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-554187 | P1
7.82323900 10.25610765 13.98037160
96.9777 102.62 108.861
Sn 1 0.62312300 0.25390900 0.78319800
Sn 1 0.37687700 0.74609100 0.21680200
H 1 0.76135700 0.64823600 0.01012500
H 1 0.83610500 0.37589400 0.50695700
H 1 0.25707400 0.22831700 0.72689100
H 1 0.35511300 0.25095500 0.62240400
H 1 0.55800000 0.45359400 0.1156440... | 0.32548 | -0.56801 | false | 4.7744 | false | -1.135422 | null | null | null | (CH₃)₃SnC₄H₁₂(SO)₂(FSO₂)₂N crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two (FSO₂)₂N clusters, six CH₃ clusters, and two SnC₄H₁₂(SO)₂ clusters. In each (FSO₂)₂N cluster, N³⁻ is bonded in a bent 120 degrees geometry to two S²⁻ atoms. There is one shorter (1.59 Å) and o... | SnH21C7S4N(O3F)2 | null |
mp-560359 | P1
10.57369500 10.85859119 18.31994367
98.1009 97.7309 105.923
Sb 1 0.50000000 0.00000000 0.00000000
Sb 1 0.00000000 0.50000000 0.50000000
Te 1 0.29474700 0.98543800 0.14410000
Te 1 0.70525300 0.01456200 0.85590000
Te 1 0.36442000 0.12985000 0.60251200
Te 1 0.76743400 0.96041500 0.13809900
Te 1 0.62707200 0.35353800 0.... | 0.04322 | -2.08068 | false | 1.5664 | false | -1.847428 | null | null | null | XeTeSCl(OF₂)₃SbTe₆(OF₅)₆ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two SbTe₆(OF₅)₆ clusters and two XeTeSCl(OF₂)₃ clusters. In one of the SbTe₆(OF₅)₆ clusters, Sb is bonded to six O atoms to form SbO₆ octahedra that share corners wi... | SbTe7SXeCl(OF4)9 | null |
mp-581488 | P1
10.05153700 10.28991108 19.09554827
89.4658 83.1822 87.7182
Sb 1 0.50000000 0.50000000 0.00000000
Sb 1 0.00000000 0.50000000 0.50000000
Te 1 0.09173100 0.11108500 0.80133300
Te 1 0.90826900 0.88891500 0.19866700
Te 1 0.54329400 0.32376100 0.83329400
Te 1 0.81407000 0.33549600 0.02872200
Te 1 0.70870200 0.30699600 0.... | 0.0432 | -2.0807 | false | 1.4924 | false | -1.825654 | null | null | null | XeTeSCl(OF₂)₃SbTe₆(OF₅)₆ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two SbTe₆(OF₅)₆ clusters and two XeTeSCl(OF₂)₃ clusters. In one of the SbTe₆(OF₅)₆ clusters, Sb is bonded to six O atoms to form SbO₆ octahedra that share corners wi... | SbTe7SXeCl(OF4)9 | null |
mp-605172 | P1
10.28508800 11.85029190 11.87296585
68.2452 80.4939 68.2081
Cu 1 0.08559000 0.66175600 0.76008400
Cu 1 0.84875400 0.13851100 0.45154000
Cu 1 0.80858200 0.81580900 0.63659000
Cu 1 0.15124600 0.86148900 0.54846000
Cu 1 0.91441000 0.33824400 0.23991600
Cu 1 0.19141800 0.18419100 0.36341000
As 1 0.61505300 0.16579800 0.... | 0.20802 | -0.210435 | false | 1.7114 | false | 0.339568 | null | null | null | (CH)₃Cu₃C₁₃As₂H₁₃Br₃(NO)₂ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of six CH clusters and one Cu₃C₁₃As₂H₁₃Br₃(NO)₂ ribbon oriented in the (1, 0, 0) direction. In each CH cluster, C is bonded in a distorted single-bond geometry to one H¹⁺ atom. The C-H bond length is 1... | Cu3As2H16C16Br3(NO)2 | null |
mp-605196 | P1
8.38847000 8.58192077 25.82384040
94.8457 92.3973 95.9652
Cs 1 0.42292600 0.85821100 0.76518700
Cs 1 0.57707400 0.14178900 0.23481300
Cu 1 0.24967100 0.15404700 0.37182000
Cu 1 0.75032900 0.84595300 0.62818000
Cu 1 0.75175700 0.59668600 0.86244300
Cu 1 0.29159900 0.55519000 0.29122900
Cu 1 0.70840100 0.44481000 0.70... | 0.138614 | -0.554981 | false | 2.5195 | false | 0.798407 | null | null | null | CsCu₃C₈As₈H₂₄(O₂I)₄ crystallizes in the triclinic P̅1 space group. Cs¹⁺ is bonded in a 10-coordinate geometry to two H¹⁺, four O²⁻, and four I¹⁻ atoms. There is one shorter (3.28 Å) and one longer (3.46 Å) Cs-H bond length. There are a spread of Cs-O bond distances ranging from 3.30-3.67 Å. There are a spread of Cs-I b... | CsCu3As8H24C8(IO2)4 | null |
mp-696989 | P1
5.92577700 7.04360911 10.22096714
90.1484 98.8059 103.042
Na 1 0.47942700 0.67230400 0.20066000
Na 1 0.52057300 0.32769600 0.79934000
P 1 0.96725200 0.24485800 0.22373800
P 1 0.03274800 0.75514200 0.77626200
H 1 0.99623300 0.91849900 0.18255600
H 1 0.00376700 0.08150100 0.81744400
H 1 0.91128000 0.41837500 0.4084400... | 0.07973 | -1.116825 | false | 3.5108 | false | 0.356259 | null | null | null | NaC₂PN₃H₅SO₄ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one NaC₂PN₃H₅SO₄ ribbon oriented in the (0, 1, 0) direction. Na¹⁺ is bonded to four O²⁻ atoms to form distorted NaO₄ trigonal pyramids that share a cornercorner with one PSN₂O tetrahedra. There are a spread of ... | NaPH5C2SN3O4 | null |
mp-698312 | P1
6.72359500 7.15440415 11.22089466
101.087 90.178 108.661
K 1 0.59369500 0.75590700 0.44914200
K 1 0.40630500 0.24409300 0.55085800
K 1 0.54991800 0.09765400 0.19234500
K 1 0.45008200 0.90234600 0.80765500
H 1 0.85402100 0.45650300 0.40107300
H 1 0.14597900 0.54349700 0.59892700
H 1 0.84712100 0.28259000 0.46593700
H... | 0.432134 | -1.095681 | false | 0 | true | -0.692933 | null | null | null | K₄PtC₆H₄S₂(NO₆)₂ 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 two equivalent N³⁻ and five O²⁻ atoms. There is one shorter (2.89 Å) and one longer (3.11 Å) K-N bond length. There are a spread of K-O bond distances ... | K4H4PtC6S2(NO6)2 | null |
mp-706528 | P1
7.50572300 8.94107244 9.66660034
112.367 98.403 92.1512
Cu 1 0.77537100 0.90818300 0.88540100
Cu 1 0.22462900 0.09181700 0.11459900
H 1 0.75071700 0.36281600 0.96620500
H 1 0.24928300 0.63718400 0.03379500
H 1 0.71754700 0.52992000 0.67970400
H 1 0.28245300 0.47008000 0.32029600
H 1 0.93896900 0.49349500 0.72871800
... | 0.463697 | -0.27944 | false | 1.4119 | false | 1.305958 | null | null | null | CuN₂H₃ClCN₂SH₂H₂O(HCl)₂ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two CN₂S clusters, two CuN₂H₃Cl clusters, two H₂ clusters, two H₂O clusters, and four HCl clusters. In each CN₂S cluster, C⁴⁺ is bonded in a linear geometry to two N³... | CuH9CSN4Cl3O | null |
mp-720410 | P1
7.06618716 10.40562636 12.17040552
92.6527 90.582 99.1417
K 1 0.22018922 0.33696323 0.09653552
K 1 0.77981078 0.66303677 0.90346448
K 1 0.72682459 0.44835639 0.34892929
K 1 0.27317541 0.55164361 0.65107071
Na 1 0.61175178 0.97801082 0.10854565
Na 1 0.38824822 0.02198918 0.89145435
Ca 1 0.08850438 0.87975483 0.406946... | 0 | -3.136824 | true | 3.4517 | false | 4.587134 | null | null | null | K₂NaCa₂TiSi₇HO₂₀ crystallizes in the triclinic P̅1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 11-coordinate geometry to eleven O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.75-3.50 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 11-coordinate geometry... | K2NaCa2TiSi7HO20 | null |
mp-721086 | P1
7.62793200 9.34574781 9.57439810
85.2374 109.446 108.044
Li 1 0.17378600 0.94103200 0.84861600
Li 1 0.82621400 0.05896800 0.15138400
Cu 1 0.50000000 0.50000000 0.50000000
P 1 0.32629900 0.20162100 0.65545100
P 1 0.67370100 0.79837900 0.34454900
P 1 0.56957100 0.00319700 0.79710400
P 1 0.43042900 0.99680300 0.2028960... | 0.047066 | -1.569997 | false | 0.4524 | false | 0.717871 | null | null | null | Li₂CuP₆(HO₅)₄(CN₃H₆)₂(H₂O)₂ crystallizes in the triclinic P̅1 space group. The structure consists of two CN₃H₆ clusters and two H₂O clusters inside a Li₂CuP₆(HO₅)₄ framework. In each CN₃H₆ cluster, C⁴⁺ is bonded in a trigonal planar geometry to three N³⁻ atoms. All C-N bond lengths are 1.34 Å. There are three inequival... | Li2CuP6H20C2(N3O11)2 | null |
mp-722316 | P1
6.20993800 6.92508256 10.81269075
88.1069 103.391 101.554
K 1 0.98647800 0.18068900 0.68309800
K 1 0.01352200 0.81931100 0.31690200
P 1 0.44025200 0.74428400 0.72808600
P 1 0.55974800 0.25571600 0.27191400
H 1 0.40334600 0.92175200 0.90247100
H 1 0.59665400 0.07824800 0.09752900
H 1 0.49468200 0.42297200 0.68537700
... | 0.058981 | -1.145284 | false | 3.7596 | false | -0.042285 | null | null | null | KC₂PN₃H₅SO₄ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of one KC₂PN₃H₅SO₄ ribbon oriented in the (0, 1, 0) direction. K¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.80-2.83 Å. There are two inequivalen... | KPH5C2SN3O4 | null |
mp-728213 | P1
10.73767200 11.00702572 13.41016768
101.525 101.631 108.611
Zn 1 0.40652400 0.69814200 0.66957800
Zn 1 0.59347600 0.30185800 0.33042200
Cr 1 0.96005900 0.95729800 0.23790300
Cr 1 0.03994100 0.04270200 0.76209700
H 1 0.86948100 0.29086100 0.16416000
H 1 0.13051900 0.70913900 0.83584000
H 1 0.02254000 0.39319600 0.145... | 0.031305 | -0.868687 | false | 3.4335 | false | -1.459137 | null | null | null | (CrC₆H₂₄(N₂O)₆)₂(ZnCl₄)₂(H₂O)₄Cl₂ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two Cl₂ clusters, two CrC₆H₂₄(N₂O)₆ clusters, four H₂O clusters, and two ZnCl₄ clusters. In each Cl₂ cluster, Cl¹⁻ is bonded in a 1-coordinate geometry to ... | ZnCrH28C6N12Cl5O8 | null |
mp-728315 | P1
8.94107200 9.66659999 7.50572232
98.403 92.1512 112.367
Cu 1 0.88540100 0.77537100 0.90818300
Cu 1 0.11459900 0.22462900 0.09181700
H 1 0.96620500 0.75071700 0.36281600
H 1 0.03379500 0.24928300 0.63718400
H 1 0.67970400 0.71754700 0.52992000
H 1 0.32029600 0.28245300 0.47008000
H 1 0.72871800 0.93896900 0.49349500
... | 1.054831 | 0.311694 | false | 0.3419 | false | 1.234173 | null | null | null | CuN₂H₃ClCN₂SH₂H₂O(HCl)₂ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two CN₂S clusters, two CuN₂H₃Cl clusters, two H₂ clusters, two H₂O clusters, and four HCl clusters. In each CN₂S cluster, C⁴⁺ is bonded in a linear geometry to two N²... | CuH9CSN4Cl3O | null |
mp-734213 | P1
10.49955000 12.35026229 7.14236636
90.7893 99.1846 92.7135
K 1 0.09980700 0.22274400 0.34310700
K 1 0.90019300 0.77725600 0.65689300
K 1 0.35070400 0.72885900 0.44852600
K 1 0.64929600 0.27114100 0.55147400
Na 1 0.11003800 0.61128100 0.97785400
Na 1 0.88996200 0.38871900 0.02214600
Ca 1 0.40679400 0.08862900 0.87893... | 3.52965 | 0.392826 | false | 0 | true | 2.769463 | null | null | null | K₂NaCa₂TiSi₇HO₂₀ crystallizes in the triclinic P̅1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.29-2.88 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 5-coordinate geometry to ... | K2NaCa2TiSi7HO20 | null |
mp-738637 | P1
13.57069336 13.62860094 19.05517363
70.7947 72.6994 62.1715
Na 1 0.00000000 0.50000000 0.50000000
Na 1 0.99253025 0.31665424 0.66059316
Na 1 0.00746975 0.68334576 0.33940684
Na 1 0.97192251 0.17858630 0.83611322
Na 1 0.02807749 0.82141370 0.16388678
Na 1 0.00000000 0.00000000 0.00000000
Bi 1 0.53180842 0.09165583 0.... | 0.362012 | -0.355716 | false | 0.0907 | false | -0.81842 | null | null | null | (NaC₆N₂H₁₄O₃)₃Bi₂I₉ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of two Bi₂I₉ clusters and one NaC₆N₂H₁₄O₃ ribbon oriented in the (0, 1, -1) direction. In each Bi₂I₉ cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six I atoms to form fa... | Na3Bi2H42C18I9(N2O3)3 | null |
mp-738718 | P1
6.48713400 13.57619580 19.63456441
89.4041 88.9064 88.0921
Na 1 0.99801900 0.44152700 0.42277700
Na 1 0.00198100 0.55847300 0.57722300
Na 1 0.24642900 0.25062600 0.36726100
Na 1 0.75357100 0.74937400 0.63273900
Na 1 0.98364700 0.93567800 0.57470400
Na 1 0.01635300 0.06432200 0.42529600
Na 1 0.91706100 0.80786000 0.9... | 0.049612 | -1.375952 | false | 4.6702 | false | -1.423796 | null | null | null | Na₃(H₂O)₁₀Na₂PH₁₄O₁₀FN(CH₃)₄H₂O(PO₃F)₂ crystallizes in the triclinic P̅1 space group. The structure is one-dimensional and consists of two H₂O clusters; two N(CH₃)₄ clusters; four PO₃F clusters; two Na₂PH₁₄O₁₀F ribbons oriented in the (1, 0, 0) direction; and one Na₃(H₂O)₁₀ ribbon oriented in the (0, 1, 0) direction. I... | Na5P3H48C4N(O9F)3 | null |
mp-743972 | P1
5.50518400 11.84451156 12.10134437
112.851 102.649 94.791
K 1 0.62739900 0.49110900 0.75773200
K 1 0.37260100 0.50889100 0.24226800
Na 1 0.00000000 0.50000000 0.50000000
Nb 1 0.56996400 0.68361000 0.58275700
Nb 1 0.43003600 0.31639000 0.41724300
Fe 1 0.50000000 0.00000000 0.00000000
Fe 1 0.91663400 0.98126200 0.8483... | 0.013202 | -2.516755 | false | 0.1119 | false | 4.496614 | null | null | null | K₂NaNb₂Fe₇Si₈H₄O₃₁ crystallizes in the triclinic P̅1 space group. K¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.80-2.89 Å. Na¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are six shorter (2.68 Å) and four longer (2.75 Å) Na-O bond l... | K2NaNb2Fe7Si8H4O31 | null |
mp-1199187 | P1
14.47210800 4.93624800 9.39123100
90 90 90
Zn 1 0.00000000 0.41001900 0.33705600
Zn 1 0.50000000 0.58998100 0.83705600
H 1 0.63026000 0.24392100 0.26814500
H 1 0.36974000 0.24392100 0.26814500
H 1 0.86974000 0.75607900 0.76814500
H 1 0.13026000 0.75607900 0.76814500
H 1 0.58740400 0.01040000 0.40185500
H 1 0.4125960... | 0.2902 | -0.654352 | false | 5.115 | false | -1.432561 | null | null | null | ZnC₂N₄H₁₂S₂(O₂Cl)₂ is Indium-like structured and crystallizes in the orthorhombic Pmn2₁ space group. The structure is zero-dimensional and consists of two ZnC₂N₄H₁₂S₂(O₂Cl)₂ clusters. Zn²⁺ is bonded in a tetrahedral geometry to two equivalent N³⁻ and two Cl¹⁻ atoms. Both Zn-N bond lengths are 2.12 Å. There is one short... | ZnH12C2S2N4(ClO2)2 | null |
mp-711343 | P1
10.59768500 14.79054700 28.50039100
90 90 90
H 1 0.88384800 0.21747000 0.88340600
H 1 0.38384800 0.78253000 0.11659400
H 1 0.38384800 0.71747000 0.61659400
H 1 0.88384800 0.28253000 0.38340600
H 1 0.77411500 0.15292700 0.85230900
H 1 0.27411500 0.84707300 0.14769100
H 1 0.27411500 0.65292700 0.64769100
H 1 0.7741150... | 1.319166 | 0.585222 | false | 0.6185 | false | -2.37613 | null | null | null | RuC₆S₃(OCl)₃RuC₆HS₃(OCl)₃C₂NH₂HC₂N crystallizes in the orthorhombic Pna2₁ space group. The structure is one-dimensional and consists of four C₂NH₂ clusters; four HC₂N clusters; four RuC₆HS₃(OCl)₃ clusters; and two RuC₆S₃(OCl)₃ ribbons oriented in the (1, -1, 0) direction. In each C₂NH₂ cluster, there are two inequivale... | H2RuC8S3N(ClO)3 | null |
mp-1198643 | P1
7.98573000 11.45337800 15.98483700
90 90 90
Zn 1 0.66109500 0.93738000 0.92122600
Zn 1 0.33890500 0.06262000 0.42122600
Zn 1 0.66109500 0.56262000 0.42122600
Zn 1 0.33890500 0.43738000 0.92122600
H 1 0.30604800 0.14966900 0.72145200
H 1 0.69395200 0.85033100 0.22145200
H 1 0.30604800 0.35033100 0.22145200
H 1 0.6939... | 0.157813 | -0.608405 | false | 3.4695 | false | -0.371882 | null | null | null | ZnC₃H₁₂SeS₃(N₃O₂)₂ is Indium-like structured and crystallizes in the orthorhombic Pca2₁ space group. The structure is zero-dimensional and consists of four ZnC₃H₁₂SeS₃(N₃O₂)₂ clusters. Zn²⁺ is bonded to three S²⁻ and one O²⁻ atom to form distorted ZnS₃O tetrahedra that share a cornercorner with one SeO₄ tetrahedra. Th... | ZnH12C3SeS3(N3O2)2 | null |
mp-1209817 | P1
7.84424200 11.36381100 11.73782100
90 90 90
Re 1 0.30189800 0.15412300 0.65614000
Re 1 0.69810200 0.84587700 0.15614000
Re 1 0.69810200 0.65412300 0.65614000
Re 1 0.30189800 0.34587700 0.15614000
H 1 0.26644500 0.21884100 0.52705000
H 1 0.73355500 0.78115900 0.02705000
H 1 0.73355500 0.71884100 0.52705000
H 1 0.2664... | 0.584941 | -0.303017 | false | 0.7563 | false | -0.320513 | null | null | null | ReHOCl₃CN₂S is Indium-derived structured and crystallizes in the orthorhombic Pca2₁ space group. The structure is zero-dimensional and consists of four CN₂S clusters and four ReHOCl₃ clusters. In each CN₂S cluster, C⁴⁺ is bonded in a 3-coordinate geometry to two N¹⁻ and one S²⁻ atom. Both C-N bond lengths are 1.40 Å. T... | ReHCSN2Cl3O | null |
mp-744190 | P1
12.43339558 12.43339558 6.47606200
90 90 117.845
K 1 0.28227200 0.78227200 0.07045000
K 1 0.78227200 0.28227200 0.92955000
K 1 0.99781300 0.49781300 0.41585800
K 1 0.49781300 0.99781300 0.58414200
Mo 1 0.14810900 0.85500700 0.56494600
Mo 1 0.85500700 0.14810900 0.43505400
Mo 1 0.64810900 0.35500700 0.43505400
Mo 1 0... | 0.279257 | -1.320753 | false | 0 | true | -1.645498 | null | null | null | K₂Mo₂(OF₃)₃N(CH₃)₄ crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of four N(CH₃)₄ clusters and two K₂Mo₂(OF₃)₃ sheets oriented in the (0, 1, 0) direction. In each N(CH₃)₄ cluster, C¹⁻ is bonded to one N²⁻ and three H¹⁺ atoms to form CH₃N tetrahedra that share a cornerc... | K2Mo2H12C4N(OF3)3 | null |
mp-1233282 | P1
7.56571141 7.98841125 9.17091800
115.848 114.335 90.1402
Mg 1 0.39165522 0.89107387 0.78274766
Zn 1 0.00804219 0.50849462 0.01625498
H 1 0.45413245 0.74726776 0.12817994
H 1 0.67518247 0.38348193 0.13024839
H 1 0.29225538 0.23485962 0.80381747
H 1 0.51013352 0.56555467 0.80010535
H 1 0.65652037 0.88881735 0.31117611... | 0.125135 | -1.058989 | false | 1.2153 | false | 0.687072 | null | null | null | MgZnC₄H₁₀(NO₅)₂Pt(NH₃)₂(H₂O)₂ is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two H₂O clusters, one MgZnC₄H₁₀(NO₅)₂ cluster, and one Pt(NH₃)₂ cluster. In each H₂O cluster, there are two inequivalent H¹⁺ sites. In the first H¹⁺ site, H¹⁺ is... | MgZnH20PtC4(NO3)4 | null |
mp-1200911 | P1
6.54307195 8.74554127 11.09060600
90 90 99.6634
Mn 1 0.00683200 0.86643900 0.99858200
Mn 1 0.99316800 0.13356100 0.49858200
P 1 0.26961400 0.24648200 0.00072800
P 1 0.73038600 0.75351800 0.50072800
H 1 0.02310300 0.47125400 0.12432200
H 1 0.97689700 0.52874600 0.62432200
H 1 0.12050300 0.45763600 0.26528500
H 1 0.87... | 0.047331 | -0.829134 | false | 4.114 | false | 3.435375 | null | null | null | MnC₃PNH₁₅(OCl)₃ is Indium-like structured and crystallizes in the monoclinic P2₁ space group. The structure is zero-dimensional and consists of two MnC₃PNH₁₅(OCl)₃ clusters. Mn²⁺ is bonded to three O²⁻ and three Cl¹⁻ atoms to form MnCl₃O₃ octahedra that share a cornercorner with one PC₃O tetrahedra. There are a spread... | MnPH15C3N(ClO)3 | null |
mp-1205154 | P1
8.96055700 13.34860900 11.54429997
90 99.6375 90
Ga 1 0.07606600 0.00213800 0.86200600
Ga 1 0.92393400 0.50213800 0.13799400
Si 1 0.42047100 0.91238800 0.14215600
Si 1 0.57952900 0.41238800 0.85784400
Si 1 0.35887200 0.16293600 0.30096800
Si 1 0.64112800 0.66293600 0.69903200
Si 1 0.21944300 0.97407000 0.41173400
Si... | 0.10291 | -0.362267 | false | 3.1254 | false | 1.78593 | null | null | null | GaCl₃Si₃C₁₀PN₂H₃₀Cl is Indium-derived structured and crystallizes in the monoclinic P2₁ space group. The structure is zero-dimensional and consists of two GaCl₃ clusters and two Si₃C₁₀PN₂H₃₀Cl clusters. In each GaCl₃ cluster, Ga³⁺ is bonded in a trigonal non-coplanar geometry to three Cl¹⁻ atoms. All Ga-Cl bond lengths... | GaSi3PH30C10(NCl2)2 | null |
mp-1210786 | P1
10.37053700 7.44006600 11.01525558
70.8415 90 90
Na 1 0.82737800 0.68751300 0.88160500
Na 1 0.32737800 0.31248700 0.11839500
Na 1 0.67226000 0.55190300 0.63231900
Na 1 0.17226000 0.44809700 0.36768100
Ca 1 0.55912500 0.44563800 0.34900900
Ca 1 0.05912500 0.55436200 0.65099100
Ca 1 0.94360000 0.30124700 0.15814400
Ca... | 0.026416 | -3.352818 | false | 0.6702 | false | 5.440411 | null | null | null | Na₂Ca₄ZrNbSi₄(O₈F)₂ is Esseneite-derived structured and crystallizes in the monoclinic P2₁ space group. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 8-coordinate geometry to six O²⁻ and two F¹⁻ atoms. There are a spread of Na-O bond distances ranging from 2.33-3.00 Å. There is one ... | Na2Ca4ZrNbSi4(O8F)2 | null |
mp-1221911 | P1
10.46150300 7.43161700 11.07844020
69.873 90 90
Na 1 0.42177900 0.95749900 0.36183500
Na 1 0.92177900 0.04250100 0.63816500
Na 1 0.56863800 0.30057300 0.12596400
Na 1 0.06863800 0.69942700 0.87403600
Ca 1 0.22138300 0.29952800 0.15854700
Ca 1 0.72138300 0.70047200 0.84145300
Ca 1 0.19048700 0.80235400 0.14989900
Ca ... | 0.072645 | -3.289744 | false | 1.8514 | false | 4.702942 | null | null | null | Na₂Ca₄ZrNbSi₄O₁₇F crystallizes in the monoclinic P2₁ space group. There are two 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 2.22-2.89 Å. The Na-F bond length is 2.60 Å. In the second Na¹⁺... | Na2Ca4ZrNbSi4O17F | null |
mp-6903 | P1
10.40147000 7.37812400 10.96446681
71.0822 90 90
Na 1 0.06809900 0.68772700 0.87817700
Na 1 0.56809900 0.31227300 0.12182300
Na 1 0.91706600 0.55256100 0.63241200
Na 1 0.41706600 0.44743900 0.36758800
Ca 1 0.68332000 0.69965600 0.84516900
Ca 1 0.91134700 0.05634200 0.63258900
Ca 1 0.18213900 0.79922700 0.14503700
Ca... | 0 | -3.362388 | true | 4.0396 | false | 1.570245 | null | null | null | Na₂Ca₄ZrNbSi₄O₁₇F is Esseneite-derived structured and crystallizes in the monoclinic P2₁ space group. There are two 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 2.32-2.98 Å. The Na-F bond ... | Na2Ca4ZrNbSi4O17F | null |
mp-738707 | P1
13.25926054 13.25926054 13.25926054
134.902 108.784 88.4015
Si 1 0.41889000 0.27031900 0.50582500
Si 1 0.58111000 0.08693500 0.85142900
Si 1 0.76449400 0.77031900 0.35142900
Si 1 0.23550600 0.58693500 0.00582500
P 1 0.28657800 0.41245400 0.41033300
P 1 0.71342200 0.12375500 0.12587600
P 1 0.00212100 0.91245400 0.625... | 0.096024 | -0.274084 | false | 2.7718 | false | -0.961441 | null | null | null | SiC₆PNH₁₈ICl is Indium-like structured and crystallizes in the orthorhombic Iba2 space group. The structure is zero-dimensional and consists of eight SiC₆PNH₁₈ICl clusters. Si⁴⁺ is bonded to three C⁴⁻ and one N³⁻ atom to form SiC₃N tetrahedra that share a cornercorner with one PC₃N tetrahedra. There is one shorter (1.... | SiPH18C6INCl | null |
mp-1221913 | P1
6.91375108 13.43394400 18.01978443
111.886 78.9556 90
Na 1 0.49919500 0.50043700 0.00139300
Na 1 0.83377500 0.16730900 0.33372300
Na 1 0.16690300 0.83371900 0.66709900
Na 1 0.49955800 0.00025200 0.99961000
Na 1 0.83413800 0.66571100 0.33194000
Na 1 0.16643100 0.33328700 0.66623500
Mg 1 0.66666700 0.71268100 0.166667... | 0.218067 | -2.614396 | false | 0.0712 | false | 3.658553 | null | null | null | Na₃Mg₂Be₆Mn₄Si₉(SnO₁₃)₃ is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.47-2.50 Å. In the second Na¹⁺ ... | Na3Mg2Mn4Be6Si9(SnO13)3 | null |
mp-1223701 | P1
8.61145907 8.61145907 8.98099417
75.4438 75.4438 73.9238
K 1 0.36037600 0.63962400 0.25000000
Rb 1 0.63936300 0.36063700 0.75000000
Mn 1 0.71744800 0.28255200 0.25000000
Mn 1 0.28245100 0.71754900 0.75000000
Ga 1 0.75491100 0.90403400 0.07153100
Ga 1 0.09596600 0.24508900 0.42846900
Ga 1 0.24518100 0.09579900 0.9287... | 0 | -2.284122 | true | 3.3545 | false | 1.041344 | null | null | null | RbKMn₂Ga₄P₆(H₂O₇)₄ crystallizes in the monoclinic C2 space group. Rb¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Rb-O bond distances ranging from 3.02-3.20 Å. K¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of K-O bond distances ranging from 3.01-3.18 Å. ... | KRbMn2Ga4P6(H2O7)4 | null |
mp-605018 | P1
11.25226200 11.32360900 14.22147200
90 90 90
Na 1 0.27614900 0.75000000 0.00000000
Na 1 0.72385100 0.25000000 0.00000000
Na 1 0.77614900 0.25000000 0.50000000
Na 1 0.22385100 0.75000000 0.50000000
Ag 1 0.75000000 0.23539600 0.75000000
Ag 1 0.75000000 0.26460400 0.25000000
Ag 1 0.25000000 0.73539600 0.75000000
Ag 1 0... | 0.270578 | -0.818667 | false | 4.119 | false | 0.51557 | null | null | null | NaAgC₄H₁₆S₄(NO₅)₂ crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two NaAgC₄H₁₆S₄(NO₅)₂ ribbons oriented in the (0, 0, 1) direction. Na¹⁺ is bonded to six O²⁻ atoms to form NaO₆ octahedra that share corners with two equivalent AgN₂O₂ tetrahedra and corners with four S... | NaAgH16C4S4(NO5)2 | null |
mp-1218668 | P1
3.77048200 11.62924600 12.13166600
90 90 90
Sr 1 0.50000000 0.00000000 0.77467200
Sr 1 0.50000000 0.33755600 0.79530500
Sr 1 0.50000000 0.66244400 0.79530500
Sr 1 0.50000000 0.00000000 0.22532800
Sr 1 0.50000000 0.33755600 0.20469500
Sr 1 0.50000000 0.66244400 0.20469500
Ca 1 0.50000000 0.00000000 0.50000000
Y 1 0.5... | 0.08213 | -2.319616 | false | 0 | true | 3.650928 | null | null | null | Sr₆CaY₂TiCu₆(HgO₁₀)₂ crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 8-coordinate geometry to eight O²⁻ atoms. There are a spread of Sr-O bond distances ranging from 2.57-2.78 Å. In the second Sr²⁺ site, Sr²⁺ is bonded in a 9-coordina... | Sr6CaY2TiCu6(HgO10)2 | null |
mp-1196552 | P1
11.67358300 20.74023700 12.30920900
90 90 90
H 1 0.71940300 0.28234300 0.79909500
H 1 0.78059700 0.21765700 0.79909500
H 1 0.28059700 0.78234300 0.70090500
H 1 0.21940300 0.71765700 0.70090500
H 1 0.28059700 0.71765700 0.20090500
H 1 0.21940300 0.78234300 0.20090500
H 1 0.71940300 0.21765700 0.29909500
H 1 0.7805970... | 0.170626 | -0.362114 | false | 0.1294 | false | 0.438831 | null | null | null | OsC₆H₂₄S₆(N₆Br)₂H₂OBr is Indium-derived structured and crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four Br clusters, four H₂O clusters, and four OsC₆H₂₄S₆(N₆Br)₂ clusters. In each Br cluster, Br is bonded in a 2-coordinate geometry to atoms. In each H₂O cluster,... | H26OsC6S6Br3N12O | null |
mp-1235195 | P1
3.89994900 3.91529115 14.63607718
91.087 90 90
Ba 1 0.50000000 0.50324200 0.87170800
Sr 1 0.50000000 0.51270700 0.21510600
Li 1 0.50000000 0.52823100 0.63500900
Nd 1 0.50000000 0.51572700 0.45615800
Tl 1 0.00000000 0.05740300 0.04151000
Cu 1 0.00000000 0.02324400 0.58740200
Cu 1 0.00000000 0.00937700 0.34457600
O 1 ... | 0.144558 | -2.07126 | false | 0 | true | 3.893648 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiBaSrNdCu₂TlO₇ sheet oriented in the (0, 0, 1) direction. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. All Li-O bond lengths are 2.11 Å. Ba²⁺ is bonded to five O²⁻ atoms to form a mixture... | BaSrLiNdTlCu2O7 | null |
mp-1235341 | P1
3.78587800 3.93637354 14.58181507
91.7679 90 90
Ba 1 0.50000000 0.50994300 0.87006800
Sr 1 0.50000000 0.49628400 0.22980600
Li 1 0.50000000 0.99456800 0.71743700
Nd 1 0.50000000 0.52194700 0.48241900
Tl 1 0.00000000 0.00851900 0.05249900
Cu 1 0.00000000 0.03937200 0.59805000
Cu 1 0.00000000 0.00774800 0.35446700
O 1... | 0.18449 | -2.031329 | false | 0 | true | 3.158354 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the monoclinic Pm space group. Li¹⁺ is bonded in a trigonal planar geometry to one O²⁻ and two equivalent O¹⁻ atoms. The Li-O bond length is 1.89 Å. Both Li-O bond lengths are 2.28 Å. Ba²⁺ is bonded in a 5-coordinate geometry to one O²⁻ and four equivalent O¹⁻ atoms. The Ba-O bond length... | BaSrLiNdTlCu2O7 | null |
mp-1235631 | P1
3.89498500 4.02463695 13.05510099
86.1601 90 90
Ba 1 0.50000000 0.42850600 0.75899500
Sr 1 0.50000000 0.57014000 0.21962900
Li 1 0.50000000 0.86067500 0.92827600
Nd 1 0.50000000 0.49739100 0.48514100
Tl 1 0.00000000 0.19215500 0.02440900
Cu 1 0.00000000 0.97118400 0.60774500
Cu 1 0.00000000 0.02359700 0.35952000
O 1... | 0.114016 | -2.101802 | false | 0 | true | 4.419547 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the monoclinic Pm space group. Li¹⁺ is bonded in a distorted trigonal planar geometry to three O²⁻ atoms. There is one shorter (1.84 Å) and two longer (2.16 Å) Li-O bond lengths. Ba²⁺ is bonded in a 6-coordinate geometry to eight O²⁻ atoms. There are a spread of Ba-O bond distances rangi... | BaSrLiNdTlCu2O7 | null |
mp-1235697 | P1
3.93014100 4.02122484 13.08154968
94.4287 90 90
Ba 1 0.50000000 0.56350000 0.77934900
Sr 1 0.50000000 0.41425700 0.24385900
Li 1 0.50000000 0.88105300 0.08929600
Nd 1 0.50000000 0.49510600 0.50271700
Tl 1 0.00000000 0.19970600 0.99443500
Cu 1 0.00000000 0.02475700 0.61949600
Cu 1 0.00000000 0.95956000 0.37729400
O 1... | 0.107931 | -2.107887 | false | 0 | true | 4.373957 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the monoclinic Pm space group. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are a spread of Li-O bond distances ranging from 1.85-2.42 Å. Ba²⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Ba-O bond distances ranging from 2.86-3.41 Å.... | BaSrLiNdTlCu2O7 | null |
mp-1236476 | P1
3.89115000 3.90723663 14.92467460
89.5644 90 90
Ba 1 0.50000000 0.50529700 0.78696400
Sr 1 0.50000000 0.53588600 0.12534600
Li 1 0.50000000 0.51858600 0.36112800
Nd 1 0.50000000 0.51278100 0.53733900
Tl 1 0.00000000 0.06272600 0.96982500
Cu 1 0.00000000 0.00967700 0.64073900
Cu 1 0.00000000 0.01655900 0.40938400
O 1... | 0.149196 | -2.066622 | false | 0 | true | 3.730745 | null | null | null | LiBaSrNdCu₂TlO₇ crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiBaSrNdCu₂TlO₇ sheet oriented in the (0, 0, 1) direction. Li¹⁺ is bonded in a 4-coordinate geometry to four O²⁻ atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Li-O bond lengths. Ba²⁺ is bo... | BaSrLiNdTlCu2O7 | null |
mp-721059 | P1
7.28949600 8.45780900 18.12793200
90 90 90
H 1 0.87258200 0.51948800 0.09250900
H 1 0.87258200 0.48051200 0.40749100
H 1 0.62741800 0.48051200 0.59250900
H 1 0.62741800 0.51948800 0.90749100
H 1 0.12741800 0.48051200 0.90749100
H 1 0.12741800 0.51948800 0.59250900
H 1 0.37258200 0.51948800 0.40749100
H 1 0.37258200 ... | 0.397453 | -0.480012 | false | 3.3226 | false | 0.233526 | null | null | null | AuC₂H₈(N₂S)₂ClO₄ is Indium-derived structured and crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of four AuC₂H₈(N₂S)₂ clusters and four ClO₄ clusters. In each AuC₂H₈(N₂S)₂ cluster, Au³⁺ is bonded in a linear geometry to two equivalent S²⁻ atoms. Both Au-S bond lengths ... | H8AuC2S2N4ClO4 | null |
mp-705526 | P1
6.55121900 14.17913200 16.85131500
90 90 90
H 1 0.06569900 0.67712500 0.85879300
H 1 0.56569900 0.82287500 0.64120700
H 1 0.93430100 0.17712500 0.64120700
H 1 0.43430100 0.32287500 0.85879300
H 1 0.93430100 0.32287500 0.14120700
H 1 0.43430100 0.17712500 0.35879300
H 1 0.06569900 0.82287500 0.35879300
H 1 0.56569900... | 0.382164 | -0.336084 | false | 3.4106 | false | 0.620419 | null | null | null | AuC₆H₁₆(N₂S)₂ClO₄ is Indium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four AuC₆H₁₆(N₂S)₂ clusters and four ClO₄ clusters. In each AuC₆H₁₆(N₂S)₂ cluster, Au³⁺ is bonded in a linear geometry to two equivalent S²⁻ atoms. Both Au-S bond lengt... | H16AuC6S2N4ClO4 | null |
mp-1197449 | P1
9.48661709 9.48661709 17.36811200
90 90 98.5715
H 1 0.38079600 0.10711500 0.16801700
H 1 0.10711500 0.38079600 0.83198300
H 1 0.38079600 0.10711500 0.33198300
H 1 0.10711500 0.38079600 0.66801700
H 1 0.61920400 0.89288500 0.83198300
H 1 0.89288500 0.61920400 0.16801700
H 1 0.61920400 0.89288500 0.66801700
H 1 0.8928... | 0.48244 | -0.183906 | false | 0.1156 | false | -0.916833 | null | null | null | (Os)₂(CN₂H₄S)₈(O₂)₃(Br)₁₆ is Indium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of thirty-two Br clusters, eight CN₂H₄S clusters, four O₂ clusters, and four Os clusters. In each Br cluster, Br+0.50+ is bonded in a 1-coordinate geometry to ato... | H16OsC4S4Br8N8O3 | null |
mp-24765 | P1
7.45880000 7.45880000 14.19037700
90 90 120.015
K 1 0.53851000 0.46149000 0.25000000
K 1 0.46149000 0.53851000 0.75000000
Ho 1 0.83089200 0.16910800 0.25000000
Ho 1 0.16910800 0.83089200 0.75000000
H 1 0.79028800 0.20971200 0.54704900
H 1 0.20971200 0.79028800 0.45295100
H 1 0.79028800 0.20971200 0.95295100
H 1 0.89... | 0.131909 | -0.802306 | false | 3.6696 | false | -0.426767 | null | null | null | RuKHoC₆H₄(N₃O)₂(H₂O)₂ crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of eight H₂O clusters; four Ru clusters; and two KHoC₆H₄(N₃O)₂ sheets oriented in the (0, 0, 1) direction. In each H₂O cluster, H¹⁺ is bonded in a single-bond geometry to one O²⁻ atom. The H-O bond len... | KHoH8RuC6(N3O2)2 | null |
mp-707926 | P1
9.00240545 9.00240545 17.08616200
90 90 99.6992
Re 1 0.84721300 0.15278700 0.75000000
Re 1 0.15278700 0.84721300 0.25000000
H 1 0.36924600 0.91650000 0.62153700
H 1 0.91650000 0.36924600 0.37846300
H 1 0.36924600 0.91650000 0.87846300
H 1 0.91650000 0.36924600 0.12153700
H 1 0.63075400 0.08350000 0.37846300
H 1 0.08... | 0.081642 | -0.715072 | false | 1.4461 | false | 0.726553 | null | null | null | ReCl₆(CN₂H₄S)₄(H₂O)₃Cl₂ is Indium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight CN₂H₄S clusters, eight Cl₂ clusters, twelve H₂O clusters, and four ReCl₆ clusters. In each CN₂H₄S cluster, C⁴⁺ is bonded in a distorted bent 120 degrees geo... | ReH22C4S4N8Cl8O3 | null |
mp-1196770 | P1
9.45131600 12.59489734 12.59489734
92.0841 90 90
Rb 1 0.72442000 0.30480800 0.30480800
Rb 1 0.27558000 0.69519200 0.69519200
Rb 1 0.22442000 0.19519200 0.19519200
Rb 1 0.77558000 0.80480800 0.80480800
Rb 1 0.50000000 0.27143400 0.72856600
Rb 1 0.00000000 0.77143400 0.22856600
Rb 1 0.50000000 0.72856600 0.27143400
Rb... | 0.264081 | -0.543398 | false | 0.6684 | false | 0.018348 | null | null | null | (RbCN)₂(RbNaC₄N₄H₆O₃)₂Mn₂N crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four Mn₂N clusters; four RbCN ribbons oriented in the (0, 0, 1) direction; and two RbNaC₄N₄H₆O₃ sheets oriented in the (0, 1, 0) direction. In each Mn₂N cluster, Mn²⁺ is bonded in a single-bond... | Rb4Na2Mn2H12C10N11O6 | null |
mp-1204309 | P1
8.75054522 8.75054522 20.00858800
90 90 91.7327
Sb 1 0.91026800 0.91026800 0.09556000
Sb 1 0.08973200 0.08973200 0.90444000
Sb 1 0.58973200 0.58973200 0.59556000
Sb 1 0.41026800 0.41026800 0.40444000
H 1 0.37653700 0.00885300 0.07314300
H 1 0.99114700 0.62346300 0.92685700
H 1 0.49114700 0.12346300 0.57314300
H 1 0.... | 0.279255 | -0.398026 | false | 0 | true | -0.377305 | null | null | null | (C₂SbN₄H₈S₂Br₃)₂O₂ is Indium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four C₂SbN₄H₈S₂Br₃ clusters and eight O₂ clusters. In each C₂SbN₄H₈S₂Br₃ cluster, C⁴⁺ is bonded in a distorted trigonal planar geometry to one N²⁻, one N³⁻, and one S²... | SbH8C2S2Br3N4O | null |
mp-1195007 | P1
13.63305653 14.09485803 16.48903065
90 90 90
Al 1 0.77640172 0.56680031 0.84309009
Al 1 0.27640172 0.93319969 0.15690991
Al 1 0.22359828 0.06680031 0.65690991
Al 1 0.72359828 0.43319969 0.34309009
Al 1 0.22359828 0.43319969 0.15690991
Al 1 0.72359828 0.06680031 0.84309009
Al 1 0.77640172 0.93319969 0.34309009
Al 1 0... | 0.035059 | -1.343223 | false | 4.4996 | false | -0.157912 | null | null | null | ZnAlB₅C₄H₁₆(N₂O₅)₂ crystallizes in the orthorhombic Pbca space group. Zn²⁺ is bonded to four N³⁻ and one O²⁻ atom to form ZnN₄O trigonal bipyramids that share a cornercorner with one BO₄ tetrahedra. There are a spread of Zn-N bond distances ranging from 2.12-2.19 Å. The Zn-O bond length is 2.10 Å. Al³⁺ is bonded in a ... | AlZnB5H16C4(N2O5)2 | null |
mp-1195948 | P1
4.11075400 7.36186300 21.94678300
90 90 90
Ag 1 0.25000000 0.50995700 0.30173000
Ag 1 0.25000000 0.99004300 0.80173000
Ag 1 0.75000000 0.49004300 0.69827000
Ag 1 0.75000000 0.00995700 0.19827000
H 1 0.25000000 0.78948100 0.54788000
H 1 0.25000000 0.71051900 0.04788000
H 1 0.75000000 0.21051900 0.45212000
H 1 0.75000... | 0.246219 | -0.348111 | false | 3.1811 | false | 3.85315 | null | null | null | AgPbC₂N₂HSO crystallizes in the orthorhombic Pnma space group. Ag¹⁺ is bonded to one C⁴⁺ and three equivalent S²⁻ atoms to form distorted corner-sharing AgCS₃ tetrahedra. The Ag-C bond length is 2.11 Å. There are two shorter (2.62 Å) and one longer (2.86 Å) Ag-S bond length. Pb²⁺ is bonded in a 6-coordinate geometry to... | AgHPbC2SN2O | null |
mp-1196439 | P1
13.19930012 13.41059125 15.43576292
90 90 90
Sn 1 0.75000000 0.28840600 0.57923192
Sn 1 0.75000000 0.78840600 0.92076808
Sn 1 0.25000000 0.71159400 0.42076808
Sn 1 0.25000000 0.21159400 0.07923192
Sn 1 0.75000000 0.55861593 0.54893825
Sn 1 0.75000000 0.05861593 0.95106175
Sn 1 0.25000000 0.44138407 0.45106175
Sn 1 0... | 0.172646 | -0.242218 | false | 3.439 | false | -0.937581 | null | null | null | Sn₂C₁₁PN₃H₃₂OCl₂ is gamma nitrogen structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Sn₂C₁₁PN₃H₃₂OCl₂ clusters. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to three C, one O, and one Cl atom to form SnC₃ClO trigonal bipyr... | Sn2PH32C11N3Cl2O | null |
mp-1212142 | P1
7.81708900 9.34195700 10.67580400
90 90 90
K 1 0.56097400 0.42030700 0.75000000
K 1 0.43902600 0.57969300 0.25000000
K 1 0.93902600 0.92030700 0.25000000
K 1 0.06097400 0.07969300 0.75000000
Cu 1 0.74566300 0.77585500 0.93538800
Cu 1 0.25433700 0.22414500 0.06461200
Cu 1 0.75433700 0.27585500 0.06461200
Cu 1 0.25433... | 0.206639 | -0.5715 | false | 2.058 | false | 2.261856 | null | null | null | KCu₂C₂N₂H₂OBr crystallizes in the orthorhombic Pnma space group. K¹⁺ is bonded in a 7-coordinate geometry to four equivalent N³⁻, two equivalent O²⁻, and one Br¹⁻ atom. There are two shorter (3.38 Å) and two longer (3.44 Å) K-N bond lengths. There is one shorter (2.80 Å) and one longer (2.94 Å) K-O bond length. The K-B... | KCu2H2C2BrN2O | null |
mp-1213094 | P1
6.50448330 14.76259023 19.47266482
90 90 90
K 1 0.16303517 0.25000000 0.15911814
K 1 0.83696483 0.75000000 0.84088186
K 1 0.33696483 0.75000000 0.65911814
K 1 0.66303517 0.25000000 0.34088186
Na 1 0.20373725 0.25000000 0.75307621
Na 1 0.79626275 0.75000000 0.24692379
Na 1 0.29626275 0.75000000 0.25307621
Na 1 0.7037... | 0.112347 | -1.460819 | false | 0.9875 | false | 0.271121 | null | null | null | Na(H₂O)₃KCuP₄H₁₂(NO₃)₄ crystallizes in the orthorhombic Pnma space group. The structure consists of two Na(H₂O)₃ ribbons oriented in the (1, 0, 0) direction inside a KCuP₄H₁₂(NO₃)₄ framework. In each Na(H₂O)₃ ribbon, Na¹⁺ is bonded to six O²⁻ atoms to form face-sharing NaO₆ octahedra. There are a spread of Na-O bond di... | KNaCuP4H18N4O15 | null |
mp-643643 | P1
4.82010800 5.91767800 20.41847500
90 90 90
Ba 1 0.25000000 0.76182600 0.08259200
Ba 1 0.25000000 0.26182600 0.41740800
Ba 1 0.75000000 0.23817400 0.91740800
Ba 1 0.75000000 0.73817400 0.58259200
H 1 0.08765400 0.88844900 0.24325500
H 1 0.41234600 0.38844900 0.25674500
H 1 0.58765400 0.11155100 0.75674500
H 1 0.91234... | 0.089709 | -1.340091 | false | 4.8714 | false | -0.268361 | null | null | null | BaCNH₂SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH₂SOCl sheets oriented in the (0, 0, 1) direction. Ba²⁺ is bonded in a 9-coordinate geometry to two equivalent N³⁻, two equivalent S²⁻, one O²⁻, and four equivalent Cl¹⁻ atoms. Both Ba-N bond lengths a... | BaH2CSNClO | null |
mp-651073 | P1
8.44603000 13.17358900 15.02722400
90 90 90
Cd 1 0.75000000 0.89112600 0.80961200
Cd 1 0.75000000 0.60887400 0.30961200
Cd 1 0.25000000 0.39112600 0.69038800
Cd 1 0.25000000 0.10887400 0.19038800
As 1 0.75000000 0.58852400 0.86368900
As 1 0.25000000 0.08852400 0.63631100
As 1 0.75000000 0.91147600 0.36368900
As 1 0.... | 0.228524 | -1.456999 | false | 3.5406 | false | -1.762825 | null | null | null | CdC₄AsN₄S(OF₃)₂AsF₆ is Indium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsF₆ clusters and four CdC₄AsN₄S(OF₃)₂ clusters. In each AsF₆ cluster, As⁵⁺ is bonded in an octahedral geometry to six F¹⁻ atoms. There are three shorter (1.77 Å... | CdAs2C4SN4(OF6)2 | null |
mp-698252 | P1
8.57384000 11.82623400 17.08588700
90 90 90
K 1 0.18136300 0.49840900 0.25000000
K 1 0.31863700 0.99840900 0.25000000
K 1 0.81863700 0.50159100 0.75000000
K 1 0.68136300 0.00159100 0.75000000
V 1 0.02319400 0.78556800 0.33810700
V 1 0.47680600 0.28556800 0.16189300
V 1 0.97680600 0.21443200 0.83810700
V 1 0.52319400... | 1.155697 | -0.469515 | false | 0.6134 | false | -1.261827 | null | null | null | KV₂C₄N₂H₂(OF)₅(C)₄ crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight C clusters and two KV₂C₄N₂H₂(OF)₅ ribbons oriented in the (0, 1, 0) direction. In each C cluster, C¹⁺ is bonded in a single-bond geometry to one C²⁺ atom. The C-C bond length is 1.30 Å. C²⁺ is bo... | KV2H2C8N2(OF)5 | null |
mp-706285 | P1
6.55316200 12.05079900 15.23669100
90 90 90
Na 1 0.54790500 0.73911700 0.02445400
Na 1 0.95209500 0.23911700 0.47554600
Na 1 0.45209500 0.26088300 0.52445400
Na 1 0.04790500 0.76088300 0.97554600
Na 1 0.45209500 0.26088300 0.97554600
Na 1 0.04790500 0.76088300 0.52445400
Na 1 0.54790500 0.73911700 0.47554600
Na 1 0.... | 0.248485 | -0.613967 | false | 1.8776 | false | 0.088015 | null | null | null | (NaC₂N₂H₂O)₂PtBr₂ crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four PtBr₂ clusters and four NaC₂N₂H₂O ribbons oriented in the (1, 0, 0) direction. In each PtBr₂ cluster, Pt⁴⁺ is bonded in a linear geometry to two Br¹⁻ atoms. There is one shorter (2.52 Å) and one lo... | Na2H4PtC4Br2(N2O)2 | null |
mp-720895 | P1
9.07233900 17.01108800 17.79470100
90 90 90
Re 1 0.34040700 0.25000000 0.56135100
Re 1 0.15959300 0.25000000 0.06135100
Re 1 0.65959300 0.75000000 0.43864900
Re 1 0.84040700 0.75000000 0.93864900
H 1 0.90593100 0.12440500 0.47180000
H 1 0.59406900 0.37559500 0.97180000
H 1 0.09406900 0.62440500 0.52820000
H 1 0.4059... | 0.08541 | -0.711304 | false | 1.3492 | false | 0.703718 | null | null | null | ReH₄(OCl₃)₂(CN₂H₄S)₄H₂OCl₂ is Indium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight CN₂H₄S clusters, eight Cl₂ clusters, four H₂O clusters, and four ReH₄(OCl₃)₂ clusters. In each CN₂H₄S cluster, there are two inequivalent C⁴⁺ sites. In t... | ReH22C4S4N8Cl8O3 | null |
mp-1218785 | P1
13.39861220 13.39814014 7.61895540
73.485 73.4782 33.0369
Sr 1 0.85732200 0.85732200 0.14267800
Sr 1 0.85733300 0.85733300 0.64266700
Sr 1 0.35733300 0.35733300 0.14266700
Sr 1 0.35531000 0.35531000 0.64469000
Sr 1 0.64469000 0.64469000 0.35531000
Sr 1 0.64266700 0.64266700 0.85733300
Sr 1 0.14266700 0.14266700 0.35... | 0.021801 | -2.122127 | false | 0 | true | 3.968013 | null | null | null | Sr₈Ca₃NdCu₈Tl₂(PbO₁₄)₂ crystallizes in the orthorhombic Fmmm space group. There are three inequivalent Sr²⁺ sites. In the first Sr²⁺ site, Sr²⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of Sr-O bond distances ranging from 2.63-2.76 Å. In the second Sr²⁺ site, Sr²⁺ is bonded in a 9-coord... | Sr8Ca3NdTl2Cu8(PbO14)2 | null |
mp-1201766 | P1
15.64413500 6.71879800 12.55530874
61.1242 90 90
Na 1 0.87869500 0.19855700 0.04447900
Na 1 0.12130500 0.19855700 0.54447900
Cu 1 0.69442200 0.49852200 0.50022600
Cu 1 0.30557800 0.49852200 0.00022600
H 1 0.91079500 0.60614300 0.79882100
H 1 0.08920500 0.60614300 0.29882100
H 1 0.95594500 0.63394500 0.91464100
H 1 0... | 0.118871 | -0.975799 | false | 3.3458 | false | 0.356165 | null | null | null | NaCuCH₈(SO₂)₆(NH₄)₄(H₂O)₂ crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of four H₂O clusters; eight NH₄ clusters; and two NaCuCH₈(SO₂)₆ ribbons oriented in the (1, 0, 1) direction. In each H₂O cluster, there are two inequivalent H sites. In the first H site, H is bonded in... | NaCuH28CS6(N2O7)2 | null |
mp-1235008 | P1
7.47207032 8.64833022 9.46868841
117.173 113.239 90
Mg 1 0.50000000 0.50000000 -0.00000000
Zn 1 0.00000000 0.50000000 -0.00000000
H 1 0.48292554 0.85705270 0.18745840
H 1 0.70453286 0.33040570 0.18745840
H 1 0.29546714 0.14294730 0.81254160
H 1 0.51707446 0.66959430 0.81254160
H 1 0.66013584 0.04510516 0.32150158
H ... | 0.208582 | -0.975542 | false | 0.6985 | false | 1.283435 | null | null | null | MgZnH₄(C₂O₅)₂Pt(NH₃)₄(H₂O)₂ crystallizes in the orthorhombic I222 space group. The structure is one-dimensional and consists of four H₂O clusters; two Pt(NH₃)₄ clusters; and two MgZnH₄(C₂O₅)₂ ribbons oriented in the (1, 0, 0) direction. In each H₂O cluster, H¹⁺ is bonded in a single-bond geometry to one O²⁻ atom. The H... | MgZnH20PtC4(NO3)4 | null |
mp-643446 | P1
8.24235690 8.24235690 8.24235690
130.031 130.031 73.357
Ca 1 0.30236800 0.30236800 0.00000000
Ca 1 0.69763200 0.69763200 0.00000000
Al 1 0.00000000 0.00000000 0.00000000
H 1 0.03578000 0.60090700 0.75943800
H 1 0.84146900 0.27634100 0.24056200
H 1 0.27634100 0.03578000 0.43487200
H 1 0.60090700 0.84146900 0.56512800... | 0.000958 | -2.172945 | false | 5.364 | false | 0.06311 | null | null | null | Ca₂AlH₈S₂Cl(O₆F)₂ crystallizes in the tetragonal I4/m space group. Ca²⁺ is bonded to four equivalent O²⁻, one Cl¹⁻, and one F¹⁻ atom to form CaClO₄F octahedra that share a cornercorner with one CaClO₄F octahedra, a cornercorner with one AlO₄F₂ octahedra, and corners with four equivalent SO₄ tetrahedra. The corner-sha... | Ca2AlH8S2Cl(O6F)2 | null |
mp-1212630 | P1
10.12324886 10.12324886 8.05776788
70.2857 70.2857 90.0721
K 1 0.20869000 0.20869000 0.96673700
K 1 0.01829300 0.01829300 0.61980400
Ba 1 0.55971200 0.55971200 0.57684600
Na 1 0.75564500 0.25474700 0.25330300
Na 1 0.25474700 0.75564500 0.25330300
Ti 1 0.85872800 0.39528300 0.77087200
Ti 1 0.39528300 0.85872800 0.770... | 0.41189 | -2.547033 | false | 0.1039 | false | 4.757922 | null | null | null | K₂Na₂BaTi₄Si₈(WO₇)₄ crystallizes in the monoclinic Cm space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 9-coordinate geometry to nine O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.88-3.50 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 7-coordinate geometry ... | K2BaNa2Ti4Si8(WO7)4 | null |
mp-1233381 | P1
6.52115776 7.48831018 9.25409774
112.954 110.666 89.959
Mg 1 0.74839512 0.56881479 0.50048332
Zn 1 0.99802352 0.48093235 0.99530791
H 1 0.45814748 0.79583040 0.16886256
H 1 0.70307440 0.34907583 0.15118730
H 1 0.27594537 0.17742405 0.80116133
H 1 0.53289785 0.61054270 0.81935353
H 1 0.64707836 0.99476569 0.29191232
... | 0.162183 | -1.021941 | false | 0.0736 | false | 2.618763 | null | null | null | MgPtZnC₄H₂₀(NO₃)₄ crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgPtZnC₄H₂₀(NO₃)₄ sheet oriented in the (0, 1, 0) direction. Mg²⁺ is bonded in a 6-coordinate geometry to one H¹⁺ and five O²⁻ atoms. The Mg-H bond length is 2.29 Å. There are a spread of Mg-O bond dista... | MgZnH20PtC4(NO3)4 | null |
mp-1210262 | P1
9.03632339 9.03632339 9.03632339
107.925 107.925 112.61
Na 1 0.66227200 0.50988500 0.67406900
Na 1 0.83581600 0.98820200 0.32593100
Na 1 0.49011500 0.16418400 0.15238600
Na 1 0.01179800 0.33772800 0.84761400
Ca 1 0.33522500 0.49979400 0.34626000
Ca 1 0.15353400 0.98896500 0.65374000
Ca 1 0.50020600 0.84646600 0.8354... | 0.016356 | -3.242017 | false | 0 | true | 1.372056 | null | null | null | Na₄Ca₄Be₄AlSi₇(O₆F)₄ crystallizes in the tetragonal I̅4 space group. Na is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Na-O bond distances ranging from 2.34-2.88 Å. There is one shorter (2.40 Å) and one longer (2.68 Å) Na-F bond length. Ca is bonded in a 8-coordinate geo... | Na4Ca4Be4AlSi7(O6F)4 | null |
mp-1194814 | P1
11.31584579 11.31584579 16.96926069
89.6619 89.6619 83.4778
Hg 1 0.90959100 0.32771700 0.65631800
Hg 1 0.32771700 0.90959100 0.15631800
Te 1 0.84852500 0.46639100 0.45202400
Te 1 0.46639100 0.84852500 0.95202400
Te 1 0.15360600 0.09440800 0.64836200
Te 1 0.09440800 0.15360600 0.14836200
Te 1 0.10839100 0.56849200 0.... | 0.270399 | -1.069509 | false | 2.0657 | false | -1.444568 | null | null | null | (N(CH₃)₄)₃HgTe₅(OF₅)₅ is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four HgTe₅(OF₅)₅ clusters and twelve N(CH₃)₄ clusters. In each HgTe₅(OF₅)₅ cluster, Hg²⁺ is bonded to five O²⁻ atoms to form distorted HgO₅ trigonal bipyramids that sha... | HgTe5H36C12N3(OF5)5 | null |
mp-1195904 | P1
9.26430079 9.26430079 15.13097737
67.6956 67.6956 48.9864
Al 1 0.58472800 0.61971100 0.03833700
Al 1 0.61971100 0.58472800 0.53833700
Zn 1 0.85137300 0.93867400 0.72612700
Zn 1 0.93867400 0.85137300 0.22612700
B 1 0.44895700 0.52551800 0.92793500
B 1 0.52551800 0.44895700 0.42793500
B 1 0.49202200 0.50768500 0.76168... | 0.040963 | -1.159467 | false | 4.6496 | false | 4.447484 | null | null | null | Al(BO₂)₅ZnC₆N₅H₂₁ crystallizes in the monoclinic Cc space group. The structure consists of four ZnC₆N₅H₂₁ clusters inside a Al(BO₂)₅ framework. In each ZnC₆N₅H₂₁ cluster, Zn²⁺ is bonded in a trigonal bipyramidal geometry to five N³⁻ atoms. There are a spread of Zn-N bond distances ranging from 2.07-2.26 Å. There are si... | AlZnB5H21C6(NO2)5 | null |
mp-1203926 | P1
14.87980348 14.87980348 7.16793963
85.6208 85.6208 142.17
H 1 0.02507700 0.25123400 0.64213300
H 1 0.25123400 0.02507700 0.14213300
H 1 0.38297800 0.69941100 0.35860000
H 1 0.69941100 0.38297800 0.85860000
H 1 0.32333800 0.70366500 0.56032000
H 1 0.70366500 0.32333800 0.06032000
H 1 0.26186300 0.55222600 0.54289600
... | 0.165605 | -1.256744 | false | 1.9685 | false | 0.113874 | null | null | null | RuCH₁₂(N₂O)₂HC₂O₄(CF₃)₃SO₂ is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve CF₃ clusters, four HC₂O₄ clusters, four RuCH₁₂(N₂O)₂ clusters, and four SO₂ clusters. In four of the CF₃ clusters, C²⁺ is bonded in a trigonal non-coplanar ... | H13RuC6SN4O8F9 | null |
mp-1225035 | P1
10.58296300 10.58296300 16.34548704
82.0791 82.0791 63.2339
La 1 0.25610900 0.74901700 0.75178300
La 1 0.74901700 0.25610900 0.25178300
P 1 0.87043600 0.85030100 0.85412700
P 1 0.14793000 0.13009900 0.64573000
P 1 0.13009900 0.14793000 0.14573000
P 1 0.85030100 0.87043600 0.35412700
H 1 0.55882800 0.18597000 0.84602... | 0.108771 | -0.468494 | false | 3.7069 | false | -0.24865 | null | null | null | LaC₁₄P₂N₇H₄₄(OCl₂)₂ is Indium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four LaC₁₄P₂N₇H₄₄(OCl₂)₂ clusters. La³⁺ is bonded to two O²⁻ and four Cl¹⁻ atoms to form LaCl₄O₂ octahedra that share corners with two PN₃O tetrahedra. There is one shorter ... | LaP2H44C14N7(Cl2O)2 | null |
mp-510635 | P1
10.47850126 10.47850126 10.09955815
70.1729 70.1729 75.3593
K 1 0.58401900 0.41817200 0.25487100
K 1 0.41817200 0.58401900 0.75487100
Na 1 0.53490300 0.93824700 0.31195400
Na 1 0.93824700 0.53490300 0.81195400
Na 1 0.46302100 0.05892200 0.71054700
Na 1 0.05892200 0.46302100 0.21054700
Li 1 0.06145400 0.93307600 0.26... | 0 | -3.001444 | true | 2.0557 | false | 3.227592 | null | null | null | KNa₂LiTi₂Fe₂(SiO₃)₈ is Esseneite-derived structured and crystallizes in the monoclinic Cc space group. K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.80-3.37 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 7-coord... | KNa2LiTi2Fe2(SiO3)8 | null |
mp-696179 | P1
9.48733246 9.48733246 6.53346680
73.158 73.158 93.4548
K 1 0.96317600 0.48275900 0.48310300
K 1 0.48275900 0.96317600 0.98310300
Na 1 0.35925300 0.54619000 0.01213100
Na 1 0.54619000 0.35925300 0.51213100
H 1 0.56990700 0.35054700 0.95402300
H 1 0.35054700 0.56990700 0.45402300
H 1 0.65354100 0.51174200 0.80539000
H... | 0.11253 | -0.716985 | false | 1.3944 | false | 0.084644 | null | null | null | KNaPtC₄N₄H₆O₃ crystallizes in the monoclinic Cc space group. K¹⁺ is bonded in a 6-coordinate geometry to four N³⁻ and two O²⁻ atoms. There are a spread of K-N bond distances ranging from 2.87-2.92 Å. There is one shorter (2.77 Å) and one longer (3.08 Å) K-O bond length. Na¹⁺ is bonded in a 5-coordinate geometry to two ... | KNaH6PtC4N4O3 | null |
mp-1202468 | P1
10.82576978 10.82576978 24.98767745
90 90 90
U 1 0.52384612 0.47615388 0.75000000
U 1 0.47615388 0.52384612 0.25000000
U 1 0.97615388 0.97615388 0.50000000
U 1 0.02384612 0.02384612 -0.00000000
P 1 0.28288326 0.21573878 0.76274683
P 1 0.71711674 0.78426122 0.26274683
P 1 0.71573878 0.21711674 0.51274683
P 1 0.284261... | 0.11974 | -0.515135 | false | 1.5766 | false | -0.833866 | null | null | null | UC₁₂P₂H₃₆Br₂(N₃O₂)₂ is Indium-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four UC₁₂P₂H₃₆Br₂(N₃O₂)₂ clusters. U⁶⁺ is bonded to four O²⁻ and two Br¹⁻ atoms to form distorted UBr₂O₄ octahedra that share corners with two equivalent PN₃O tetrahed... | UP2H36C12Br2(N3O2)2 | null |
mp-1229095 | P1
3.90459337 3.90459337 20.75238690
90 90 90
Ba 1 0.75000000 0.75000000 0.75540768
Ba 1 0.25000000 0.25000000 0.24150000
Ca 1 0.75000000 0.75000000 0.56559244
Ce 1 0.25000000 0.25000000 0.05965155
Gd 1 0.25000000 0.25000000 0.43975474
Gd 1 0.75000000 0.75000000 0.93651859
Ti 1 0.25000000 0.25000000 0.64785179
Ti 1 0.7... | 0.037378 | -3.159962 | false | 0 | true | 4.076414 | null | null | null | Ba₂CaGd₂CeTi₂(CuO₇)₂ crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded to twelve O²⁻ atoms to form distorted BaO₁₂ cuboctahedra that share corners with four equivalent BaO₁₂ cuboctahedra, faces with four equivalent BaO₁₂ cuboctahedra, faces wi... | Ba2CaCeGd2Ti2(CuO7)2 | null |
mp-1221086 | P1
7.61734100 9.79093791 9.81504757
113.34 105.14 104.993
Na 1 0.77057100 0.99987600 0.00002200
Mg 1 0.42319100 0.76967300 0.33793500
Mg 1 0.09174200 0.66494200 0.43481100
Mg 1 0.42660300 0.33656400 0.77167800
V 1 0.42319500 0.99727600 0.19157400
V 1 0.23909000 0.81280700 0.80749400
V 1 0.40823800 0.18223400 0.99969900... | 0 | -2.783118 | true | 1.4672 | false | 3.718157 | null | null | null | NaMg₃V₃Cr₃B₃Si₆H₃O₃₁ crystallizes in the triclinic P1 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 2.67-2.90 Å. There are three inequivalent Mg²⁺ sites. In the first Mg²⁺ site, Mg²⁺ is bonded to six O²⁻ atoms to form MgO₆ octahedra that... | NaMg3V3Cr3Si6B3H3O31 | null |
mp-1221915 | P1
7.25282600 10.00445076 10.99071344
90.3996 108.338 90.0984
Na 1 0.66210600 0.88420900 0.07006800
Na 1 0.34242700 0.38534900 0.42724100
Na 1 0.34396800 0.11400500 0.92869400
Na 1 0.65661400 0.61721200 0.56797800
Ca 1 0.48069400 0.60633200 0.20383200
Ca 1 0.52555700 0.10778400 0.30398200
Ca 1 0.52711500 0.39126600 0.8... | 0.036482 | -3.126096 | false | 1.7381 | false | 4.327186 | null | null | null | Na₂Ca₂Zr₂MnFeSi₄O₁₇F is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 6-coordinate geometry to five O²⁻ and one F¹⁻ atom. There are a spread of Na-O bond distances ranging from 2.35-2.63 Å. The Na-F bond... | Na2Ca2Zr2MnFeSi4O17F | null |
mp-1224604 | P1
10.11725900 10.51512271 10.51588918
75.0353 70.443 70.3107
K 1 0.24982100 0.43155500 0.56809700
K 1 0.75028500 0.56779600 0.43204700
Na 1 0.69803200 0.05142200 0.47252400
Na 1 0.80203200 0.52743500 0.94847000
Na 1 0.30197400 0.94871200 0.52718100
Na 1 0.19820800 0.47245900 0.05169300
Li 1 0.24881800 0.92697000 0.075... | 0.006682 | -3.033449 | false | 1.7582 | false | 4.920365 | null | null | null | K₂Na₄Li₂Ti₄Mn₃Fe(SiO₃)₁₆ is Esseneite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.80-3.23 Å. In the second K¹⁺ site, K... | K2Na4Li2Ti4Mn3Fe(SiO3)16 | null |
mp-562835 | P1
11.66162900 7.62824800 10.79462255
78.3646 90 90
Ga 1 0.75000000 0.21303400 0.80885900
Ga 1 0.25000000 0.78696600 0.19114100
Co 1 0.25000000 0.71323400 0.41461200
Co 1 0.75000000 0.28676600 0.58538800
P 1 0.75000000 0.32334200 0.37875500
P 1 0.25000000 0.67665800 0.62124500
H 1 0.43068500 0.09073600 0.11988200
H 1 0... | 0.191925 | -0.448185 | false | 3.4843 | false | -1.387492 | null | null | null | Co(CO)₃P(CH₃)₃GaC₃NH₉Cl₂ is Indium-derived structured and crystallizes in the monoclinic P2₁/m space group. The structure is zero-dimensional and consists of two Co(CO)₃ clusters, two GaC₃NH₉Cl₂ clusters, and two P(CH₃)₃ clusters. In each Co(CO)₃ cluster, Co²⁺ is bonded in a distorted trigonal planar geometry to three ... | GaCoPH18C9NCl2O3 | null |
mp-1213587 | P1
10.59423749 10.59423749 14.53261407
72.0967 72.0967 84.7771
K 1 0.58979078 0.58979078 0.81767196
K 1 0.41020922 0.41020922 0.18232804
K 1 0.08740952 0.08740952 0.30723886
K 1 0.91259048 0.91259048 0.69276114
Ba 1 0.39601705 0.39601705 0.67023831
Ba 1 0.60398295 0.60398295 0.32976169
Na 1 0.52198304 0.02891443 0.6147... | 0.408161 | -2.534764 | false | 0 | true | 4.532712 | null | null | null | K₄Na₄Ba₂Ti₈MnSi₁₆(W₄O₂₉)₂ crystallizes in the monoclinic C2/m space group. There are two inequivalent K¹⁺ sites. In the first K¹⁺ site, K¹⁺ is bonded in a 7-coordinate geometry to seven O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.84-3.30 Å. In the second K¹⁺ site, K¹⁺ is bonded in a 6-coordinate ... | K4Ba2Na4Ti8MnSi16(W4O29)2 | null |
mp-1201374 | P1
8.33891200 19.35050100 8.15589289
90 90.338 90
Cs 1 0.75205500 0.88273800 0.97730900
Cs 1 0.24794500 0.38273800 0.52269100
Cs 1 0.24794500 0.11726200 0.02269100
Cs 1 0.75205500 0.61726200 0.47730900
Ca 1 0.00000000 0.00000000 0.50000000
Ca 1 0.00000000 0.50000000 0.00000000
Ag 1 0.27132300 0.78270400 0.01488800
Ag 1... | 0.113709 | -0.630738 | false | 3.2679 | false | 2.624031 | null | null | null | Cs₂CaAg₂C₆H₄S₆(N₃O)₂ crystallizes in the monoclinic P2₁/c space group. Cs¹⁺ is bonded in a 8-coordinate geometry to two N³⁻, five S²⁻, and one O²⁻ atom. There is one shorter (3.73 Å) and one longer (3.75 Å) Cs-N bond length. There are a spread of Cs-S bond distances ranging from 3.81-4.17 Å. The Cs-O bond length is 3.6... | Cs2CaAg2H4C6S6(N3O)2 | null |
mp-1204520 | P1
10.70297504 14.41414806 22.67899910
108.202 90 90
Ag 1 0.44603725 0.14526825 0.52834088
Ag 1 0.05396275 0.64526825 0.02834088
Ag 1 0.55396275 0.85473175 0.47165912
Ag 1 0.94603725 0.35473175 0.97165912
B 1 0.37997724 0.42877223 0.56088369
B 1 0.12002276 0.92877223 0.06088369
B 1 0.62002276 0.57122777 0.43911631
B 1 ... | 0.299162 | -0.187649 | false | 1.9977 | false | -0.685509 | null | null | null | (BH)₄AgB₆C₆P₂NH₁₀O₃(CH₃)₈CH₂Cl₂ crystallizes in the monoclinic P2₁/c space group. The structure is zero-dimensional and consists of two AgB₆C₆P₂NH₁₀O₃ clusters, sixteen BH clusters, four CH₂Cl₂ clusters, and thirty-two CH₃ clusters. In each AgB₆C₆P₂NH₁₀O₃ cluster, Ag is bonded in a 4-coordinate geometry to two P and tw... | AgB10P2H40C15NCl2O3 | null |
mp-863003 | P1
9.59169321 9.59169321 9.59169275
113.847 113.847 113.847
Na 1 0.21919300 0.21919300 0.21919300
Al 1 0.90640500 0.57286000 0.34926300
Al 1 0.34926300 0.90640500 0.57286000
Al 1 0.57286000 0.34926300 0.90640500
Al 1 0.34926300 0.57286000 0.90640500
Al 1 0.90640500 0.34926300 0.57286000
Al 1 0.57286000 0.90640500 0.349... | 0.009142 | -2.891714 | false | 3.5914 | false | 3.72901 | null | null | null | NaFe₃Al₆B₃Si₆H₃O₃₀F crystallizes in the trigonal R3m space group. Na¹⁺ is bonded in a 10-coordinate geometry to nine O²⁻ and one F¹⁻ atom. There are a spread of Na-O bond distances ranging from 2.49-2.82 Å. The Na-F bond length is 2.69 Å. Fe²⁺ is bonded to five O²⁻ and one F¹⁻ atom to form distorted FeO₅F octahedra tha... | NaAl6Fe3Si6B3H3O30F | null |
mp-1201468 | P1
8.27030582 8.87962864 8.95489220
86.0113 69.6515 85.8174
K 1 0.42346600 0.21771200 0.58019600
K 1 0.57653400 0.78228800 0.41980400
P 1 0.18209500 0.78232700 0.26802200
P 1 0.81790500 0.21767300 0.73197800
H 1 0.20604000 0.54482400 0.40675500
H 1 0.79396000 0.45517600 0.59324500
H 1 0.38139100 0.56286700 0.22280700
H... | 0.148232 | -0.946712 | false | 2.5977 | false | 0.094829 | null | null | null | KPtC₂PN₂H₁₂(O₂Cl)₂ crystallizes in the triclinic P̅1 space group. K¹⁺ is bonded in a 11-coordinate geometry to three H¹⁺, five O²⁻, and three Cl¹⁻ atoms. There are a spread of K-H bond distances ranging from 2.83-2.87 Å. There are a spread of K-O bond distances ranging from 2.78-3.23 Å. There are a spread of K-Cl bond ... | KPH12PtC2N2(ClO2)2 | null |
mp-1221189 | P1
7.27491100 10.16318847 11.56149026
111.916 90.0864 100.45
Na 1 0.40883000 0.64271500 0.71022000
Na 1 0.59117000 0.35728500 0.28978000
Na 1 0.75427900 0.00374500 0.74609200
Na 1 0.24572100 0.99625500 0.25390800
Na 1 0.50000000 0.00000000 0.50000000
Ca 1 0.41231600 0.63353800 0.21031400
Ca 1 0.58768400 0.36646200 0.78... | 0.01978 | -3.257103 | false | 0.179 | false | 1.688134 | null | null | null | Na₅Ca₇Zr₂TiMnSi₈(O₈F)₄ is Esseneite-derived structured and crystallizes in the triclinic P̅1 space group. There are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Na-O bond distances ranging from 2.34-2.84 Å. The Na-F bond leng... | Na5Ca7Zr2TiMnSi8(O8F)4 | null |
mp-1221604 | P1
7.16945691 8.90873079 8.99546684
74.6102 74.34 105.573
Na 1 0.95461266 0.62387435 0.13756506
Na 1 0.95461266 0.12387435 0.63756506
Na 1 0.04538734 0.87612565 0.36243494
Na 1 0.04538734 0.37612565 0.86243494
Ca 1 0.50000000 0.25000000 0.25000000
Ca 1 0.50000000 0.75000000 0.75000000
Mn 1 0.50000000 0.00000000 0.00000... | 0.000259 | -2.932753 | false | 4.3124 | false | 6.613108 | null | null | null | Na₂CaMnAl₂P₂H₂(O₅F₂)₂ crystallizes in the triclinic P̅1 space group. Na¹⁺ is bonded in a 5-coordinate geometry to one O²⁻ and four F¹⁻ atoms. The Na-O bond length is 2.37 Å. There are a spread of Na-F bond distances ranging from 2.29-2.46 Å. Ca²⁺ is bonded to four O²⁻ and two equivalent F¹⁻ atoms to form CaO₄F₂ octahed... | Na2CaMnAl2P2H2(O5F2)2 | null |
mp-707264 | P1
9.64256200 9.64824090 14.26183303
87.9232 86.4778 60.2292
Na 1 0.98097200 0.99959900 0.71253200
Na 1 0.01902800 0.00040100 0.28746800
Ca 1 0.66222100 0.88833900 0.76905000
Ca 1 0.33777900 0.11166100 0.23095000
Ca 1 0.85534900 0.42666100 0.77301800
Ca 1 0.14465100 0.57333900 0.22698200
Ca 1 0.39690600 0.69343500 0.78... | 0.038313 | -1.91328 | false | 0.4797 | false | -0.876375 | null | null | null | (NaCa₃UC₃H₁₀SO₂₁F)₂(H₂O)₆O₂ crystallizes in the triclinic P̅1 space group. The structure is two-dimensional and consists of six H₂O clusters; one O₂ cluster; and two NaCa₃UC₃H₁₀SO₂₁F sheets oriented in the (0, 0, 1) direction. In each H₂O cluster, there are two inequivalent H sites. In the first H site, H is bonded in ... | NaCa3UH16C3SO25F | null |
mp-728472 | P1
7.36081800 8.79614631 16.85196532
95.7575 94.4728 90.4119
Fe 1 0.25105400 0.83110800 0.75664200
Fe 1 0.74894600 0.16889200 0.24335800
P 1 0.18641600 0.67607400 0.90580500
P 1 0.81358400 0.32392600 0.09419500
P 1 0.26593600 0.77315200 0.57350400
P 1 0.73406400 0.22684800 0.42649600
H 1 0.38799700 0.91799600 0.0600760... | 0.135968 | -0.511435 | false | 3.1831 | false | 0.290331 | null | null | null | FeC₄P₂H₁₂S₄O₄ClN(CH₃)₄ is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two FeC₄P₂H₁₂S₄O₄Cl clusters and two N(CH₃)₄ clusters. In each FeC₄P₂H₁₂S₄O₄Cl cluster, Fe²⁺ is bonded to four S²⁻ and one Cl¹⁻ atom to form distorted FeS₄Cl trigonal ... | FeP2H24C8S4NClO4 | null |
mp-746679 | P1
7.33007100 8.78068857 16.83196852
95.1692 95.481 89.9031
Co 1 0.24951900 0.82248000 0.75547600
Co 1 0.75048100 0.17752000 0.24452400
P 1 0.18147400 0.67207200 0.90312100
P 1 0.81852600 0.32792800 0.09687900
P 1 0.26920200 0.77015900 0.57424700
P 1 0.73079800 0.22984100 0.42575300
H 1 0.33073100 0.94928200 0.95643100... | 0.135531 | -0.500947 | false | 2.0123 | false | 0.283381 | null | null | null | N(CH₃)₄CoC₄P₂H₁₂S₄O₄Cl is Indium-derived structured and crystallizes in the triclinic P̅1 space group. The structure is zero-dimensional and consists of two CoC₄P₂H₁₂S₄O₄Cl clusters and two N(CH₃)₄ clusters. In each CoC₄P₂H₁₂S₄O₄Cl cluster, Co²⁺ is bonded to four S²⁻ and one Cl¹⁻ atom to form distorted CoS₄Cl trigonal ... | CoP2H24C8S4NClO4 | null |
mp-1214950 | P1
7.20708437 7.20708437 11.87746851
75.2767 75.2767 85.6743
Ba 1 0.70010000 0.81216200 0.50450100
Ba 1 0.18783800 0.29990000 0.49549900
Na 1 0.00056900 0.99943100 0.00000000
Ce 1 0.50877200 0.17433400 0.96219600
Ce 1 0.82566600 0.49122800 0.03780400
Ti 1 0.63524900 0.26416900 0.62824600
Ti 1 0.73583100 0.36475100 0.37... | 0.088512 | -3.164957 | false | 0.0072 | false | 4.541607 | null | null | null | (NaBa₂Ce₂Ti₂FeSi₈O₂₇)₂H₂ crystallizes in the monoclinic C2 space group. The structure consists of two H₂ clusters inside a NaBa₂Ce₂Ti₂FeSi₈O₂₇ framework. In each H₂ cluster, H¹⁺ is bonded in a distorted water-like geometry to atoms. In the NaBa₂Ce₂Ti₂FeSi₈O₂₇ framework, Na¹⁺ is bonded to six O²⁻ atoms to form distorte... | Ba2NaCe2Ti2FeSi8HO27 | null |
mp-1221055 | P1
9.61452010 9.61452010 7.22996037
75.4274 75.4274 113.855
Na 1 0.99546700 0.99546700 0.77979000
Mg 1 0.99859700 0.81595200 0.42623000
Mg 1 0.81595200 0.99859700 0.42623000
Al 1 0.56011500 0.33217300 0.09332100
Al 1 0.77541500 0.44328800 0.65199900
Al 1 0.66859500 0.22482400 0.42730500
Al 1 0.44328800 0.77541500 0.651... | 0.007556 | -3.040559 | false | 5.0784 | false | 6.071334 | null | null | null | NaMg₂VAl₆B₃Si₆H₃O₃₁ crystallizes in the monoclinic Cm 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 2.49-2.85 Å. Mg²⁺ is bonded to six O²⁻ atoms to form MgO₆ octahedra that share corners with two SiO₄ tetrahedra, an edgeedge with one Mg... | NaMg2Al6VSi6B3H3O31 | null |
mp-1223707 | P1
10.48244861 10.48244861 10.14416545
69.9335 69.9335 74.9888
K 1 0.41831100 0.58056500 0.75027100
K 1 0.58056500 0.41831100 0.25027100
Na 1 0.93681800 0.53759200 0.80239400
Na 1 0.46380800 0.06505600 0.69116500
Na 1 0.06505600 0.46380800 0.19116500
Na 1 0.53759200 0.93681800 0.30239400
Li 1 0.93591900 0.06815400 0.74... | 0.001986 | -3.025249 | false | 2.1473 | false | 5.235064 | null | null | null | KNa₂LiTi₂MnFe(SiO₃)₈ is Esseneite-derived structured and crystallizes in the monoclinic Cc space group. K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.83-3.33 Å. There are two inequivalent Na¹⁺ sites. In the first Na¹⁺ site, Na¹⁺ is bonded in a 6-coor... | KNa2LiTi2MnFe(SiO3)8 | null |
mp-1213447 | P1
5.40697631 7.10473773 20.84814459
90 94.2551 90
K 1 0.00000000 0.50000000 0.00000000
Ba 1 0.50000000 0.00000000 0.50000000
Na 1 0.00000000 0.50000000 0.50000000
Ca 1 0.50000000 0.00000000 0.00000000
Ti 1 0.47705789 0.50000000 0.41005462
Ti 1 0.52294211 0.50000000 0.58994538
Ti 1 0.02165916 0.00000000 0.08896574
Ti 1... | 0.357443 | -2.483717 | false | 0 | true | 2.555863 | null | null | null | KNaBaCaTi₄Fe₈Si₈(O₁₉F)₂ crystallizes in the monoclinic P2/m space group. K¹⁺ is bonded in a 10-coordinate geometry to ten O²⁻ atoms. There are a spread of K-O bond distances ranging from 2.70-3.26 Å. Na¹⁺ is bonded in a distorted q6 geometry to ten O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.63-... | KBaNaCaTi4Fe8Si8(O19F)2 | null |
mp-1215061 | P1
7.28867737 7.28867737 21.34398400
90 90 95.226
Ba 1 0.38447600 0.56027200 0.25000000
Ba 1 0.56027200 0.38447600 0.75000000
Ba 1 0.91632500 0.98317700 0.25000000
Ba 1 0.98317700 0.91632500 0.75000000
Na 1 0.95386600 0.95386600 0.00000000
Na 1 0.95386600 0.95386600 0.50000000
Ti 1 0.87680100 0.49949400 0.18581100
Ti 1... | 0.241161 | -2.79842 | false | 0.2376 | false | 4.823055 | null | null | null | NaBa₂Ti₂Re₂MnSi₈HO₂₆F crystallizes in the orthorhombic Ama2 space group. Na¹⁺ is bonded in a 6-coordinate geometry to six O²⁻ atoms. There are a spread of Na-O bond distances ranging from 2.43-2.74 Å. There are two inequivalent Ba²⁺ sites. In the first Ba²⁺ site, Ba²⁺ is bonded in a 11-coordinate geometry to one H¹⁻ an... | Ba2NaTi2MnRe2Si8HO26F | null |
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