mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
int32 1
10
| fractional_coords
listlengths 1
200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
24
| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
⌀ | band_gap
float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
⌀ | is_metal
bool 2
classes | source_tags
listlengths 1
5
⌀ | source
stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-974341
|
[
"Ru",
"Rh"
] |
[
44,
44,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16759677231311798,
0.33519354462623596,
0.25
],
[
0.6648064851760864,
0.8324032425880432,
0.25
],
[
0.16759677231311798,
0.8324032425880432,
0.25
],
[
0.8324032425880432,
0.6648064851760864,
0.75
],
[
0.33519354462623596,
0.16759677231311798,
0.75
],
[
0.8324032425880432,
0.16759677231311798,
0.75
]
] |
{
"a": 5.418450355529785,
"b": 5.418450355529785,
"c": 4.324122905731201,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RuRh3
|
hard_negative
| false
| null | 0
| 0.045454
| 0.045084
| true
|
[
"metallic"
] | null |
mp-974365
|
[
"Ru",
"Au"
] |
[
44,
44,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33806800842285156,
0.16903400421142578,
0.75
],
[
0.8309659957885742,
0.16903400421142578,
0.75
],
[
0.8309659957885742,
0.6619319915771484,
0.75
],
[
0.6619319915771484,
0.8309659957885742,
0.25
],
[
0.16903400421142578,
0.8309659957885742,
0.25
],
[
0.16903400421142578,
0.33806800842285156,
0.25
]
] |
{
"a": 5.844560146331787,
"b": 5.844560146331787,
"c": 4.7047858238220215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RuAu3
|
hard_negative
| false
| null | 0
| 0.390215
| 0.390215
| true
|
[
"metallic"
] | null |
mp-974372
|
[
"Se",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
34,
34
] | 8
| 2
|
[
[
0.32928699254989624,
0.16464349627494812,
0.75
],
[
0.8353564739227295,
0.16464349627494812,
0.75
],
[
0.8353564739227295,
0.6707130074501038,
0.75
],
[
0.6707130074501038,
0.8353564739227295,
0.25
],
[
0.16464349627494812,
0.8353564739227295,
0.25
],
[
0.16464349627494812,
0.32928699254989624,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.600284576416016,
"b": 5.600284576416016,
"c": 4.448812007904053,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rh3Se
|
hard_negative
| false
| null | 0
| 0.34584
| 0.132444
| true
|
[
"metallic"
] | null |
mp-974408
|
[
"W",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
74,
74
] | 8
| 2
|
[
[
0.3325819969177246,
0.1662909984588623,
0.75
],
[
0.8337090015411377,
0.1662909984588623,
0.75
],
[
0.8337090015411377,
0.6674180030822754,
0.75
],
[
0.6674180030822754,
0.8337090015411377,
0.25
],
[
0.1662909984588623,
0.8337090015411377,
0.25
],
[
0.1662909984588623,
0.3325819969177246,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.592164039611816,
"b": 5.592164039611816,
"c": 4.551901817321777,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3W
|
hard_negative
| false
| null | 0
| 0.130424
| 0.130424
| true
|
[
"metallic"
] | null |
mp-974411
|
[
"Tc",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
43,
43
] | 8
| 2
|
[
[
0.16651956737041473,
0.33303913474082947,
0.25
],
[
0.6669608950614929,
0.8334804177284241,
0.25
],
[
0.16651956737041473,
0.8334804177284241,
0.25
],
[
0.8334804177284241,
0.6669608950614929,
0.75
],
[
0.33303913474082947,
0.16651956737041473,
0.75
],
[
0.8334804177284241,
0.16651956737041473,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.513974666595459,
"b": 5.513974666595459,
"c": 4.458770751953125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Tc
|
hard_negative
| false
| null | 0
| 0.005151
| 0.001661
| true
|
[
"metallic"
] | null |
mp-974425
|
[
"Si",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
14,
14
] | 8
| 2
|
[
[
0.34057700634002686,
0.17028850317001343,
0.75
],
[
0.8297114968299866,
0.17028850317001343,
0.75
],
[
0.8297114968299866,
0.6594229936599731,
0.75
],
[
0.6594229936599731,
0.8297114968299866,
0.25
],
[
0.17028850317001343,
0.8297114968299866,
0.25
],
[
0.17028850317001343,
0.34057700634002686,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.492288112640381,
"b": 5.492288112640381,
"c": 4.426651954650879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Si
|
hard_negative
| false
| null | 0
| 0.31276
| 0.164874
| true
|
[
"metallic"
] | null |
mp-974426
|
[
"Sn",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
50,
50
] | 8
| 2
|
[
[
0.3287299871444702,
0.1643649935722351,
0.75
],
[
0.8356350064277649,
0.1643649935722351,
0.75
],
[
0.8356350064277649,
0.6712700128555298,
0.75
],
[
0.6712700128555298,
0.8356350064277649,
0.25
],
[
0.1643649935722351,
0.8356350064277649,
0.25
],
[
0.1643649935722351,
0.3287299871444702,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.727320194244385,
"b": 5.727320194244385,
"c": 4.5813307762146,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Sn
|
hard_negative
| false
| null | 0
| 0.548744
| 0.548744
| true
|
[
"metallic"
] | null |
mp-974437
|
[
"C",
"Re"
] |
[
75,
75,
75,
75,
6,
6
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6083498001098633
],
[
0.6666666865348816,
0.3333333432674408,
0.10834980756044388
],
[
0.6666666865348816,
0.3333333432674408,
0.3916501998901367
],
[
0.3333333432674408,
0.6666666865348816,
0.8916501998901367
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 2.855774164199829,
"b": 2.855774164199829,
"c": 9.862859725952148,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re2C
|
hard_negative
| false
| null | 0
| 0
| -0.053345
| true
|
[
"metallic"
] | null |
mp-974464
|
[
"H",
"Re"
] |
[
75,
75,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33173200488090515,
0.16586600244045258,
0.75
],
[
0.8341339826583862,
0.16586600244045258,
0.75
],
[
0.8341339826583862,
0.6682680249214172,
0.75
],
[
0.6682680249214172,
0.8341339826583862,
0.25
],
[
0.16586600244045258,
0.8341339826583862,
0.25
],
[
0.16586600244045258,
0.33173200488090515,
0.25
]
] |
{
"a": 4.402214050292969,
"b": 4.402214050292969,
"c": 2.9008450508117676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReH3
|
hard_negative
| false
| null | 0
| 0.373819
| 0.373819
| true
|
[
"metallic"
] | null |
mp-974492
|
[
"Tc",
"Re"
] |
[
75,
75,
43,
43,
43,
43,
43,
43
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3338352143764496,
0.1669176071882248,
0.75
],
[
0.833082377910614,
0.1669176071882248,
0.75
],
[
0.833082377910614,
0.6661648154258728,
0.75
],
[
0.6661648154258728,
0.833082377910614,
0.25
],
[
0.1669176071882248,
0.833082377910614,
0.25
],
[
0.1669176071882248,
0.3338352143764496,
0.25
]
] |
{
"a": 5.491778373718262,
"b": 5.491778373718262,
"c": 4.4055280685424805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReTc3
|
hard_negative
| false
| null | 0
| 0.002501
| -0.001584
| true
|
[
"metallic"
] | null |
mp-974525
|
[
"Ag",
"Re"
] |
[
75,
75,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33873099088668823,
0.16936549544334412,
0.75
],
[
0.8306344747543335,
0.16936549544334412,
0.75
],
[
0.8306344747543335,
0.6612690091133118,
0.75
],
[
0.6612690091133118,
0.8306344747543335,
0.25
],
[
0.16936549544334412,
0.8306344747543335,
0.25
],
[
0.16936549544334412,
0.33873099088668823,
0.25
]
] |
{
"a": 5.83378791809082,
"b": 5.83378791809082,
"c": 4.605892181396484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReAg3
|
hard_negative
| false
| null | 0
| 0.894432
| 0.894432
| true
|
[
"metallic"
] | null |
mp-974568
|
[
"Re",
"Bi"
] |
[
75,
75,
75,
75,
75,
75,
83,
83
] | 8
| 2
|
[
[
0.27262601256370544,
0.13631300628185272,
0.75
],
[
0.8636869788169861,
0.13631300628185272,
0.75
],
[
0.8636869788169861,
0.7273740172386169,
0.75
],
[
0.7273740172386169,
0.8636869788169861,
0.25
],
[
0.13631300628185272,
0.8636869788169861,
0.25
],
[
0.13631300628185272,
0.27262601256370544,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.4985198974609375,
"b": 6.4985198974609375,
"c": 4.29990291595459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Bi
|
hard_negative
| false
| null | 0
| 0.98907
| 0.98907
| true
|
[
"metallic"
] | null |
mp-974571
|
[
"Be",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
4,
4
] | 8
| 2
|
[
[
0.34434399008750916,
0.17217199504375458,
0.75
],
[
0.8278279900550842,
0.17217199504375458,
0.75
],
[
0.8278279900550842,
0.6556559801101685,
0.75
],
[
0.6556559801101685,
0.8278279900550842,
0.25
],
[
0.17217199504375458,
0.8278279900550842,
0.25
],
[
0.17217199504375458,
0.34434399008750916,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.790770053863525,
"b": 4.790770053863525,
"c": 4.0333571434021,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Be
|
hard_negative
| false
| null | 0
| 0.086509
| -0.007354
| true
|
[
"metallic"
] | null |
mp-974572
|
[
"Si",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
14,
14
] | 8
| 2
|
[
[
0.372079998254776,
0.186039999127388,
0.75
],
[
0.8139600157737732,
0.186039999127388,
0.75
],
[
0.8139600157737732,
0.6279199719429016,
0.75
],
[
0.6279199719429016,
0.8139600157737732,
0.25
],
[
0.186039999127388,
0.8139600157737732,
0.25
],
[
0.186039999127388,
0.372079998254776,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.566763877868652,
"b": 8.566763877868652,
"c": 6.195413112640381,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Si
|
hard_negative
| false
| null | 0
| 0.401846
| 0.39904
| true
|
[
"metallic"
] | null |
mp-974589
|
[
"Mo",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
42,
42
] | 8
| 2
|
[
[
0.16603100299835205,
0.3320620059967041,
0.25
],
[
0.16603100299835205,
0.833968997001648,
0.25
],
[
0.6679379940032959,
0.833968997001648,
0.25
],
[
0.833968997001648,
0.6679379940032959,
0.75
],
[
0.833968997001648,
0.16603100299835205,
0.75
],
[
0.3320620059967041,
0.16603100299835205,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.589982032775879,
"b": 5.589982032775879,
"c": 4.54956579208374,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Mo
|
hard_negative
| false
| null | 0
| 0.133385
| 0.10702
| true
|
[
"metallic"
] | null |
mp-974625
|
[
"Ru",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
44,
44
] | 8
| 2
|
[
[
0.16442637145519257,
0.32885274291038513,
0.25
],
[
0.6711472868919373,
0.8355736136436462,
0.25
],
[
0.16442637145519257,
0.8355736136436462,
0.25
],
[
0.8355736136436462,
0.6711472868919373,
0.75
],
[
0.32885274291038513,
0.16442637145519257,
0.75
],
[
0.8355736136436462,
0.16442637145519257,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.518168926239014,
"b": 5.518168926239014,
"c": 4.396564483642578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Ru
|
hard_negative
| false
| null | 0
| 0.005148
| -0.050969
| true
|
[
"metallic"
] | null |
mp-974635
|
[
"Ca",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
20,
20
] | 8
| 2
|
[
[
0.34369298815727234,
0.17184649407863617,
0.75
],
[
0.8281534910202026,
0.17184649407863617,
0.75
],
[
0.8281534910202026,
0.6563069820404053,
0.75
],
[
0.6563069820404053,
0.8281534910202026,
0.25
],
[
0.17184649407863617,
0.8281534910202026,
0.25
],
[
0.17184649407863617,
0.34369298815727234,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.449438095092773,
"b": 9.449438095092773,
"c": 7.672289848327637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Ca
|
hard_negative
| false
| null | 0
| 0.186612
| 0.186612
| true
|
[
"metallic"
] | null |
mp-974658
|
[
"Rb",
"Ac"
] |
[
37,
37,
37,
37,
37,
37,
89,
89
] | 8
| 2
|
[
[
0.34097298979759216,
0.17048649489879608,
0.75
],
[
0.8295134902000427,
0.17048649489879608,
0.75
],
[
0.8295134902000427,
0.6590269804000854,
0.75
],
[
0.6590269804000854,
0.8295134902000427,
0.25
],
[
0.17048649489879608,
0.8295134902000427,
0.25
],
[
0.17048649489879608,
0.34097298979759216,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.307665824890137,
"b": 9.307665824890137,
"c": 7.71943998336792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Ac
|
hard_negative
| false
| null | 0
| 0.477595
| 0.477595
| true
|
[
"metallic"
] | null |
mp-974662
|
[
"Rb",
"Pr"
] |
[
37,
37,
37,
37,
37,
37,
59,
59
] | 8
| 2
|
[
[
0.3451479971408844,
0.1725739985704422,
0.75
],
[
0.827426016330719,
0.1725739985704422,
0.75
],
[
0.827426016330719,
0.6548519730567932,
0.75
],
[
0.6548519730567932,
0.827426016330719,
0.25
],
[
0.1725739985704422,
0.827426016330719,
0.25
],
[
0.1725739985704422,
0.3451479971408844,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.159564018249512,
"b": 9.159564018249512,
"c": 7.566370964050293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Pr
|
hard_negative
| false
| null | 0
| 0.583858
| 0.583858
| true
|
[
"metallic"
] | null |
mp-974672
|
[
"Rb",
"Er"
] |
[
37,
37,
37,
37,
37,
37,
68,
68
] | 8
| 2
|
[
[
0.3473860025405884,
0.1736930012702942,
0.75
],
[
0.8263069987297058,
0.1736930012702942,
0.75
],
[
0.8263069987297058,
0.6526139974594116,
0.75
],
[
0.6526139974594116,
0.8263069987297058,
0.25
],
[
0.1736930012702942,
0.8263069987297058,
0.25
],
[
0.1736930012702942,
0.3473860025405884,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.095269203186035,
"b": 9.095269203186035,
"c": 7.39932918548584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Er
|
hard_negative
| false
| null | 0
| 0.631119
| 0.631119
| true
|
[
"metallic"
] | null |
mp-974747
|
[
"Mn",
"Cu"
] |
[
25,
25,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6681470274925232,
0.8340734839439392,
0.25
],
[
0.1659265011548996,
0.3318530023097992,
0.25
],
[
0.3318530023097992,
0.1659265011548996,
0.75
],
[
0.8340734839439392,
0.1659265011548996,
0.75
],
[
0.8340734839439392,
0.6681470274925232,
0.75
],
[
0.1659265011548996,
0.8340734839439392,
0.25
]
] |
{
"a": 5.195950031280518,
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"c": 4.239960193634033,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnCu3
|
hard_negative
| false
| null | 0
| 0.092749
| 0.092749
| true
|
[
"metallic"
] | null |
mp-974906
|
[
"Mn",
"Sn"
] |
[
25,
25,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1709659993648529,
0.3419319987297058,
0.25
],
[
0.1709659993648529,
0.8290339708328247,
0.25
],
[
0.6580680012702942,
0.8290339708328247,
0.25
],
[
0.8290339708328247,
0.6580680012702942,
0.75
],
[
0.8290339708328247,
0.1709659993648529,
0.75
],
[
0.3419319987297058,
0.1709659993648529,
0.75
]
] |
{
"a": 6.439264297485352,
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"c": 5.464165210723877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnSn3
|
hard_negative
| false
| null | 0
| 0.279429
| 0.279429
| true
|
[
"metallic"
] | null |
mp-975059
|
[
"Mn",
"Tl"
] |
[
25,
25,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3417690098285675,
0.17088450491428375,
0.75
],
[
0.8291155099868774,
0.17088450491428375,
0.75
],
[
0.8291155099868774,
0.6582310199737549,
0.75
],
[
0.6582310199737549,
0.8291155099868774,
0.25
],
[
0.17088450491428375,
0.8291155099868774,
0.25
],
[
0.17088450491428375,
0.3417690098285675,
0.25
]
] |
{
"a": 6.70303201675415,
"b": 6.70303201675415,
"c": 5.458475112915039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnTl3
|
hard_negative
| false
| null | 0
| 0.390205
| 0.390205
| true
|
[
"metallic"
] | null |
mp-975079
|
[
"Mn",
"Zn"
] |
[
25,
25,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16839200258255005,
0.3367840051651001,
0.25
],
[
0.16839200258255005,
0.83160799741745,
0.25
],
[
0.6632159948348999,
0.83160799741745,
0.25
],
[
0.83160799741745,
0.6632159948348999,
0.75
],
[
0.83160799741745,
0.16839200258255005,
0.75
],
[
0.3367840051651001,
0.16839200258255005,
0.75
]
] |
{
"a": 5.472635746002197,
"b": 5.472635746002197,
"c": 4.350606918334961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnZn3
|
hard_negative
| false
| null | 0
| 0.013461
| -0.103755
| true
|
[
"metallic"
] | null |
mp-975109
|
[
"Na",
"Rb"
] |
[
37,
37,
11,
11,
11,
11,
11,
11
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14303088188171387,
0.28606176376342773,
0.25
],
[
0.7139382362365723,
0.8569691181182861,
0.25
],
[
0.14303088188171387,
0.8569691181182861,
0.25
],
[
0.8569691181182861,
0.7139382362365723,
0.75
],
[
0.28606176376342773,
0.14303088188171387,
0.75
],
[
0.8569691181182861,
0.14303088188171387,
0.75
]
] |
{
"a": 8.632169723510742,
"b": 8.632169723510742,
"c": 6.36998176574707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbNa3
|
hard_negative
| false
| null | 0
| 0.066311
| 0.066311
| true
|
[
"metallic"
] | null |
mp-975110
|
[
"Mg",
"Rb"
] |
[
37,
37,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2412293702363968,
0.1206146851181984,
0.75
],
[
0.8793852925300598,
0.1206146851181984,
0.75
],
[
0.8793852925300598,
0.7587706446647644,
0.75
],
[
0.1206146851181984,
0.2412293702363968,
0.25
],
[
0.1206146851181984,
0.8793852925300598,
0.25
],
[
0.7587706446647644,
0.8793852925300598,
0.25
]
] |
{
"a": 8.563787460327148,
"b": 8.563787460327148,
"c": 5.01369047164917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbMg3
|
hard_negative
| false
| null | 0
| 0.282661
| 0.282661
| true
|
[
"metallic"
] | null |
mp-975170
|
[
"Rb",
"Hg"
] |
[
37,
37,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14639002084732056,
0.2927800416946411,
0.25
],
[
0.7072199583053589,
0.8536099791526794,
0.25
],
[
0.14639002084732056,
0.8536099791526794,
0.25
],
[
0.8536099791526794,
0.7072199583053589,
0.75
],
[
0.2927800416946411,
0.14639002084732056,
0.75
],
[
0.8536099791526794,
0.14639002084732056,
0.75
]
] |
{
"a": 7.428781509399414,
"b": 7.428781509399414,
"c": 5.523919582366943,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbHg3
|
hard_negative
| false
| null | 0
| 0.015552
| -0.21249
| true
|
[
"metallic"
] | null |
mp-975195
|
[
"Rb",
"Ac"
] |
[
37,
37,
89,
89,
89,
89,
89,
89
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3185980021953583,
0.15929900109767914,
0.75
],
[
0.8407009840011597,
0.15929900109767914,
0.75
],
[
0.8407009840011597,
0.6814020276069641,
0.75
],
[
0.6814020276069641,
0.8407009840011597,
0.25
],
[
0.15929900109767914,
0.8407009840011597,
0.25
],
[
0.15929900109767914,
0.3185980021953583,
0.25
]
] |
{
"a": 8.39693546295166,
"b": 8.39693546295166,
"c": 6.583991050720215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbAc3
|
hard_negative
| false
| null | 0
| 0.394631
| 0.394631
| true
|
[
"metallic"
] | null |
mp-975321
|
[
"Li",
"Si"
] |
[
3,
3,
14,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15748299658298492,
0.31496599316596985,
0.25
],
[
0.15748299658298492,
0.8425170183181763,
0.25
],
[
0.6850339770317078,
0.8425170183181763,
0.25
],
[
0.8425170183181763,
0.6850339770317078,
0.75
],
[
0.8425170183181763,
0.15748299658298492,
0.75
],
[
0.31496599316596985,
0.15748299658298492,
0.75
]
] |
{
"a": 5.412995338439941,
"b": 5.412995338439941,
"c": 4.610597133636475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiSi3
|
hard_negative
| true
| 2
| 0
| 0.310584
| 0.223425
| true
|
[
"li",
"metallic"
] | null |
mp-975341
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
12,
12
] | 8
| 2
|
[
[
0.177463561296463,
0.354927122592926,
0.25
],
[
0.177463561296463,
0.8225364685058594,
0.25
],
[
0.645072877407074,
0.8225364685058594,
0.25
],
[
0.354927122592926,
0.177463561296463,
0.75
],
[
0.8225364685058594,
0.177463561296463,
0.75
],
[
0.8225364685058594,
0.645072877407074,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.35501766204834,
"b": 7.35501766204834,
"c": 5.737870216369629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Mg
|
hard_negative
| false
| null | 0
| 0.053289
| 0.002887
| true
|
[
"metallic"
] | null |
mp-975586
|
[
"Y",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
39,
39
] | 8
| 2
|
[
[
0.16755761206150055,
0.3351152241230011,
0.25
],
[
0.6648848056793213,
0.8324424028396606,
0.25
],
[
0.16755761206150055,
0.8324424028396606,
0.25
],
[
0.8324424028396606,
0.6648848056793213,
0.75
],
[
0.3351152241230011,
0.16755761206150055,
0.75
],
[
0.8324424028396606,
0.16755761206150055,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.524166107177734,
"b": 7.524166107177734,
"c": 5.8993730545043945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Y
|
hard_negative
| false
| null | 0
| 0.046958
| 0.046958
| true
|
[
"metallic"
] | null |
mp-975592
|
[
"I",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
53,
53
] | 8
| 2
|
[
[
0.16684900224208832,
0.33369800448417664,
0.25
],
[
0.16684900224208832,
0.8331509828567505,
0.25
],
[
0.6663020253181458,
0.8331509828567505,
0.25
],
[
0.8331509828567505,
0.6663020253181458,
0.75
],
[
0.8331509828567505,
0.16684900224208832,
0.75
],
[
0.33369800448417664,
0.16684900224208832,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.148008346557617,
"b": 7.148008346557617,
"c": 5.865302085876465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3I
|
hard_negative
| false
| null | 0
| 0.344264
| -0.243663
| true
|
[
"halide",
"metallic"
] | null |
mp-975599
|
[
"Pr",
"Er"
] |
[
59,
59,
59,
59,
59,
59,
68,
68
] | 8
| 2
|
[
[
0.16875560581684113,
0.33751121163368225,
0.25
],
[
0.6624888181686401,
0.8312444090843201,
0.25
],
[
0.16875560581684113,
0.8312444090843201,
0.25
],
[
0.8312444090843201,
0.6624888181686401,
0.75
],
[
0.33751121163368225,
0.16875560581684113,
0.75
],
[
0.8312444090843201,
0.16875560581684113,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.478792190551758,
"b": 7.478792190551758,
"c": 5.90322732925415,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Er
|
hard_negative
| false
| null | 0
| 0.040886
| 0.040886
| true
|
[
"metallic"
] | null |
mp-975601
|
[
"Cl",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
17,
17
] | 8
| 2
|
[
[
0.3369399905204773,
0.16846999526023865,
0.75
],
[
0.831529974937439,
0.16846999526023865,
0.75
],
[
0.831529974937439,
0.6630600094795227,
0.75
],
[
0.6630600094795227,
0.831529974937439,
0.25
],
[
0.16846999526023865,
0.831529974937439,
0.25
],
[
0.16846999526023865,
0.3369399905204773,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.038930416107178,
"b": 7.038930416107178,
"c": 5.687506198883057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Cl
|
hard_negative
| false
| null | 0
| 0.62496
| -0.239301
| true
|
[
"halide",
"metallic"
] | null |
mp-975612
|
[
"Gd",
"Er"
] |
[
64,
64,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3350844085216522,
0.1675422042608261,
0.75
],
[
0.8324577808380127,
0.1675422042608261,
0.75
],
[
0.8324577808380127,
0.6649155616760254,
0.75
],
[
0.6649155616760254,
0.8324577808380127,
0.25
],
[
0.1675422042608261,
0.8324577808380127,
0.25
],
[
0.1675422042608261,
0.3350844085216522,
0.25
]
] |
{
"a": 7.141294002532959,
"b": 7.141294002532959,
"c": 5.729894161224365,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdEr3
|
hard_negative
| false
| null | 0
| 0.021127
| 0.021127
| true
|
[
"metallic"
] | null |
mp-975649
|
[
"Li",
"Tm"
] |
[
3,
3,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16813799738883972,
0.33627599477767944,
0.25
],
[
0.16813799738883972,
0.8318619728088379,
0.25
],
[
0.6637240052223206,
0.8318619728088379,
0.25
],
[
0.8318619728088379,
0.6637240052223206,
0.75
],
[
0.8318619728088379,
0.16813799738883972,
0.75
],
[
0.33627599477767944,
0.16813799738883972,
0.75
]
] |
{
"a": 6.901718616485596,
"b": 6.901718616485596,
"c": 5.455756187438965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiTm3
|
hard_negative
| true
| 2
| 0
| 0.181655
| 0.181655
| true
|
[
"li",
"metallic"
] | null |
mp-975651
|
[
"Pr",
"Tm"
] |
[
59,
59,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16329574584960938,
0.8367042541503906,
0.25
],
[
0.8367042541503906,
0.6734085083007812,
0.75
],
[
0.32659149169921875,
0.16329574584960938,
0.75
],
[
0.6734085083007812,
0.8367042541503906,
0.25
],
[
0.16329574584960938,
0.32659149169921875,
0.25
],
[
0.8367042541503906,
0.16329574584960938,
0.75
]
] |
{
"a": 7.21421480178833,
"b": 7.21421480178833,
"c": 5.746912479400635,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrTm3
|
hard_negative
| false
| null | 0
| 0.011012
| 0.011012
| true
|
[
"metallic"
] | null |
mp-975653
|
[
"S",
"Pr"
] |
[
59,
59,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3535740077495575,
0.17678700387477875,
0.75
],
[
0.8232129812240601,
0.17678700387477875,
0.75
],
[
0.8232129812240601,
0.6464260220527649,
0.75
],
[
0.6464260220527649,
0.8232129812240601,
0.25
],
[
0.17678700387477875,
0.8232129812240601,
0.25
],
[
0.17678700387477875,
0.3535740077495575,
0.25
]
] |
{
"a": 5.788611888885498,
"b": 5.788611888885498,
"c": 5.6899189949035645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrS3
|
hard_negative
| false
| null | 0
| 0.362133
| -1.145947
| true
|
[
"sulfide",
"metallic"
] | null |
mp-975658
|
[
"Pr",
"Ho"
] |
[
59,
59,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8360549211502075,
0.672109842300415,
0.75
],
[
0.8360549211502075,
0.1639450639486313,
0.75
],
[
0.3278901278972626,
0.1639450639486313,
0.75
],
[
0.672109842300415,
0.8360549211502075,
0.25
],
[
0.1639450639486313,
0.8360549211502075,
0.25
],
[
0.1639450639486313,
0.3278901278972626,
0.25
]
] |
{
"a": 7.287808418273926,
"b": 7.287808418273926,
"c": 5.812527656555176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrHo3
|
hard_negative
| false
| null | 0
| 0.013162
| 0.013162
| true
|
[
"metallic"
] | null |
mp-975799
|
[
"Li",
"Zn"
] |
[
3,
3,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6650756001472473,
0.832537829875946,
0.25
],
[
0.16746218502521515,
0.3349243700504303,
0.25
],
[
0.832537829875946,
0.16746218502521515,
0.75
],
[
0.3349243700504303,
0.16746218502521515,
0.75
],
[
0.832537829875946,
0.6650756001472473,
0.75
],
[
0.16746218502521515,
0.832537829875946,
0.25
]
] |
{
"a": 5.417060852050781,
"b": 5.417060852050781,
"c": 4.336829662322998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiZn3
|
hard_negative
| true
| 2
| 0
| 0.005356
| -0.159249
| true
|
[
"li",
"metallic"
] | null |
mp-975821
|
[
"K",
"Ir"
] |
[
19,
19,
19,
19,
19,
19,
77,
77
] | 8
| 2
|
[
[
0.3738340139389038,
0.1869170069694519,
0.75
],
[
0.8130829930305481,
0.1869170069694519,
0.75
],
[
0.8130829930305481,
0.6261659860610962,
0.75
],
[
0.6261659860610962,
0.8130829930305481,
0.25
],
[
0.1869170069694519,
0.8130829930305481,
0.25
],
[
0.1869170069694519,
0.3738340139389038,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.602466106414795,
"b": 7.602466106414795,
"c": 5.541537761688232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Ir
|
hard_negative
| false
| null | 0
| 0.739283
| 0.739283
| true
|
[
"metallic"
] | null |
mp-975834
|
[
"Mo",
"Ru"
] |
[
42,
42,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8338779211044312,
0.16612209379673004,
0.75
],
[
0.3322441875934601,
0.16612209379673004,
0.75
],
[
0.8338779211044312,
0.6677557826042175,
0.75
],
[
0.16612209379673004,
0.8338779211044312,
0.25
],
[
0.6677557826042175,
0.8338779211044312,
0.25
],
[
0.16612209379673004,
0.3322441875934601,
0.25
]
] |
{
"a": 5.464180946350098,
"b": 5.464180946350098,
"c": 4.341512203216553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoRu3
|
hard_negative
| false
| null | 0
| 0
| -0.051814
| true
|
[
"metallic"
] | null |
mp-975838
|
[
"K",
"Nd"
] |
[
19,
19,
19,
19,
19,
19,
60,
60
] | 8
| 2
|
[
[
0.17101000249385834,
0.3420200049877167,
0.25
],
[
0.17101000249385834,
0.8289899826049805,
0.25
],
[
0.6579800248146057,
0.8289899826049805,
0.25
],
[
0.8289899826049805,
0.6579800248146057,
0.75
],
[
0.8289899826049805,
0.17101000249385834,
0.75
],
[
0.3420200049877167,
0.17101000249385834,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.661881446838379,
"b": 8.661881446838379,
"c": 7.174153804779053,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Nd
|
hard_negative
| false
| null | 0
| 0.541256
| 0.541256
| true
|
[
"metallic"
] | null |
mp-975857
|
[
"Mg",
"K"
] |
[
19,
19,
19,
19,
19,
19,
12,
12
] | 8
| 2
|
[
[
0.350257009267807,
0.1751285046339035,
0.75
],
[
0.8248714804649353,
0.6497430205345154,
0.75
],
[
0.8248714804649353,
0.1751285046339035,
0.75
],
[
0.1751285046339035,
0.8248714804649353,
0.25
],
[
0.1751285046339035,
0.350257009267807,
0.25
],
[
0.6497430205345154,
0.8248714804649353,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.635749816894531,
"b": 8.635749816894531,
"c": 6.815802097320557,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Mg
|
hard_negative
| false
| null | 0
| 0.152375
| 0.152375
| true
|
[
"metallic"
] | null |
mp-975872
|
[
"K",
"Pr"
] |
[
19,
19,
19,
19,
19,
19,
59,
59
] | 8
| 2
|
[
[
0.34162798523902893,
0.17081399261951447,
0.75
],
[
0.8291860222816467,
0.17081399261951447,
0.75
],
[
0.8291860222816467,
0.6583719849586487,
0.75
],
[
0.6583719849586487,
0.8291860222816467,
0.25
],
[
0.17081399261951447,
0.8291860222816467,
0.25
],
[
0.17081399261951447,
0.34162798523902893,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.683531761169434,
"b": 8.683531761169434,
"c": 7.176730155944824,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Pr
|
hard_negative
| false
| null | 0
| 0.527778
| 0.527778
| true
|
[
"metallic"
] | null |
mp-975921
|
[
"Ru",
"Hf"
] |
[
72,
72,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3291899859905243,
0.16459499299526215,
0.75
],
[
0.8354049921035767,
0.16459499299526215,
0.75
],
[
0.8354049921035767,
0.6708099842071533,
0.75
],
[
0.6708099842071533,
0.8354049921035767,
0.25
],
[
0.16459499299526215,
0.8354049921035767,
0.25
],
[
0.16459499299526215,
0.3291899859905243,
0.25
]
] |
{
"a": 5.6645121574401855,
"b": 5.6645121574401855,
"c": 4.459281921386719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfRu3
|
hard_negative
| false
| null | 0
| 0.202983
| -0.248187
| true
|
[
"metallic"
] | null |
mp-976080
|
[
"B",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
5,
5
] | 8
| 2
|
[
[
0.3440769910812378,
0.1720384955406189,
0.75
],
[
0.8279615044593811,
0.1720384955406189,
0.75
],
[
0.8279615044593811,
0.6559230089187622,
0.75
],
[
0.6559230089187622,
0.8279615044593811,
0.25
],
[
0.1720384955406189,
0.8279615044593811,
0.25
],
[
0.1720384955406189,
0.3440769910812378,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.574217796325684,
"b": 5.574217796325684,
"c": 4.810733795166016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ge3B
|
hard_negative
| false
| null | 0
| 0.986072
| 0.986072
| true
|
[
"metallic"
] | null |
mp-976115
|
[
"K",
"Rb"
] |
[
19,
19,
19,
19,
19,
19,
37,
37
] | 8
| 2
|
[
[
0.32995444536209106,
0.16497722268104553,
0.75
],
[
0.8350228071212769,
0.16497722268104553,
0.75
],
[
0.8350228071212769,
0.6700455546379089,
0.75
],
[
0.6700455546379089,
0.8350228071212769,
0.25
],
[
0.16497722268104553,
0.8350228071212769,
0.25
],
[
0.16497722268104553,
0.32995444536209106,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.713828086853027,
"b": 9.713828086853027,
"c": 7.921699523925781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Rb
|
hard_negative
| false
| null | 0
| 0.037404
| 0.037404
| true
|
[
"metallic"
] | null |
mp-976126
|
[
"K",
"Rh"
] |
[
19,
19,
19,
19,
19,
19,
45,
45
] | 8
| 2
|
[
[
0.37675952911376953,
0.18837976455688477,
0.75
],
[
0.8116202354431152,
0.18837976455688477,
0.75
],
[
0.8116202354431152,
0.6232404708862305,
0.75
],
[
0.6232404708862305,
0.8116202354431152,
0.25
],
[
0.18837976455688477,
0.8116202354431152,
0.25
],
[
0.18837976455688477,
0.37675952911376953,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.790674209594727,
"b": 7.790674209594727,
"c": 5.51196813583374,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Rh
|
hard_negative
| false
| null | 0
| 0.620992
| 0.620992
| true
|
[
"metallic"
] | null |
mp-976221
|
[
"K",
"Sm"
] |
[
19,
19,
19,
19,
19,
19,
62,
62
] | 8
| 2
|
[
[
0.34281298518180847,
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0.8285934925079346,
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0.25
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0.17140649259090424,
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0.25
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[
0.3333333432674408,
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]
] |
{
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"c": 7.164845943450928,
"alpha": 90,
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}
| 194
|
K3Sm
|
hard_negative
| false
| null | 0
| 0.559336
| 0.559336
| true
|
[
"metallic"
] | null |
mp-976223
|
[
"K",
"Sr"
] |
[
19,
19,
19,
19,
19,
19,
38,
38
] | 8
| 2
|
[
[
0.3358849883079529,
0.16794249415397644,
0.75
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[
0.8320574760437012,
0.16794249415397644,
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0.8320574760437012,
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0.25
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[
0.3333333432674408,
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0.75
]
] |
{
"a": 9.206868171691895,
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"c": 7.5106201171875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Sr
|
hard_negative
| false
| null | 0
| 0.125413
| 0.125413
| true
|
[
"metallic"
] | null |
mp-976249
|
[
"S",
"Nd"
] |
[
60,
60,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.25
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0.17625699937343597,
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0.8237429857254028,
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0.17625699937343597,
0.75
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[
0.35251399874687195,
0.17625699937343597,
0.75
]
] |
{
"a": 5.753350257873535,
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"c": 5.663660049438477,
"alpha": 90,
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"gamma": 120
}
| 194
|
NdS3
|
hard_negative
| false
| null | 0
| 0.368188
| -1.143764
| true
|
[
"sulfide",
"metallic"
] | null |
mp-976356
|
[
"Sc",
"Nd"
] |
[
60,
60,
21,
21,
21,
21,
21,
21
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
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0.32432812452316284,
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0.8378359079360962,
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0.16216406226158142,
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0.6756718754768372,
0.8378359079360962,
0.25
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[
0.16216406226158142,
0.32432812452316284,
0.25
]
] |
{
"a": 6.877104759216309,
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"c": 5.377394676208496,
"alpha": 90,
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"gamma": 120
}
| 194
|
NdSc3
|
hard_negative
| false
| null | 0
| 0.068642
| 0.068642
| true
|
[
"metallic"
] | null |
mp-976373
|
[
"K",
"Y"
] |
[
19,
19,
19,
19,
19,
19,
39,
39
] | 8
| 2
|
[
[
0.34398600459098816,
0.17199300229549408,
0.75
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0.8280069828033447,
0.17199300229549408,
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0.8280069828033447,
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0.6560140252113342,
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0.6666666865348816,
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0.25
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[
0.3333333432674408,
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0.75
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Y
|
hard_negative
| false
| null | 0
| 0.563029
| 0.563029
| true
|
[
"metallic"
] | null |
mp-976409
|
[
"K",
"Nb"
] |
[
19,
19,
19,
19,
19,
19,
41,
41
] | 8
| 2
|
[
[
0.35415300726890564,
0.17707650363445282,
0.75
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[
0.822923481464386,
0.17707650363445282,
0.75
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0.822923481464386,
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0.6458470225334167,
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0.25
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[
0.3333333432674408,
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0.75
]
] |
{
"a": 8.291783332824707,
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Nb
|
hard_negative
| false
| null | 0
| 1.141156
| 1.141156
| true
|
[
"metallic"
] | null |
mp-976581
|
[
"I",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
53,
53
] | 8
| 2
|
[
[
0.16651499271392822,
0.33302998542785645,
0.25
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[
0.16651499271392822,
0.8334850072860718,
0.25
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0.6669700145721436,
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0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.25
]
] |
{
"a": 7.083480358123779,
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"c": 5.805161952972412,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd3I
|
hard_negative
| false
| null | 0
| 0.350914
| -0.23326
| true
|
[
"halide",
"metallic"
] | null |
mp-976582
|
[
"Sb",
"Hf"
] |
[
72,
72,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.75
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0.8226040005683899,
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0.75
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0.8226040005683899,
0.6452080011367798,
0.75
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0.6452080011367798,
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0.8226040005683899,
0.25
],
[
0.1773959994316101,
0.3547919988632202,
0.25
]
] |
{
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"c": 5.524485111236572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfSb3
|
hard_negative
| false
| null | 0
| 0.332899
| -0.011094
| true
|
[
"metallic"
] | null |
mp-976583
|
[
"K",
"Co"
] |
[
19,
19,
19,
19,
19,
19,
27,
27
] | 8
| 2
|
[
[
0.3574790060520172,
0.1787395030260086,
0.75
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[
0.8212605118751526,
0.1787395030260086,
0.75
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0.8212605118751526,
0.6425210237503052,
0.75
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0.6425210237503052,
0.8212605118751526,
0.25
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0.1787395030260086,
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0.25
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0.1787395030260086,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.10597038269043,
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"c": 6.300012111663818,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K3Co
|
hard_negative
| false
| null | 0
| 0.740518
| 0.740518
| true
|
[
"metallic"
] | null |
mp-976591
|
[
"Mn",
"Gd"
] |
[
64,
64,
25,
25,
25,
25,
25,
25
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.2759130001068115,
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0.75
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0.8620434999465942,
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0.75
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0.8620434999465942,
0.7240869998931885,
0.75
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[
0.7240869998931885,
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0.25
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[
0.13795650005340576,
0.8620434999465942,
0.25
],
[
0.13795650005340576,
0.2759130001068115,
0.25
]
] |
{
"a": 5.930675983428955,
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"c": 4.370683193206787,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdMn3
|
hard_negative
| false
| null | 0
| 1.913028
| 1.913028
| true
|
[
"metallic"
] | null |
mp-976593
|
[
"Si",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
14,
14
] | 8
| 2
|
[
[
0.36066800355911255,
0.18033400177955627,
0.75
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[
0.8196660280227661,
0.18033400177955627,
0.75
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[
0.8196660280227661,
0.6393319964408875,
0.75
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[
0.6393319964408875,
0.8196660280227661,
0.25
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[
0.18033400177955627,
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0.25
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0.18033400177955627,
0.36066800355911255,
0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.04334831237793,
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"c": 5.11629581451416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd3Si
|
hard_negative
| false
| null | 0
| 0.153635
| -0.291584
| true
|
[
"metallic"
] | null |
mp-976679
|
[
"Sb",
"Ho"
] |
[
67,
67,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.35037100315093994,
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[
0.82481449842453,
0.17518550157546997,
0.75
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0.82481449842453,
0.6496289968490601,
0.75
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0.6496289968490601,
0.82481449842453,
0.25
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[
0.17518550157546997,
0.82481449842453,
0.25
],
[
0.17518550157546997,
0.35037100315093994,
0.25
]
] |
{
"a": 6.543517589569092,
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"c": 5.870188236236572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoSb3
|
hard_negative
| false
| null | 0
| 0.143864
| -0.527385
| true
|
[
"metallic"
] | null |
mp-976751
|
[
"Zr",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
40,
40
] | 8
| 2
|
[
[
0.34316399693489075,
0.17158199846744537,
0.75
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[
0.8284180164337158,
0.17158199846744537,
0.75
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0.8284180164337158,
0.6568359732627869,
0.75
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[
0.6568359732627869,
0.8284180164337158,
0.25
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0.17158199846744537,
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0.25
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.7647857666015625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd3Zr
|
hard_negative
| false
| null | 0
| 0.145327
| 0.145327
| true
|
[
"metallic"
] | null |
mp-976797
|
[
"Sc",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
21,
21
] | 8
| 2
|
[
[
0.17115066945552826,
0.3423013389110565,
0.25
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[
0.8288493156433105,
0.17115066945552826,
0.75
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0.3423013389110565,
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0.75
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[
0.6576986908912659,
0.8288493156433105,
0.25
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0.17115066945552826,
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0.25
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0.75
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.640378952026367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Sc
|
hard_negative
| false
| null | 0
| 0.039683
| 0.039683
| true
|
[
"metallic"
] | null |
mp-976806
|
[
"Ni",
"Au"
] |
[
28,
28,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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0.6666666865348816,
0.3333333432674408,
0.25
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[
0.6601539850234985,
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0.25
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[
0.16992299258708954,
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0.25
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0.16992299258708954,
0.3398459851741791,
0.25
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0.8300769925117493,
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0.75
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[
0.8300769925117493,
0.6601539850234985,
0.75
],
[
0.3398459851741791,
0.16992299258708954,
0.75
]
] |
{
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"c": 4.688897132873535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiAu3
|
hard_negative
| false
| null | 0
| 0.088849
| 0.088849
| true
|
[
"metallic"
] | null |
mp-976812
|
[
"Zn",
"Pr"
] |
[
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
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[
0.8375381827354431,
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[
0.6750763654708862,
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[
0.16246183216571808,
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0.6253823041915894,
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[
0.5,
0,
0
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[
0.5,
0,
0.5
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[
0,
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0
],
[
0.5,
0.5,
0
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[
0.5,
0.5,
0.5
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[
0,
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0.5
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0.8960909843444824
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[
0.3333333432674408,
0.6666666865348816,
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] |
{
"a": 8.962146759033203,
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"c": 8.76610279083252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr2Zn17
|
hard_negative
| false
| null | 0
| 0.002671
| -0.264264
| true
|
[
"metallic"
] | null |
mp-976823
|
[
"La",
"Pm"
] |
[
57,
57,
61,
61,
61,
61,
61,
61
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.833916962146759,
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0.75
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0.33216601610183716,
0.16608300805091858,
0.75
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[
0.833916962146759,
0.6678339838981628,
0.75
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0.16608300805091858,
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0.6678339838981628,
0.833916962146759,
0.25
],
[
0.16608300805091858,
0.33216601610183716,
0.25
]
] |
{
"a": 7.5226359367370605,
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"c": 5.8726582527160645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaPm3
|
hard_negative
| false
| null | 0
| 0.029313
| 0.029313
| true
|
[
"metallic"
] | null |
mp-976829
|
[
"Na",
"Dy"
] |
[
11,
11,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.8355759978294373,
0.6711519956588745,
0.75
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[
0.6711519956588745,
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0.25
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[
0.16442400217056274,
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0.25
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0.16442400217056274,
0.3288480043411255,
0.25
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0.3288480043411255,
0.16442400217056274,
0.75
],
[
0.8355759978294373,
0.16442400217056274,
0.75
]
] |
{
"a": 7.187387943267822,
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"c": 5.776068210601807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaDy3
|
hard_negative
| false
| null | 0
| 0.306463
| 0.306463
| true
|
[
"metallic"
] | null |
mp-976838
|
[
"Ni",
"Au"
] |
[
28,
28,
28,
28,
28,
28,
79,
79
] | 8
| 2
|
[
[
0.3175069987773895,
0.15875349938869476,
0.75
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[
0.841246485710144,
0.15875349938869476,
0.75
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0.841246485710144,
0.6824929714202881,
0.75
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[
0.6824929714202881,
0.841246485710144,
0.25
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[
0.15875349938869476,
0.841246485710144,
0.25
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0.15875349938869476,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.2384934425354,
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"c": 4.254187107086182,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3Au
|
hard_negative
| false
| null | 0
| 0.104697
| 0.104697
| true
|
[
"metallic"
] | null |
mp-976867
|
[
"I",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
53,
53
] | 8
| 2
|
[
[
0.16648100316524506,
0.3329620063304901,
0.25
],
[
0.16648100316524506,
0.8335189819335938,
0.25
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[
0.6670380234718323,
0.8335189819335938,
0.25
],
[
0.8335189819335938,
0.6670380234718323,
0.75
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[
0.8335189819335938,
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0.75
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0.3329620063304901,
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0.75
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.066895961761475,
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"c": 5.781609058380127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3I
|
hard_negative
| false
| null | 0
| 0.350879
| -0.211932
| true
|
[
"halide",
"metallic"
] | null |
mp-976881
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
16,
16
] | 8
| 2
|
[
[
0.3337149918079376,
0.1668574959039688,
0.75
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[
0.8331425189971924,
0.1668574959039688,
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0.66628497838974,
0.75
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0.66628497838974,
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0.25
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0.1668574959039688,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.085927486419678,
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"c": 4.01591682434082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3S
|
hard_negative
| false
| null | 0
| 0.370738
| 0.013582
| true
|
[
"sulfide",
"metallic"
] | null |
mp-976893
|
[
"Ni",
"Sb"
] |
[
28,
28,
28,
28,
28,
28,
51,
51
] | 8
| 2
|
[
[
0.6753972172737122,
0.8376985788345337,
0.25
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[
0.16230140626430511,
0.8376985788345337,
0.25
],
[
0.8376985788345337,
0.6753972172737122,
0.75
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[
0.32460281252861023,
0.16230140626430511,
0.75
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0.8376985788345337,
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0.75
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0.25
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.228860855102539,
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"c": 4.238666534423828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3Sb
|
hard_negative
| false
| null | 0
| 0.047439
| -0.079673
| true
|
[
"metallic"
] | null |
mp-976930
|
[
"Ni",
"As"
] |
[
28,
28,
28,
28,
28,
28,
33,
33
] | 8
| 2
|
[
[
0.33412298560142517,
0.16706149280071259,
0.75
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[
0.8329384922981262,
0.16706149280071259,
0.75
],
[
0.8329384922981262,
0.6658769845962524,
0.75
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[
0.6658769845962524,
0.8329384922981262,
0.25
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0.16706149280071259,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.094003677368164,
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"c": 4.109563827514648,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3As
|
hard_negative
| false
| null | 0
| 0.080897
| -0.104822
| true
|
[
"metallic"
] | null |
mp-976935
|
[
"Ni",
"Hg"
] |
[
28,
28,
28,
28,
28,
28,
80,
80
] | 8
| 2
|
[
[
0.31112000346183777,
0.15556000173091888,
0.75
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[
0.8444399833679199,
0.15556000173091888,
0.75
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[
0.8444399833679199,
0.6888800263404846,
0.75
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[
0.6888800263404846,
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0.25
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0.15556000173091888,
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0.15556000173091888,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.336306095123291,
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"c": 4.270249843597412,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3Hg
|
hard_negative
| false
| null | 0
| 0.197229
| 0.197229
| true
|
[
"metallic"
] | null |
mp-976948
|
[
"H",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
1,
1
] | 8
| 2
|
[
[
0.3523100018501282,
0.1761550009250641,
0.75
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[
0.8238450288772583,
0.1761550009250641,
0.75
],
[
0.8238450288772583,
0.6476899981498718,
0.75
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[
0.6476899981498718,
0.8238450288772583,
0.25
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[
0.1761550009250641,
0.8238450288772583,
0.25
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0.1761550009250641,
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.962159633636475,
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"c": 3.5663321018218994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3H
|
hard_negative
| false
| null | 0
| 0.515277
| 0.509713
| true
|
[
"metallic"
] | null |
mp-976953
|
[
"Ni",
"Te"
] |
[
28,
28,
28,
28,
28,
28,
52,
52
] | 8
| 2
|
[
[
0.1611279994249344,
0.3222559988498688,
0.25
],
[
0.3222559988498688,
0.1611279994249344,
0.75
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[
0.8388720154762268,
0.1611279994249344,
0.75
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[
0.8388720154762268,
0.6777439713478088,
0.75
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[
0.6777439713478088,
0.8388720154762268,
0.25
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[
0.1611279994249344,
0.8388720154762268,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.336130142211914,
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"c": 4.268218040466309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ni3Te
|
hard_negative
| false
| null | 0
| 0.153488
| 0.05828
| true
|
[
"metallic"
] | null |
mp-977053
|
[
"Pm",
"Er"
] |
[
61,
61,
61,
61,
61,
61,
68,
68
] | 8
| 2
|
[
[
0.1673072725534439,
0.3346145451068878,
0.25
],
[
0.6653854250907898,
0.8326927423477173,
0.25
],
[
0.1673072725534439,
0.8326927423477173,
0.25
],
[
0.8326927423477173,
0.6653854250907898,
0.75
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[
0.3346145451068878,
0.1673072725534439,
0.75
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[
0.8326927423477173,
0.1673072725534439,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.4217047691345215,
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"c": 5.741345405578613,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Er
|
hard_negative
| false
| null | 0
| 0.026896
| 0.026896
| true
|
[
"metallic"
] | null |
mp-977119
|
[
"Li",
"Be"
] |
[
3,
3,
3,
3,
3,
3,
4,
4
] | 8
| 2
|
[
[
0.34780099987983704,
0.17390049993991852,
0.75
],
[
0.8260995149612427,
0.17390049993991852,
0.75
],
[
0.8260995149612427,
0.6521989703178406,
0.75
],
[
0.6521989703178406,
0.8260995149612427,
0.25
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[
0.17390049993991852,
0.8260995149612427,
0.25
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[
0.17390049993991852,
0.34780099987983704,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.506276607513428,
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"c": 4.528147220611572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Be
|
hard_negative
| true
| 6
| 0
| 0.245188
| 0.245188
| true
|
[
"li",
"metallic"
] | null |
mp-977126
|
[
"Li",
"Ag"
] |
[
3,
3,
3,
3,
3,
3,
47,
47
] | 8
| 2
|
[
[
0.17312225699424744,
0.3462445139884949,
0.25
],
[
0.6537554860115051,
0.8268777132034302,
0.25
],
[
0.17312225699424744,
0.8268777132034302,
0.25
],
[
0.8268777132034302,
0.6537554860115051,
0.75
],
[
0.3462445139884949,
0.17312225699424744,
0.75
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[
0.8268777132034302,
0.17312225699424744,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.75689697265625,
"b": 5.75689697265625,
"c": 4.60972785949707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Ag
|
hard_negative
| true
| 6
| 0
| 0.005667
| -0.116679
| true
|
[
"li",
"metallic"
] | null |
mp-977129
|
[
"Pd",
"Hg"
] |
[
80,
80,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16454529762268066,
0.32909059524536133,
0.25
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[
0.6709094047546387,
0.8354547023773193,
0.25
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[
0.16454529762268066,
0.8354547023773193,
0.25
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[
0.8354547023773193,
0.6709094047546387,
0.75
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[
0.32909059524536133,
0.16454529762268066,
0.75
],
[
0.8354547023773193,
0.16454529762268066,
0.75
]
] |
{
"a": 5.680468559265137,
"b": 5.680468559265137,
"c": 4.6660919189453125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HgPd3
|
hard_negative
| false
| null | 0
| 0.028413
| -0.107203
| true
|
[
"metallic"
] | null |
mp-977165
|
[
"Li",
"Co"
] |
[
3,
3,
3,
3,
3,
3,
27,
27
] | 8
| 2
|
[
[
0.34756600856781006,
0.17378300428390503,
0.75
],
[
0.826216995716095,
0.17378300428390503,
0.75
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[
0.826216995716095,
0.6524339914321899,
0.75
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[
0.6524339914321899,
0.826216995716095,
0.25
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[
0.17378300428390503,
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0.25
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[
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0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.295082092285156,
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"c": 4.42759895324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Co
|
hard_negative
| true
| 6
| 0
| 0.327908
| 0.327908
| true
|
[
"li",
"metallic"
] | null |
mp-977188
|
[
"Li",
"Dy"
] |
[
3,
3,
3,
3,
3,
3,
66,
66
] | 8
| 2
|
[
[
0.3020249903202057,
0.15101249516010284,
0.75
],
[
0.8489875197410583,
0.15101249516010284,
0.75
],
[
0.8489875197410583,
0.6979749798774719,
0.75
],
[
0.6979749798774719,
0.8489875197410583,
0.25
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[
0.15101249516010284,
0.8489875197410583,
0.25
],
[
0.15101249516010284,
0.3020249903202057,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.516894340515137,
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"c": 5.094581127166748,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Dy
|
hard_negative
| true
| 6
| 0
| 0.212509
| 0.212509
| true
|
[
"li",
"metallic"
] | null |
mp-977195
|
[
"Li",
"Er"
] |
[
3,
3,
3,
3,
3,
3,
68,
68
] | 8
| 2
|
[
[
0.30469900369644165,
0.15234950184822083,
0.75
],
[
0.8476505279541016,
0.15234950184822083,
0.75
],
[
0.8476505279541016,
0.6953009963035583,
0.75
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[
0.6953009963035583,
0.8476505279541016,
0.25
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0.15234950184822083,
0.8476505279541016,
0.25
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0.15234950184822083,
0.30469900369644165,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.477598190307617,
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"c": 5.04748010635376,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Er
|
hard_negative
| true
| 6
| 0
| 0.212499
| 0.212499
| true
|
[
"li",
"metallic"
] | null |
mp-977207
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5827943682670593
],
[
0.6666666865348816,
0.3333333432674408,
0.9172056317329407
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[
0.3333333432674408,
0.6666666865348816,
0.08279435336589813
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[
0.3333333432674408,
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0.41720566153526306
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 3.0782697200775146,
"b": 3.0782697200775146,
"c": 15.4338960647583,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li2Mg
|
hard_negative
| true
| 4
| 0
| 0.019618
| -0.015191
| true
|
[
"li",
"metallic"
] | null |
mp-977216
|
[
"Al",
"Np"
] |
[
93,
93,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3074460029602051,
0.15372300148010254,
0.75
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[
0.8462769985198975,
0.15372300148010254,
0.75
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[
0.8462769985198975,
0.6925539970397949,
0.75
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[
0.6925539970397949,
0.8462769985198975,
0.25
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[
0.15372300148010254,
0.8462769985198975,
0.25
],
[
0.15372300148010254,
0.3074460029602051,
0.25
]
] |
{
"a": 6.172749996185303,
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"c": 4.700623989105225,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NpAl3
|
hard_negative
| false
| null | 0
| 0.018425
| -0.339726
| true
|
[
"metallic"
] | null |
mp-977225
|
[
"La",
"Nd"
] |
[
57,
57,
60,
60,
60,
60,
60,
60
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.8338828682899475,
0.16611714661121368,
0.75
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[
0.33223429322242737,
0.16611714661121368,
0.75
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[
0.8338828682899475,
0.667765736579895,
0.75
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[
0.16611714661121368,
0.8338828682899475,
0.25
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[
0.667765736579895,
0.8338828682899475,
0.25
],
[
0.16611714661121368,
0.33223429322242737,
0.25
]
] |
{
"a": 7.569047451019287,
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"c": 5.907333850860596,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaNd3
|
hard_negative
| false
| null | 0
| 0.031457
| 0.031457
| true
|
[
"metallic"
] | null |
mp-977229
|
[
"Li",
"Cr"
] |
[
3,
3,
3,
3,
3,
3,
24,
24
] | 8
| 2
|
[
[
0.33442598581314087,
0.16721299290657043,
0.75
],
[
0.8327869772911072,
0.16721299290657043,
0.75
],
[
0.8327869772911072,
0.6655740141868591,
0.75
],
[
0.6655740141868591,
0.8327869772911072,
0.25
],
[
0.16721299290657043,
0.8327869772911072,
0.25
],
[
0.16721299290657043,
0.33442598581314087,
0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.866036415100098,
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"c": 4.899487018585205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Cr
|
hard_negative
| true
| 6
| 0
| 0.40008
| 0.40008
| true
|
[
"li",
"metallic"
] | null |
mp-977242
|
[
"Sb",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
51,
51
] | 8
| 2
|
[
[
0.33545300364494324,
0.16772650182247162,
0.75
],
[
0.8322734832763672,
0.16772650182247162,
0.75
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[
0.8322734832763672,
0.6645470261573792,
0.75
],
[
0.6645470261573792,
0.8322734832763672,
0.25
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[
0.16772650182247162,
0.8322734832763672,
0.25
],
[
0.16772650182247162,
0.33545300364494324,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.47914981842041,
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"c": 5.778561115264893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hg3Sb
|
hard_negative
| false
| null | 0
| 0.125716
| 0.125716
| true
|
[
"metallic"
] | null |
mp-977296
|
[
"Sb",
"Np"
] |
[
93,
93,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3459030091762543,
0.17295150458812714,
0.75
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[
0.8270484805107117,
0.17295150458812714,
0.75
],
[
0.8270484805107117,
0.6540970206260681,
0.75
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[
0.6540970206260681,
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0.25
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[
0.17295150458812714,
0.8270484805107117,
0.25
],
[
0.17295150458812714,
0.3459030091762543,
0.25
]
] |
{
"a": 6.465613842010498,
"b": 6.465613842010498,
"c": 5.8342390060424805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NpSb3
|
hard_negative
| false
| null | 0
| 0.232401
| -0.060353
| true
|
[
"metallic"
] | null |
mp-977343
|
[
"H",
"Pt"
] |
[
1,
1,
1,
1,
1,
1,
78,
78
] | 8
| 2
|
[
[
0.3206709921360016,
0.1603354960680008,
0.75
],
[
0.8396645188331604,
0.1603354960680008,
0.75
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[
0.8396645188331604,
0.679328978061676,
0.75
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[
0.679328978061676,
0.8396645188331604,
0.25
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[
0.1603354960680008,
0.8396645188331604,
0.25
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[
0.1603354960680008,
0.3206709921360016,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 3.6174540519714355,
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"c": 5.233357906341553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
H3Pt
|
hard_negative
| false
| null | 0
| 0.501953
| 0.501953
| true
|
[
"metallic"
] | null |
mp-977349
|
[
"Pa",
"Np"
] |
[
93,
93,
91,
91,
91,
91,
91,
91
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.16774100065231323,
0.33548200130462646,
0.25
],
[
0.16774100065231323,
0.8322589993476868,
0.25
],
[
0.6645179986953735,
0.8322589993476868,
0.25
],
[
0.8322589993476868,
0.6645179986953735,
0.75
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[
0.33548200130462646,
0.16774100065231323,
0.75
],
[
0.8322589993476868,
0.16774100065231323,
0.75
]
] |
{
"a": 6.186210632324219,
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"c": 5.602748870849609,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NpPa3
|
hard_negative
| false
| null | 0
| 0.261594
| 0.261594
| true
|
[
"metallic"
] | null |
mp-977426
|
[
"Co",
"Nb"
] |
[
41,
41,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3138867914676666,
0.1569433957338333,
0.75
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[
0.8430566191673279,
0.6861132383346558,
0.75
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[
0.1569433957338333,
0.8430566191673279,
0.25
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[
0.6861132383346558,
0.8430566191673279,
0.25
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[
0.1569433957338333,
0.3138867914676666,
0.25
],
[
0.8430566191673279,
0.1569433957338333,
0.75
]
] |
{
"a": 5.1415815353393555,
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"c": 4.117891788482666,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbCo3
|
hard_negative
| false
| null | 0
| 0
| -0.140505
| true
|
[
"metallic"
] | null |
mp-978008
|
[
"Nd",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
60,
60
] | 8
| 2
|
[
[
0.6710439920425415,
0.8355219960212708,
0.25
],
[
0.16447800397872925,
0.3289560079574585,
0.25
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0.8355219960212708,
0.16447800397872925,
0.75
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[
0.3289560079574585,
0.16447800397872925,
0.75
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[
0.8355219960212708,
0.6710439920425415,
0.75
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[
0.16447800397872925,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.326172351837158,
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"c": 5.849386692047119,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tb3Nd
|
hard_negative
| false
| null | 0
| 0.004739
| 0.004739
| true
|
[
"metallic"
] | null |
mp-978086
|
[
"Mo",
"Pr"
] |
[
59,
59,
42,
42,
42,
42,
42,
42
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.2595289945602417,
0.12976449728012085,
0.75
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[
0.8702355027198792,
0.12976449728012085,
0.75
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0.8702355027198792,
0.7404710054397583,
0.75
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[
0.7404710054397583,
0.8702355027198792,
0.25
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[
0.12976449728012085,
0.8702355027198792,
0.25
],
[
0.12976449728012085,
0.2595289945602417,
0.25
]
] |
{
"a": 6.806636333465576,
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"c": 4.427836894989014,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrMo3
|
hard_negative
| false
| null | 0
| 0.566905
| 0.566905
| true
|
[
"metallic"
] | null |
mp-978088
|
[
"Pr",
"Lu"
] |
[
59,
59,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.1634206920862198,
0.3268413841724396,
0.25
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[
0.673158586025238,
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0.25
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[
0.1634206920862198,
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0.25
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[
0.8365793228149414,
0.673158586025238,
0.75
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[
0.3268413841724396,
0.1634206920862198,
0.75
],
[
0.8365793228149414,
0.1634206920862198,
0.75
]
] |
{
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"c": 5.678543567657471,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrLu3
|
hard_negative
| false
| null | 0
| 0.00698
| 0.00698
| true
|
[
"metallic"
] | null |
mp-978252
|
[
"Zn",
"Ce"
] |
[
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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0.6666666865348816,
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[
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0.6702150106430054,
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0.6297789812088013,
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0.6297789812088013,
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[
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[
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[
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[
0.5,
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[
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[
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[
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[
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[
0.16204750537872314,
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[
0.8379524946212769,
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[
0.6759049892425537,
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[
0.16204750537872314,
0.8379524946212769,
0.977895975112915
],
[
0.8379524946212769,
0.16204750537872314,
0.4778960049152374
],
[
0.3240950107574463,
0.16204750537872314,
0.4778960049152374
],
[
0.8379524946212769,
0.6759049892425537,
0.02210400067269802
],
[
0.8379524946212769,
0.16204750537872314,
0.02210400067269802
],
[
0.3240950107574463,
0.16204750537872314,
0.02210400067269802
],
[
0.6759049892425537,
0.8379524946212769,
0.522104024887085
],
[
0.16204750537872314,
0.8379524946212769,
0.522104024887085
],
[
0.16204750537872314,
0.3240950107574463,
0.522104024887085
]
] |
{
"a": 8.986984252929688,
"b": 8.986984252929688,
"c": 8.808028221130371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce2Zn17
|
hard_negative
| false
| null | 0
| 0.009156
| -0.232129
| true
|
[
"metallic"
] | null |
mp-978254
|
[
"Ag",
"La"
] |
[
57,
57,
57,
57,
57,
57,
47,
47
] | 8
| 2
|
[
[
0.3536989986896515,
0.17684949934482574,
0.75
],
[
0.8231505155563354,
0.17684949934482574,
0.75
],
[
0.8231505155563354,
0.6463009715080261,
0.75
],
[
0.6463009715080261,
0.8231505155563354,
0.25
],
[
0.17684949934482574,
0.8231505155563354,
0.25
],
[
0.17684949934482574,
0.3536989986896515,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.256253719329834,
"b": 7.256253719329834,
"c": 5.4305901527404785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Ag
|
hard_negative
| false
| null | 0
| 0.111226
| -0.027518
| true
|
[
"metallic"
] | null |
mp-978255
|
[
"Mg",
"Ti"
] |
[
12,
12,
22,
22,
22,
22,
22,
22
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.33048099279403687,
0.16524049639701843,
0.75
],
[
0.8347594738006592,
0.16524049639701843,
0.75
],
[
0.8347594738006592,
0.6695190072059631,
0.75
],
[
0.16524049639701843,
0.33048099279403687,
0.25
],
[
0.16524049639701843,
0.8347594738006592,
0.25
],
[
0.6695190072059631,
0.8347594738006592,
0.25
]
] |
{
"a": 5.912006378173828,
"b": 5.912006378173828,
"c": 4.764776229858398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgTi3
|
hard_negative
| false
| null | 0
| 0.157616
| 0.157616
| true
|
[
"metallic"
] | null |
mp-978257
|
[
"Mg",
"Sn"
] |
[
12,
12,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.1681194305419922,
0.3362388610839844,
0.25
],
[
0.6637611389160156,
0.8318805694580078,
0.25
],
[
0.1681194305419922,
0.8318805694580078,
0.25
],
[
0.8318805694580078,
0.1681194305419922,
0.75
],
[
0.3362388610839844,
0.1681194305419922,
0.75
],
[
0.8318805694580078,
0.6637611389160156,
0.75
]
] |
{
"a": 6.495910167694092,
"b": 6.495910167694092,
"c": 5.584903240203857,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgSn3
|
hard_negative
| false
| null | 0
| 0.055132
| -0.00753
| true
|
[
"metallic"
] | null |
mp-978262
|
[
"Mg",
"Tl"
] |
[
12,
12,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.1714686006307602,
0.3429372012615204,
0.25
],
[
0.657062828540802,
0.8285313844680786,
0.25
],
[
0.1714686006307602,
0.8285313844680786,
0.25
],
[
0.8285313844680786,
0.1714686006307602,
0.75
],
[
0.3429372012615204,
0.1714686006307602,
0.75
],
[
0.8285313844680786,
0.657062828540802,
0.75
]
] |
{
"a": 7.021790981292725,
"b": 7.021790981292725,
"c": 5.20339298248291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgTl3
|
hard_negative
| false
| null | 0
| 0.051358
| 0.042863
| true
|
[
"metallic"
] | null |
mp-978264
|
[
"Mg",
"W"
] |
[
12,
12,
74,
74,
74,
74,
74,
74
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3092609941959381,
0.15463049709796906,
0.75
],
[
0.8453695178031921,
0.6907389760017395,
0.75
],
[
0.8453695178031921,
0.15463049709796906,
0.75
],
[
0.15463049709796906,
0.8453695178031921,
0.25
],
[
0.15463049709796906,
0.3092609941959381,
0.25
],
[
0.6907389760017395,
0.8453695178031921,
0.25
]
] |
{
"a": 5.784408092498779,
"b": 5.784408092498779,
"c": 4.685686111450195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgW3
|
hard_negative
| false
| null | 0
| 0.497157
| 0.497157
| true
|
[
"metallic"
] | null |
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