material_id stringlengths 4 10 | structure stringlengths 81 16.5k | energy_above_hull float64 -0 9.71 | formation_energy_per_atom float64 -5.15 8.99 | is_stable bool 2
classes | band_gap float64 0 17.9 | is_metal bool 2
classes | efermi float64 -14.02 19.4 ⌀ | bulk_modulus stringlengths 5 85 ⌀ | shear_modulus stringlengths 4 75 ⌀ | homogeneous_poisson float64 -179.36 82.9 ⌀ | description stringlengths 152 69.2k | formula_pretty stringlengths 1 25 | thermal_expansion_300k float64 -0.06 0.02 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1195290 | P1
14.26950190 15.26907465 26.20706986
90 90 92.6498
Ga 1 0.76300468 0.85970356 0.81274981
Ga 1 0.23699532 0.64029644 0.31274981
Ga 1 0.23699532 0.14029644 0.18725019
Ga 1 0.76300468 0.35970356 0.68725019
Ga 1 0.74277702 0.70933450 0.45709614
Ga 1 0.25722298 0.79066550 0.95709614
Ga 1 0.25722298 0.29066550 0.54290386
G... | 0.091203 | -0.47639 | false | 3.1282 | false | -1.306221 | null | null | null | Si₅P₁₀H₃₆(C₃N)₄Ga₂Cl₇GaCl₄ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four Ga₂Cl₇ clusters, four GaCl₄ clusters, and four Si₅P₁₀H₃₆(C₃N)₄ clusters. In each Ga₂Cl₇ cluster, there are two inequivalent Ga sites. In the first Ga site,... | Ga3Si5P10H36C12N4Cl11 | null |
mp-1195359 | P1
13.26043584 13.26094371 18.81905721
90 90 94.2964
Er 1 0.15149676 0.21395421 0.25409180
Er 1 0.65149676 0.71395421 0.24590820
Er 1 0.84850324 0.78604579 0.74590820
Er 1 0.34850324 0.28604579 0.75409180
H 1 0.34562383 0.10759240 0.23509803
H 1 0.84562383 0.60759240 0.26490197
H 1 0.65437617 0.89240760 0.76490197
H 1 ... | 0.259036 | -1.582657 | false | 5.6331 | false | -1.336073 | null | null | null | ErN₃H₁₀S₆O₁₇(CF₃)₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of twenty-four CF₃ clusters and four ErN₃H₁₀S₆O₁₇ clusters. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths... | ErH10C6S6N3O17F18 | null |
mp-1195523 | P1
13.25633809 13.22783119 18.78886748
90 90 94.4554
Tb 1 0.15136627 0.21259489 0.25383906
Tb 1 0.65136627 0.71259489 0.24616094
Tb 1 0.84863373 0.78740511 0.74616094
Tb 1 0.34863373 0.28740511 0.75383906
H 1 0.34743907 0.10458397 0.23210799
H 1 0.84743907 0.60458397 0.26789201
H 1 0.65256093 0.89541603 0.76789201
H 1 ... | 0.258062 | -1.583313 | false | 5.6823 | false | -1.290715 | null | null | null | TbN₃H₁₀S₆O₁₇(CF₃)₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of twenty-four CF₃ clusters and four TbN₃H₁₀S₆O₁₇ clusters. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths... | TbH10C6S6N3O17F18 | null |
mp-1195729 | P1
8.60898400 9.16356400 18.76149353
63.1158 90 90
Mn 1 0.82430400 0.52761500 0.37218000
Mn 1 0.67569600 0.52761500 0.87218000
Mn 1 0.17569600 0.47238500 0.62782000
Mn 1 0.32430400 0.47238500 0.12782000
B 1 0.03927600 0.83871200 0.32733800
B 1 0.46072400 0.83871200 0.82733800
B 1 0.96072400 0.16128800 0.67266200
B 1 0.... | 0.001518 | -1.879331 | false | 4.4006 | false | 1.281605 | null | null | null | MnB₂P₃NH₆O₁₃ClNH₄ crystallizes in the monoclinic P2₁/c space group. The structure consists of four NH₄ clusters inside a MnB₂P₃NH₆O₁₃Cl framework. In each NH₄ cluster, N³⁻ is bonded in a tetrahedral geometry to four H¹⁺ atoms. There are a spread of N-H bond distances ranging from 1.03-1.05 Å. There are four inequivalen... | MnB2P3H10N2ClO13 | null |
mp-1196358 | P1
9.37985258 10.70534101 25.57610329
91.2825 90 90
P 1 0.50689118 0.65739975 0.13129541
P 1 0.00689118 0.34260025 0.36870459
P 1 0.49310882 0.34260025 0.86870459
P 1 0.99310882 0.65739975 0.63129541
H 1 0.37067741 0.57634328 0.19093757
H 1 0.87067741 0.42365672 0.30906243
H 1 0.62932259 0.42365672 0.80906243
H 1 0.129... | 0.144202 | -0.197695 | false | 3.1747 | false | -0.941711 | null | null | null | Pt₂C₉PNH₂₈I₂CH₂Cl₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four CH₂Cl₂ clusters and four Pt₂C₉PNH₂₈I₂ clusters. In each CH₂Cl₂ cluster, C+3.20- is bonded in a tetrahedral geometry to two H¹⁺ and two Cl¹⁻ atoms. Both C-H bond le... | PH30Pt2C10I2NCl2 | null |
mp-1196568 | P1
13.33983732 13.29489776 18.91311695
90 90 94.5658
Sm 1 0.15080128 0.21234634 0.25313782
Sm 1 0.65080128 0.71234634 0.24686218
Sm 1 0.84919872 0.78765366 0.74686218
Sm 1 0.34919872 0.28765366 0.75313782
H 1 0.34846104 0.10264237 0.23172024
H 1 0.84846104 0.60264237 0.26827976
H 1 0.65153896 0.89735763 0.76827976
H 1 ... | 0.257811 | -1.582218 | false | 5.6815 | false | -1.406056 | null | null | null | SmN₃H₁₀S₆O₁₇(CF₃)₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of twenty-four CF₃ clusters and four SmN₃H₁₀S₆O₁₇ clusters. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths... | SmH10C6S6N3O17F18 | null |
mp-1197294 | P1
13.32152214 16.19709961 16.88920803
115.843 90 90
Al 1 0.41022387 0.37645519 0.11433452
Al 1 0.91022387 0.62354481 0.38566548
Al 1 0.58977613 0.62354481 0.88566548
Al 1 0.08977613 0.37645519 0.61433452
Al 1 0.40681485 0.86194696 0.62637327
Al 1 0.90681485 0.13805304 0.87362673
Al 1 0.59318515 0.13805304 0.37362673
A... | 0.124437 | -0.755413 | false | 3.6074 | false | -1.540774 | null | null | null | AlSiC₃PNH₉Cl₆ is Indium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of eight AlSiC₃PNH₉Cl₆ clusters. Al³⁺ is bonded to one N³⁻ and three Cl¹⁻ atoms to form AlNCl₃ tetrahedra that share a cornercorner with one SiC₃N tetrahedra and a cornercorner ... | AlSiPH9C3NCl6 | null |
mp-1198363 | P1
15.12084000 8.11668200 12.96635760
59.7027 90 90
K 1 0.19156000 0.71079200 0.24313200
K 1 0.30844000 0.71079200 0.74313200
K 1 0.80844000 0.28920800 0.75686800
K 1 0.69156000 0.28920800 0.25686800
K 1 0.12406100 0.31131100 0.11244400
K 1 0.37593900 0.31131100 0.61244400
K 1 0.87593900 0.68868900 0.88755600
K 1 0.624... | 0.085278 | -1.740834 | false | 1.6629 | false | -0.407383 | null | null | null | K₂UC₄NH₄SO₁₀ crystallizes in the monoclinic P2₁/c space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.77-2.95 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 6-coordinate geometry to si... | K2UH4C4SNO10 | null |
mp-1198405 | P1
14.96292600 7.87291200 7.70433129
90 91.5504 90
Na 1 0.96623300 0.30978500 0.06414500
Na 1 0.03376700 0.80978500 0.43585500
Na 1 0.03376700 0.69021500 0.93585500
Na 1 0.96623300 0.19021500 0.56414500
Cu 1 0.47687000 0.19853700 0.07151100
Cu 1 0.52313000 0.69853700 0.42848900
Cu 1 0.52313000 0.80146300 0.92848900
Cu ... | 0.191535 | -1.274229 | false | 0.8129 | false | 1.154496 | null | null | null | NaH₂SO₄CuCPH₄O₄CH₂ crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of four CH₂ clusters; one CuCPH₄O₄ sheet oriented in the (0, 0, 1) direction; and one NaH₂SO₄ sheet oriented in the (0, 0, 1) direction. In each CH₂ cluster, C²⁻ is bonded in a distorted water-like geometr... | NaCuPH8C2SO8 | null |
mp-1199092 | P1
4.80013147 8.22971635 16.09645400
90 90 105.849
Zn 1 0.57952200 0.17219000 0.17908500
Zn 1 0.92047800 0.32781000 0.67908500
Zn 1 0.42047800 0.82781000 0.82091500
Zn 1 0.07952200 0.67219000 0.32091500
P 1 0.95968800 0.91446900 0.16659400
P 1 0.54031200 0.58553100 0.66659300
P 1 0.04031200 0.08553100 0.83340700
P 1 0.... | 0.050041 | -1.223174 | false | 4.6314 | false | 4.009446 | null | null | null | ZnCPNH₅O₃Cl crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of two ZnCPNH₅O₃Cl sheets oriented in the (0, 1, 0) direction. Zn²⁺ is bonded to three O²⁻ and one Cl¹⁻ atom to form ZnClO₃ tetrahedra that share corners with three equivalent PCO₃ tetrahedra. There are a spread ... | ZnPH5CNClO3 | null |
mp-1199984 | P1
10.57193847 17.49963342 18.41870779
90 93.073 90
B 1 0.23213334 0.86084139 0.89909469
B 1 0.73213334 0.63915861 0.39909469
B 1 0.76786666 0.13915861 0.10090531
B 1 0.26786666 0.36084139 0.60090531
B 1 0.15268849 0.81747524 0.97226311
B 1 0.65268849 0.68252476 0.47226311
B 1 0.84731151 0.18252476 0.02773689
B 1 0.347... | 0.051538 | -0.394734 | false | 2.2123 | false | 0.703 | null | null | null | (BI)₆C₃H₉SB₅CNH₂I₄F is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four B₅CNH₂I₄F clusters, twenty-four BI clusters, and four C₃H₉S clusters. In each B₅CNH₂I₄F cluster, there are two inequivalent B²⁺ sites. In the first B²⁺ site, B²⁺ ... | B11H11C4SI10NF | null |
mp-1200682 | P1
6.53879200 11.65942600 25.55671475
90 96.6782 90
Ag 1 0.62147100 0.11998100 0.99107400
Ag 1 0.37852900 0.61998100 0.50892600
Ag 1 0.37852900 0.88001900 0.00892600
Ag 1 0.62147100 0.38002000 0.49107400
H 1 0.05963000 0.13858100 0.87029600
H 1 0.94037000 0.63858100 0.62970400
H 1 0.94037000 0.86141900 0.12970400
H 1 0... | 0.023632 | -0.473943 | false | 3.103 | false | -0.141986 | null | null | null | AgC₃H₁₂(N₂S)₃CN₂H₄SH₂OBr is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two AgC₃H₁₂(N₂S)₃ clusters, four Br clusters, four CN₂H₄S clusters, and four H₂O clusters. In each AgC₃H₁₂(N₂S)₃ cluster, Ag¹⁺ is bonded to four S²⁻ atoms to form... | AgH18C4S4BrN8O | null |
mp-1200735 | P1
7.79359100 9.71725900 11.52729679
68.1756 90 90
K 1 0.78757200 0.44373000 0.64200400
K 1 0.28757200 0.55627000 0.85799600
K 1 0.21242800 0.55627000 0.35799600
K 1 0.71242800 0.44373000 0.14200400
Hg 1 0.50000000 0.00000000 0.00000000
Hg 1 0.00000000 0.00000000 0.50000000
H 1 0.38417500 0.30311000 0.63383800
H 1 0.88... | 0.230567 | -0.371269 | false | 3.1651 | false | -2.575578 | null | null | null | PtK₂HgC₆H₄(N₃O)₂ crystallizes in the monoclinic P2₁/c space group. The structure consists of two Pt clusters inside a K₂HgC₆H₄(N₃O)₂ framework. In each Pt cluster, Pt⁴⁺ is bonded in a 4-coordinate geometry to atoms. In the K₂HgC₆H₄(N₃O)₂ framework, K¹⁺ is bonded in a 5-coordinate geometry to four N³⁻ and one O²⁻ atom.... | K2HgH4PtC6(N3O)2 | null |
mp-1201024 | P1
10.02182600 9.62480900 18.22168187
72.2396 90 90
Sb 1 0.71912600 0.22390000 0.53988700
Sb 1 0.78087400 0.22390000 0.03988700
Sb 1 0.28087400 0.77610000 0.46011300
Sb 1 0.21912600 0.77610000 0.96011300
Sb 1 0.95285300 0.14298400 0.66792600
Sb 1 0.54714700 0.14298400 0.16792600
Sb 1 0.04714700 0.85701600 0.33207400
Sb... | 0.144971 | -1.519248 | false | 2.5456 | false | -1.358127 | null | null | null | CF₃Sb₂HSO₅Cl₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four CF₃ clusters and four Sb₂HSO₅Cl₆ clusters. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. There is one shorter (1.34 Å) and ... | Sb2HCSCl6O5F3 | null |
mp-1201707 | P1
10.45981300 8.95602200 18.93820003
65.3365 90 90
Fe 1 0.68406200 0.42904300 0.80082900
Fe 1 0.81593800 0.42904300 0.30082900
Fe 1 0.31593800 0.57095700 0.19917100
Fe 1 0.18406200 0.57095700 0.69917100
Fe 1 0.84696200 0.80225400 0.76866600
Fe 1 0.65303800 0.80225400 0.26866600
Fe 1 0.15303800 0.19774600 0.23133400
Fe... | 0.334894 | -1.323304 | false | 0.2509 | false | -0.307459 | null | null | null | (Fe₃(PO₄)₃F₂)₂(CH₃NH₃)₄O₂ crystallizes in the monoclinic P2₁/c space group. The structure consists of eight CH₃NH₃ clusters and four O₂ clusters inside a Fe₃(PO₄)₃F₂ framework. In four of the CH₃NH₃ clusters, C²⁻ is bonded in a tetrahedral geometry to one N³⁻ and three H¹⁺ atoms. The C-N bond length is 1.49 Å. All C-H ... | Fe3P3H12C2N2O13F2 | null |
mp-1202301 | P1
25.11282400 8.74713500 8.82098467
76.1392 90 90
P 1 0.33789000 0.98571900 0.02429500
P 1 0.83789000 0.51428100 0.97570500
P 1 0.66211000 0.01428100 0.97570500
P 1 0.16211000 0.48571900 0.02429500
H 1 0.48942000 0.04618600 0.65924100
H 1 0.98942000 0.45381400 0.34075900
H 1 0.51058000 0.95381400 0.34075900
H 1 0.0105... | 0.003481 | -0.833189 | false | 3.2089 | false | -1.437837 | null | null | null | PtC₆H₁₈S₃ClPF₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four PF₆ clusters and four PtC₆H₁₈S₃Cl clusters. In each PF₆ cluster, P⁵⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. There are a spread of P-F bond distances ran... | PH18PtC6S3ClF6 | null |
mp-1202543 | P1
8.19853098 12.08353228 13.98281642
98.5004 90 90
Na 1 0.50271456 0.64350514 0.98495820
Na 1 0.00271456 0.35649486 0.51504180
Na 1 0.49728544 0.35649486 0.01504180
Na 1 0.99728544 0.64350514 0.48495820
H 1 0.72869126 0.69258485 0.24315907
H 1 0.22869126 0.30741515 0.25684093
H 1 0.27130874 0.30741515 0.75684093
H 1 0... | 0.220125 | -0.608053 | false | 0.069 | false | 0.565055 | null | null | null | NaRuS₂(OCl₂)₂(CH₃)₄ crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of sixteen CH₃ clusters and two NaRuS₂(OCl₂)₂ sheets oriented in the (0, 0, 1) direction. In four of the CH₃ clusters, C²⁻ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. There is one sh... | NaH12RuC4S2(Cl2O)2 | null |
mp-1202667 | P1
10.43517948 13.81536008 15.01705520
90 100.643 90
Ni 1 0.00674671 0.29043357 0.27946192
Ni 1 0.50674671 0.20956643 0.77946192
Ni 1 0.99325329 0.70956643 0.72053808
Ni 1 0.49325329 0.79043357 0.22053808
P 1 0.95855348 0.08750729 0.20413443
P 1 0.45855348 0.41249271 0.70413443
P 1 0.04144652 0.91249271 0.79586557
P 1 ... | 0.055625 | -0.423505 | false | 1.835 | false | 0.730073 | null | null | null | NiC₂P₂H₄(S₂O)₂(CH₃)₄(CH₃NH₂)₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of sixteen CH₃ clusters, eight CH₃NH₂ clusters, and four NiC₂P₂H₄(S₂O)₂ clusters. In each CH₃ cluster, C+2.50- is bonded in a trigonal non-coplanar geometry to ... | NiP2H26C8S4(NO)2 | null |
mp-1203521 | P1
6.16929800 11.83427800 10.89403005
90 93.926 90
Cd 1 0.00000000 0.00000000 0.00000000
Cd 1 0.00000000 0.50000000 0.50000000
Re 1 0.48540200 0.77923300 0.94178400
Re 1 0.51459800 0.27923300 0.55821600
Re 1 0.51459800 0.22076700 0.05821600
Re 1 0.48540200 0.72076700 0.44178400
H 1 0.62574300 0.04162700 0.34947800
H 1 ... | 0.089464 | -1.089039 | false | 2.7768 | false | 2.033907 | null | null | null | Re₂CdC₂H₈S₂(NO₂)₄ crystallizes in the monoclinic P2₁/c space group. The structure is one-dimensional and consists of two Re₂CdC₂H₈S₂(NO₂)₄ ribbons oriented in the (1, 0, 0) direction. Re⁷⁺ is bonded to four O²⁻ atoms to form ReO₄ tetrahedra that share corners with two equivalent CdS₂O₄ octahedra. The corner-sharing oct... | CdRe2H8C2S2(NO2)4 | null |
mp-1204316 | P1
9.43004800 12.45074500 14.43319610
90 115.699 90
H 1 0.10197700 0.95712300 0.37416100
H 1 0.10197700 0.54287700 0.87416100
H 1 0.89802300 0.04287700 0.62583900
H 1 0.89802300 0.45712300 0.12583900
H 1 0.26924000 0.87319200 0.39617800
H 1 0.26924000 0.62680800 0.89617800
H 1 0.73076000 0.12680800 0.60382200
H 1 0.730... | 0.361311 | -0.505367 | false | 1.8301 | false | 1.463119 | null | null | null | (CH₃)₄RuNS₂(OCl)₃ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of sixteen CH₃ clusters and four RuNS₂(OCl)₃ clusters. In each CH₃ cluster, C²⁻ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. There is one shorter (1.09... | H12RuC4S2N(ClO)3 | null |
mp-1204443 | P1
25.03111300 8.72195900 8.96830524
75.6363 90 90
P 1 0.33705500 0.99373500 0.02791300
P 1 0.83705500 0.50626500 0.97208700
P 1 0.66294500 0.00626500 0.97208700
P 1 0.16294500 0.49373500 0.02791300
H 1 0.48708700 0.04454000 0.66974500
H 1 0.98708700 0.45546000 0.33025500
H 1 0.51291300 0.95546000 0.33025500
H 1 0.0129... | 0 | -0.822073 | true | 3.0185 | false | -1.308143 | null | null | null | PtC₆H₁₈S₃BrPF₆ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four PF₆ clusters and four PtC₆H₁₈S₃Br clusters. In each PF₆ cluster, P⁵⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. There are a spread of P-F bond distances ran... | PH18PtC6S3BrF6 | null |
mp-1210293 | P1
9.86857100 7.09324700 10.91350612
72.1103 90 90
Na 1 0.87904000 0.66312300 0.42572200
Na 1 0.12096000 0.33687700 0.57427800
Na 1 0.37904000 0.33687700 0.07427800
Na 1 0.62096000 0.66312300 0.92572200
Ca 1 0.60850900 0.47473700 0.30186500
Ca 1 0.39149100 0.52526300 0.69813500
Ca 1 0.10850900 0.52526300 0.19813500
Ca ... | 0 | -3.182862 | true | 2.4152 | false | 2.747172 | null | null | null | NaCaTiMnSi₂O₈F is Esseneite-derived structured and crystallizes in the monoclinic P2₁/c space group. Na¹⁺ is bonded in a 6-coordinate geometry to four O²⁻ and two equivalent F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.40-2.54 Å. There is one shorter (2.26 Å) and one longer (2.38 Å) Na-F bond len... | NaCaTiMnSi2O8F | null |
mp-1210421 | P1
10.05266200 7.28162200 10.94875322
71.9672 90 90
Na 1 0.88275000 0.66208800 0.42827800
Na 1 0.11725000 0.33791200 0.57172200
Na 1 0.38275000 0.33791200 0.07172200
Na 1 0.61725000 0.66208800 0.92827800
Ca 1 0.60704400 0.47462800 0.30416100
Ca 1 0.39295600 0.52537200 0.69583900
Ca 1 0.10704400 0.52537200 0.19583900
Ca... | 0.006331 | -3.169475 | false | 3.7187 | false | 6.337453 | null | null | null | NaCaZrFeSi₂O₈F is Esseneite-derived structured and crystallizes in the monoclinic P2₁/c space group. Na¹⁺ is bonded in a 6-coordinate geometry to four O²⁻ and two equivalent F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.44-2.66 Å. There is one shorter (2.27 Å) and one longer (2.37 Å) Na-F bond len... | NaCaZrFeSi2O8F | null |
mp-1212071 | P1
7.30482200 11.79814891 14.53494714
93.6711 90 90
K 1 0.84882400 0.54429700 0.64557100
K 1 0.15117600 0.45570300 0.35442900
K 1 0.34882400 0.45570300 0.85442900
K 1 0.65117600 0.54429700 0.14557100
K 1 0.56842100 0.83668400 0.86200900
K 1 0.43157900 0.16331600 0.13799100
K 1 0.06842100 0.16331600 0.63799100
K 1 0.931... | 0.248435 | -1.866002 | false | 1.4163 | false | 1.186199 | null | null | null | K₂UC₂NSeSO₈ crystallizes in the monoclinic P2₁/c space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 8-coordinate geometry to one N³⁻ and seven O²⁻ atoms. The K-N bond length is 3.28 Å. There are a spread of K-O bond distances ranging from 2.74-3.37 Å. In the second K¹⁺ site, K¹... | K2UC2SeSNO8 | null |
mp-1221200 | P1
11.12278900 6.44012300 13.26918615
61.1993 90 90
Na 1 0.27347600 0.85355100 0.15351000
Na 1 0.77347600 0.14644900 0.34649000
Na 1 0.72647700 0.66031400 0.84684500
Na 1 0.22647700 0.33968600 0.65315500
Na 1 0.72652400 0.14644900 0.84649000
Na 1 0.22652400 0.85355100 0.65351000
Na 1 0.27352300 0.33968600 0.15315500
Na... | 0.002188 | -2.61372 | false | 3.8622 | false | 2.017084 | null | null | null | Na₄Li₄MnFe₃P₄(O₄F)₄ crystallizes in the monoclinic P2₁/c space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 7-coordinate geometry to five O²⁻ and two F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.26-2.82 Å. There is one shorter (2.39 Å) and one longer (... | Na4Li4MnFe3P4(O4F)4 | null |
mp-554761 | P1
22.84570600 8.78234000 13.29950539
48.701 90 90
Ba 1 0.74939200 0.29095900 0.84112100
Ba 1 0.25060800 0.70904100 0.15887900
Ba 1 0.75060800 0.29095900 0.34112100
Ba 1 0.24939200 0.70904100 0.65887900
H 1 0.77026600 0.70047000 0.50836300
H 1 0.27026600 0.29953000 0.99163700
H 1 0.25774300 0.45975900 0.49403000
H 1 0.... | 0.250536 | -1.67572 | false | 6.1503 | false | -0.429284 | null | null | null | BaN₂H₂S₄O₉(CF₃)₄ crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of sixteen CF₃ clusters and two BaN₂H₂S₄O₉ sheets oriented in the (0, 1, 0) direction. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. All C-F bond lengths are 1.35... | BaH2C4S4N2(O3F4)3 | null |
mp-555067 | P1
11.24573200 12.01666800 14.26442984
58.4981 90 90
As 1 0.74844200 0.44524500 0.30924200
As 1 0.75155800 0.44524500 0.80924200
As 1 0.25155800 0.55475500 0.69075800
As 1 0.24844200 0.55475500 0.19075800
C 1 0.43453900 0.73357200 0.20752100
C 1 0.39159600 0.11523700 0.67260800
C 1 0.98734900 0.23941100 0.21415200
C 1 ... | 0.265073 | -0.842957 | false | 1.5258 | false | 0.164626 | null | null | null | C₄AsN₄S₃Cl₂F₅SO₂ crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of four SO₂ clusters and one C₄AsN₄S₃Cl₂F₅ sheet oriented in the (1, 0, 0) direction. In each SO₂ cluster, S²⁻ is bonded in a bent 120 degrees geometry to two O²⁻ atoms. Both S-O bond lengths are 1.45 Å. The... | AsC4S4N4Cl2O2F5 | null |
mp-559704 | P1
22.59344000 5.75249500 9.74786070
57.2302 90 90
P 1 0.42478700 0.72645400 0.79585800
P 1 0.07521300 0.72645400 0.29585800
P 1 0.57521300 0.27354600 0.20414200
P 1 0.92478700 0.27354600 0.70414200
H 1 0.91129200 0.38276700 0.43419500
H 1 0.56824000 0.03647900 0.75007000
H 1 0.28916400 0.63157100 0.22585400
H 1 0.9317... | 0.390005 | -0.616751 | false | 4.0792 | false | 0.310237 | null | null | null | C₃PNH₉S₂O₄Cl is Indium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four C₃PNH₉S₂O₄Cl clusters. There are three inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded in a distorted tetrahedral geometry to one P⁴⁺ and three H¹⁺ atoms. The ... | PH9C3S2NClO4 | null |
mp-560581 | P1
4.92041100 10.13217000 12.67915464
79.4879 90 90
Li 1 0.31514000 0.85309800 0.49586000
Li 1 0.68486000 0.14690200 0.50414000
Li 1 0.81514000 0.64690200 0.50414000
Li 1 0.18486000 0.35309800 0.49586000
Be 1 0.19263100 0.12691900 0.36813800
Be 1 0.69263100 0.37308100 0.63186200
Be 1 0.80736900 0.87308100 0.63186200
Be... | 0.038505 | -1.607663 | false | 5.6948 | false | -1.316874 | null | null | null | LiBeF₄CH₃NH₃H₂O crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of four CH₃NH₃ clusters; four H₂O clusters; and one LiBeF₄ sheet oriented in the (0, 0, 1) direction. In each CH₃NH₃ cluster, C²⁻ is bonded in a tetrahedral geometry to one N³⁻ and three H¹⁺ atoms. The C-N bo... | LiBeH8CNOF4 | null |
mp-568259 | P1
12.87933400 9.58095900 17.93492640
77.1868 90 90
Ta 1 0.42673800 0.49188700 0.89732000
Ta 1 0.57326200 0.50811300 0.10268000
Ta 1 0.92673800 0.50811300 0.60268000
Ta 1 0.07326200 0.49188700 0.39732000
Si 1 0.08866000 0.71482900 0.13212000
Si 1 0.41134000 0.71482900 0.63212000
Si 1 0.24394600 0.97862900 0.12919600
Si... | 0.086129 | -0.580549 | false | 3.105 | false | -1.596877 | null | null | null | TaSi₂C₆PH₁₈(NCl₃)₂ is Indium-like structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two TaSi₂C₆PH₁₈(NCl₃)₂ clusters. Ta⁵⁺ is bonded in a 6-coordinate geometry to one N³⁻ and five Cl¹⁻ atoms. The Ta-N bond length is 1.86 Å. There are a spread of Ta-Cl bond... | TaSi2PH18C6(NCl3)2 | null |
mp-605461 | P1
12.26611300 10.91951300 14.32736333
66.0666 90 90
K 1 0.40050500 0.13562500 0.08268400
K 1 0.10840000 0.12761000 0.89637600
K 1 0.07701800 0.48096200 0.65605400
K 1 0.59949500 0.86437500 0.91731600
K 1 0.09949500 0.13562500 0.58268400
K 1 0.42298200 0.48096200 0.15605400
K 1 0.57701800 0.51903800 0.84394600
K 1 0.39... | 0.079055 | -1.719635 | false | 1.6396 | false | 0.21127 | null | null | null | K₃UC₅NH₆SO₁₃ crystallizes in the monoclinic P2₁/c space group. There are three inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.77-2.98 Å. In the second K¹⁺ site, K¹⁺ is bonded to seven O²⁻ atoms to form dis... | K3UH6C5SNO13 | null |
mp-606304 | P1
16.26985700 7.43584200 14.68634431
67.9862 90 90
Mg 1 0.00000000 0.00000000 0.00000000
Mg 1 0.50000000 0.00000000 0.50000000
H 1 0.96671000 0.99154500 0.74886100
H 1 0.77250600 0.49035100 0.30349100
H 1 0.83590200 0.49644500 0.62486700
H 1 0.53329000 0.99154500 0.24886100
H 1 0.40061000 0.89196400 0.66109000
H 1 0.1... | 0.608151 | -1.094908 | false | 0.3619 | false | -1.110394 | null | null | null | Mg(SO₃)₂(CHF₃)₂(NHO)₂(HS₁)₂(CF₂)₂(H₂O)₄(HF)₂(O₂)₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four CF₂ clusters, four CHF₃ clusters, eight H₂O clusters, four HF clusters, four HS₁ clusters, two Mg(SO₃)₂ clusters, four NHO clusters,... | MgH16C4S4N2(O4F3)4 | null |
mp-651106 | P1
12.48512300 12.23816000 15.42608769
87.3552 90 90
Fe 1 0.46147300 0.62083700 0.68873400
Fe 1 0.96147300 0.87916300 0.31126600
Fe 1 0.03852700 0.12083700 0.68873400
Fe 1 0.53852700 0.37916300 0.31126600
Sb 1 0.52753600 0.19596500 0.60886200
Sb 1 0.76835000 0.52023800 0.05397800
Sb 1 0.97246400 0.69596500 0.60886200
S... | 0.36026 | -1.53579 | false | 2.2834 | false | -0.216096 | null | null | null | WFeC₃Sb₂Se₂(OF₄)₃(CO)₅ crystallizes in the monoclinic P2₁/c space group. The structure is two-dimensional and consists of twenty CO clusters and one WFeC₃Sb₂Se₂(OF₄)₃ sheet oriented in the (0, 0, 1) direction. In each CO cluster, C²⁺ is bonded in a single-bond geometry to one O²⁻ atom. The C-O bond length is 1.16 Å. O²... | FeSb2WC8Se2(O2F3)4 | null |
mp-696056 | P1
11.32209100 7.41415200 11.46663285
80.1601 90 90
K 1 0.34685700 0.89365400 0.49999300
K 1 0.84685700 0.60634600 0.50000700
K 1 0.65314300 0.10634600 0.50000700
K 1 0.15314300 0.39365400 0.49999300
H 1 0.40877100 0.37796500 0.45042800
H 1 0.90877100 0.12203500 0.54957200
H 1 0.59122900 0.62203500 0.54957200
H 1 0.091... | 0.207381 | -0.445482 | false | 1.5525 | false | -0.200939 | null | null | null | K₂PtC₆H₄S₆(N₃O)₂ crystallizes in the monoclinic P2₁/c space group. K¹⁺ is bonded in a 10-coordinate geometry to six N³⁻, one H¹⁺, and three equivalent O²⁻ atoms. There are a spread of K-N bond distances ranging from 2.95-3.24 Å. The K-H bond length is 2.96 Å. There are a spread of K-O bond distances ranging from 2.86-3... | K2H4PtC6S6(N3O)2 | null |
mp-698272 | P1
15.30936900 11.03537000 12.61107006
89.6392 90 90
Mo 1 0.31069100 0.64912900 0.57210500
Mo 1 0.81069100 0.35087100 0.92789500
Mo 1 0.68930900 0.35087100 0.42789500
Mo 1 0.18930900 0.64912900 0.07210500
Mo 1 0.10772900 0.75831100 0.57108600
Mo 1 0.60772900 0.24168900 0.92891400
Mo 1 0.89227100 0.24168900 0.42891400
M... | 0.196609 | -1.028788 | false | 1.1369 | false | -0.249901 | null | null | null | Mo₃C₃H₃O₇Cl₆CN₂H₅S is Modderite structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four CN₂H₅S clusters and four Mo₃C₃H₃O₇Cl₆ clusters. In each CN₂H₅S cluster, C³⁺ is bonded in a distorted trigonal planar geometry to two N³⁻ and one S²⁻ atom. Both C-N bond... | Mo3H8C4SN2Cl6O7 | null |
mp-698381 | P1
13.78277200 9.00786500 12.01287745
76.8425 90 90
H 1 0.59564400 0.91169600 0.67231200
H 1 0.09564400 0.08830400 0.82768800
H 1 0.40435600 0.08830400 0.32768800
H 1 0.90435600 0.91169600 0.17231200
H 1 0.58775000 0.82840100 0.55042900
H 1 0.08775000 0.17159900 0.94957100
H 1 0.41225000 0.17159900 0.44957100
H 1 0.912... | 0.46934 | -0.510026 | false | 2.0271 | false | -0.270671 | null | null | null | (CH₃)₄RuNS₂O₃Cl₂NO₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of sixteen CH₃ clusters, four NO₂ clusters, and four RuNS₂O₃Cl₂ clusters. In each CH₃ cluster, C²⁻ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. All C... | H12RuC4S2N2Cl2O5 | null |
mp-706304 | P1
12.04808400 8.28275500 17.26462801
61.5911 90 90
H 1 0.03111000 0.70645500 0.29280200
H 1 0.46889000 0.70645500 0.79280200
H 1 0.96889000 0.29354500 0.70719800
H 1 0.53111000 0.29354500 0.20719800
H 1 0.96935100 0.56754500 0.25019300
H 1 0.53064900 0.56754500 0.75019300
H 1 0.03064900 0.43245500 0.74980700
H 1 0.469... | 0.335418 | -0.332861 | false | 2.4583 | false | 0.366893 | null | null | null | (CH₃)₆RuN₃S₃O₃Cl is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of twenty-four CH₃ clusters and two RuN₃S₃O₃Cl clusters. In each CH₃ cluster, C is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. There are two shorter (1.09... | H18RuC6S3N3ClO3 | null |
mp-708964 | P1
12.89089900 8.68955800 9.54393823
67.045 90 90
Al 1 0.59842500 0.09050800 0.43481200
Al 1 0.09842500 0.40949200 0.56518800
Al 1 0.40157500 0.90949200 0.56518800
Al 1 0.90157500 0.59050800 0.43481200
Al 1 0.88265300 0.31925200 0.12827900
Al 1 0.38265300 0.18074800 0.87172100
Al 1 0.11734700 0.68074800 0.87172100
Al 1... | 0.05312 | -1.829096 | false | 5.5491 | false | 0.247259 | null | null | null | (CH₃)₂NH₂Al₂P₂O₈F crystallizes in the monoclinic P2₁/c space group. The structure consists of four (CH₃)₂NH₂ clusters inside a Al₂P₂O₈F framework. In each (CH₃)₂NH₂ cluster, there are two inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tetrahedra. ... | Al2P2H8C2NO8F | null |
mp-720928 | P1
7.17671500 13.81933500 16.61524857
78.1785 90 90
Re 1 0.75661100 0.80271300 0.97973000
Re 1 0.25661100 0.19728700 0.52027000
Re 1 0.24338900 0.19728700 0.02027000
Re 1 0.74338900 0.80271300 0.47973000
H 1 0.20958100 0.91651900 0.82045800
H 1 0.70958100 0.08348100 0.67954200
H 1 0.79041900 0.08348100 0.17954200
H 1 0... | 0.10313 | -0.817274 | false | 0.5965 | false | 1.35173 | null | null | null | (ReH₂(OCl₂)₂)₂(CN₂H₄S)₄(H₂O)₂Cl₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of four CN₂H₄S clusters, four Cl₂ clusters, four H₂O clusters, and four ReH₂(OCl₂)₂ clusters. In each CN₂H₄S cluster, there are two inequivalent C⁴⁺ sites. I... | ReH12C2S2N4Cl5O3 | null |
mp-733747 | P1
13.79018200 7.07435400 11.67441988
73.214 90 90
Cd 1 0.50000000 0.00000000 0.50000000
Cd 1 0.00000000 0.00000000 0.00000000
Re 1 0.47768800 0.41949500 0.18850300
Re 1 0.97768800 0.58050500 0.31149700
Re 1 0.52231200 0.58050500 0.81149700
Re 1 0.02231200 0.41949500 0.68850300
H 1 0.32100600 0.24073800 0.38315900
H 1 ... | 0.092089 | -0.829829 | false | 2.43 | false | 2.428715 | null | null | null | Re₂CdC₄H₁₆S₄(NO)₈ is beta Polonium structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two Re₂CdC₄H₁₆S₄(NO)₈ clusters. Re⁷⁺ is bonded to four O²⁻ atoms to form ReO₄ tetrahedra that share a cornercorner with one CdS₄O₂ octahedra. The corner-sharing octahedr... | CdRe2H16C4S4(NO)8 | null |
mp-738597 | P1
15.11741000 8.31874100 16.83033802
61.9129 90 90
H 1 0.45288400 0.67284600 0.52563800
H 1 0.04711600 0.67284600 0.02563800
H 1 0.54711600 0.32715400 0.47436200
H 1 0.95288400 0.32715400 0.97436200
H 1 0.42245700 0.80686600 0.58175700
H 1 0.07754300 0.80686600 0.08175700
H 1 0.57754300 0.19313400 0.41824300
H 1 0.922... | 0.242284 | -0.454409 | false | 2.9 | false | 0.200977 | null | null | null | (CH₃)₆RuS₃(OCl)₃CNH₆O is Indium-derived structured and crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of twenty-four CH₃ clusters, four CNH₆O clusters, and four RuS₃(OCl)₃ clusters. In four of the CH₃ clusters, C²⁻ is bonded in a trigonal non-coplanar geometry to three ... | H24RuC7S3NCl3O4 | null |
mp-1224548 | P1
10.32370068 10.32370068 10.32370094
64.7884 64.7884 64.7884
K 1 0.99910700 0.50067200 0.50202100
K 1 0.50067200 0.50202100 0.99910700
K 1 0.50202100 0.99910700 0.50067200
Na 1 0.27184700 0.73964700 0.25903200
Na 1 0.73964700 0.25903200 0.27184700
Na 1 0.25903200 0.27184700 0.73964700
Na 1 0.72392100 0.26759700 0.739... | 0 | -1.893198 | true | 3.4588 | false | 3.104658 | null | null | null | K₃Na₇Mg₂H₁₂S₆(NO₁₈)₂ crystallizes in the trigonal R3 space group. K¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.86-3.13 Å. There are three inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. The... | K3Na7Mg2H12S6(NO18)2 | null |
mp-1197034 | P1
10.24828375 10.24828375 6.72537400
90 90 120
Na 1 0.00000000 0.00000000 0.00000000
Na 1 0.00000000 0.00000000 0.50000000
Mn 1 0.33333300 0.66666700 0.97578600
Mn 1 0.66666700 0.33333300 0.02421400
H 1 0.10177900 0.28492200 0.23833000
H 1 0.18314300 0.89822100 0.23833000
H 1 0.71507800 0.81685700 0.23833000
H 1 0.898... | 0.11922 | -0.773074 | false | 2.7791 | false | -0.408898 | null | null | null | Na(H₂O)₃MnC₃(NS)₃ crystallizes in the trigonal P̅3 space group. The structure is two-dimensional and consists of one Na(H₂O)₃ ribbon oriented in the (0, 0, 1) direction and one MnC₃(NS)₃ sheet oriented in the (0, 0, 1) direction. In the Na(H₂O)₃ ribbon, there are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹... | NaMnH6C3S3(NO)3 | null |
mp-556173 | P1
12.13840467 12.13840467 6.86264600
90 90 120
Zn 1 0.00000000 0.00000000 0.50000000
As 1 0.66666700 0.33333300 0.54278800
As 1 0.33333300 0.66666700 0.45721200
C 1 0.24293000 0.08317800 0.75677700
C 1 0.75707000 0.91682200 0.24322300
C 1 0.15975200 0.24293000 0.24322300
C 1 0.08317800 0.84024800 0.24322300
C 1 0.9168... | 0.246813 | -0.922221 | false | 2.2267 | false | -0.648059 | null | null | null | ZnC₆S₁₂(N₂O)₆(AsF₆)₂ is Indium-derived structured and crystallizes in the trigonal P̅3 space group. The structure is zero-dimensional and consists of two AsF₆ clusters and one ZnC₆S₁₂(N₂O)₆ cluster. In each AsF₆ cluster, As⁵⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. All As-F bond lengths are 1.78 Å. There ... | ZnAs2C6S12N12(OF2)6 | null |
mp-1181575 | P1
10.54074964 10.54074964 10.54074973
63.3108 63.3108 63.3108
K 1 0.00000000 0.50000000 0.50000000
K 1 0.50000000 0.00000000 0.50000000
K 1 0.50000000 0.50000000 0.00000000
Na 1 0.87283300 0.87283300 0.87283300
Na 1 0.12716700 0.12716700 0.12716700
Na 1 0.72681100 0.73675900 0.26569100
Na 1 0.26569100 0.72681100 0.736... | 0 | -1.813023 | true | 2.1775 | false | -0.662499 | null | null | null | K₃Na₈FeH₁₂S₆(NO₁₈)₂ crystallizes in the trigonal R̅3 space group. The structure is two-dimensional and consists of three K₃Na₈FeH₁₂S₆(NO₁₈)₂ sheets oriented in the (0, 0, 1) direction. K¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.90-3.05 Å. There are... | K3Na8FeH12S6(NO18)2 | null |
mp-24682 | P1
10.36021275 10.36021275 10.36021241
42.7667 42.7667 42.7667
Cs 1 0.50000000 0.50000000 0.50000000
Cr 1 0.00000000 0.00000000 0.00000000
H 1 0.73863900 0.06337400 0.34366000
H 1 0.93662600 0.65634000 0.26136100
H 1 0.65634000 0.26136100 0.93662600
H 1 0.26136100 0.93662600 0.65634000
H 1 0.06337400 0.34366000 0.73863... | 0.404868 | -0.719345 | false | 3.5666 | false | -1.108885 | null | null | null | CsBr₂(O₄Cl)₂Cr(NH₃)₆ crystallizes in the trigonal R̅3 space group. The structure is two-dimensional and consists of three Cr(NH₃)₆ clusters and three CsBr₂(O₄Cl)₂ sheets oriented in the (0, 0, 1) direction. In each Cr(NH₃)₆ cluster, Cr³⁺ is bonded in an octahedral geometry to six equivalent N³⁻ atoms. All Cr-N bond len... | CsCrH18Br2N6(ClO4)2 | null |
mp-556621 | P1
11.17895581 11.17895581 11.17895611
53.3896 53.3896 53.3896
Rb 1 0.50000000 0.50000000 0.50000000
Bi 1 0.00000000 0.00000000 0.00000000
As 1 0.57820900 0.19504700 0.30742400
As 1 0.42179100 0.80495300 0.69257600
As 1 0.19504700 0.30742400 0.57820900
As 1 0.80495300 0.69257600 0.42179100
As 1 0.69257600 0.42179100 0.... | 0.050479 | -0.322772 | false | 1.8746 | false | 1.417803 | null | null | null | RbBi(AsS₂)₆(N(CH₃)₄)₂ crystallizes in the trigonal R̅3 space group. The structure consists of six N(CH₃)₄ clusters inside a RbBi(AsS₂)₆ framework. In each N(CH₃)₄ cluster, there are two inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded to one N³⁻ and three H¹⁺ atoms to form corner-sharing CH₃N tetrahedra. Th... | RbBiAs6H24C8(S6N)2 | null |
mp-1194676 | P1
10.10452028 10.10452028 20.01168160
71.5589 71.5589 62.2948
Zn 1 0.53163300 0.46836700 0.25000000
Zn 1 0.46836700 0.53163300 0.75000000
H 1 0.93555000 0.15513300 0.85485100
H 1 0.84486700 0.06445000 0.64514900
H 1 0.06445000 0.84486700 0.14514900
H 1 0.15513300 0.93555000 0.35485100
H 1 0.77269900 0.33436500 0.85293... | 0.183577 | -0.293367 | false | 1.6528 | false | -0.601965 | null | null | null | (AuC₆H₁₂(NS₂)₂)₂ZnCl₄ is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AuC₆H₁₂(NS₂)₂ clusters and four ZnCl₄ clusters. In each AuC₆H₁₂(NS₂)₂ cluster, Au is bonded in a distorted square co-planar geometry to four S atoms. There are ... | ZnH24Au2C12S8(NCl)4 | null |
mp-1199420 | P1
8.65116400 13.20659261 13.97514558
75.5918 71.9697 70.881
Co 1 0.32459100 0.75000000 0.25000000
Co 1 0.67540900 0.25000000 0.75000000
P 1 0.45904800 0.74621400 0.45386400
P 1 0.65912600 0.75378600 0.04613600
P 1 0.54095200 0.25378600 0.54613600
P 1 0.34087400 0.24621400 0.95386400
H 1 0.61729800 0.97501700 0.3263060... | 0.143098 | -0.343077 | false | 2.9566 | false | 1.653727 | null | null | null | CoC₁₂P₂H₃₆Br₂(N₃O)₂ is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CoC₁₂P₂H₃₆Br₂(N₃O)₂ clusters. Co²⁺ is bonded to two equivalent O²⁻ and two equivalent Br¹⁻ atoms to form CoBr₂O₂ tetrahedra that share corners with two equivalent PN₃... | CoP2H36C12Br2(N3O)2 | null |
mp-1199489 | P1
10.58380164 10.58380164 16.97919863
63.3858 63.3858 31.2631
Cs 1 0.83541300 0.16458700 0.75000000
Cs 1 0.16458700 0.83541300 0.25000000
Ag 1 0.00000000 0.00000000 0.50000000
Ag 1 0.00000000 0.00000000 0.00000000
H 1 0.63819100 0.75284600 0.52596200
H 1 0.24715300 0.36180900 0.97403800
H 1 0.36180900 0.24715300 0.474... | 0.315012 | -0.746428 | false | 4.2155 | false | 3.5637 | null | null | null | CsAgC₄H₁₂S₄(NO₄)₂ crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsAgC₄H₁₂S₄(NO₄)₂ sheets oriented in the (1, 0, 0) direction. Cs¹⁺ is bonded to eight O²⁻ atoms to form distorted CsO₈ hexagonal bipyramids that share corners with four SCNO₂ tetrahedra, edges with tw... | CsAgH12C4S4(NO4)2 | null |
mp-1203976 | P1
10.75394077 10.75394077 15.13475788
73.6774 73.6774 85.1751
Cd 1 0.00000000 0.50000000 0.00000000
Cd 1 0.50000000 0.00000000 0.50000000
Re 1 0.00118100 0.33672700 0.64036100
Re 1 0.66327300 0.99881900 0.85963900
Re 1 0.99881900 0.66327300 0.35963900
Re 1 0.33672700 0.00118100 0.14036100
H 1 0.81744100 0.99010400 0.0... | 0.084192 | -0.737236 | false | 2.5258 | false | -0.021019 | null | null | null | (ReO₄)₂CdC₆H₂₄(N₂S)₆H₂O is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CdC₆H₂₄(N₂S)₆ clusters, four H₂O clusters, and eight ReO₄ clusters. In each CdC₆H₂₄(N₂S)₆ cluster, Cd²⁺ is bonded in an octahedral geometry to six S²⁻ atoms. T... | CdRe2H26C6S6(N4O3)3 | null |
mp-1204104 | P1
8.56371900 14.78457392 16.38426240
70.4993 74.8504 73.165
Si 1 0.28600200 0.97051400 0.70655300
Si 1 0.96307000 0.52948600 0.79344700
Si 1 0.71399800 0.02948600 0.29344700
Si 1 0.03693000 0.47051400 0.20655300
Ag 1 0.04371800 0.25000000 0.75000000
Ag 1 0.95628200 0.75000000 0.25000000
Ag 1 0.40401400 0.25000000 0.75... | 0.326422 | -0.560605 | false | 3.2777 | false | 2.231495 | null | null | null | AgSiC₆H₁₆(SO)₃CF₃ crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight CF₃ clusters and four AgSiC₆H₁₆(SO)₃ ribbons oriented in the (0, 1, 0) direction. In each CF₃ cluster, C+0.86- is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. There are two shorter... | SiAgH16C7S3(OF)3 | null |
mp-1204389 | P1
9.63181400 12.79686892 23.74639891
97.3762 90 112.107
Na 1 0.50000000 0.50000000 0.50000000
Na 1 0.00000000 0.50000000 0.00000000
Ce 1 0.92216600 0.00000000 0.25000000
Ce 1 0.07783400 0.00000000 0.75000000
Mo 1 0.74785100 0.39593800 0.37089200
Mo 1 0.35191300 0.60406200 0.12910800
Mo 1 0.25214900 0.60406200 0.629108... | 0.323385 | -1.02402 | false | 0.1446 | false | 1.883964 | null | null | null | Na(Mo₄O₁₃)₂CeH₄(S₃O₄)₂(CH₃)₁₂ crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of forty-eight CH₃ clusters; four CeH₄(S₃O₄)₂ clusters; and four Na(Mo₄O₁₃)₂ ribbons oriented in the (0, 1, 0) direction. In twenty-four of the CH₃ clusters, C¹⁻ is bonded in a trigonal non-copla... | NaCeMo8H40C12(S3O17)2 | null |
mp-1209450 | P1
7.43155163 7.43155163 20.57883308
76.5994 76.5994 71.7351
U 1 0.74077100 0.25922900 0.25000000
U 1 0.25922900 0.74077100 0.75000000
H 1 0.61561700 0.85487100 0.10803100
H 1 0.38438300 0.14512900 0.89196900
H 1 0.14512900 0.38438300 0.39196900
H 1 0.85487100 0.61561700 0.60803100
H 1 0.84275000 0.85785400 0.59629100
... | 0.776203 | -0.560115 | false | 0.0427 | false | 2.180384 | null | null | null | UW₃(SO₅)₂(CN₃H₆)₂ crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight CN₃H₆ clusters and two UW₃(SO₅)₂ sheets oriented in the (0, 0, 1) direction. In each CN₃H₆ cluster, C²⁺ is bonded in a trigonal planar geometry to three N³⁻ atoms. All C-N bond lengths are 1.34 Å. T... | UH12W3C2S2(N3O5)2 | null |
mp-1228916 | P1
11.95981743 11.95981743 11.94876753
60.0314 60.0314 89.9966
Ca 1 0.20504900 0.79436600 0.07962500
Ca 1 0.20563400 0.79495100 0.42037500
Ca 1 0.20187900 0.12532700 0.08580000
Ca 1 0.87467300 0.79812100 0.41420000
Ca 1 0.79495100 0.20563400 0.92037500
Ca 1 0.79436600 0.20504900 0.57962500
Ca 1 0.79812100 0.87467300 0.... | 0.021127 | -2.202299 | false | 5.5254 | false | -1.313127 | null | null | null | Ca₄AlSiH₂₄O₁₂F₁₃SO₄ crystallizes in the monoclinic C2/c space group. The structure consists of four SO₄ clusters inside a Ca₄AlSiH₂₄O₁₂F₁₃ framework. In each SO₄ cluster, S⁶⁺ is bonded in a tetrahedral geometry to four O²⁻ atoms. All S-O bond lengths are 1.50 Å. There are two inequivalent O²⁻ sites. In the first O²⁻ si... | Ca4AlSiH24SO16F13 | null |
mp-1229326 | P1
13.05099656 13.05099656 14.37527538
82.6202 82.6202 64.977
Al 1 0.95805122 0.36512524 0.59067639
Al 1 0.63487476 0.04194878 0.90932361
Al 1 0.04194878 0.63487476 0.40932361
Al 1 0.36512524 0.95805122 0.09067639
Al 1 0.35257726 0.13732918 0.44083673
Al 1 0.86267082 0.64742274 0.05916327
Al 1 0.64742274 0.86267082 0.5... | 0.155927 | -1.74163 | false | 0.673 | false | 0.619185 | null | null | null | (C₇N₂H₁₁)₄(Al₄P₄O₁₆F)₄O₂ crystallizes in the monoclinic C2/c space group. The structure consists of eight C₇N₂H₁₁ clusters and four O₂ clusters inside a Al₄P₄O₁₆F framework. In each C₇N₂H₁₁ cluster, there are seven inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, ... | Al8P8H22C14N4O33F2 | null |
mp-542553 | P1
10.95252851 10.95252851 11.28177353
81.8908 81.8908 112.405
Cu 1 0.87790700 0.12209300 0.25000000
Cu 1 0.12209300 0.87790700 0.75000000
Cu 1 0.15328300 0.45704900 0.24170200
Cu 1 0.54295100 0.84671700 0.25829800
Cu 1 0.84671700 0.54295100 0.75829800
Cu 1 0.45704900 0.15328300 0.74170200
As 1 0.88013800 0.25335800 0.... | 0.188855 | -0.417386 | false | 2.8197 | false | 0.294436 | null | null | null | (CH₃)₂Cu₃C₆As₄H₁₂Br₃(NO₂)₂ crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight CH₃ clusters and two Cu₃C₆As₄H₁₂Br₃(NO₂)₂ sheets oriented in the (0, 1, 0) direction. In each CH₃ cluster, C¹⁺ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. All C-H bond... | Cu3As4H18C8Br3(NO2)2 | null |
mp-542554 | P1
11.31775772 11.31775772 11.25749371
81.6675 81.6675 112.46
Cu 1 0.87385000 0.12615000 0.75000000
Cu 1 0.12615000 0.87385000 0.25000000
Cu 1 0.14637100 0.45656300 0.74570000
Cu 1 0.54343700 0.85362900 0.75430000
Cu 1 0.85362900 0.54343700 0.25430000
Cu 1 0.45656300 0.14637100 0.24570000
As 1 0.88147600 0.25980900 0.5... | 0.175787 | -0.384909 | false | 2.7858 | false | 0.788203 | null | null | null | (CH₃)₂Cu₃C₆As₄H₁₂I₃(NO₂)₂ crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight CH₃ clusters and two Cu₃C₆As₄H₁₂I₃(NO₂)₂ sheets oriented in the (0, 1, 0) direction. In each CH₃ cluster, C¹⁺ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. All C-H bond l... | Cu3As4H18C8I3(NO2)2 | null |
mp-641919 | P1
9.77609722 9.77609722 20.87636967
70.5924 70.5924 59.8178
K 1 0.92894484 0.07105516 0.25000000
K 1 0.07105516 0.92894484 0.75000000
Li 1 0.43609915 0.07145638 0.24885595
Li 1 0.92854362 0.56390085 0.25114405
Li 1 0.41621461 0.58378539 0.25000000
Li 1 0.07145638 0.43609915 0.74885595
Li 1 0.56390085 0.92854362 0.7511... | 0 | -3.356045 | true | 3.5105 | false | 1.492033 | null | null | null | KLi₃Ca₇Ti₂Si₁₂(O₁₈F)₂ crystallizes in the monoclinic C2/c space group. K¹⁺ is bonded in a 12-coordinate geometry to twelve O²⁻ atoms. There are a spread of K-O bond distances ranging from 3.09-3.21 Å. There are two inequivalent Li¹⁺ sites. In the first Li¹⁺ site, Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ at... | KLi3Ca7Ti2Si12(O18F)2 | null |
mp-698303 | P1
12.66337726 12.66337726 16.07455217
54.8722 54.8722 38.4855
Mn 1 0.69944300 0.30055700 0.75000000
Mn 1 0.30055700 0.69944300 0.25000000
P 1 0.33608400 0.46292600 0.95584800
P 1 0.53707400 0.66391600 0.54415200
P 1 0.66391600 0.53707400 0.04415200
P 1 0.46292600 0.33608400 0.45584800
H 1 0.21213500 0.84985800 0.91688... | 0.160861 | -0.339986 | false | 4.254 | false | -0.840988 | null | null | null | MnC₁₂P₂N₆H₃₆(OCl)₂ is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MnC₁₂P₂N₆H₃₆(OCl)₂ clusters. Mn²⁺ is bonded to two equivalent O²⁻ and two equivalent Cl¹⁻ atoms to form MnCl₂O₂ tetrahedra that share corners with two equivalent PN₃O ... | MnP2H36C12N6(ClO)2 | null |
mp-707645 | P1
6.46870649 6.46870649 18.98177295
87.5066 87.5066 75.469
Na 1 0.11816300 0.58060200 0.57810300
Na 1 0.41939800 0.88183700 0.92189700
Na 1 0.88183700 0.41939800 0.42189700
Na 1 0.58060200 0.11816300 0.07810300
Ca 1 0.38996500 0.61003500 0.75000000
Ca 1 0.61003500 0.38996500 0.25000000
Ca 1 0.82768100 0.34582000 0.902... | 0.001693 | -2.638875 | false | 5.6809 | false | 1.089468 | null | null | null | Na₂Ca₃B₅H₂S₂O₁₈Cl crystallizes in the monoclinic C2/c space group. Na¹⁺ is bonded in a 7-coordinate geometry to six O²⁻ and one Cl¹⁻ atom. There are a spread of Na-O bond distances ranging from 2.45-2.76 Å. The Na-Cl bond length is 2.97 Å. There are two inequivalent Ca²⁺ sites. In the first Ca²⁺ site, Ca²⁺ is bonded in... | Na2Ca3B5H2S2ClO18 | null |
mp-709549 | P1
10.40249323 10.40249323 20.30942939
72.2315 72.2315 61.2934
Sb 1 0.00000000 0.50000000 0.50000000
Sb 1 0.50000000 0.00000000 0.00000000
Te 1 0.86506500 0.22341400 0.60325500
Te 1 0.77658600 0.13493500 0.89674500
Te 1 0.13493500 0.77658600 0.39674500
Te 1 0.22341400 0.86506500 0.10325500
Te 1 0.87513300 0.68248500 0.... | 0.281244 | -1.693607 | false | 2.5998 | false | -2.364786 | null | null | null | N(CH₃)₄SbTe₆(OF₅)₆ is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four N(CH₃)₄ clusters and four SbTe₆(OF₅)₆ clusters. In each N(CH₃)₄ cluster, there are two inequivalent C²⁻ sites. In the first C²⁻ site, C²⁻ is bonded to one N³⁻ and t... | SbTe6H12C4N(OF5)6 | null |
mp-18401 | P1
9.56705400 9.56705400 9.56705357
113.733 113.733 113.733
Na 1 0.78164300 0.78164300 0.78164300
Al 1 0.43627000 0.09548600 0.65425400
Al 1 0.65425400 0.43627000 0.09548600
Al 1 0.43627000 0.65425400 0.09548600
Al 1 0.65425400 0.09548600 0.43627000
Al 1 0.09548600 0.65425400 0.43627000
Al 1 0.09548600 0.43627000 0.654... | 0.021171 | -3.002952 | false | 2.562 | false | 2.806934 | null | null | null | NaFe₃Al₆B₃Si₆O₃₀F crystallizes in the trigonal R3m space group. Na¹⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.58-2.80 Å. Fe³⁺ is bonded to five O²⁻ and one F¹⁻ atom to form FeO₅F octahedra that share corners with two equivalent SiO₄ tetrahedra, edg... | NaAl6Fe3Si6B3O30F | null |
mp-3346819 | P1
10.15086989 10.15086989 10.15087014
64.5733 64.5733 64.5733
K 1 0.99878006 0.50053305 0.50121897
K 1 0.50053305 0.50121897 0.99878006
K 1 0.50121897 0.99878006 0.50053305
Na 1 0.27000000 0.73557989 0.26919907
Na 1 0.73557989 0.26919907 0.27000000
Na 1 0.26919907 0.27000000 0.73557989
Na 1 0.72595506 0.26867717 0.728... | 0 | -1.646934 | true | 3.9551 | false | -0.71782 | null | null | null | K₃Na₇Mg₂H₁₂S₆(NO₁₈)₂ crystallizes in the trigonal R3 space group. K¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.87-2.99 Å. There are three inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. The... | K3Na7Mg2H12S6(NO18)2 | null |
mp-1199458 | P1
9.83695099 9.83695431 31.28381172
80.9542 80.9543 59.9992
Co 1 0.81330826 0.54969544 0.33982398
Co 1 0.54967104 0.29719832 0.33982172
Co 1 0.29724275 0.81329864 0.33983007
Co 1 0.31330948 0.79717365 0.83982387
Co 1 0.79724331 0.04963077 0.83982970
Co 1 0.04967126 0.31331003 0.83982162
Co 1 0.18669831 0.45034039 0.66... | 0.036982 | -2.20149 | false | 3.0194 | false | 2.893587 | null | null | null | Co₂BPb₄P₄H₂O₁₈Cl crystallizes in the trigonal R̅3c space group. Co²⁺ is bonded to five O²⁻ and one Cl¹⁻ atom to form distorted CoClO₅ octahedra that share corners with two equivalent CoClO₅ octahedra, a cornercorner with one BO₄ tetrahedra, and corners with four PO₄ tetrahedra. The corner-sharing octahedral tilt angle... | Co2BP4H2Pb4ClO18 | null |
mp-1227599 | P1
6.94987800 10.76487000 13.92599400
90 90 90
Cd 1 0.89836300 0.25033600 0.99992000
Cd 1 0.39836300 0.24966400 0.00008000
Cd 1 0.10163700 0.75033600 0.50008000
Cd 1 0.60163700 0.74966400 0.49992000
H 1 0.99091100 0.11996300 0.61043700
H 1 0.49091100 0.38003700 0.38956300
H 1 0.00908900 0.61996300 0.88956300
H 1 0.5090... | 0.130238 | -0.543498 | false | 3.7859 | false | -0.978192 | null | null | null | (CH₃)₃CdBrCl₂SO crystallizes in the orthorhombic P2_12_12₁ space group. The structure is one-dimensional and consists of twelve CH₃ clusters; four SO clusters; and two CdBrCl₂ ribbons oriented in the (1, 0, 0) direction. In four of the CH₃ clusters, C²⁻ is bonded in a distorted trigonal non-coplanar geometry to three H... | CdH9C3SBrCl2O | null |
mp-565400 | P1
6.82286900 11.36689100 17.54944300
90 90 90
Re 1 0.76845000 0.46678600 0.12928900
Re 1 0.23155000 0.96678600 0.37071100
Re 1 0.73155000 0.53321400 0.62928900
Re 1 0.26845000 0.03321400 0.87071100
As 1 0.78387100 0.00334600 0.63055800
As 1 0.71612900 0.99665400 0.13055800
As 1 0.21612900 0.50334600 0.86944200
As 1 0.... | 0.195602 | -1.51556 | false | 2.2522 | false | -0.300881 | null | null | null | ReNSF(CO)₅AsF₆ is Indium-derived structured and crystallizes in the orthorhombic P2_12_12₁ space group. The structure is zero-dimensional and consists of four AsF₆ clusters, twenty CO clusters, and four ReNSF clusters. In each AsF₆ cluster, As³⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. There are four short... | ReAsC5SNO5F7 | null |
mp-728749 | P1
8.40997400 9.28677500 12.61299800
90 90 90
V 1 0.25483600 0.56705300 0.10554400
V 1 0.24516400 0.43294700 0.60554400
V 1 0.75483600 0.93294700 0.89445600
V 1 0.74516400 0.06705300 0.39445600
V 1 0.52279600 0.29316000 0.00382800
V 1 0.97720400 0.70684000 0.50382800
V 1 0.02279600 0.20684000 0.99617200
V 1 0.47720400 ... | 0.153354 | -1.374359 | false | 2.7743 | false | 0.789825 | null | null | null | V₂PO₈F(CH₃NH₂)₂ crystallizes in the orthorhombic P2_12_12₁ space group. The structure consists of eight CH₃NH₂ clusters inside a V₂PO₈F framework. In each CH₃NH₂ cluster, C¹⁻ is bonded in a distorted trigonal non-coplanar geometry to one N³⁻ and two H¹⁺ atoms. The C-N bond length is 1.50 Å. There is one shorter (1.09 Å... | V2PH10C2N2O8F | null |
mp-1195057 | P1
8.77547583 8.77547583 16.44718417
90 90 120
K 1 1.00000000 0.29380830 0.50000000
K 1 0.70619170 0.70619170 0.50000000
K 1 0.29380830 1.00000000 0.50000000
K 1 1.00000000 0.29380830 0.00000000
K 1 0.70619170 0.70619170 0.00000000
K 1 0.29380830 1.00000000 0.00000000
Ba 1 0.98811560 0.30461720 0.25000000
Ba 1 0.695382... | 0 | -3.070059 | true | 4.1017 | false | 4.595567 | null | null | null | K₃Li₂Ba₃Al₄B₆O₂₀F crystallizes in the hexagonal P̅62c space group. K¹⁺ is bonded in a 9-coordinate geometry to eight O²⁻ and one F¹⁻ atom. There are a spread of K-O bond distances ranging from 2.98-3.24 Å. The K-F bond length is 2.58 Å. Li¹⁺ is bonded to three equivalent O²⁻ and one F¹⁻ atom to form corner-sharing LiO₃... | K3Ba3Li2Al4B6O20F | null |
mp-572601 | P1
12.56884666 12.56884666 12.56884666
109.471 109.471 109.471
Sb 1 0.21417000 0.00000000 0.00000000
Sb 1 0.00000000 0.00000000 0.21417000
Sb 1 0.78583000 0.78583000 0.78583000
Sb 1 0.00000000 0.21417000 0.00000000
P 1 0.65356500 0.00000000 0.00000000
P 1 0.00000000 0.65356500 0.00000000
P 1 0.34643500 0.34643500 0.346... | 0.117222 | -0.633802 | false | 3.3623 | false | -0.760956 | null | null | null | C₃PN₃S₃OSbCl₃ is Indium-derived structured and crystallizes in the cubic I̅43m space group. The structure is zero-dimensional and consists of eight C₃PN₃S₃O clusters and eight SbCl₃ clusters. In each C₃PN₃S₃O cluster, C⁴⁺ is bonded in a distorted linear geometry to one N³⁻ and one S²⁻ atom. The C-N bond length is 1.21 ... | SbPC3S3N3Cl3O | null |
mp-1205167 | P1
11.09600032 11.09600032 11.09600032
90 90 90
Na 1 0.33412226 0.33412226 0.00975382
Na 1 0.33412226 0.66587774 0.99024618
Na 1 0.66587774 0.66587774 0.00975382
Na 1 0.66587774 0.33412226 0.99024618
Na 1 0.99024618 0.66587774 0.33412226
Na 1 0.99024618 0.33412226 0.66587774
Na 1 0.00975382 0.33412226 0.33412226
Na 1 0... | 0 | -3.12413 | true | 4.5183 | false | 1.473424 | null | null | null | Na₃LiY₃CP₃O₁₅F₂ crystallizes in the cubic P̅43m space group. Na¹⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.45-2.87 Å. Li¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are three shorter (1.93 Å) and three longer (2.51 Å) Li-O bond l... | Na3LiY3P3CO15F2 | null |
mp-1196871 | P1
15.49360569 15.49360569 15.49360569
90 90 90
K 1 0.50000000 0.50000000 0.50000000
Cu 1 0.09410298 0.25608970 0.74391030
Cu 1 0.25608970 0.25608970 0.90589702
Cu 1 0.25608970 0.09410298 0.74391030
Cu 1 0.09410298 0.74391030 0.25608970
Cu 1 0.25608970 0.74391030 0.09410298
Cu 1 0.25608970 0.90589702 0.25608970
Cu 1 0.... | 0.045676 | -1.239315 | false | 0.0292 | false | 2.648449 | null | null | null | KAg₉Cu₂₄Pb₂₆H₄₈(O₂₄Cl₃₁)₂ crystallizes in the cubic Pm̅3m space group. K¹⁺ is bonded in a cuboctahedral geometry to twelve equivalent Cl¹⁻ atoms. All K-Cl bond lengths are 3.69 Å. There are two inequivalent Ag¹⁺ sites. In the first Ag¹⁺ site, Ag¹⁺ is bonded to five Cl¹⁻ atoms to form AgCl₅ square pyramids that share a... | KCu24Ag9H48Pb26(Cl31O24)2 | null |
mp-1050641 | P1
13.42481177 13.55239211 18.95679666
71.6627 74.8575 63.4544
Na 1 0.00000000 0.50000000 0.50000000
Na 1 0.00008600 0.33359000 0.66097800
Na 1 0.99991400 0.66641000 0.33902200
Na 1 0.94517500 0.19089000 0.83709100
Na 1 0.05482500 0.80911000 0.16290900
Na 1 0.00000000 0.00000000 0.00000000
Bi 1 0.52806200 0.09172500 0.... | 0.344432 | -0.373296 | false | 0.0442 | false | -0.008861 | null | null | null | Na₃C₁₈Bi₂H₄₂I₉(N₂O₃)₃ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one Na₃C₁₈Bi₂H₄₂I₉(N₂O₃)₃ ribbon oriented in the (0, 1, -1) direction. There are four inequivalent Na sites. In the first Na site, Na is bonded in a square co-planar geometry to four O atoms. There are ... | Na3Bi2H42C18I9(N2O3)3 | null |
mp-1194231 | P1
9.32995000 11.12344937 13.35292504
96.8569 108.724 99.3628
Na 1 0.57860600 0.71088500 0.55511900
Na 1 0.42139400 0.28911500 0.44488100
Co 1 0.38831200 0.51848900 0.35568300
Co 1 0.61168800 0.48151100 0.64431700
Si 1 0.58704200 0.74573500 0.29543900
Si 1 0.41295800 0.25426500 0.70456100
Si 1 0.29264800 0.78243700 0.3... | 0.109567 | -0.254786 | false | 0.2744 | false | 0.294316 | null | null | null | Na₂Co₂Si₈C₂₄N₄H₇₂O is Indium-like structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of one Na₂Co₂Si₈C₂₄N₄H₇₂O cluster. Na¹⁺ is bonded in a distorted T-shaped geometry to two N³⁻ and one O²⁻ atom. There is one shorter (2.66 Å) and one longer (2.70 Å) Na-N bond l... | Na2Co2Si8H72C24N4O | null |
mp-1195191 | P1
9.13712200 12.48831487 14.97858368
73.1042 75.6449 78.3014
Mo 1 0.24122300 0.79785500 0.74702100
Mo 1 0.75877700 0.20214500 0.25297900
Mo 1 0.28944400 0.54296500 0.69294700
Mo 1 0.71055600 0.45703500 0.30705300
H 1 0.97469300 0.90132200 0.91671800
H 1 0.02530700 0.09867800 0.08328200
H 1 0.76080800 0.95526200 0.0022... | 0.248602 | -0.413643 | false | 2.2261 | false | 1.545138 | null | null | null | Mo₂C₉N₃H₂₁S₂O₅Cl₃N(CH₃)₄ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two Mo₂C₉N₃H₂₁S₂O₅Cl₃ clusters and two N(CH₃)₄ clusters. In each Mo₂C₉N₃H₂₁S₂O₅Cl₃ cluster, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded i... | Mo2H33C13S2N4Cl3O5 | null |
mp-1195293 | P1
7.15035100 9.55283981 13.66604994
74.0955 77.3955 82.8571
Na 1 0.87833900 0.70429100 0.45964800
Na 1 0.12166100 0.29570900 0.54035200
Na 1 0.33544700 0.85710600 0.58567800
Na 1 0.66455300 0.14289400 0.41432200
Sb 1 0.56143400 0.35686900 0.61442800
Sb 1 0.43856600 0.64313100 0.38557200
Sb 1 0.23604200 0.08009400 0.79... | 0.056337 | -1.86352 | false | 3.0602 | false | 1.779841 | null | null | null | Na₂C₂Sb₅N₂S₂(OF₃)₃ crystallizes in the triclinic P̅1 space group. The structure is two-dimensional and consists of one Na₂C₂Sb₅N₂S₂(OF₃)₃ sheet oriented in the (0, 0, 1) direction. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinate geometry to eight F¹⁻ atoms. There are a sp... | Na2Sb5C2S2N2(OF3)3 | null |
mp-1195334 | P1
10.72099700 12.98425699 13.09953050
66.8294 85.2932 78.7228
K 1 0.82000400 0.07537200 0.85892800
K 1 0.17999600 0.92462800 0.14107200
K 1 0.27678800 0.80758500 0.67330700
K 1 0.72321200 0.19241500 0.32669300
K 1 0.45883000 0.38956900 0.83555100
K 1 0.54117000 0.61043100 0.16444900
K 1 0.02998100 0.27685100 0.5202040... | 0.105105 | -0.786577 | false | 2.5372 | false | 1.954408 | null | null | null | K₂CrC₄N₄H₅S₄O₃ crystallizes in the triclinic P̅1 space group. There are four inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 2-coordinate geometry to four S²⁻ and two O²⁻ atoms. There are a spread of K-S bond distances ranging from 3.38-3.51 Å. There is one shorter (2.80 Å) and one longer (2.84 Å) K-O... | K2CrH5C4S4N4O3 | null |
mp-1195565 | P1
6.76129751 7.06427251 7.63790965
80.9919 67.2212 70.4096
V 1 0.54502000 0.65739400 0.30314900
V 1 0.45498000 0.34260600 0.69685100
Cu 1 0.00000000 0.50000000 0.50000000
H 1 0.03237200 0.90815200 0.29303300
H 1 0.96762800 0.09184800 0.70696700
H 1 0.86584600 0.14715900 0.34317400
H 1 0.13415400 0.85284100 0.65682600
... | 0.128859 | -1.473304 | false | 0.821 | false | 0.187903 | null | null | null | V₂CuC₂N₂H₁₄(OF₂)₄ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one V₂CuC₂N₂H₁₄(OF₂)₄ ribbon oriented in the (1, 0, 0) direction. V⁴⁺ is bonded to one O²⁻ and five F¹⁻ atoms to form distorted VOF₅ octahedra that share corners with two equivalent CuO₂F₄ octahedra and an... | V2CuH14C2N2(OF2)4 | null |
mp-1197039 | P1
11.58309111 7.91226434 10.98738588
109.312 120.613 84.703
K 1 0.28467000 0.75030300 0.58358300
K 1 0.71533000 0.24969700 0.41641700
K 1 0.16936900 0.47452800 0.81104800
K 1 0.83063100 0.52547200 0.18895200
P 1 0.15698000 0.45003800 0.21033500
P 1 0.84302000 0.54996200 0.78966500
P 1 0.94587900 0.26135500 0.90880300
... | 0.622988 | -1.534932 | false | 1.0776 | false | 0.659384 | null | null | null | K₂PtCP₄NSO₁₁ crystallizes in the triclinic P̅1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 7-coordinate geometry to one N³⁻, one S²⁻, and five O²⁻ atoms. The K-N bond length is 2.74 Å. The K-S bond length is 3.34 Å. There are a spread of K-O bond distances ranging from 2... | K2P4PtCSNO11 | null |
mp-1197223 | P1
5.62754300 6.21215961 12.53102599
92.2318 92.5721 94.0593
Na 1 0.48222200 0.90765800 0.68631900
Na 1 0.51777800 0.09234200 0.31368100
Na 1 0.88779400 0.90353000 0.88359100
Na 1 0.11220600 0.09647000 0.11640900
Zn 1 0.50000000 0.50000000 0.50000000
P 1 0.63791300 0.39598700 0.75059800
P 1 0.36208700 0.60401300 0.2494... | 0.089127 | -1.571467 | false | 4.5982 | false | 4.875782 | null | null | null | Na₄ZnC₂P₄H₁₆(NO₈)₂ crystallizes in the triclinic P̅1 space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded to six O²⁻ atoms to form distorted NaO₆ pentagonal pyramids that share a cornercorner with one NaO₆ octahedra, a cornercorner with one ZnO₆ octahedra, corners with two PCO₃ t... | Na4ZnP4H16C2(NO8)2 | null |
mp-1199171 | P1
8.59530400 8.98725841 9.14609237
74.3453 76.7014 64.9087
Co 1 0.00000000 0.00000000 0.00000000
H 1 0.60106000 0.60680200 0.38545900
H 1 0.39894000 0.39319800 0.61454100
H 1 0.73347200 0.38627900 0.40706200
H 1 0.26652800 0.61372100 0.59293800
H 1 0.82359400 0.53990800 0.29794500
H 1 0.17640600 0.46009200 0.70205500
... | 0.330295 | -0.558141 | false | 1.4274 | false | -0.231806 | null | null | null | CoH₈(N₂Cl)₂(CNH₄SO₂)₄ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of four CNH₄SO₂ clusters and one CoH₈(N₂Cl)₂ cluster. In two of the CNH₄SO₂ clusters, C¹⁻ is bonded in a trigonal non-coplanar geometry to three H¹⁺ and one S⁵⁺ atom. All ... | CoH24C4S4N8(ClO4)2 | null |
mp-1200262 | P1
11.24458300 11.38539963 12.52294774
109.008 97.1338 117.17
Na 1 0.01668800 0.41697400 0.80654400
Na 1 0.98331200 0.58302600 0.19345600
Na 1 0.82709800 0.45305300 0.41215400
Na 1 0.17290200 0.54694700 0.58784600
Na 1 0.75973600 0.47061900 0.68786900
Na 1 0.24026400 0.52938100 0.31213100
Na 1 0.38301100 0.81411800 0.9... | 0.066994 | -1.387632 | false | 4.5891 | false | 3.597534 | null | null | null | Na₄ZnC₃P₃NH₂₈O₂₀(H₂O)₂ crystallizes in the triclinic P̅1 space group. The structure consists of four H₂O clusters inside a Na₄ZnC₃P₃NH₂₈O₂₀ framework. In each H₂O cluster, there are two inequivalent H¹⁺ sites. In the first H¹⁺ site, H¹⁺ is bonded in a single-bond geometry to one O²⁻ atom. The H-O bond length is 1.01 Å.... | Na4ZnP3H32C3NO22 | null |
mp-1200476 | P1
6.26399500 10.13147383 11.34117445
100.5 91.8767 101.96
Ag 1 0.37249300 0.46493200 0.61391800
Ag 1 0.62750700 0.53506800 0.38608200
H 1 0.82277100 0.16401500 0.57046400
H 1 0.17722900 0.83598500 0.42953600
H 1 0.68026700 0.29164600 0.62500300
H 1 0.31973300 0.70835400 0.37499700
H 1 0.72885300 0.03719400 0.36841900
... | 0.029767 | -0.513273 | false | 3.0284 | false | 0.359435 | null | null | null | (AgC₃H₁₂(N₂S)₃)₂(H₂O)₂Cl₂ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of one AgC₃H₁₂(N₂S)₃ cluster, two Cl₂ clusters, and two H₂O clusters. In the AgC₃H₁₂(N₂S)₃ cluster, Ag¹⁺ is bonded to four S²⁻ atoms to form distorted edge-sharing AgS... | AgH14C3S3N6ClO | null |
mp-1200564 | P1
10.11417614 11.02214803 13.82925575
92.2744 105.646 97.2265
Zn 1 0.90419996 0.86851903 0.91090762
Zn 1 0.09580004 0.13148097 0.08909238
Si 1 0.08962777 0.72553480 0.73348906
Si 1 0.91037223 0.27446520 0.26651094
Si 1 0.73038677 0.55270825 0.73886245
Si 1 0.26961323 0.44729175 0.26113755
Si 1 0.74651908 0.87288764 0.... | 0.108899 | -0.233788 | false | 3.4324 | false | -1.567417 | null | null | null | ZnGeSi₃C₁₁H₃₁OBr(CH₂)₂ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of four CH₂ clusters and one ZnGeSi₃C₁₁H₃₁OBr cluster. In each CH₂ cluster, C is bonded in a distorted water-like geometry to two equivalent H atoms. Both C-H bond length... | ZnSi3GeH35C13BrO | null |
mp-1201753 | P1
7.83244000 12.30385074 13.92812165
108.089 103.467 100.614
Zn 1 0.95265900 0.71759300 0.29852800
Zn 1 0.04734100 0.28240700 0.70147200
Co 1 0.46035500 0.76706800 0.74466200
Co 1 0.53964500 0.23293200 0.25533800
H 1 0.44507900 0.63166800 0.06033100
H 1 0.55492100 0.36833200 0.93966900
H 1 0.28070900 0.54759800 0.9367... | 0.010604 | -0.836699 | false | 3.2584 | false | 1.915772 | null | null | null | CoC₅H₂₂(N₅O₃)₂ZnCl₄ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two CoC₅H₂₂(N₅O₃)₂ clusters and two ZnCl₄ clusters. In each CoC₅H₂₂(N₅O₃)₂ cluster, Co²⁺ is bonded in an octahedral geometry to six O²⁻ atoms. There are a spread of Co-O ... | ZnCoH22C5N10(Cl2O3)2 | null |
mp-1202559 | P1
11.27333755 11.52945697 21.65782126
100.496 99.7306 108.801
Ga 1 0.66134593 0.57891916 0.07331712
Ga 1 0.33865407 0.42108084 0.92668288
Ga 1 0.32786073 0.92746500 0.42509499
Ga 1 0.67213927 0.07253500 0.57490501
Ga 1 0.16356915 0.91636808 0.25570946
Ga 1 0.83643085 0.08363192 0.74429054
Ga 1 0.49059779 0.15469960 0.... | 0.057535 | -1.175417 | false | 4.3039 | false | -0.850012 | null | null | null | (CH₃)₆(CH₃NH₂)₅(CH₃)₂NH₂Ga₆CP₈NH₅O₃₂F crystallizes in the triclinic P̅1 space group. The structure is two-dimensional and consists of two (CH₃)₂NH₂ clusters; twelve CH₃ clusters; ten CH₃NH₂ clusters; and one Ga₆CP₈NH₅O₃₂F sheet oriented in the (-1, 1, 1) direction. In each (CH₃)₂NH₂ cluster, there are two inequivalent ... | Ga6P8H56C14N7O32F | null |
mp-1204771 | P1
8.01198300 10.08622261 10.43622677
92.9935 110.641 93.4952
H 1 0.17933300 0.87154300 0.61964200
H 1 0.82066700 0.12845700 0.38035800
H 1 0.17970200 0.77156800 0.75907400
H 1 0.82029800 0.22843200 0.24092600
H 1 0.06233900 0.70511900 0.58464100
H 1 0.93766100 0.29488100 0.41535900
H 1 0.87906500 0.06556400 0.76793000... | 0.286709 | -0.524827 | false | 1.8271 | false | 0.896978 | null | null | null | (CH₃)₂RuC₃N₂H₇S(OCl)₃ is Indium-like structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of four CH₃ clusters and two RuC₃N₂H₇S(OCl)₃ clusters. In each CH₃ cluster, C+0.40+ is bonded in a trigonal non-coplanar geometry to three H¹⁺ atoms. There is one shorter (1.... | H13RuC5SN2(ClO)3 | null |
mp-1205229 | P1
8.54880477 8.90262108 9.06468447
74.7129 76.9188 64.8141
Ni 1 0.00000000 0.00000000 0.00000000
H 1 0.60382500 0.60573700 0.38735700
H 1 0.39617500 0.39426300 0.61264300
H 1 0.73449700 0.38236900 0.40875800
H 1 0.26550300 0.61763100 0.59124200
H 1 0.82761300 0.53511800 0.30030000
H 1 0.17238700 0.46488200 0.69970000
... | 0.308308 | -0.575412 | false | 4.1546 | false | -0.986237 | null | null | null | Ni(N₂H₄)₂Cl₂(CNH₄SO₂)₄ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of four CNH₄SO₂ clusters and one Ni(N₂H₄)₂Cl₂ cluster. In two of the CNH₄SO₂ clusters, C¹⁻ is bonded in a trigonal non-coplanar geometry to three H¹⁺ and one S⁵⁺ atom. Th... | NiH24C4S4N8(ClO4)2 | null |
mp-1205251 | P1
10.63700400 13.71964614 15.49905343
68.2568 82.3792 76.8781
Si 1 0.23481500 0.29511800 0.98544000
Si 1 0.76518500 0.70488200 0.01456000
Si 1 0.01930100 0.25622400 0.34077000
Si 1 0.98069900 0.74377600 0.65923000
B 1 0.77172000 0.22589700 0.74115400
B 1 0.22828000 0.77410300 0.25884600
H 1 0.37400200 0.43063100 0.927... | 0.507992 | -0.798145 | false | 3.5495 | false | -0.796418 | null | null | null | B(C₃F₂)₄Si₂C₆H₁₈SO₃(CF)₁₂CF₃ crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two B(C₃F₂)₄ clusters, twenty-four CF clusters, two CF₃ clusters, and two Si₂C₆H₁₈SO₃ clusters. In each B(C₃F₂)₄ cluster, B is bonded in a tetrahedral geometry to four C atoms. All B-C bond leng... | Si2BH18C31SO3F23 | null |
mp-1210688 | P1
5.61723500 7.28603345 14.70666405
92.8069 95.6167 90.6511
Na 1 0.24616700 0.73546800 0.07853400
Na 1 0.75383300 0.26453200 0.92146600
Na 1 0.28969300 0.01085000 0.26417200
Na 1 0.71030700 0.98915000 0.73582800
Na 1 0.81603200 0.01909700 0.10058500
Na 1 0.18396800 0.98090300 0.89941500
Na 1 0.00000000 0.50000000 0.50... | 0.011076 | -2.857618 | false | 0 | true | 4.119561 | null | null | null | Na₁₁TiNb₂Si₄P₂(O₁₂F)₂ is Esseneite-derived structured and crystallizes in the triclinic P̅1 space group. There are six inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 4-coordinate geometry to five O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.29-2.96 Å. In the second Na¹⁺ site... | Na11TiNb2Si4P2(O12F)2 | null |
mp-1210816 | P1
7.45743400 10.38388845 11.18245382
89.8843 70.8957 89.7009
Na 1 0.65782000 0.62546800 0.42504000
Na 1 0.34218000 0.37453200 0.57496000
Na 1 0.66503300 0.88109600 0.92468100
Na 1 0.33496700 0.11890400 0.07531900
Ca 1 0.84032000 0.36656200 0.57502500
Ca 1 0.15968000 0.63343800 0.42497500
Ca 1 0.47442400 0.90311200 0.3... | 0 | -3.512033 | true | 4.6913 | false | 6.046753 | null | null | null | Na₂Ca₄YZrSi₄(O₅F)₃ is Esseneite-derived structured and crystallizes in the triclinic P̅1 space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 6-coordinate geometry to three O²⁻ and three F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.47-2.71 Å. There are a... | Na2Ca4YZrSi4(O5F)3 | null |
mp-1211060 | P1
7.30110700 10.21571942 11.52559445
111.881 89.9808 100.726
Na 1 0.08940400 0.36029000 0.29152500
Na 1 0.91059600 0.63971000 0.70847500
Na 1 0.24858200 0.99932600 0.74546200
Na 1 0.75141800 0.00067400 0.25453800
Na 1 0.00000000 0.00000000 0.50000000
Ca 1 0.08704900 0.36697200 0.78747100
Ca 1 0.91295100 0.63302800 0.2... | 0.005673 | -3.405169 | false | 0.004 | false | 4.696994 | null | null | null | Na₅Ca₇Zr₂Ti₂Si₈(O₅F)₆ is Esseneite-derived structured and crystallizes in the triclinic P̅1 space group. There are three inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinate geometry to seven O²⁻ and one F¹⁻ atom. There are a spread of Na-O bond distances ranging from 2.37-2.83 Å. The Na-F ... | Na5Ca7Zr2Ti2Si8(O5F)6 | null |
mp-1212500 | P1
5.45028995 11.72230442 12.07849702
63.9334 76.9129 85.6902
K 1 0.37349000 0.00325400 0.25552200
K 1 0.62651000 0.99674600 0.74447800
Na 1 0.00000000 0.00000000 0.00000000
Ti 1 0.49374800 0.82142300 0.07599300
Ti 1 0.50625200 0.17857700 0.92400700
Fe 1 0.56667200 0.52154900 0.34050300
Fe 1 0.43332800 0.47845100 0.659... | 0.006261 | -2.558069 | false | 1.467 | false | 3.836248 | null | null | null | K₂NaTi₂Fe₇Si₈H₄O₃₁ crystallizes in the triclinic P̅1 space group. K¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are three shorter (2.79 Å) and one longer (2.84 Å) K-O bond length. Na¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.65-... | K2NaTi2Fe7Si8H4O31 | null |
mp-1215002 | P1
6.53473300 7.88953820 12.09124383
82.4797 82.7658 77.4019
Ag 1 0.57504600 0.66732800 0.06484600
Ag 1 0.42495400 0.33267200 0.93515400
Ag 1 0.01176100 0.62759100 0.84506700
Ag 1 0.98823900 0.37240900 0.15493300
H 1 0.26727700 0.58387000 0.26061700
H 1 0.73272300 0.41613000 0.73938300
H 1 0.51222800 0.02589900 0.64524... | 0.187751 | -0.553909 | false | 2.4575 | false | 2.710175 | null | null | null | Ag₂C₂N₄H₈S₂ClNO₃ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of two NO₃ clusters and one Ag₂C₂N₄H₈S₂Cl ribbon oriented in the (1, 0, 0) direction. In each NO₃ cluster, N+1.40- is bonded in a trigonal planar geometry to three O²⁻ atoms. There are a spread of N-O bond dist... | Ag2H8C2S2N5ClO3 | null |
mp-1219693 | P1
7.09494500 9.97987258 14.43278623
90.3709 90.0442 105.339
Sb 1 0.65759600 0.27285100 0.86311600
Sb 1 0.34135300 0.72692200 0.36325100
Sb 1 0.34240400 0.72714900 0.13688400
Sb 1 0.65864700 0.27307800 0.63674900
H 1 0.30177100 0.57100500 0.75144200
H 1 0.69822900 0.42899500 0.24855800
H 1 0.07221800 0.58502600 0.69346... | 0.315938 | -1.208603 | false | 1.6573 | false | -1.122568 | null | null | null | CH₂CSb₂HSO₅Cl₆CF₃ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two CF₃ clusters, two CH₂ clusters, and two CSb₂HSO₅Cl₆ clusters. In each CF₃ cluster, C⁴⁺ is bonded in a trigonal non-coplanar geometry to three F¹⁻ atoms. There is one sh... | Sb2H3C3SCl6O5F3 | null |
mp-1220771 | P1
9.11061085 12.12569492 12.13853903
115.403 99.2206 101.426
Rb 1 0.99332500 0.37637700 0.14769500
Rb 1 0.00667500 0.62362300 0.85230500
Rb 1 0.48121300 0.23192900 0.26346800
Rb 1 0.51878700 0.76807200 0.73653200
Nb 1 0.79414500 0.84763700 0.45435300
Nb 1 0.20585500 0.15236300 0.54564700
Nb 1 0.91025200 0.13535200 0.6... | 0.6288 | -0.837237 | false | 0.09 | false | 0.376848 | null | null | null | Rb₂Nb₃C₃N₃S₃(OCl₃)₂ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one Rb₂Nb₃C₃N₃S₃(OCl₃)₂ ribbon oriented in the (1, 0, 0) direction. There are two inequivalent Rb¹⁺ sites. In the first Rb¹⁺ site, Rb¹⁺ is bonded in a 2-coordinate geometry to one S²⁻ and two O¹⁻ atoms. T... | Rb2Nb3C3S3N3(Cl3O)2 | null |
mp-1223113 | P1
10.74870624 11.38389463 13.33065879
98.3428 93.8311 117.703
Na 1 0.17432889 0.77524073 0.33485090
Na 1 0.82567111 0.22475927 0.66514910
Na 1 0.16545961 0.57079022 0.71689303
Na 1 0.83454039 0.42920978 0.28310697
Nb 1 0.46389242 0.63415555 0.01493398
Nb 1 0.53610758 0.36584445 0.98506602
Nb 1 0.32393220 0.41131685 0.... | 0.661722 | -1.04646 | false | 0.383 | false | -0.875717 | null | null | null | Na₂Nb₂C₈NS₄O₁₉ClN₂ crystallizes in the triclinic P̅1 space group. The structure consists of four N₂ clusters inside a Na₂Nb₂C₈NS₄O₁₉Cl framework. In each N₂ cluster, N²⁺ is bonded in a 1-coordinate geometry to atoms. In the Na₂Nb₂C₈NS₄O₁₉Cl framework, there are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺... | Na2Nb2C8S4N3ClO19 | null |
mp-1223736 | P1
9.24823000 9.77907799 9.77897532
115.104 98.1675 98.2027
K 1 0.89282300 0.65099000 0.93393400
K 1 0.89254000 0.93395700 0.65116700
K 1 0.10717700 0.34901000 0.06606600
K 1 0.10746000 0.06604300 0.34883300
K 1 0.63699600 0.89258400 0.90863800
K 1 0.36300400 0.10741600 0.09136200
Na 1 0.50000400 0.61664600 0.38348400
... | 0.005076 | -3.033737 | false | 3.2034 | false | 0.801281 | null | null | null | K₆Na₃Ti₂Al₂Si₈O₂₆Cl₃ is Esseneite-derived structured and crystallizes in the triclinic P̅1 space group. There are three inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 8-coordinate geometry to six O²⁻ and two Cl¹⁻ atoms. There are a spread of K-O bond distances ranging from 2.82-3.23 Å. There is one s... | K6Na3Ti2Al2Si8Cl3O26 | null |
mp-24392 | P1
7.19954800 9.08254815 9.32809883
88.4775 102.642 98.2505
Ca 1 0.81406500 0.91908300 0.09956900
Ca 1 0.18593500 0.08091700 0.90043100
Ca 1 0.25171100 0.60712400 0.34711300
Ca 1 0.74828900 0.39287600 0.65288700
Al 1 0.35149700 0.42091300 0.06417700
Al 1 0.05257000 0.25422200 0.19988200
Al 1 0.94743000 0.74577800 0.800... | 0.002976 | -3.105087 | false | 1.7853 | false | 3.844952 | null | null | null | Ca₂FeAl₂BSi₄HO₁₆ crystallizes in the triclinic P̅1 space group. There are two inequivalent Ca²⁺ sites. In the first Ca²⁺ site, Ca²⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Ca-O bond distances ranging from 2.26-2.64 Å. In the second Ca²⁺ site, Ca²⁺ is bonded in a 7-coordinate geometr... | Ca2Al2FeSi4BHO16 | null |
mp-541083 | P1
6.76072800 7.02829687 10.51338705
89.9882 101.675 96.1819
K 1 0.66647300 0.64077300 0.28871100
K 1 0.33352700 0.35922700 0.71128900
P 1 0.09199000 0.19713200 0.26227000
P 1 0.90801000 0.80286800 0.73773000
H 1 0.15465800 0.87263200 0.27090800
H 1 0.84534200 0.12736800 0.72909200
H 1 0.96843000 0.41118700 0.09492800
... | 0.076838 | -0.978448 | false | 3.4045 | false | 0.140257 | null | null | null | KC₂PH₅S₂(NO)₃ is Indium-like structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of one KC₂PH₅S₂(NO)₃ cluster. K¹⁺ is bonded in a 3-coordinate geometry to three O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.73-2.80 Å. There are two inequivale... | KPH5C2S2(NO)3 | null |
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