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-30839 | [
"Pd",
"Th"
] | [
90,
90,
90,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0.728626012802124,
0,
0
],
[
0.271373987197876,
0.271373987197876,
0
],
[
0,
0.728626012802124,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3594749867916107,
0,
0.... | {
"a": 7.701643466949463,
"b": 7.701643466949463,
"c": 3.4665520191192627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Th3Pd5 | hard_negative | false | null | 0 | 0.287737 | -0.57946 | true | [
"metallic"
] | null |
mp-31326 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
49,
49,
49
] | 9 | 2 | [
[
0.29594889283180237,
0,
0
],
[
0.70405113697052,
0.70405113697052,
0
],
[
0,
0.29594889283180237,
0
],
[
0.6321082711219788,
0,
0.5
],
[
0.36789169907569885,
0.36789169907569885,
0.5
],
[
0,
0.6321082711219788,
0.5
],
... | {
"a": 8.358928680419922,
"b": 8.358928680419922,
"c": 3.346842050552368,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2In | hard_negative | false | null | 0 | 0.024119 | -0.0507 | true | [
"metallic"
] | null |
mp-33056 | [
"C",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
6,
6,
6,
6,
6
] | 11 | 2 | [
[
0,
0.6185024976730347,
0.5
],
[
0.38149750232696533,
0.38149750232696533,
0.5
],
[
0,
0.36173149943351746,
0
],
[
0.6382684707641602,
0.6382684707641602,
0
],
[
0.36173149943351746,
0,
0
],
[
0.6185024976730347,
0,
0.5
]... | {
"a": 7.837133884429932,
"b": 7.837133884429932,
"c": 7.931089878082275,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Rb6C5 | hard_negative | false | null | 0 | 2.120729 | 2.10422 | true | [
"metallic"
] | null |
mp-349 | [
"Si",
"Yb"
] | [
70,
70,
70,
14,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.6441147923469543,
0
],
[
0.35588523745536804,
0.35588523745536804,
0
],
[
0.6441147923469543,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.26545408368110... | {
"a": 6.471034049987793,
"b": 6.471034049987793,
"c": 4.0759148597717285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Yb3Si5 | hard_negative | false | null | 0 | 0 | -0.667493 | true | [
"metallic"
] | null |
mp-423 | [
"Ge",
"Pd"
] | [
32,
32,
32,
46,
46,
46,
46,
46,
46
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6063823699951172,
0,
0.5
],
[
0.3936176002025604,
0.3936176002025604,
0.5
],
[
0,
0.6063823699951172,
0.5
],
... | {
"a": 6.69313907623291,
"b": 6.69313907623291,
"c": 3.4979407787323,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | GePd2 | hard_negative | false | null | 0 | 0 | -0.538802 | true | [
"metallic"
] | null |
mp-553347 | [
"O",
"La"
] | [
57,
57,
8,
8,
8
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.4919860064983368,
0.4919860064983368,
0
],
[
0,
0.5080140233039856,
0
],
[
0.5080140233039856,
0,
0
]
] | {
"a": 6.266780376434326,
"b": 6.266780376434326,
"c": 3.2997660636901855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | La2O3 | general_inorganic | false | null | 1.5342 | 0.242197 | -3.633732 | false | [
"oxide"
] | null |
mp-567244 | [
"Mg",
"Tl"
] | [
12,
12,
12,
12,
12,
12,
81,
81,
81
] | 9 | 2 | [
[
0.2790074348449707,
0,
0
],
[
0.3785820007324219,
0.3785820007324219,
0.5
],
[
0,
0.2790074348449707,
0
],
[
0.6214179992675781,
0,
0.5
],
[
0,
0.6214179992675781,
0.5
],
[
0.7209925651550293,
0.7209925651550293,
0
],
... | {
"a": 8.055038452148438,
"b": 8.055038452148438,
"c": 3.6983044147491455,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Tl | hard_negative | false | null | 0 | 0.01448 | -0.000503 | true | [
"metallic"
] | null |
mp-567680 | [
"Cl",
"Ba"
] | [
56,
56,
56,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.25634288787841797,
0
],
[
0.5898808240890503,
0,
0.5
],
[
0.4101191759109497,
0.4101191759109497,
0.5
],
... | {
"a": 8.14862060546875,
"b": 8.14862060546875,
"c": 4.67518949508667,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | BaCl2 | general_inorganic | false | null | 4.5724 | 0.00953 | -2.958709 | false | [
"halide"
] | null |
mp-568536 | [
"I",
"Ba"
] | [
56,
56,
56,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5931350588798523,
0,
0.5
],
[
0,
0.25717172026634216,
0
],
[
0.25717172026634216,
0,
0
],
[
0,
0.59... | {
"a": 9.247796058654785,
"b": 9.247796058654785,
"c": 5.244467258453369,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | BaI2 | general_inorganic | false | null | 3.0488 | 0.00324 | -2.047465 | false | [
"halide"
] | null |
mp-568683 | [
"Al",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 29 | 2 | [
[
0,
0.26446154713630676,
0
],
[
0.6112690567970276,
0,
0.16392584145069122
],
[
0.26446154713630676,
0,
0
],
[
0,
0.6112690567970276,
0.83607417345047
],
[
0.3333333432674408,
0.6666666865348816,
0.6642212271690369
],
[
0.333333343... | {
"a": 9.177903175354004,
"b": 9.177903175354004,
"c": 11.204927444458008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | La16Al13 | hard_negative | false | null | 0 | 0.004413 | -0.421709 | true | [
"metallic"
] | null |
mp-569278 | [
"Si",
"Pd"
] | [
14,
14,
14,
46,
46,
46,
46,
46,
46
] | 9 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.24886800348758698,
0
],
[
0.5980269908905029,
0,
0
],
[
0.7511320114135742,
0.7511320114135742,
0
],
[
... | {
"a": 7.805176258087158,
"b": 7.805176258087158,
"c": 2.7974300384521484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | SiPd2 | hard_negative | false | null | 0 | 0.473723 | -0.20578 | true | [
"metallic"
] | null |
mp-571598 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
31,
31,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 27 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.19108083844184875
],
[
0,
0,
0.6959816813468933
],
[
0.3333333432674408,
0.6666666865348816,
0.8089191317558289
],
[
0.6666666865348816,
0.3333333432674408,
0.8089191317558289
],
[
0.6666666865348816,
... | {
"a": 7.723463535308838,
"b": 7.723463535308838,
"c": 8.973987579345703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Ga2Au7 | hard_negative | false | null | 0 | 0.01766 | -0.084935 | true | [
"metallic"
] | null |
mp-578 | [
"Ga",
"Ag"
] | [
31,
31,
31,
47,
47,
47,
47,
47,
47
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.304963618516922,
0,
0
],
[
0.6950364112854004,
0.6950364112854004,
0
],
[
0,
0.304963618516922,
0
],
[
... | {
"a": 7.733150005340576,
"b": 7.733150005340576,
"c": 2.912097930908203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | GaAg2 | hard_negative | false | null | 0 | 0 | -0.020324 | true | [
"metallic"
] | null |
mp-767 | [
"Ge",
"Yb"
] | [
70,
70,
70,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.6418445706367493,
0.5
],
[
0.35815539956092834,
0.35815539956092834,
0.5
],
[
0.6418445706367493,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.249298110604... | {
"a": 6.810636043548584,
"b": 6.810636043548584,
"c": 4.047626972198486,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Yb3Ge5 | hard_negative | false | null | 0 | 0 | -0.686023 | true | [
"metallic"
] | null |
mp-778 | [
"P",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
15,
15,
15
] | 9 | 2 | [
[
0.5884618163108826,
0,
0.5
],
[
0.41153815388679504,
0.41153815388679504,
0.5
],
[
0,
0.5884618163108826,
0.5
],
[
0,
0.2575589120388031,
0
],
[
0.7424411177635193,
0.7424411177635193,
0
],
[
0.2575589120388031,
0,
0
],
... | {
"a": 5.781448841094971,
"b": 5.781448841094971,
"c": 3.3944480419158936,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Fe2P | hard_negative | false | null | 0 | 0 | -0.457088 | true | [
"metallic"
] | null |
mp-8591 | [
"Se",
"U"
] | [
92,
92,
92,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.5967870354652405,
0
],
[
0.4032129943370819,
0.4032129943370819,
0
],
[
0.5967870354652405,
0,
0
],
[
... | {
"a": 7.697635650634766,
"b": 7.697635650634766,
"c": 4.16581916809082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | USe2 | hard_negative | false | null | 0 | 0.088258 | -1.363449 | true | [
"metallic"
] | null |
mp-864996 | [
"Mg",
"Ac"
] | [
89,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5082293748855591,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5082293748855591,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.49177059531211853,
0.49177059531211853,
0.5
]
] | {
"a": 6.16865873336792,
"b": 6.16865873336792,
"c": 4.969954013824463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | AcMg5 | hard_negative | false | null | 0 | 0.001574 | -0.034252 | true | [
"metallic"
] | null |
mp-865604 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
12
] | 6 | 2 | [
[
0.33225080370903015,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6677491664886475,
0.6677491664886475,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.33225080370903015,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.274125576019287,
"b": 5.274125576019287,
"c": 5.05319881439209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Li5Mg | hard_negative | true | 5 | 0 | 0.003281 | -0.014124 | true | [
"li",
"metallic"
] | null |
mp-888 | [
"Ca",
"As"
] | [
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.3138764798641205,
0,
0
],
[
0.6861235499382019,
0.6861235499382019,
0
],
[
0,
0.3138764798641205,
0
],
[
0.6483588218688965,
0,
0.5
],
[
0.35164114832878113,
0.35164114832878113,
0.5
],
[
0,
0.6483588218688965,
0.5
],
... | {
"a": 7.865851879119873,
"b": 7.865851879119873,
"c": 5.953474998474121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | CaAs | hard_negative | false | null | 0 | 0 | -1.27451 | true | [
"metallic"
] | null |
mp-9062 | [
"S",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.30401650071144104,
0.5
],
[
0.6959835290908813,
0.6959835290908813,
0.5
],
[
0.30401650071144104,
0,
0.5
],
[
0,
0.639983057975769,
0
],
[
0.36001694202423096,
0.36001694202423096,
0
],
[
0.639983057975769,
0,
0
],
... | {
"a": 8.910228729248047,
"b": 8.910228729248047,
"c": 6.090297222137451,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | RbS | general_inorganic | false | null | 1.5781 | 0 | -1.159465 | false | [
"sulfide"
] | null |
mp-9063 | [
"Se",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.31390538811683655,
0.5
],
[
0.6860945820808411,
0.6860945820808411,
0.5
],
[
0.31390538811683655,
0,
0.5
],
[
0,
0.648542046546936,
0
],
[
0.35145795345306396,
0.35145795345306396,
0
],
[
0.648542046546936,
0,
0
],
... | {
"a": 9.356228828430176,
"b": 9.356228828430176,
"c": 6.242452621459961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | RbSe | general_inorganic | false | null | 0.9245 | 0 | -1.164229 | false | null | null |
mp-9064 | [
"Rb",
"Te"
] | [
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.6523131728172302,
0,
0
],
[
0.3476868271827698,
0.3476868271827698,
0
],
[
0,
0.6523131728172302,
0
],
[
0.3173423707485199,
0,
0.5
],
[
0.6826576590538025,
0.6826576590538025,
0.5
],
[
0,
0.3173423707485199,
0.5
],
... | {
"a": 9.989609718322754,
"b": 9.989609718322754,
"c": 6.727691650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | RbTe | general_inorganic | false | null | 0.4374 | 0.000407 | -1.048317 | false | null | null |
mp-9268 | [
"K",
"Se"
] | [
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.64947110414505,
0,
0
],
[
0.35052889585494995,
0.35052889585494995,
0
],
[
0,
0.64947110414505,
0
],
[
0.31523725390434265,
0,
0.5
],
[
0.684762716293335,
0.684762716293335,
0.5
],
[
0,
0.31523725390434265,
0.5
],
[
... | {
"a": 8.936869621276855,
"b": 8.936869621276855,
"c": 6.054211616516113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | KSe | general_inorganic | false | null | 0.7039 | 0 | -1.167954 | false | null | null |
mp-972954 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6685105562210083,
0.6685105562210083,
0
],
[
0,
0,
0.5
],
[
0,
0.3314894437789917,
0
],
[
0.3314894437789917,
0,
0
]
] | {
"a": 5.4131693840026855,
"b": 5.4131693840026855,
"c": 5.007915019989014,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgCd2 | hard_negative | false | null | 0 | 0.052622 | -0.010466 | true | [
"metallic"
] | null |
mp-976128 | [
"Sc",
"Hf"
] | [
72,
72,
72,
72,
72,
21
] | 6 | 2 | [
[
0.6605330109596252,
0,
0
],
[
0,
0.6605330109596252,
0
],
[
0.33946695923805237,
0.33946695923805237,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 5.5614728927612305,
"b": 5.5614728927612305,
"c": 5.024499893188477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Hf5Sc | hard_negative | false | null | 0 | 0 | -0.002126 | true | [
"metallic"
] | null |
mp-977059 | [
"Mg",
"Pd"
] | [
12,
46,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6647854447364807,
0.6647854447364807,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.3352145552635193,
0
],
[
0.3352145552635193,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.826716899871826,
"b": 4.826716899871826,
"c": 4.510701656341553,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgPd5 | hard_negative | false | null | 0 | 0.002972 | -0.329241 | true | [
"metallic"
] | null |
mp-998917 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.7066274881362915,
0.5
],
[
0.2933724820613861,
0.2933724820613861,
0.5
],
[
0.7066274881362915,
0,
0.5
],
[
0,
0.36821913719177246,
0
],
[
0.6317808628082275,
0.6317808628082275,
0
],
[
0.36821913719177246,
0,
0
],
... | {
"a": 7.014963626861572,
"b": 7.014963626861572,
"c": 5.053092956542969,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | K2O2 | general_inorganic | false | null | 2.0834 | 0.025785 | -1.259174 | false | [
"oxide"
] | null |
mp-1014333 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16 | 2 | [
[
0.1379839926958084,
0.31671398878097534,
0.43373098969459534
],
[
0.3620159924030304,
0.6832860112190247,
0.9337310194969177
],
[
0.6379839777946472,
0.18328599631786346,
0.5662689805030823
],
[
0.8620160222053528,
0.8167139887809753,
0.06626900285482407... | {
"a": 4.325070858001709,
"b": 4.775567054748535,
"c": 9.125603675842285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | C3N | hard_negative | false | null | 0 | 0.660527 | 0.660527 | true | [
"metallic"
] | null |
mp-1016092 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 72 | 2 | [
[
0.06669799983501434,
0.023821000009775162,
0.6303640007972717
],
[
0.6724240183830261,
0.02554900012910366,
0.3564639985561371
],
[
0.814079999923706,
0.21999000012874603,
0.13665799796581268
],
[
0.5625190138816833,
0.23208700120449066,
0.63646501302719... | {
"a": 5.558363914489746,
"b": 12.740657806396484,
"c": 15.566043853759766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Re2O7 | general_inorganic | false | null | 2.7295 | 0 | -2.025868 | false | [
"oxide"
] | null |
mp-1073455 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.76630699634552,
0.9327939748764038,
0.6683290004730225
],
[
0.24906699359416962,
0.9753069877624512,
0.14060500264167786
],
[
0.7509329915046692,
0.47530698776245117,
0.35939499735832214
],
[
0.23369300365447998,
0.4327940046787262,
0.8316709995269775
... | {
"a": 5.988210201263428,
"b": 7.151876926422119,
"c": 9.800178527832031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | MgSi2 | hard_negative | false | null | 0 | 0.235934 | 0.181635 | true | [
"metallic"
] | null |
mp-10802 | [
"As",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.0965273305773735,
0.11110038310289383,
0.41590428352355957
],
[
0.5965273380279541,
0.38889962434768677,
0.5840957164764404
],
[
0.9034726619720459,
0.6111003756523132,
0.08409571647644043
],
[
0.4034726619720459,
0.8888996243476868,
0.9159042835235596... | {
"a": 6.622384548187256,
"b": 6.971806526184082,
"c": 12.153609275817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | RbAs | general_inorganic | false | null | 0.5879 | 0 | -0.417557 | false | null | null |
mp-1095694 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12 | 2 | [
[
0.00805365014821291,
0.7739527821540833,
0.6423007249832153
],
[
0.49194633960723877,
0.22604720294475555,
0.14230075478553772
],
[
0.9919463396072388,
0.27395281195640564,
0.8576992750167847
],
[
0.5080536603927612,
0.7260472178459167,
0.357699245214462... | {
"a": 4.3334503173828125,
"b": 6.932619094848633,
"c": 7.296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Ag2S | hard_negative | false | null | 0 | 0.025205 | -0.093169 | true | [
"sulfide",
"metallic"
] | null |
mp-1096957 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,... | 72 | 2 | [
[
0.1085980013012886,
0.8067610263824463,
0.8613460063934326
],
[
0.891402006149292,
0.3067609965801239,
0.6386539936065674
],
[
0.391402006149292,
0.1932390034198761,
0.3613460063934326
],
[
0.608597993850708,
0.6932389736175537,
0.13865399360656738
],
... | {
"a": 5.557330131530762,
"b": 9.009159088134766,
"c": 29.151277542114258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | CrN2 | hard_negative | false | null | 0.0619 | 0.352699 | -0.146759 | false | null | null |
mp-1102941 | [
"N",
"P"
] | [
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.49390700459480286,
0.7389410138130188,
0.6251350045204163
],
[
0.006093000061810017,
0.2610589861869812,
0.12513500452041626
],
[
0.5060930252075195,
0.2389409989118576,
0.8748649954795837
],
[
0.9939069747924805,
0.7610589861869812,
0.3748649954795837... | {
"a": 4.796738147735596,
"b": 4.79810905456543,
"c": 7.496135234832764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | PN2 | hard_negative | false | null | 0 | 0.43713 | 0.001688 | true | [
"metallic"
] | null |
mp-1106142 | [
"N",
"Br"
] | [
35,
35,
35,
35,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.17734700441360474,
0.21003100275993347,
0.016704000532627106
],
[
0.32265299558639526,
0.7899690270423889,
0.5167040228843689
],
[
0.8226529955863953,
0.7100309729576111,
0.4832960069179535
],
[
0.6773470044136047,
0.28996899724006653,
0.98329597711563... | {
"a": 6.599257946014404,
"b": 6.719629764556885,
"c": 7.236995220184326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | BrN4 | general_inorganic | false | null | 0.2604 | 0.777366 | 0.777366 | false | [
"halide"
] | null |
mp-1179144 | [
"O",
"Se"
] | [
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.8161699771881104,
0.03422499820590019,
0.11473000049591064
],
[
0.31617000699043274,
0.4657750129699707,
0.8852699995040894
],
[
0.6838300228118896,
0.9657750129699707,
0.6147300004959106
],
[
0.18382999300956726,
0.5342249870300293,
0.3852699995040893... | {
"a": 4.8074140548706055,
"b": 8.31197738647461,
"c": 8.79688835144043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SeO4 | hard_negative | false | null | 0 | 0.338145 | -0.377298 | true | [
"oxide",
"metallic"
] | null |
mp-1179728 | [
"F",
"Rb"
] | [
37,
37,
37,
37,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.885333776473999,
0.9838593006134033,
0.6307157874107361
],
[
0.614666223526001,
0.01614067517220974,
0.13071581721305847
],
[
0.11466622352600098,
0.4838593304157257,
0.8692842125892639
],
[
0.385333776473999,
0.5161406993865967,
0.36928418278694153
... | {
"a": 4.396489143371582,
"b": 6.939917087554932,
"c": 9.377374649047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | RbF3 | general_inorganic | false | null | 2.173 | 0.00256 | -1.811201 | false | [
"halide"
] | null |
mp-1180220 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5358669757843018,
0.48847100138664246,
0.38710299134254456
],
[
0.9641330242156982,
0.5115290284156799,
0.8871030211448669
],
[
0.46413299441337585,
0.9884709715843201,
0.11289700120687485
],
[
0.03586700186133385,
0.011528999544680119,
0.6128969788551... | {
"a": 3.5542759895324707,
"b": 4.588930130004883,
"c": 7.595226764678955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | NO | hard_negative | false | null | 0 | 0.544562 | 0.030298 | true | [
"oxide",
"metallic"
] | null |
mp-1180438 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.3204309940338135,
0.9934449791908264,
0.8302689790725708
],
[
0.8204309940338135,
0.5065550208091736,
0.169731006026268
],
[
0.6795690059661865,
0.4934450089931488,
0.6697310209274292
],
[
0.17956900596618652,
0.006554999854415655,
0.3302690088748932
... | {
"a": 2.9015390872955322,
"b": 9.635769844055176,
"c": 15.893013000488281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | NO6 | hard_negative | false | null | 0 | 0.368684 | 0.046636 | true | [
"oxide",
"metallic"
] | null |
mp-1181185 | [
"O",
"I"
] | [
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.7614730000495911,
0.31621798872947693,
0.33747899532318115
],
[
0.7385269999504089,
0.6837819814682007,
0.8374789953231812
],
[
0.26147300004959106,
0.18378199636936188,
0.6625210046768188
],
[
0.23852699995040894,
0.8162180185317993,
0.162521004676818... | {
"a": 4.747056007385254,
"b": 5.211089134216309,
"c": 8.726264953613281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | IO3 | hard_negative | false | null | 0 | 0.165587 | -0.496318 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1181222 | [
"H",
"Ge"
] | [
32,
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0.14860899746418,
0.508437991142273,
0.856141984462738
],
[
0.6486089825630188,
0.991562008857727,
0.14385800063610077
],
[
0.8513910174369812,
0.008438000455498695,
0.643858015537262
],
[
0.3513909876346588,
0.49156200885772705,
0.3561420142650604
],
... | {
"a": 4.844174861907959,
"b": 7.908875942230225,
"c": 8.732821464538574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | GeH4 | general_inorganic | false | null | 5.9261 | 0 | -0.035604 | false | null | null |
mp-1182269 | [
"Be",
"O"
] | [
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.8470450043678284,
0.6759970188140869,
0.1475919932126999
],
[
0.15295499563217163,
0.17599700391292572,
0.3524079918861389
],
[
0.34704500436782837,
0.8240029811859131,
0.8524079918861389
],
[
0.6529549956321716,
0.3240030109882355,
0.6475920081138611
... | {
"a": 3.713797092437744,
"b": 4.820568084716797,
"c": 6.305463790893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | BeO2 | general_inorganic | false | null | 3.237 | 0.487801 | -1.58077 | false | [
"oxide"
] | null |
mp-1183005 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5463529825210571,
0.028262000530958176,
0.14824500679969788
],
[
0.04635300114750862,
0.4717380106449127,
0.8517550230026245
],
[
0.4536469876766205,
0.5282620191574097,
0.3517549932003021
],
[
0.9536470174789429,
0.9717379808425903,
0.6482449769973755... | {
"a": 4.890783786773682,
"b": 6.672922134399414,
"c": 11.136314392089844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Ag2Se | general_inorganic | false | null | 1.7115 | 0.052264 | -0.081074 | false | null | null |
mp-1188662 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.847403883934021,
0.3418489992618561,
0.7049078941345215
],
[
0.652596116065979,
0.6581509709358215,
0.20490790903568268
],
[
0.1525961309671402,
0.8418490290641785,
0.7950921058654785
],
[
0.347403883934021,
0.15815098583698273,
0.29509207606315613
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"b": 6.219112873077393,
"c": 10.450517654418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | NaAs | general_inorganic | false | null | 0.5472 | 0.004072 | -0.515268 | false | null | null |
mp-1188944 | [
"N",
"Cl"
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17
] | 20 | 2 | [
[
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0.17014899849891663,
0.5067980289459229
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[
0.3470200002193451,
0.829850971698761,
0.0067980000749230385
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[
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0.9932019710540771
],
[
0.6529800295829773,
0.3298510015010834,
0.49320200085639954
... | {
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"b": 6.583767890930176,
"c": 6.853257179260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | N4Cl | general_inorganic | false | null | 0.2312 | 0.893344 | 0.893344 | false | [
"halide"
] | null |
mp-1190685 | [
"C",
"O"
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6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.3171280026435852,
0.5824480056762695
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[
0.004430999979376793,
0.8171280026435852,
0.9175519943237305
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[
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0.6828719973564148,
0.08244799822568893
],
[
0.49556899070739746,
0.1828719973564148,
0.4175519943237304... | {
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"c": 7.135733127593994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | CO2 | general_inorganic | false | null | 6.7524 | 0.510501 | -1.258223 | false | [
"oxide"
] | null |
mp-1193140 | [
"S",
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55,
55,
55,
55,
55,
55,
55,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.01738186925649643
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[
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[
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[
0.38681015372276306,
0.42232370376586914,
0.5173818469047546... | {
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"alpha": 90,
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"gamma": 90
} | 19 | Cs2S5 | general_inorganic | false | null | 1.8662 | 0 | -0.743681 | false | [
"sulfide"
] | null |
mp-1202960 | [
"O",
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51,
51,
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51,
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51,
51,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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0.7790359854698181,
0.984516978263855
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[
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0.7209640145301819,
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[
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0.48451700806617737
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[
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0.2790359854698181,
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... | {
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"c": 12.067858695983887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Sb2O3 | general_inorganic | false | null | 2.3373 | 0.032487 | -1.719251 | false | [
"oxide"
] | null |
mp-1203812 | [
"F",
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16,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 40 | 2 | [
[
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[
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0.5776423215866089,
0.26662328839302063
],
[
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[
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0.9223576784133911,
0.733376681804657
... | {
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"b": 6.756911754608154,
"c": 12.78942584991455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SF4 | general_inorganic | false | null | 4.9034 | 0.02661 | -1.703214 | false | [
"sulfide",
"halide"
] | null |
mp-1209240 | [
"O",
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16,
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16,
8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
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[
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[
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0.4145919978618622,
0.43738898634910583
... | {
"a": 6.683901786804199,
"b": 6.890562057495117,
"c": 8.555347442626953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SO5 | hard_negative | false | null | 0 | 0.429528 | -0.624351 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1210764 | [
"N",
"F"
] | [
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7,
7,
7,
7,
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7,
7,
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7,
7,
7,
7,
7,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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],
[
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[
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0.06478500366210938
],
[
0.6326169967651367,
0.008942999877035618,
0.564785003662109... | {
"a": 4.380955219268799,
"b": 7.846785068511963,
"c": 12.348252296447754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | N2F | hard_negative | false | null | 0 | 0.334428 | 0.168272 | true | [
"halide",
"metallic"
] | null |
mp-1212209 | [
"N",
"I"
] | [
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
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],
[
0.5332430005073547,
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[
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],
[
0.033243000507354736,
0.9896230101585388,
0.072082996368408... | {
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"b": 6.916322231292725,
"c": 8.681118965148926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | IN4 | hard_negative | false | null | 0 | 1.398983 | 1.136675 | true | [
"halide",
"metallic"
] | null |
mp-1219421 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
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0.4222109913825989,
0.48501598834991455
],
[
0.6354569792747498,
0.5777890086174011,
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[
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0.5149840116500854
],
[
0.13545699417591095,
0.9222109913825989,
0.0149839995428919... | {
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"b": 10.406953811645508,
"c": 12.225055694580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Si3O8 | hard_negative | false | null | 0.0706 | 0.572809 | -2.104963 | false | [
"oxide",
"silicate"
] | null |
mp-1396391 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.2325216382741928,
0.997331440448761,
0.9668897390365601
],
[
0.732521653175354,
0.502668559551239,
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[
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],
[
0.267478346824646,
0.002668580040335655,
0.46688973903656006
],... | {
"a": 5.213665962219238,
"b": 5.310830593109131,
"c": 7.679049491882324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | WO3 | general_inorganic | false | null | 1.4637 | 0.009209 | -2.181652 | false | [
"oxide"
] | null |
mp-1544557 | [
"F",
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] | [
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19,
19,
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19,
19,
19,
19,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
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],
[
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[
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],
[
0.08356479555368423,
0.7020643353462219,
0.129243865609169
]... | {
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"b": 7.370978355407715,
"c": 9.452186584472656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | KF3 | general_inorganic | false | null | 0.8685 | 0.012491 | -1.458084 | false | [
"halide"
] | null |
mp-16911 | [
"S",
"Rb"
] | [
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37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
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0.7099368572235107,
0.32442376017570496
],
[
0.9174841642379761,
0.7900631427764893,
0.6755762696266174
],
[
0.5825158357620239,
0.20993685722351074,
0.17557625472545624
],
[
0.08251585811376572,
0.29006314277648926,
0.824423730373382... | {
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"b": 6.81587028503418,
"c": 18.666383743286133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Rb2S5 | general_inorganic | false | null | 1.9539 | 0 | -0.95529 | false | [
"sulfide"
] | null |
mp-17146 | [
"S",
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] | [
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19,
19,
19,
19,
19,
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19,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.41384726762771606,
0.7290979027748108,
0.3334585130214691
],
[
0.9138472676277161,
0.7709020972251892,
0.6665415167808533
],
[
0.5861527323722839,
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],
[
0.08615273982286453,
0.2709020972251892,
0.8334584832191467
... | {
"a": 6.488950252532959,
"b": 6.639514446258545,
"c": 17.42228889465332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | K2S5 | general_inorganic | false | null | 1.9299 | 0 | -0.700579 | false | [
"sulfide"
] | null |
mp-1788 | [
"O",
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] | [
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33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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0.03298468142747879,
0.7156347632408142
],
[
0.38164347410202026,
0.4670153260231018,
0.2843652665615082
],
[
0.11835653334856033,
0.5329846739768982,
0.7843652367591858
],
[
0.6183565258979797,
0.9670153260231018,
0.21563473343849182... | {
"a": 4.6401801109313965,
"b": 8.540499687194824,
"c": 8.674662590026855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | As2O5 | general_inorganic | false | null | 1.426 | 0 | -1.55751 | false | [
"oxide"
] | null |
mp-18609 | [
"K",
"Se"
] | [
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19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
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],
[
0.3730427324771881,
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],
[
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],
[
0.6269572973251343,
0.9139713048934937,
0.00624246988445520... | {
"a": 6.756893157958984,
"b": 7.0158491134643555,
"c": 17.986549377441406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | K2Se5 | general_inorganic | false | null | 1.0284 | 0.29273 | -0.569201 | false | null | null |
mp-21858 | [
"O",
"U"
] | [
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.7836790084838867,
0.3780840039253235,
0.18426400423049927
],
[
0.2836790084838867,
0.12191600352525711,
0.8157359957695007
],
[
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0.8780840039253235,
0.31573599576950073
],
[
0.7163209915161133,
0.6219159960746765,
0.6842640042304993... | {
"a": 5.24846076965332,
"b": 5.5424370765686035,
"c": 7.568252086639404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | UO3 | general_inorganic | false | null | 1.9038 | 0.082978 | -3.529202 | false | [
"oxide"
] | null |
mp-23256 | [
"B",
"Cl"
] | [
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5,
5,
5,
5,
5,
5,
5,
5,
5,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 64 | 2 | [
[
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],
[
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0.43732699751853943,
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],
[
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],
[
0.013635000213980675,
0.9373270273208618,
0.8532530069351196... | {
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"b": 13.569226264953613,
"c": 14.588825225830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | BCl | general_inorganic | false | null | 0.9052 | 0.099478 | -0.595629 | false | [
"halide"
] | null |
mp-23280 | [
"Cl",
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] | [
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33,
33,
33,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
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0.698401153087616,
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],
[
0.5134799480438232,
0.801598846912384,
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],
[
0.9865200519561768,
0.19840116798877716,
0.7138814926147461
],
[
0.48652008175849915,
0.30159881711006165,
0.2861184775829315
... | {
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"b": 9.651586532592773,
"c": 11.656598091125488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | AsCl3 | general_inorganic | false | null | 3.9873 | 0 | -0.755686 | false | [
"halide"
] | null |
mp-27399 | [
"Br",
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] | [
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51,
51,
51,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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0.5027533173561096,
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],
[
0.7417314052581787,
0.9972466826438904,
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],
[
0.7582685947418213,
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0.024619100615382195
],
[
0.2582685947418213,
0.4972466826438904,
0.975380897521972... | {
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"b": 10.309709548950195,
"c": 12.865255355834961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SbBr3 | general_inorganic | false | null | 3.1343 | 0.005878 | -1.002811 | false | [
"halide"
] | null |
mp-27820 | [
"H",
"B"
] | [
5,
5,
5,
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5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1... | 136 | 2 | [
[
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[
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0.48277801275253296... | {
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"alpha": 90,
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"gamma": 90
} | 19 | B7H10 | general_inorganic | false | null | 2.5503 | 0.031992 | -0.062152 | false | null | null |
mp-28128 | [
"S",
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] | [
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16,
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16,
16,
16,
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17,
17,
17,
17,
17,
17,
17,
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17,
17,
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17,
17,
17,
17
] | 24 | 2 | [
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[
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0.6990190148353577,
0.80658799409866... | {
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"c": 16.82401466369629,
"alpha": 90,
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"gamma": 90
} | 19 | SCl2 | general_inorganic | false | null | 2.093 | 0.053359 | -0.115616 | false | [
"sulfide",
"halide"
] | null |
mp-28336 | [
"Li",
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] | [
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15,
15,
15,
15,
15,
15,
15,
15,
15
] | 40 | 2 | [
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[
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... | {
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} | 19 | Li3P7 | electrolyte_relevant | true | 12 | 1.832 | 0 | -0.426096 | false | [
"li",
"electrolyte_candidate"
] | null |
mp-28410 | [
"P",
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
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[
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[
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"alpha": 90,
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} | 19 | ThP7 | hard_negative | false | null | 0 | 0.039142 | -0.431458 | true | [
"metallic"
] | null |
mp-29172 | [
"F",
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] | [
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34,
34,
34,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
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[
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0.10281357169151306,
0.622818708419799... | {
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"alpha": 90,
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} | 19 | SeF4 | general_inorganic | false | null | 4.1424 | 0 | -1.760733 | false | [
"halide"
] | null |
mp-29174 | [
"Si",
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] | [
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14,
14,
14,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
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[
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[
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0.8362280130386353,
0.9892460107803345
],
[
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0.6637719869613647,
0.01075400039553642... | {
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"alpha": 90,
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"gamma": 90
} | 19 | SiCl2 | general_inorganic | false | null | 2.0151 | 0.060967 | -1.065518 | false | [
"halide"
] | null |
mp-30520 | [
"S",
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 19 | Tl2S5 | general_inorganic | false | null | 1.6679 | 0 | -0.498485 | false | [
"sulfide"
] | null |
mp-31272 | [
"O",
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[
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... | {
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"alpha": 90,
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} | 19 | P2O9 | general_inorganic | false | null | 3.0882 | 0.687678 | -0.870805 | false | [
"oxide",
"phosphate"
] | null |
mp-32684 | [
"H",
"Br"
] | [
1,
1,
1,
1,
35,
35,
35,
35
] | 8 | 2 | [
[
0.44636300206184387,
0.3731279969215393,
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[
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],
[
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0.8731279969215393,
0.827709019184112... | {
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"c": 6.254171848297119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | HBr | general_inorganic | false | null | 4.486 | 0.022642 | -0.49469 | false | [
"halide"
] | null |
mp-541055 | [
"Se",
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] | [
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55,
55,
55,
55,
55,
55,
55,
34,
34,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
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[
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"c": 19.059494018554688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Cs2Se5 | general_inorganic | false | null | 0.9618 | 0 | -0.732841 | false | null | null |
mp-542814 | [
"O",
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] | [
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14,
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14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
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],
[
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],
[
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],
[
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]... | {
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"b": 8.256516456604004,
"c": 26.43165397644043,
"alpha": 90,
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"gamma": 90
} | 19 | SiO2 | general_inorganic | false | null | 5.5504 | 0.007484 | -3.265347 | false | [
"oxide",
"silicate"
] | null |
mp-556961 | [
"O",
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14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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[
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],
[
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],
[
0.25069111585617065,
0.7564060091972351,
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... | {
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"c": 7.012609481811523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SiO2 | general_inorganic | false | null | 5.4877 | 0.008716 | -3.264115 | false | [
"oxide",
"silicate"
] | null |
mp-558226 | [
"H",
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1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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],
[
0.517362117767334,
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],
[
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],
[
0.06887436658143997,
0.21846090257167816,
0.47516965866088867... | {
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"c": 8.107202529907227,
"alpha": 90,
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"gamma": 90
} | 19 | H2O | general_inorganic | false | null | 5.776 | 0.011058 | -1.268945 | false | [
"oxide"
] | null |
mp-561224 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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],
[
0.2779456377029419,
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],
[
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],
[
0.7779456377029419,
0.4717024862766266,
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],... | {
"a": 4.740934371948242,
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"c": 7.673097133636475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | TeO2 | general_inorganic | false | null | 2.978 | 0.000839 | -1.494221 | false | [
"oxide"
] | null |
mp-561664 | [
"F",
"Te"
] | [
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52,
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9,
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9,
9,
9,
9,
9,
9,
9,
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9,
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9
] | 20 | 2 | [
[
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],
[
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],
[
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],
[
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... | {
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"c": 9.317123413085938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | TeF4 | general_inorganic | false | null | 4.0186 | 0 | -2.216336 | false | [
"halide"
] | null |
mp-562054 | [
"O",
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] | [
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54,
54,
54,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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],
[
0.21704800426959991,
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],
[
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0.8478699922561646
],
[
0.2829520106315613,
0.06007999926805496,
0.652130007743835... | {
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"b": 6.155029773712158,
"c": 8.250162124633789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | XeO3 | general_inorganic | false | null | 2.1312 | 0.956763 | 0.956763 | false | [
"oxide"
] | null |
mp-573514 | [
"Sb",
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] | [
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55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
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],
[
0.8251752257347107,
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],
[
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],
[
0.3251752257347107,
0.16336694359779358,
0.28292787075042725
... | {
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"b": 7.725712776184082,
"c": 13.460583686828613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | CsSb | general_inorganic | false | null | 0.5558 | 0 | -0.595108 | false | null | null |
mp-616407 | [
"N",
"O"
] | [
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7,
7,
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7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
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],
[
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],
[
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],
[
0.9280210137367249,
0.9985629916191101,
0.34404700994491577
... | {
"a": 5.207858085632324,
"b": 6.609929084777832,
"c": 8.776562690734863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | N2O3 | general_inorganic | false | null | 0.9366 | 0.17299 | -0.444127 | false | [
"oxide"
] | null |
mp-620372 | [
"Se",
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] | [
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37,
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37,
37,
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37,
34,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
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],
[
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],
[
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],
[
0.880021333694458,
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... | {
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"b": 7.233382701873779,
"c": 18.40915870666504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Rb2Se5 | general_inorganic | false | null | 0.8361 | 0.190124 | -0.581436 | false | null | null |
mp-643432 | [
"H",
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] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16 | 2 | [
[
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],
[
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],
[
0.6277574300765991,
0.01684493012726307,
0.9500981569290161
],
[
0.3722425699234009,
0.5168449282646179,
0.5499018430709839
... | {
"a": 3.4583654403686523,
"b": 5.688997745513916,
"c": 5.805126190185547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | H3N | general_inorganic | false | null | 4.4529 | 0.003827 | -0.345092 | false | null | null |
mp-685014 | [
"Br",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 80 | 2 | [
[
0.773061990737915,
0.8237919807434082,
0.7483649849891663
],
[
0.785631000995636,
0.5113149881362915,
0.24678300321102142
],
[
0.8606789708137512,
0.19476300477981567,
0.6690959930419922
],
[
0.866428017616272,
0.19339300692081451,
0.8352490067481995
]... | {
"a": 13.236989974975586,
"b": 13.405726432800293,
"c": 16.784812927246094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | In2Br3 | general_inorganic | false | null | 2.0644 | 0 | -1.068963 | false | [
"halide"
] | null |
mp-713 | [
"K",
"As"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.8323311805725098,
0.35179558396339417,
0.7124338150024414
],
[
0.33233121037483215,
0.14820441603660583,
0.287566214799881
],
[
0.16766880452632904,
0.8517956137657166,
0.7875661849975586
],
[
0.6676688194274902,
0.6482043862342834,
0.2124338001012802
... | {
"a": 6.447963714599609,
"b": 6.709519863128662,
"c": 11.645045280456543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | KAs | general_inorganic | false | null | 0.6695 | 0 | -0.437546 | false | null | null |
mp-734430 | [
"O",
"Se"
] | [
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.12998299300670624,
0.9768610000610352,
0.11630400270223618
],
[
0.6299830079078674,
0.5231389999389648,
0.8836960196495056
],
[
0.37001699209213257,
0.023138999938964844,
0.6163039803504944
],
[
0.8700169920921326,
0.47686100006103516,
0.38369598984718... | {
"a": 5.581689834594727,
"b": 6.126338005065918,
"c": 9.452005386352539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SeO3 | general_inorganic | false | null | 2.1966 | 0.166847 | -0.727458 | false | [
"oxide"
] | null |
mp-734819 | [
"F",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 56 | 2 | [
[
0.8864290118217468,
0.7802730202674866,
0.7859200239181519
],
[
0.6135709881782532,
0.21972699463367462,
0.28591999411582947
],
[
0.3864290118217468,
0.7197269797325134,
0.21408000588417053
],
[
0.11357100307941437,
0.2802729904651642,
0.7140799760818481... | {
"a": 7.643305778503418,
"b": 10.387078285217285,
"c": 12.736035346984863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SbF6 | hard_negative | false | null | 0 | 0.064707 | -2.188723 | true | [
"halide",
"metallic"
] | null |
mp-7440 | [
"Na",
"P"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.8457413911819458,
0.33628401160240173,
0.7157617807388306
],
[
0.3457413911819458,
0.16371600329875946,
0.28423818945884705
],
[
0.1542586237192154,
0.8362839818000793,
0.7842382192611694
],
[
0.6542586088180542,
0.6637160181999207,
0.21576179563999176... | {
"a": 5.582461833953857,
"b": 6.000758647918701,
"c": 10.053715705871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | NaP | general_inorganic | false | null | 0.8684 | 0 | -0.499863 | false | null | null |
mp-7444 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.8290740847587585,
0.34924861788749695,
0.7110969424247742
],
[
0.32907411456108093,
0.15075136721134186,
0.28890302777290344
],
[
0.17092590034008026,
0.8492486476898193,
0.7889030575752258
],
[
0.6709259152412415,
0.6507513523101807,
0.211096972227096... | {
"a": 7.263206958770752,
"b": 7.387760639190674,
"c": 12.965826988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | RbSb | general_inorganic | false | null | 0.5423 | 0.001018 | -0.514118 | false | null | null |
mp-7456 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.264899879693985,
0.005363329779356718,
0.622918426990509
],
[
0.7648999094963074,
0.4946366846561432,
0.37708157300949097
],
[
0.7351000905036926,
0.5053633451461792,
0.877081573009491
],
[
0.23510012030601501,
0.9946366548538208,
0.12291842699050903
... | {
"a": 4.901675224304199,
"b": 5.16349983215332,
"c": 8.427629470825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | SnF2 | general_inorganic | false | null | 3.2629 | 0.005287 | -2.37067 | false | [
"halide"
] | null |
mp-7595 | [
"F",
"Ge"
] | [
32,
32,
32,
32,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.2580210566520691,
0.9879388809204102,
0.6241483092308044
],
[
0.7580210566520691,
0.5120611190795898,
0.37585169076919556
],
[
0.7419789433479309,
0.48793888092041016,
0.8758516907691956
],
[
0.24197892844676971,
0.01206113025546074,
0.1241483017802238... | {
"a": 4.691600322723389,
"b": 5.00209379196167,
"c": 8.070182800292969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | GeF2 | general_inorganic | false | null | 4.0597 | 0.006356 | -2.15415 | false | [
"halide"
] | null |
mp-765621 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.31154438853263855,
0.1065443903207779,
0.5947386622428894
],
[
0.8115444183349609,
0.3934556245803833,
0.4052613377571106
],
[
0.18845559656620026,
0.8934556245803833,
0.0947386622428894
],
[
0.6884555816650391,
0.6065443754196167,
0.9052613377571106
... | {
"a": 4.878727912902832,
"b": 5.37688684463501,
"c": 13.056594848632812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | VF5 | general_inorganic | false | null | 3.0907 | 0.007154 | -2.833872 | false | [
"halide"
] | null |
mp-776160 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8851450085639954,
0.03077399916946888,
0.7177249789237976
],
[
0.6168720126152039,
0.33979499340057373,
0.592848002910614
],
[
0.11687199771404266,
0.16020500659942627,
0.407151997089386
],
[
0.38514500856399536,
0.46922600269317627,
0.28227499127388
... | {
"a": 4.987668037414551,
"b": 9.047493934631348,
"c": 9.28535270690918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Cr2O5 | general_inorganic | false | null | 0.516 | 0.057399 | -1.72246 | false | [
"oxide"
] | null |
mp-776896 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8887546062469482,
0.0309154000133276,
0.7171602845191956
],
[
0.6118404865264893,
0.34427693486213684,
0.5990303158760071
],
[
0.11184047907590866,
0.15572306513786316,
0.4009696841239929
],
[
0.38875457644462585,
0.46908459067344666,
0.282839715480804... | {
"a": 5.319362640380859,
"b": 9.646285057067871,
"c": 9.93537712097168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | Nb2O5 | general_inorganic | false | null | 2.5226 | 0.059221 | -2.974984 | false | [
"oxide"
] | null |
mp-1181500 | [
"Ge",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.667143702507019,
0.667143702507019,
0.5
],
[
0.33285629749298096,
0,
0.5
],
[
0,
0.33285629749298096,
0.5
],
[
0.667143702507019,
0.667143702507019,
0
],
[
0.33285629749298096,
0,
0
],
[
0,
0.33285629749298096,
0
],
... | {
"a": 6.884782314300537,
"b": 6.884782314300537,
"c": 8.280887603759766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | Dy3Ge5 | hard_negative | false | null | 0 | 0.002114 | -0.777343 | true | [
"metallic"
] | null |
mp-1187292 | [
"Ge",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.3329870104789734,
0,
0.5
],
[
0.6670129895210266,
0.6670129895210266,
0.5
],
[
0,
0.3329870104789734,
0.5
],
[
0,
0.3329870104789734,
0
],
[
0.6670129895210266,
0.6670129895210266,
0
],
[
0.3329870104789734,
0,
0
],
... | {
"a": 6.904938697814941,
"b": 6.904938697814941,
"c": 8.328045845031738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | Tb3Ge5 | hard_negative | false | null | 0 | 0.001611 | -0.795284 | true | [
"metallic"
] | null |
mp-2779 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.6057720184326172,
0.6782810091972351,
0.12102600187063217
],
[
0.6782810091972351,
0.6057720184326172,
0.8789740204811096
],
[
0.07250899821519852,
0.3942280113697052,
0.12102600187063217
],
[
0.3217189908027649,
0.9274910092353821,
0.12102600187063217... | {
"a": 5.895939350128174,
"b": 5.895939350128174,
"c": 11.420514106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | FeS | hard_negative | false | null | 0 | 0.299532 | -0.457909 | true | [
"sulfide",
"metallic"
] | null |
mp-30650 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 18 | 2 | [
[
0.02366555668413639,
0.6254806518554688,
0.75
],
[
0.37451931834220886,
0.3981848955154419,
0.75
],
[
0.6018151044845581,
0.9763344526290894,
0.75
],
[
0.9763344526290894,
0.6018151044845581,
0.25
],
[
0.3981848955154419,
0.37451931834220886,... | {
"a": 7.648648262023926,
"b": 7.648648262023926,
"c": 6.983072757720947,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | Mg2Ga | hard_negative | false | null | 0 | 0 | -0.116661 | true | [
"metallic"
] | null |
mp-569320 | [
"Ge",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.3328719139099121,
0,
0
],
[
0.3328719139099121,
0,
0.5
],
[
0,
0.3328719139099121,
0.5
],
[
0,
0.3328719139099121,
0
],
[
0.6671280860900879,
0.6671280860900879,
0
],
[
0.6671280860900879,
0.6671280860900879,
0.5
],
... | {
"a": 6.99359130859375,
"b": 6.99359130859375,
"c": 8.504313468933105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | Sm3Ge5 | hard_negative | false | null | 0 | 0.000201 | -0.743529 | true | [
"metallic"
] | null |
mp-849689 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.3272320032119751,
0.9931169748306274,
0.12481100112199783
],
[
0.3272320032119751,
0.9931169748306274,
0.37518900632858276
],
[
0.006883000023663044,
0.33411499857902527,
0.12481100112199783
],
[
0.006883000023663044,
0.33411499857902527,
0.37518900632... | {
"a": 5.307862758636475,
"b": 5.307862758636475,
"c": 10.604470252990723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | FeO | general_inorganic | false | null | 1.161 | 0.103799 | -1.37772 | false | [
"oxide"
] | null |
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