Datasets:
phonix-db
/
phonix-full

Dataset card Data Studio Files
xet
 Community
1
mp_id
large_string
input_dir
large_string
formula
large_string
spg_number
int64
natoms_prim
int64
natoms_conv
int64
natoms_sc
int64
trans_conv2prim
large_string
trans_conv2sc
large_string
structure
large_string
volume[A^3]
float64
nac
int64
volume_relaxation
int64
scph
int64
four
int64
kappa_type
large_string
qmesh
large_string
kp[W/mK]
float64
kc[W/mK]
float64
klat[W/mK]
float64
min_phfreq[cm^-1]
float64
max_phfreq[cm^-1]
float64
fc2_error[%]
float64
fc3_error[%]
float64
calc_time[sec]
float64
mp-612
mp-612
PS
15
16
32
128
[[0.5, 0.5, 2.2543762030444233e-18], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.855122250274474, -4.480137982841724, 0.0], [4.855122250274474, 4.480137982841724, 0.0], [-2.0570533244265876, 0.0, 8.352565702125647]], "positions": [[0.7959824200000003, 0.19146994, 0.5606869699999993], [0.8085300599999999, 0.20401757999999973, 0.9393130300000009], [0.20401757999999973, 0.8085300599999999...
363.36363
2
1
0
0
3ph
11x11x8
0.1369
0.072567
0.209467
-6.885036
455.4671
1.44112
0.481716
108,769.58
mp-612
mp-612-2
PS
15
16
32
128
[[0.5, 0.5, 2.2543762030444233e-18], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.833545215, -4.460227445, 0.0], [4.833545215, 4.460227445, 0.0], [-2.04791141, 0.0, 8.3154454]], "positions": [[0.7959824199999999, 0.19146994000000025, 0.5606869699999998], [0.8085300599999998, 0.20401758000000023, 0.9393130300000003], [0.2040175800000004, 0.8085300599999995, 0.43931303000000044], [0.19146...
358.540569
2
0
0
0
null
null
null
null
null
-13.38189
464.7277
1.43897
null
10,202.68
mp-617
mp-617-2
PtO2
164
3
3
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.12657489870493, 0.0, 0.0], [-1.563287449352465, 2.7076932891132275, 0.0], [0.0, 0.0, 4.371674191824491]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.7869653099999994], [0.33333333333333337, 0.6666666666666667, 0.2130346900000005], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "Pt"], "pbc": [true, t...
37.009745
2
1
0
0
3ph
24x24x17
172.530667
0.040867
172.571533
-12.52136
627.6187
1.03529
0.481478
86,490.86
mp-624
mp-624
B6As
166
14
42
42
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[3.065850445809536, 1.77006958018327, 3.9510028233333334], [-3.0658504458095366, 1.77006958018327, 3.9510028233333334], [0.0, -3.54013916036654, 3.9510028233333334]], "positions": [[0.015777556666667417, 0.015777556666667383, 0.3245830766666667], [0.015777556666667407, 0.3245830766666669, 0.015777556666667306...
128.647069
2
0
0
0
3ph
14x14x14
107.518133
0.123667
107.6418
0
1,031.055
1.33495
0.303402
42,465.57
mp-634
mp-634
HgS
152
6
6
108
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.112091804353218, 0.0, 0.0], [-2.056045902176609, 3.5611759652636765, 0.0], [0.0, 0.0, 9.39708384]], "positions": [[2.5878023957156743e-17, 0.5084842700000001, 0.1666666666666667], [0.5084842699999997, 0.0, 0.8333333333333333], [0.49151573, 0.49151573000000004, 0.5], [3.3718706500173512e-18, 0.6992653000000...
137.609792
2
0
0
0
null
null
null
null
null
-1.775571
346.5477
1.02281
null
19,708.71
mp-634
mp-634-2
HgS
152
6
6
108
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.138879570576876, 0.0, 0.0], [-2.069439785288438, 3.5843748513240024, 0.0], [0.0, 0.0, 9.458300100985115]], "positions": [[0.5084842700000002, 0.5084842700000002, 0.5], [1.6719301255033222e-17, 0.4915157299999998, 0.1666666666666665], [0.4915157299999996, 0.0, 0.8333333333333333], [0.6992653000000003, 0.699...
140.31668
2
1
0
0
null
null
null
null
null
-1.852095
334.1733
1.01723
null
58,889.35
mp-643
mp-643
ThO2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.780748635, 2.780748635], [2.780748635, 0.0, 2.780748635], [2.780748635, 2.780748635, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "Th"], "pbc": [true, true, true]}
43.004628
2
0
0
0
3ph
20x20x20
18.6873
0.1262
18.8135
0
586.5773
0.601863
0.066281
64,013.88
mp-648
mp-648
Na2S
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.250418175, 3.250418175], [3.250418175, 0.0, 3.250418175], [3.250418175, 3.250418175, 0.0]], "positions": [[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["Na", "Na", "S"], "pbc": [true, true, true]}
68.682755
2
0
0
0
3ph
17x17x17
6.527
0.0859
6.6129
0
285.7981
0.537515
0.06207
20,961.34
mp-655
mp-655
Na3As
36
24
48
96
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[1, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.609976805, -4.354571935000001, 0.0], [7.609976805, 4.354571935000001, 0.0], [0.0, 0.0, 8.92934683]], "positions": [[0.9998664799999994, 0.00013352000000031947, 0.2968315599999999], [0.00013352000000044217, 0.9998664799999996, 0.79683156], [0.6669071599999997, 0.6665082800000011, 0.7254588399999998], [0.333...
591.804809
2
0
0
0
null
null
null
null
null
-10.80622
227.0524
0.864496
null
18,279.64
mp-655
mp-655-2
Na3As
36
24
48
96
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[1, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.6244416552372325, -4.362849664693995, 0.0], [7.6244416552372325, 4.362849664693995, 0.0], [0.0, 0.0, 8.946322196763553]], "positions": [[0.4998664250000002, 0.5001335749999998, 0.2968310450000002], [0.5001335749999998, 0.4998664250000002, 0.7968310450000003], [0.16690724500000018, 0.16650831500000038, 0.72...
595.186161
2
1
0
0
null
null
null
null
null
-11.37514
225.5471
0.87485
null
73,049.52
mp-66
mp-66
C
227
2
8
64
[[0.0, 0.49999999999999994, 0.49999999999999994], [0.49999999999999994, 0.0, 0.49999999999999994], [0.49999999999999994, 0.49999999999999994, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 1.7783443699999997, 1.7783443699999997], [1.7783443699999997, 0.0, 1.7783443699999997], [1.7783443699999997, 1.7783443699999997, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.7499999999999999, 0.7499999999999999, 0.7499999999999999]], "symbols": ["C", "C"], "pbc": [true, true, true]}
11.248059
2
0
0
0
3ph
32x32x32
1,799.5127
0.161433
1,799.674133
0
1,326.761
0.700829
0.090221
2,867.45
mp-661
mp-661
AlN
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.113692613821069, 0.0, 0.0], [-1.5568463069105345, 2.6965369031450153, 0.0], [0.0, 0.0, 4.98322191]], "positions": [[0.6666666666666669, 0.3333333333333333, 0.11899851999999998], [0.3333333333333334, 0.6666666666666666, 0.61899852], [0.6666666666666669, 0.3333333333333333, 0.5010014799999998], [0.3333333333...
41.840063
2
0
0
0
3ph
24x24x15
262.182567
0.052367
262.234933
0
895.2456
1.83558
0.522326
9,010.43
mp-667
mp-667
Tl2S
146
27
81
81
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[6.041798965133407, 3.4882342589093747, 5.899605716666667], [-6.041798965133407, 3.4882342589093747, 5.899605716666667], [-2e-16, -6.976468517818749, 5.899605716666667]], "positions": [[0.019825236666667443, 0.34380943000000014, 0.6963096433333331], [0.6963096433333335, 0.01982523666666728, 0.3438094300000001...
746.012581
2
0
0
0
null
null
null
null
null
-1.141969
235.4079
1.07273
null
123,086.74
mp-667
mp-667-2
Tl2S
146
27
81
81
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[6.069830762017386, 3.504418424386208, 5.926973500692384], [-6.069830762017386, 3.504418424386208, 5.926973500692384], [-2e-16, -7.008836848772416, 5.926973500692384]], "positions": [[0.6561905566666668, 0.9801748833333346, 0.30369045], [0.9801748833333344, 0.3036904499999998, 0.6561905566666667], [0.30369044...
756.443984
2
1
0
0
3ph
7x7x7
0.074433
0.182433
0.256867
-1.140315
232.2473
1.14708
0.807767
1,825,824.86
mp-672
mp-672
CdS
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[4.124648163265245, 0.0, 0.0], [-2.0623240816326227, 3.572050091060527, 0.0], [0.0, 0.0, 6.70813869]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.1232444999999999], [0.3333333333333333, 0.6666666666666666, 0.6232444999999999], [0.6666666666666666, 0.3333333333333333, 0.4997554999999996], [0.3333...
98.834025
2
0
0
0
3ph
18x18x11
18.708667
0.0204
18.729067
0
300.7015
1.77416
0.391191
9,023.77
mp-679
mp-679
Er2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.20818282, 5.20818282, 5.20818282], [5.20818282, -5.20818282, 5.20818282], [5.20818282, 5.20818282, -5.20818282]], "positions": [[0.4572051399999997, 0.48868174, 0.22799247999999966], [0.042794860000000295, 0.2707873399999999, 0.03147660000000039], [0.7606892600000003, 0.22921266000000004, 0.27200752000000...
565.091342
2
0
0
0
3ph
8x8x8
9.439
0.4066
9.8456
0
619.4303
0.851979
0.699944
223,024.3
mp-682
mp-682
NaF
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.31403619, 2.31403619], [2.31403619, 0.0, 2.31403619], [2.31403619, 2.31403619, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["F", "Na"], "pbc": [true, true, true]}
24.782233
2
0
0
0
3ph
24x24x24
22.269
0.1395
22.4085
0
403.5803
1.34011
0.090683
5,543.7
mp-684
mp-684
BaS2
15
6
12
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.562327340859774, -2.3685116463640616, 0.0], [4.562327340859774, 2.3685116463640616, 0.0], [-4.169042881737167, 0.0, 7.974509706605146]], "positions": [[0.8021972799999999, 0.5163695400000001, 0.020710790000001], [0.4836304600000001, 0.19780272000000004, 0.479289209999999], [0.5163695399999999, 0.8021972800...
172.343915
2
1
0
0
null
null
null
null
null
-2.086925
461.6553
1.6319
null
64,383.27
mp-684
mp-684-2
BaS2
15
6
12
144
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.56050258, -2.3675643299999996, 0.0], [4.56050258, 2.3675643299999996, 0.0], [-4.167375419999999, 0.0, 7.9713202]], "positions": [[0.802197280000001, 0.5163695399999991, 0.0207107900000006], [0.4836304600000008, 0.19780271999999924, 0.4792892099999994], [0.5163695399999991, 0.8021972800000006, 0.52071079000...
172.137204
2
0
0
0
null
null
null
null
null
-2.223408
462.5292
1.63248
null
5,133.46
mp-690
mp-690
P4S5
4
18
18
144
[[0.9999999999999999, 0.0, -1.2770242740450432e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.333476279999998, 0.0, 0.0], [0.0, 10.64165421, 0.0], [-2.3361884799999992, 0.0, 6.265601649999996]], "positions": [[0.34117777, 0.4970124100000002, 0.60551833], [0.6588222300000001, 0.9970124100000001, 0.3944816700000001], [0.5678497200000003, 0.6339501599999999, 0.5170530800000002], [0.43215027999999994, ...
422.293184
2
0
0
0
null
null
null
null
null
-12.03416
656.1756
1.5903
null
46,870.63
mp-690
mp-690-2
P4S5
4
18
18
144
[[0.9999999999999999, 0.0, -1.2770242740450432e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.367525323474515, 0.0, 0.0], [0.0, 10.698864205082996, 0.0], [-2.3487479307034587, 0.0, 6.299285796516586]], "positions": [[0.34117777, 0.4970124100000002, 0.6055183299999998], [0.6588222300000002, 0.9970124100000002, 0.3944816700000001], [0.5678497200000008, 0.6339501599999995, 0.5170530799999998], [0.4321...
429.140664
2
1
0
0
null
null
null
null
null
-11.4408
639.0229
1.58632
null
272,165.1
mp-691
mp-691
SnSe
62
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[11.481994660000002, 0.0, 0.0], [0.0, 4.169487850000001, 0.0], [0.0, 0.0, 4.286870429999999]], "positions": [[0.8574625200000002, 0.25, 0.51984309], [0.1425374799999998, 0.7499999999999998, 0.48015690999999994], [0.6425374799999998, 0.7499999999999998, 0.01984309], [0.3574625200000003, 0.25, 0.980156910000000...
205.229795
2
0
0
0
3ph
6x17x16
2.3934
0.0636
2.457
0
182.3588
1.82592
0.951409
60,546.71
mp-697
mp-697
SnO2
205
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.11705057, 0.0, 0.0], [0.0, 5.11705057, 0.0], [0.0, 0.0, 5.11705057]], "positions": [[0.0, 0.5, 0.5], [0.5, 0.5, 0.0], [0.5, 0.0, 0.5], [0.0, 0.0, 0.0], [0.33927414, 0.16072586, 0.83927414], [0.16072586, 0.83927414, 0.3392741400000001], [0.83927414, 0.33927414, 0.16072586], [0.66072586, 0.66072586, 0.660725...
133.985909
2
0
0
0
3ph
14x14x14
13.2035
0.2041
13.4076
0
655.676
1.21832
0.571542
20,500.93
mp-7
mp-7
S
148
6
18
54
[[0.6666666666666666, -0.33333333333333337, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[1, 0, 0], [0, 1, 0], [0, 0, 3]]
{"cell": [[5.213683126260557, 3.010121356415942, 1.437045446666666], [-5.213683126260557, 3.010121356415942, 1.437045446666666], [-0.0, -6.020242712831884, 1.437045446666666]], "positions": [[0.8526627866666678, 0.7427714833333332, 0.0926336500000004], [0.7427714833333332, 0.09263365000000061, 0.8526627866666678], [0.0...
135.316386
2
0
0
0
3ph
14x14x14
1.064967
0.049867
1.114833
0
475.3893
1.77092
0.561195
1,905.37
mp-700
mp-700
GeSe
62
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[10.84082338, 0.0, 0.0], [0.0, 3.8942515599999994, 0.0], [0.0, 0.0, 4.16100465]], "positions": [[0.1246921199999999, 0.25, 0.0979957999999997], [0.87530788, 0.75, 0.9020042000000001], [0.37530788000000015, 0.75, 0.5979957999999997], [0.62469212, 0.25, 0.4020042000000003], [0.8576457099999999, 0.25, 0.48971820...
175.66469
2
0
0
0
3ph
6x18x17
4.3842
0.049333
4.433533
0
216.0923
1.65668
0.92447
81,538.89
mp-706
mp-706
HgF
139
4
8
144
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[-1.82490357, 1.82490357, 5.48477168], [1.82490357, -1.82490357, 5.48477168], [1.82490357, 1.82490357, -5.48477168]], "positions": [[0.6872042100000001, 0.6872042100000001, 2.0734384792555478e-17], [0.31279578999999985, 0.3127957899999999, 9.68429164811685e-18], [0.8841071500000003, 0.8841071500000003, 0.0], ...
73.063149
2
0
0
0
3ph
17x17x17
1.262733
0.0997
1.362433
0
436.0115
1.64121
0.615509
58,724.33
mp-713
mp-713
KAs
19
16
16
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.441256168359787, 0.0, 0.0], [0.0, 6.6443312132268115, 0.0], [0.0, 0.0, 11.530430385475048]], "positions": [[0.8319798200000004, 0.3490003599999998, 0.7126976799999997], [0.3319798200000004, 0.1509996400000002, 0.2873023200000002], [0.16802017999999963, 0.84900036, 0.7873023200000002], [0.6680201799999996, ...
493.477508
2
1
0
0
null
null
null
null
null
-5.676896
216.5592
1.07832
null
291,295.14
mp-713
mp-713-2
KAs
19
16
16
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.43528202, 0.0, 0.0], [0.0, 6.6381688699999986, 0.0], [0.0, 0.0, 11.519738839999997]], "positions": [[0.83198002, 0.3490007599999999, 0.7126975199999996], [0.33198002, 0.1509992400000001, 0.28730248], [0.16801998, 0.8490007599999998, 0.78730248], [0.6680199799999998, 0.6509992400000001, 0.2126975199999998],...
492.105834
2
0
0
0
null
null
null
null
null
-5.64581
217.7472
1.07977
null
57,717.29
mp-717
mp-717
B2O3
36
10
20
80
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[3.9204569949999994, -2.314805085, 0.0], [3.9204569949999994, 2.314805085, 0.0], [0.0, 0.0, 4.13829526]], "positions": [[0.3241452199999997, 0.0063974799999998765, 0.43238576], [0.6758547800000003, 0.99360252, 0.9323857599999995], [0.006397480000000026, 0.3241452199999997, 0.9323857599999995], [0.99360252, 0....
75.110835
2
0
0
0
null
null
null
null
null
-26.17521
1,512.269
2.00329
0.635774
39,273.04
mp-720
mp-720-2
TlF
57
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[6.021781268071463, 0.0, 0.0], [0.0, 5.4809310479234075, 0.0], [0.0, 0.0, 5.054124567926836]], "positions": [[0.85660921, 0.5716328399999999, 0.25], [0.14339079000000002, 0.4283671600000001, 0.75], [0.14339079000000002, 0.0716328399999999, 0.25], [0.85660921, 0.9283671600000001, 0.75], [0.2601261600000002, 0....
166.811219
2
1
0
0
3ph
11x13x14
0.492933
0.165533
0.658467
0
318.3226
2.01263
0.96521
109,306.06
mp-730
mp-730
P2Pt
205
12
12
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.692011009999999, 0.0, 0.0], [0.0, 5.692011009999999, 0.0], [0.0, 0.0, 5.692011009999999]], "positions": [[0.3895471800000001, 0.3895471800000001, 0.3895471800000001], [0.11045282, 0.61045282, 0.8895471800000001], [0.8895471800000001, 0.11045282, 0.61045282], [0.61045282, 0.8895471800000001, 0.11045282], [0...
184.415404
2
0
0
0
3ph
12x12x12
68.7234
0.0296
68.753
0
519.206
1.08616
0.44772
5,430.61
mp-733
mp-733
GeO2
152
9
9
72
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.987979838206703, 0.0, 0.0], [-2.4939899191033517, 4.319717253451599, 0.0], [0.0, 0.0, 5.692712945236426]], "positions": [[0.3048895000000003, 0.9104281600000003, 0.0786717399999999], [0.6055386599999999, 0.6951104999999995, 0.7453384066666665], [0.08957183999999957, 0.39446133999999977, 0.4120050733333332]...
122.658965
2
1
0
0
null
null
null
null
null
-31.35119
917.7533
1.84309
null
272,924.35
mp-733
mp-733-2
GeO2
152
9
9
72
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.985583621034214, 0.0, 0.0], [-2.492791810517107, 4.317642068507239, 0.0], [0.0, 0.0, 5.68997602]], "positions": [[0.30488925000000017, 0.9104277400000007, 0.07867161], [0.6055384900000005, 0.6951107499999998, 0.7453382766666666], [0.0895722599999993, 0.3944615099999995, 0.41200494333333343], [0.39446150999...
122.482228
2
0
0
0
null
null
null
null
null
-31.72861
919.8544
1.84214
null
14,367.71
mp-736
mp-736
Li3P
194
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.198600834126536, 0.0, 0.0], [-2.099300417063268, 3.636094982704114, 0.0], [0.0, 0.0, 7.4988957]], "positions": [[0.0, 0.0, 0.75], [0.0, 0.0, 0.24999999999999986], [0.3333333333333333, 0.6666666666666666, 0.0841864399999997], [0.6666666666666667, 0.3333333333333333, 0.5841864399999998], [0.6666666666666667,...
114.481977
2
0
0
0
3ph
17x17x10
2.911533
0.347133
3.258667
0
527.9729
0.935342
0.344082
22,324.02
mp-741
mp-741
HfO2
62
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[5.50560179, 0.0, 0.0], [0.0, 3.2773629399999984, 0.0], [0.0, 0.0, 6.42666547]], "positions": [[0.2535202600000001, 0.25, 0.6116848999999998], [0.7464797400000001, 0.75, 0.3883151000000002], [0.75352026, 0.25, 0.8883151000000002], [0.2464797399999999, 0.75, 0.1116848999999998], [0.4762485599999998, 0.75, 0.83...
115.961822
2
0
0
0
3ph
13x21x11
7.422367
0.364467
7.786833
0
704.7294
1.20087
0.625444
81,344.98
mp-743
mp-743
RbN3
140
8
16
128
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-3.1324293899999995, 3.1324293899999995, 3.72854538], [3.1324293899999995, -3.1324293899999995, 3.72854538], [3.1324293899999995, 3.1324293899999995, -3.72854538]], "positions": [[0.0, 0.5, 0.5], [0.49999999999999983, 0.0, 0.5], [0.36614499000000017, 0.13385500999999989, 0.5], [0.8661449899999999, 0.36614498...
146.339648
2
0
0
0
3ph
13x13x13
0.528833
0.121067
0.6499
0
2,211.833
2.17525
1.2633
36,358.83
mp-743
mp-743-2
RbN3
140
8
16
128
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-3.134034398099704, 3.134034398099704, 3.7304558286613876], [3.134034398099704, -3.134034398099704, 3.7304558286613876], [3.134034398099704, 3.134034398099704, -3.7304558286613876]], "positions": [[0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.8661449900000002, 0.6338550099999998, 0.49999999999999983], [0.366144990000...
146.564709
2
1
0
0
3ph
13x13x13
1.1694
0.128
1.2974
0
2,206.062
2.17791
1.1774
35,696.06
mp-757
mp-757-2
Li3As
194
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[4.335922322341641, 0.0, 0.0], [-2.1679611611708207, 3.75501887998388, 0.0], [0.0, 0.0, 7.735821398988912]], "positions": [[0.0, 0.0, 0.7500000000000004], [0.0, 0.0, 0.25], [0.3333333333333333, 0.6666666666666666, 0.41524831000000023], [0.6666666666666667, 0.3333333333333333, 0.9152483100000005], [0.666666666...
125.950545
2
1
0
0
3ph
17x17x9
2.689267
0.249867
2.939133
0
494.0285
0.920201
0.370486
74,202.41
mp-760
mp-760
FeSe2
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[4.72317587, 0.0, 0.0], [0.0, 5.69376113, 0.0], [0.0, 0.0, 3.5488959599999994]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5], [0.21872623999999996, 0.3667683999999999, 0.0], [0.78127376, 0.6332316, 0.0], [0.71872624, 0.1332316000000001, 0.5], [0.28127376, 0.8667684, 0.5]], "symbols": ["Fe", "Fe", "Se", "Se...
95.439164
2
0
0
0
3ph
15x12x20
29.1632
0.047867
29.211067
0
366.2314
0.961557
0.588387
18,725.85
mp-762
mp-762
PtS2
164
3
3
144
[[1.0, -1.9227839289232985e-17, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[4, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.5685764719569377, 0.0, 0.0], [-1.7842882359784689, 3.090477880062154, 0.0], [0.0, 0.0, 4.733299209999998]], "positions": [[0.0, 0.0, 0.0], [0.6666666666666666, 0.3333333333333333, 0.7474839100000001], [0.33333333333333354, 0.6666666666666667, 0.2525160900000001]], "symbols": ["Pt", "S", "S"], "pbc": [true,...
52.201695
2
0
0
0
3ph
21x21x15
72.071933
0.030933
72.102867
0
365.4822
0.971793
0.635707
15,137.95
mp-766
mp-766
As2Ru
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[5.430721929999999, 0.0, 0.0], [0.0, 6.16862185, 0.0], [0.0, 0.0, 2.96387552]], "positions": [[0.3291838299999996, 0.8647185999999999, 0.5], [0.6708161700000002, 0.13528140000000013, 0.5], [0.1708161700000004, 0.3647185999999998, 0.0], [0.8291838299999996, 0.6352814000000001, 0.0], [0.5, 0.5, 0.5], [0.0, 0.0,...
99.290037
2
0
0
0
3ph
13x11x24
40.5282
0.047233
40.575433
0
321.6771
1.00323
0.699627
13,614.75
mp-766
mp-766-2
As2Ru
58
6
6
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 4]]
{"cell": [[5.434283205140919, 0.0, 0.0], [0.0, 6.17267128383582, 0.0], [0.0, 0.0, 2.9658223163286497]], "positions": [[0.3291838499999999, 0.8647185700000005, 0.4999999999999999], [0.67081615, 0.13528142999999954, 0.4999999999999999], [0.1708161500000001, 0.3647185700000004, 0.0], [0.8291838500000001, 0.635281429999999...
99.485674
2
1
0
0
3ph
13x11x24
38.892933
0.048533
38.941467
0
320.4602
1.00341
0.708892
31,183.29
mp-804
mp-804
GaN
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[3.1807703124624203, 0.0, 0.0], [-1.5903851562312101, 2.7546278941958224, 0.0], [0.0, 0.0, 5.1826156]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.8758083099999999], [0.6666666666666667, 0.3333333333333333, 0.37580831], [0.3333333333333333, 0.6666666666666666, 0.49919168999999997], [0.6666666666...
45.409242
2
0
0
0
3ph
23x23x14
207.6846
0.791733
208.476333
0
708.4375
1.85497
0.49705
61,195.44
mp-812
mp-812
Ho2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.238625889999998, 5.238625889999998, 5.238625889999998], [5.238625889999998, -5.238625889999998, 5.238625889999998], [5.238625889999998, 5.238625889999998, -5.238625889999998]], "positions": [[0.2604887999999991, 0.7718784199999993, 0.7294108599999999], [0.9575324400000004, 0.7281215800000007, 0.9886103799...
575.058658
2
0
0
0
3ph
8x8x8
8.3101
0.4214
8.7315
0
614.0543
0.835865
0.730112
58,092.6
mp-821
mp-821
NbO2
88
48
96
96
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-6.816539749999999, 6.816539749999999, 2.989973445], [6.816539749999999, -6.816539749999999, 2.989973445], [6.816539749999999, 6.816539749999999, -2.989973445]], "positions": [[0.11666572999999884, 0.5050655999999991, 0.8633011699999991], [0.003364559999999771, 0.3666657299999987, 0.1116001299999996], [0.255...
555.719026
2
0
0
0
null
null
null
null
null
-93.71394
749.3883
1.74183
null
140,255.37
mp-821
mp-821-2
NbO2
88
48
96
96
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-6.819103657732363, 6.819103657732363, 2.9910983012861996], [6.819103657732363, -6.819103657732363, 2.9910983012861996], [6.819103657732363, 6.819103657732363, -2.9910983012861996]], "positions": [[0.11666570000000034, 0.5050655499999995, 0.8633011899999997], [0.0033645100000006304, 0.3666657000000003, 0.111...
556.346374
2
1
0
0
null
null
null
null
null
-93.20882
747.7878
1.74456
null
273,233.98
mp-827
mp-827
KN3
140
8
16
128
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-3.03229258, 3.03229258, 3.51944743], [3.03229258, -3.03229258, 3.51944743], [3.03229258, 3.03229258, -3.51944743]], "positions": [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.361833745, 0.8618337450000004, 0.22366749000000022], [0.1381662549999999, 0.3618337450000001, 0.5], [0.8618337449999998, 0.6381662550000002, ...
129.442437
2
0
0
0
3ph
14x14x14
14.1794
0.112733
14.292133
0
2,222.856
2.16838
1.28016
15,881.44
mp-83
mp-83
S
1
56
56
112
[[1.0, -2.224595208458273e-22, -2.3092982191495437e-23], [0.0, 1.0, 4.6857492626021276e-18], [0.0, 0.0, 0.9999999999999999]]
[[2, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[6.00661222, 0.0, 0.0], [8.86900000005e-05, 14.901303149999993, 0.0], [8.30499999994e-05, 0.2886314300000008, 14.943844359999993]], "positions": [[0.94350976, 0.2185166000000002, 0.48613618], [0.4435075900000001, 0.2814843299999997, 0.01386544], [0.056486539999999905, 0.7814821499999993, 0.5138622100000003], ...
1,337.568958
2
0
0
0
3ph
11x4x4
0.054067
0.1013
0.155367
0
537.203
3.36584
0.651391
335,933.62
mp-830
mp-830
GaN
216
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.24755533, 2.24755533], [2.24755533, 0.0, 2.24755533], [2.24755533, 2.24755533, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["N", "Ga"], "pbc": [true, true, true]}
22.707074
2
0
0
0
3ph
25x25x25
201.39
0.025333
201.415333
0
696.0674
0.751539
0.501232
16,941.77
mp-841
mp-841
Li2O2
194
8
8
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[3.120568582367916, 0.0, 0.0], [-1.560284291183958, 2.7024916665822074, 0.0], [0.0, 0.0, 7.54524205]], "positions": [[0.0, 0.0, 0.5], [0.0, 0.0, 0.0], [0.3333333333333333, 0.6666666666666665, 0.7500000000000004], [0.6666666666666667, 0.3333333333333333, 0.25], [0.3333333333333333, 0.6666666666666665, 0.148622...
63.63137
2
0
0
0
3ph
24x24x10
7.884333
0.4053
8.289633
0
827.8782
2.78046
0.533241
13,046.49
mp-844
mp-844
Ca3N2
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.667802169999999, 5.667802169999999, 5.667802169999999], [5.667802169999999, -5.667802169999999, 5.667802169999999], [5.667802169999999, 5.667802169999999, -5.667802169999999]], "positions": [[0.7500000000000001, 0.79023766, 0.0402376599999999], [0.04023765999999995, 0.7500000000000001, 0.79023766], [0.709...
728.289487
2
0
0
0
3ph
7x7x7
4.4531
0.5107
4.9638
0
503.6882
0.776977
0.54157
127,515.74
mp-856
mp-856
SnO2
136
6
6
72
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 3]]
{"cell": [[4.7725813, 0.0, 0.0], [0.0, 4.7725813, 0.0], [0.0, 0.0, 3.21637936]], "positions": [[0.19373069, 0.80626931, 0.5], [0.80626931, 0.19373069, 0.5], [0.30626931, 0.30626931, 0.0], [0.69373069, 0.69373069, 0.0], [0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "Sn", "Sn"], "pbc": [true, true, t...
73.261185
2
0
0
0
3ph
15x15x22
33.6276
0.083633
33.711233
0
740.3195
1.07266
0.528945
8,414.98
mp-870
mp-870-2
TlN3
140
8
16
128
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[-3.1060360766285298, 3.1060360766285298, 3.5389286632412045], [3.1060360766285298, -3.1060360766285298, 3.5389286632412045], [3.1060360766285298, 3.1060360766285298, -3.5389286632412045]], "positions": [[0.36466859999999984, 0.8646685999999997, 0.22933719999999963], [0.8646685999999995, 0.6353314000000001, 0...
136.566692
2
1
0
0
null
null
null
null
null
-33.87837
2,155.452
2.25818
null
45,698.93
mp-905
mp-905
LaF3
165
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.124277753364729, 0.0, 0.0], [-3.5621388766823645, 6.1698055180301825, 0.0], [0.0, 0.0, 7.29102254]], "positions": [[0.0, 0.0, 0.75], [0.0, 0.0, 0.25], [0.6666666666666664, 0.3333333333333333, 0.8173642000000007], [0.3333333333333332, 0.6666666666666666, 0.6826357999999995], [0.3333333333333332, 0.666666666...
320.479872
2
0
0
0
null
null
null
null
null
-63.79447
449.3482
1.11909
null
90,004.66
mp-905
mp-905-2
LaF3
165
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[7.131913488371241, 0.0, 0.0], [-3.5659567441856206, 6.176418258522388, 0.0], [0.0, 0.0, 7.298837076237283]], "positions": [[0.0, 0.0, 0.75], [0.0, 0.0, 0.25], [0.6666666666666669, 0.3333333333333333, 0.81736406], [0.3333333333333334, 0.6666666666666666, 0.6826359399999999], [0.3333333333333334, 0.66666666666...
321.511443
2
1
0
0
3ph
10x10x10
0.7275
0.558633
1.286133
-64.46319
447.7828
1.15289
0.870681
757,612.01
mp-909
mp-909
As2Se3
14
20
20
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[4.062924098052775, 0.0, 0.0], [0.0, 9.756735799999998, 0.0], [-3.953606603857961, 0.0, 12.140784217101299]], "positions": [[0.3502586600000003, 0.6929979000000003, 0.7596132000000003], [0.6497413400000001, 0.1929979000000004, 0.7403867999999998], [0.6497413400000001, 0.3070020999999997, 0.2403867999999998], ...
481.271334
2
0
0
0
3ph
18x7x5
1.2999
0.097633
1.397533
0
269.2602
1.40384
0.654843
20,379.31
mp-913
mp-913
CdP2
96
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[5.274599989876778, 0.0, 0.0], [0.0, 5.274599989876778, 0.0], [0.0, 0.0, 19.735380163053097]], "positions": [[0.5203418899999999, 0.5223401199999997, 0.37421407], [0.4796581100000002, 0.4776598800000002, 0.8742140700000001], [0.5223401199999997, 0.5203418899999999, 0.6257859299999999], [0.0223401199999997, 0....
549.066005
2
1
0
0
3ph
13x13x3
5.722167
0.063367
5.785533
0
462.111
1.03445
0.349782
29,095.17
mp-913
mp-913-2
CdP2
96
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[5.26645149, 0.0, 0.0], [0.0, 5.26645149, 0.0], [0.0, 0.0, 19.70489143]], "positions": [[0.5203418999999997, 0.5223397899999992, 0.37421406], [0.4796581000000003, 0.4776602100000009, 0.87421406], [0.5223397899999992, 0.5203418999999997, 0.6257859400000001], [0.0223397899999993, 0.9796581000000003, 0.62421406]...
546.525239
2
0
0
0
3ph
13x13x3
5.3249
0.058133
5.383033
0
465.3197
1.03442
0.366996
20,692.01
mp-927
mp-927
CuP2
14
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[5.739253292165492, 0.0, 0.0], [0.0, 4.763875430000001, 0.0], [-2.8802675290056516, 0.0, 6.853685842453523]], "positions": [[0.09503526999999996, 0.38158484, 0.42095242999999966], [0.9049647299999998, 0.88158484, 0.07904757000000019], [0.9049647299999998, 0.61841516, 0.57904757], [0.09503526999999987, 0.11841...
187.387226
2
0
0
0
3ph
12x15x9
3.562333
0.151767
3.7141
0
493.6773
1.015
0.419629
48,306.02
mp-938
mp-938-2
GeTe
160
2
6
108
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[2.0805633078034242, 1.2012137858263652, 3.5303684596161222], [-2.0805633078034242, 1.2012137858263652, 3.5303684596161222], [-1e-16, -2.4024275716527304, 3.5303684596161222]], "positions": [[0.9968278833333353, 0.996827883333335, 0.9968278833333348], [0.5241721166666684, 0.5241721166666684, 0.524172116666668...
52.938609
2
1
0
0
3ph
19x19x19
6.4375
0.029033
6.466533
-7.045103
182.9587
1.53823
1.11912
88,948.17
mp-942
mp-942
AuF3
178
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[5.139218541963076, 0.0, 0.0], [-2.569609270981538, 4.450693812940046, 0.0], [0.0, 0.0, 16.33263773]], "positions": [[0.5341197200000001, 0.3160522800000002, 0.9963026316666665], [0.6839477199999998, 0.2180674399999999, 0.3296359649999998], [0.7819325600000001, 0.46588028, 0.6629692983333331], [0.218067439999...
373.577863
2
0
0
0
null
null
null
null
null
-11.40799
627.1347
1.23323
null
16,750.01
mp-942
mp-942-2
AuF3
178
24
24
96
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[5.173440594000786, 0.0, 0.0], [-2.586720297000393, 4.480330979374337, 0.0], [0.0, 0.0, 16.441396751190723]], "positions": [[0.53411974, 0.3160522800000001, 0.99630263], [0.6839477199999999, 0.2180674599999999, 0.3296359633333332], [0.7819325400000001, 0.46588026000000005, 0.6629692966666667], [0.218067459999...
381.090633
2
1
0
0
null
null
null
null
null
-10.21025
603.2812
1.24322
null
92,738.24
mp-947
mp-947-2
Au2S
224
6
6
48
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.236496584549536, 0.0, 0.0], [0.0, 5.236496584549536, 0.0], [0.0, 0.0, 5.236496584549536]], "positions": [[0.25, 0.25, 0.75], [0.75, 0.25, 0.25], [0.25, 0.75, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Au", "Au", "Au", "Au", "S", "S"], "pbc": [true, true, true]}
143.589431
2
1
0
0
null
null
null
null
null
-18.33187
412.7838
0.74574
null
2,958.85
mp-953
mp-953
NbZn3
221
4
4
108
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[3.8755610399999996, 0.0, 0.0], [0.0, 3.8755610399999996, 0.0], [0.0, 0.0, 3.8755610399999996]], "positions": [[0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]], "symbols": ["Zn", "Zn", "Zn", "Nb"], "pbc": [true, true, true]}
58.210824
2
0
0
0
3ph
18x18x18
8.6046
0.0551
8.6597
0
254.8734
1.21296
1.33682
103,516.15
mp-953
mp-953-2
NbZn3
221
4
4
108
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 3, 0], [0, 0, 3]]
{"cell": [[3.8826950773996076, 0.0, 0.0], [0.0, 3.8826950773996076, 0.0], [0.0, 0.0, 3.8826950773996076]], "positions": [[0.4999999999999999, 0.0, 0.4999999999999999], [0.0, 0.4999999999999999, 0.4999999999999999], [0.4999999999999999, 0.4999999999999999, 0.0], [0.0, 0.0, 0.0]], "symbols": ["Zn", "Zn", "Zn", "Nb"], "pb...
58.532875
2
1
0
0
3ph
18x18x18
12.5551
0.0625
12.6176
0
252.0196
0.983651
3.2631
46,458.09
mp-963
mp-963
ZrO2
62
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[5.5570245, 0.0, 0.0], [0.0, 3.319597800000001, 0.0], [0.0, 0.0, 6.475995059999999]], "positions": [[0.2534210099999999, 0.25, 0.6113346699999997], [0.74657899, 0.7500000000000002, 0.3886653300000004], [0.75342101, 0.25, 0.8886653300000005], [0.2465789900000001, 0.7500000000000002, 0.11133466999999972], [0.47...
119.46324
2
0
0
0
3ph
12x21x11
6.441667
0.4259
6.867567
0
707.107
1.15327
0.631976
222,734.52
mp-971
mp-971
K2O
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.173676985, 3.173676985], [3.173676985, 0.0, 3.173676985], [3.173676985, 3.173676985, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75], [0.25, 0.25, 0.25]], "symbols": ["O", "K", "K"], "pbc": [true, true, true]}
63.931981
2
0
0
0
3ph
17x17x17
3.36
0.193233
3.553233
0
338.7526
0.609641
0.495142
130,881.2
mp-974
mp-974
Tm2S3
62
20
20
120
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[10.38559581, 0.0, 0.0], [0.0, 3.76365131, 0.0], [0.0, 0.0, 10.16723572]], "positions": [[0.8066616299999998, 0.25, 0.9982562299999999], [0.01139198, 0.75, 0.6870773499999999], [0.98860802, 0.25, 0.3129226500000001], [0.51139198, 0.75, 0.8129226500000001], [0.6933383700000002, 0.75, 0.49825622999999997], [0.1...
397.414483
2
0
0
0
3ph
6x19x7
4.139433
0.1345
4.273933
0
346.5421
0.929783
0.609861
32,003.58
mp-975
mp-975
SF6
12
21
42
84
[[0.5, 0.5, -7.241006824508012e-19], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 2]]
{"cell": [[7.150147174999999, -4.204357135000002, 0.0], [7.150147174999999, 4.204357135000002, 0.0], [-0.4887691000000002, 0.0, 4.89243549]], "positions": [[0.66825959, 0.6682595899999998, 0.5858523800000001], [0.33174040999999993, 0.33174041000000004, 0.41414761999999994], [0.0, 0.0, 0.0], [0.25573358500000054, 0.5224...
294.150563
2
0
0
0
null
null
null
null
null
-69.46077
931.0046
1.29297
null
28,937.98
mp-978
mp-978
Sr2Sn
1
12
12
144
[[1.0, -2.8531861615441546e-33, 5.4298083046475305e-33], [0.0, 1.0, 1.0175484947399186e-23], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.4020055099999995, 0.0, 0.0], [5e-16, 8.03821244, 0.0], [6e-16, -5.210000001e-06, 10.00159585]], "positions": [[0.2499999999999999, 0.4819903999999999, 0.8113216300000001], [0.7499999999999998, 0.5179981600000002, 0.18867624], [0.2499999999999999, 0.98199039, 0.68867837], [0.7499999999999998, 0.01799816, 0....
434.293975
2
0
0
0
3ph
13x8x7
1.0195
0.144233
1.163733
0
143.8969
3.38289
0.359134
299,934.27
mp-981
mp-981
SrF2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.88367175, 2.88367175], [2.88367175, 0.0, 2.88367175], [2.88367175, 2.88367175, 0.0]], "positions": [[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Sr"], "pbc": [true, true, true]}
47.958707
2
0
0
0
3ph
19x19x19
8.4292
0.214533
8.643733
0
382.0151
0.691055
0.650037
61,910.72
mp-984
mp-984-2
BN
194
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[2.506398842829489, 0.0, 0.0], [-1.2531994214147446, 2.1706050699062582, 0.0], [0.0, 0.0, 6.9475217014746145]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.2499999999999999], [0.6666666666666669, 0.3333333333333334, 0.75], [0.3333333333333333, 0.6666666666666666, 0.75], [0.6666666666666669, 0.333...
37.797311
2
1
0
0
3ph
30x30x10
95.761033
0.073367
95.8344
-5.707272
1,587.468
1.83569
0.55707
10,940
mp-988
mp-988
Si3N4
176
14
14
42
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 3]]
{"cell": [[7.626724670431827, 0.0, 0.0], [-3.8133623352159134, 6.604937312263462, 0.0], [0.0, 0.0, 2.91094858]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.25], [0.6666666666666667, 0.3333333333333334, 0.75], [0.3299720399999998, 0.029569139999999803, 0.25], [0.029569139999999775, 0.6995971, 0.75], [0.300...
146.636235
2
0
0
0
null
null
null
null
null
-138.0188
1,084.719
1.75324
null
1,335.78
mp-988
mp-988-2
Si3N4
176
14
14
42
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 3]]
{"cell": [[7.627818696377696, 0.0, 0.0], [-3.813909348188848, 6.6058847665249845, 0.0], [0.0, 0.0, 2.9113661449982424]], "positions": [[0.3333333333333334, 0.6666666666666669, 0.25], [0.6666666666666667, 0.3333333333333334, 0.7500000000000001], [0.3299720399999997, 0.029569139999999404, 0.25], [0.029569139999999373, 0....
146.699348
2
1
0
0
3ph
9x9x25
115.212967
0.246133
115.4591
-137.9526
1,084.161
1.75308
0.492593
71,325.42
mp-1022
mp-1022
K2S
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.6675460349999986, 3.6675460349999986], [3.6675460349999986, 0.0, 3.6675460349999986], [3.6675460349999986, 3.6675460349999986, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75], [0.25, 0.25, 0.25]], "symbols": ["S", "K", "K"], "pbc": [true, true, true]}
98.663545
2
0
0
0
3ph
15x15x15
3.6305
0.0685
3.699
0
232.1143
0.514733
0.129619
14,035.77
mp-1029
mp-1029
BaF2
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 3.08887972, 3.08887972], [3.08887972, 0.0, 3.08887972], [3.08887972, 3.08887972, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Ba"], "pbc": [true, true, true]}
58.943102
2
0
0
0
3ph
18x18x18
6.4587
0.060967
6.519667
0
336.5058
0.666159
0.174685
272,534.27
mp-1039
mp-1039
MgTe
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[4.565063977150215, 0.0, 0.0], [-2.2825319885751076, 3.9534613741133104, 0.0], [0.0, 0.0, 7.40762771]], "positions": [[0.3333333333333335, 0.6666666666666671, 0.0035544200000002], [0.6666666666666669, 0.33333333333333354, 0.5035544200000002], [0.3333333333333335, 0.6666666666666671, 0.6264455800000005], [0.66...
133.691414
2
0
0
0
3ph
16x16x10
9.347833
0.150067
9.4979
0
283.4015
1.48871
0.361511
4,048.68
mp-1045
mp-1045
Nd2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.526115980000001, 5.526115980000001, 5.526115980000001], [5.526115980000001, -5.526115980000001, 5.526115980000001], [5.526115980000001, 5.526115980000001, -5.526115980000001]], "positions": [[0.7409761699999998, 0.2292552599999997, 0.2689325699999998], [0.7590238300000004, 0.02795640000000029, 0.488279090...
675.025187
2
0
0
0
3ph
8x8x8
6.9709
0.416
7.3869
0
568.0947
0.803287
0.826404
37,905.37
mp-1047
mp-1047
Ca3N2
167
10
30
120
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[3.060665151135485, 1.7670758489073788, 5.4852398933333335], [-3.060665151135485, 1.7670758489073788, 5.4852398933333335], [-1e-16, -3.5341516978147576, 5.4852398933333335]], "positions": [[0.8534069766666665, 0.8534069766666665, 0.8534069766666665], [0.6465930233333332, 0.6465930233333332, 0.6465930233333332...
177.999133
2
0
0
0
3ph
12x12x12
6.020333
0.306967
6.3273
0
498.8369
0.917682
0.582748
57,456.65
mp-1056
mp-1056
Tb2O3
206
40
80
80
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[-5.30569815, 5.30569815, 5.30569815], [5.30569815, -5.30569815, 5.30569815], [5.30569815, 5.30569815, -5.30569815]], "positions": [[0.7298254199999995, 0.26012831999999975, 0.77159606], [0.9885322600000002, 0.9582293599999998, 0.7284039400000002], [0.5114677400000005, 0.23987168000000028, 0.9696971], [0.5417...
597.430798
2
0
0
0
3ph
8x8x8
7.6054
0.4409
8.0463
0
603.1431
0.824864
0.765037
117,537.27
mp-1070
mp-1070-2
CdSe
186
4
4
128
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 2]]
{"cell": [[4.302644927518374, 0.0, 0.0], [-2.151322463759187, 3.7261998106951664, 0.0], [0.0, 0.0, 7.01530477]], "positions": [[0.6666666666666665, 0.33333333333333304, 0.8758156500000002], [0.33333333333333304, 0.6666666666666662, 0.3758156500000003], [0.6666666666666665, 0.33333333333333304, 0.50004435], [0.333333333...
112.472977
2
0
0
0
null
null
null
null
null
-0.334775
199.9721
1.71837
null
6,179.89
mp-1074
mp-1074
RbSi
218
64
64
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[12.926528408779566, 0.0, 0.0], [0.0, 12.926528408779566, 0.0], [0.0, 0.0, 12.926528408779566]], "positions": [[0.5614341000000003, 0.9285291400000001, 0.8155450300000002], [0.5614341000000003, 0.0714708599999998, 0.1844549699999998], [0.9285291400000001, 0.8155450300000002, 0.5614341000000003], [0.0714708599...
2,159.960032
2
1
0
0
3ph
5x5x5
0.3441
0.0799
0.424
0
476.8139
1.13102
0.293115
27,042.94
mp-1074
mp-1074-2
RbSi
218
64
64
64
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[12.918739350000001, 0.0, 0.0], [0.0, 12.918739350000001, 0.0], [0.0, 0.0, 12.918739350000001]], "positions": [[0.56142354, 0.92852842, 0.81554082], [0.56142354, 0.0714715800000001, 0.18445917999999992], [0.92852842, 0.81554082, 0.56142354], [0.0714715800000001, 0.81554082, 0.43857645999999995], [0.81554082, ...
2,156.057842
2
0
0
0
3ph
5x5x5
0.3316
0.1182
0.4498
0
478.6249
1.18539
0.337725
58,078.76
mp-1087
mp-1087
SrS
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.9897192, 2.9897192], [2.9897192, 0.0, 2.9897192], [2.9897192, 2.9897192, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["S", "Sr"], "pbc": [true, true, true]}
53.446737
2
0
0
0
3ph
19x19x19
11.5963
0.0165
11.6128
0
283.0792
1.05488
0.27154
35,046.83
mp-1105
mp-1105
BaO2
139
3
6
108
[[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]
[[3, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[-1.90270823, 1.90270823, 3.4081423200000005], [1.90270823, -1.90270823, 3.4081423200000005], [1.90270823, 1.90270823, -3.4081423200000005]], "positions": [[0.39132083000000006, 0.39132083000000006, 0.0], [0.6086791699999999, 0.6086791699999996, 4.5821104328248e-18], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "B...
49.353972
2
0
0
0
3ph
19x19x19
223,239.515967
0.1614
223,239.677367
0
924.5463
2.36385
0.601823
12,585.71
mp-1106
mp-1106
Sr2Si
26
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[5.09671941, 0.0, 0.0], [0.0, 9.475946190000002, 0.0], [0.0, 0.0, 7.972318240000005]], "positions": [[0.5, 0.5744553299999998, 0.018388470000001], [0.0, 0.92554467, 0.9816115299999993], [0.5, 0.4255446700000002, 0.518388470000001], [0.0, 0.0744553300000001, 0.4816115299999996], [0.0, 0.67166436, 0.34812976000...
385.032986
2
0
0
0
3ph
14x7x9
1.404767
0.104433
1.5092
0
243.3931
0.923153
0.403881
42,054.07
mp-1115
mp-1115
PtSe2
164
3
3
144
[[1.0, -1.8485266233569107e-19, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[4, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.7532281967956447, 0.0, 0.0], [-1.8766140983978223, 3.2503909646250886, 0.0], [0.0, 0.0, 4.921782909999999]], "positions": [[0.0, 0.0, 0.0], [0.6666666666666666, 0.3333333333333333, 0.7416442099999999], [0.3333333333333334, 0.6666666666666667, 0.2583557900000001]], "symbols": ["Pt", "Se", "Se"], "pbc": [tru...
60.043089
2
0
0
0
3ph
20x20x15
32.140867
0.025633
32.1665
0
231.4494
1.00968
0.79571
14,786.6
mp-1125
mp-1125
Li2S
62
12
12
144
[[1.0, 0.0, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[6.22534653, 0.0, 0.0], [0.0, 3.765589389999998, 0.0], [0.0, 0.0, 7.172958109999996]], "positions": [[0.3578896999999998, 0.2500000000000001, 0.5707518400000001], [0.6421103000000001, 0.75, 0.42924816000000027], [0.8578896999999999, 0.2500000000000001, 0.9292481600000005], [0.1421103000000001, 0.75, 0.0707518...
168.149193
2
0
0
0
3ph
11x19x10
2.119333
0.3465
2.465833
0
500.2379
1.09945
0.362984
36,951.76
mp-1136
mp-1136
Na3As
63
8
16
128
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[2.527516955068584, -4.367020355048064, 0.0], [2.527516955068584, 4.367020355048064, 0.0], [0.0, 0.0, 8.97849998369814]], "positions": [[0.3333549100000003, 0.6666450899999997, 0.4197783000000004], [0.6666450899999997, 0.3333549100000002, 0.9197783000000005], [0.00030058999999996107, 0.99969941, 0.75], [0.999...
198.204302
2
1
0
0
null
null
null
null
null
-32.00815
229.6296
0.887649
null
36,833.78
mp-1136
mp-1136-2
Na3As
63
8
16
128
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[2.523369135, -4.35985379, 0.0], [2.523369135, 4.35985379, 0.0], [0.0, 0.0, 8.963765680000003]], "positions": [[0.33335490999999995, 0.66664509, 0.4197783000000006], [0.6666450899999999, 0.33335491000000017, 0.9197783000000005], [0.0003005899999999099, 0.9996994100000001, 0.75], [0.9996994100000002, 0.0003005...
197.230104
2
0
0
0
null
null
null
null
null
-31.89919
230.8538
0.914084
null
13,507.44
mp-1138
mp-1138
LiF
225
2
8
64
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 1.997657545, 1.997657545], [1.997657545, 0.0, 1.997657545], [1.997657545, 1.997657545, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Li", "F"], "pbc": [true, true, true]}
15.943847
2
0
0
0
3ph
28x28x28
16.3147
0.226
16.5407
0
648.6889
1.18959
0.424168
28,853.61
mp-1143
mp-1143
Al2O3
167
10
30
120
[[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]]
[[2, 0, 0], [0, 2, 0], [0, 0, 1]]
{"cell": [[2.387314154355868, 1.3783164696575643, 4.33778543], [-2.3873141543558685, 1.3783164696575643, 4.33778543], [1e-16, -2.7566329393151285, 4.33778543]], "positions": [[0.7500000000000002, 0.44419889000000007, 0.055801109999999966], [0.94419889, 0.24999999999999967, 0.5558011100000001], [0.05580110999999977, 0.7...
85.640232
2
0
0
0
3ph
16x16x16
27.1591
0.467433
27.626533
0
878.0191
1.1712
0.507684
22,749.2
mp-1146
mp-1146
ThS2
62
12
12
144
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[2, 0, 0], [0, 3, 0], [0, 0, 2]]
{"cell": [[7.195982279999999, 0.0, 0.0], [0.0, 4.223619799999999, 0.0], [0.0, 0.0, 8.55861607]], "positions": [[0.6394685800000005, 0.75, 0.5690006000000004], [0.3605314199999995, 0.25, 0.4309993999999996], [0.1394685800000004, 0.75, 0.9309993999999995], [0.8605314199999995, 0.25, 0.0690006000000003], [0.53002693000000...
260.122816
2
0
0
0
3ph
9x17x8
3.6176
0.096067
3.713667
0
346.8912
1.08096
0.818742
32,369.91
mp-1153
mp-1153
Li2S
225
3
12
96
[[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[0.0, 2.8260711750000005, 2.8260711750000005], [2.8260711750000005, 0.0, 2.8260711750000005], [2.8260711750000005, 2.8260711750000005, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["Li", "Li", "S"], "pbc": [true, true, true]}
45.141843
2
0
0
0
3ph
20x20x20
13.520633
0.096933
13.617567
0
508.3026
0.532247
0.167236
40,602.7
mp-1154
mp-1154
Ho4C7
14
44
44
132
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
[[3, 0, 0], [0, 1, 0], [0, 0, 1]]
{"cell": [[3.6384040299318947, 0.0, 0.0], [0.0, 12.355824800000008, 0.0], [-2.0951977502612955, 0.0, 13.459257889971814]], "positions": [[0.20388237999999984, 0.3825244000000003, 0.44996408000000004], [0.7961176200000009, 0.8825244000000003, 0.05003592], [0.7961176200000005, 0.6174755999999997, 0.55003592], [0.20388237...
605.067436
2
0
0
0
3ph
19x5x5
5.1128
0.219733
5.332533
0
1,781.003
2.034
0.775091
320,905.18
mp-1167
mp-1167
CF4
15
10
20
80
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.350400872725114, -2.211808499836964, 0.0], [4.350400872725114, 2.211808499836964, 0.0], [-4.285551924251254, 0.0, 7.4688121235987355]], "positions": [[0.8193173000000001, 0.18068270000000014, 0.75], [0.18068270000000008, 0.8193172999999999, 0.25], [0.7420632799999999, 0.4526122799999994, 0.7049411899999991...
143.733609
2
1
0
0
null
null
null
null
null
-75.76309
1,265.72
1.94071
null
null
mp-1167
mp-1167-2
CF4
15
10
20
80
[[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]]
[[1, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[4.344158565, -2.2082173749999985, 0.0], [4.344158565, 2.2082173749999985, 0.0], [-4.274294079999998, 0.0, 7.45561154]], "positions": [[0.8191777300000003, 0.18082226999999942, 0.24999999999999986], [0.1808222699999994, 0.8191777300000006, 0.75], [0.7418927800000008, 0.4527304800000003, 0.2048953099999997], [...
143.041073
2
0
0
0
null
null
null
null
null
-76.59294
1,273.747
1.94213
null
null
mp-1170
mp-1170-2
SnS2
164
3
3
144
[[1.0, -3.7357802324857625e-17, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 0.9999999999999999]]
[[4, 0, 0], [0, 4, 0], [0, 0, 3]]
{"cell": [[3.65716178480393, 0.0, 0.0], [-1.828580892401965, 3.1671950113898415, 0.0], [0.0, 0.0, 6.011052673070136]], "positions": [[0.0, 0.0, 0.0], [0.3333333333333333, 0.6666666666666667, 0.2455654799999999], [0.6666666666666667, 0.3333333333333334, 0.7544345200000003]], "symbols": ["Sn", "S", "S"], "pbc": [true, tr...
69.62569
2
1
0
0
null
null
null
null
null
-1.663847
355.5996
0.912221
null
55,708.85
mp-1175
mp-1175
SrS3
41
8
16
128
[[1.0, 0.0, 0.0], [0.0, 0.5, -0.5], [0.0, 0.5, 0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.753047017584158, 0.0, 0.0], [0.0, 4.034275017759281, 3.530320044591814], [0.0, -4.034275017759281, 3.530320044591814]], "positions": [[0.0, 0.4630509700000003, 0.4630509700000003], [0.5, 0.9630509700000002, 0.9630509700000004], [0.1402079899999999, 0.47297280999999897, 0.8093710700000001], [0.85979201, 0.8...
192.357599
2
1
0
0
null
null
null
null
null
-19.51623
469.8061
1.24512
null
null
mp-1175
mp-1175-2
SrS3
41
8
16
128
[[1.0, 0.0, 0.0], [0.0, 0.5, -0.5], [0.0, 0.5, 0.5]]
[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
{"cell": [[6.7478003, 0.0, 0.0], [0.0, 4.031140625, 3.527577195000002], [0.0, -4.031140625, 3.527577195000002]], "positions": [[0.0, 0.5369490299999997, 0.5369490299999997], [0.5, 0.0369490299999997, 0.0369490299999997], [0.1402079900000003, 0.5270271900000005, 0.1906289299999995], [0.8597920099999997, 0.19062892999999...
191.909596
2
0
0
0
null
null
null
null
null
-20.50551
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