O
4 4 16
Direct configuration= 2
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 -0.00000000 -0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14097176 0.74999850 0.42073368
0.75000150 0.14097176 0.17073368
0.24999850 0.85902824 0.17073368
0.85902824 0.25000150 0.42073368
0.64097176 0.74999850 0.32926632
0.75000150 0.64097176 0.07926632
0.35902824 0.25000150 0.32926632
0.24999850 0.35902824 0.07926632
0.64097176 0.24999850 0.92073368
0.25000150 0.64097176 0.67073368
0.74999850 0.35902824 0.67073368
0.35902824 0.75000150 0.92073368
0.14097176 0.24999850 0.82926632
0.25000150 0.14097176 0.57926632
0.85902824 0.75000150 0.82926632
0.74999850 0.85902824 0.57926632
Bulk_VBiO4_opt
1
5.093256 0.000000 -0.000000
-0.000000 5.093256 -0.000000
0.000000 0.000000 11.529455
V Bi O
4 4 16
Direct configuration= 3
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 -0.00000000 -0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14100673 0.74998554 0.42081927
0.75001446 0.14100673 0.17081927
0.24998554 0.85899327 0.17081927
0.85899327 0.25001446 0.42081927
0.64100673 0.74998554 0.32918073
0.75001446 0.64100673 0.07918073
0.35899327 0.25001446 0.32918073
0.24998554 0.35899327 0.07918073
0.64100673 0.24998554 0.92081927
0.25001446 0.64100673 0.67081927
0.74998554 0.35899327 0.67081927
0.35899327 0.75001446 0.92081927
0.14100673 0.24998554 0.82918073
0.25001446 0.14100673 0.57918073
0.85899327 0.75001446 0.82918073
0.74998554 0.85899327 0.57918073
Bulk_VBiO4_opt
1
5.085130 0.000000 -0.000000
-0.000000 5.085130 -0.000000
-0.000000 0.000000 11.505891
V Bi O
4 4 16
Direct configuration= 4
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 -0.00000000 -0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14168572 0.74871003 0.42018576
0.75128997 0.14168572 0.17018576
0.24871003 0.85831428 0.17018576
0.85831428 0.25128997 0.42018576
0.64168572 0.74871003 0.32981424
0.75128997 0.64168572 0.07981424
0.35831428 0.25128997 0.32981424
0.24871003 0.35831428 0.07981424
0.64168572 0.24871003 0.92018576
0.25128997 0.64168572 0.67018576
0.74871003 0.35831428 0.67018576
0.35831428 0.75128997 0.92018576
0.14168572 0.24871003 0.82981424
0.25128997 0.14168572 0.57981424
0.85831428 0.75128997 0.82981424
0.74871003 0.85831428 0.57981424
Bulk_VBiO4_opt
1
5.087136 0.000000 -0.000000
-0.000000 5.087136 -0.000000
-0.000000 0.000000 11.511708
V Bi O
4 4 16
Direct configuration= 5
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 -0.00000000 -0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14151784 0.74902539 0.42034246
0.75097461 0.14151784 0.17034246
0.24902539 0.85848216 0.17034246
0.85848216 0.25097461 0.42034246
0.64151784 0.74902539 0.32965754
0.75097461 0.64151784 0.07965754
0.35848216 0.25097461 0.32965754
0.24902539 0.35848216 0.07965754
0.64151784 0.24902539 0.92034246
0.25097461 0.64151784 0.67034246
0.74902539 0.35848216 0.67034246
0.35848216 0.75097461 0.92034246
0.14151784 0.24902539 0.82965754
0.25097461 0.14151784 0.57965754
0.85848216 0.75097461 0.82965754
0.74902539 0.85848216 0.57965754
Bulk_VBiO4_opt
1
5.086894 0.000000 -0.000000
-0.000000 5.086894 -0.000000
-0.000000 -0.000000 11.508692
V Bi O
4 4 16
Direct configuration= 6
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 -0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14150793 0.74924369 0.42020623
0.75075631 0.14150793 0.17020623
0.24924369 0.85849207 0.17020623
0.85849207 0.25075631 0.42020623
0.64150793 0.74924369 0.32979377
0.75075631 0.64150793 0.07979377
0.35849207 0.25075631 0.32979377
0.24924369 0.35849207 0.07979377
0.64150793 0.24924369 0.92020623
0.25075631 0.64150793 0.67020623
0.74924369 0.35849207 0.67020623
0.35849207 0.75075631 0.92020623
0.14150793 0.24924369 0.82979377
0.25075631 0.14150793 0.57979377
0.85849207 0.75075631 0.82979377
0.74924369 0.85849207 0.57979377
Bulk_VBiO4_opt
1
5.086167 -0.000000 -0.000000
0.000000 5.086167 -0.000000
-0.000000 -0.000000 11.499645
V Bi O
4 4 16
Direct configuration= 7
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
-0.00000000 0.00000000 0.50000000
-0.00000000 0.50000000 0.75000000
-0.00000000 0.00000000 -0.00000000
-0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14147817 0.74989860 0.41979744
0.75010140 0.14147817 0.16979744
0.24989860 0.85852183 0.16979744
0.85852183 0.25010140 0.41979744
0.64147817 0.74989860 0.33020256
0.75010140 0.64147817 0.08020256
0.35852183 0.25010140 0.33020256
0.24989860 0.35852183 0.08020256
0.64147817 0.24989860 0.91979744
0.25010140 0.64147817 0.66979744
0.74989860 0.35852183 0.66979744
0.35852183 0.75010140 0.91979744
0.14147817 0.24989860 0.83020256
0.25010140 0.14147817 0.58020256
0.85852183 0.75010140 0.83020256
0.74989860 0.85852183 0.58020256
Bulk_VBiO4_opt
1
5.090764 -0.000000 -0.000000
0.000000 5.090764 0.000000
0.000000 -0.000000 11.501196
V Bi O
4 4 16
Direct configuration= 8
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
-0.00000000 0.00000000 0.50000000
-0.00000000 0.50000000 0.75000000
-0.00000000 0.00000000 -0.00000000
-0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14162062 0.75006590 0.41964507
0.74993410 0.14162062 0.16964507
0.25006590 0.85837938 0.16964507
0.85837938 0.24993410 0.41964507
0.64162062 0.75006590 0.33035493
0.74993410 0.64162062 0.08035493
0.35837938 0.24993410 0.33035493
0.25006590 0.35837938 0.08035493
0.64162062 0.25006590 0.91964507
0.24993410 0.64162062 0.66964507
0.75006590 0.35837938 0.66964507
0.35837938 0.74993410 0.91964507
0.14162062 0.25006590 0.83035493
0.24993410 0.14162062 0.58035493
0.85837938 0.74993410 0.83035493
0.75006590 0.85837938 0.58035493
Bulk_VBiO4_opt
1
5.088187 -0.000000 -0.000000
0.000000 5.088187 -0.000000
0.000000 -0.000000 11.500326
V Bi O
4 4 16
Direct configuration= 9
0.50000000 0.50000000 -0.00000000
0.50000000 0.00000000 0.25000000
-0.00000000 0.00000000 0.50000000
-0.00000000 0.50000000 0.75000000
-0.00000000 0.00000000 -0.00000000
-0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952