# cif

formula: Na1.78 (Mg1.88 Al.12) Si2 O7
compound: <missing>
formula_title: <missing>
a: 4.9827
b: 4.9827
c: 6.4354
alpha: 90
beta: 90
gamma: 120
cell_volume: 138.368
crystal_density: 3.096
atoms_sites: ["NaA", "MgM", "AlM", "Si", "O1", "O2"]
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pub_title:
 Crystal structure of phase X, a high pressure alkali-rich hydrous silicate
 and its anhydrous equivalent
 Sample: JKW42

qdat:
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formula: K1.54 Mg1.92 Si2 O7
compound: <missing>
formula_title: <missing>
a: 5.0812
b: 5.0812
c: 13.2112
alpha: 90
beta: 90
gamma: 120
cell_volume: 295.397
crystal_density: 3.092
atoms_sites: ["KA", "MgM", "Si1", "Si2", "O1", "O2", "O3"]
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pub_title:
 Crystal structure of phase X, a high pressure alkali-rich hydrous silicate
 and its anhydrous equivalent
 Sample: JKW56

qdat:
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formula: O22 (Cl.02 F1.98) (Si7.44 Al.56) Mg4.74 Fe.3 Ca1.62 Na.85 Mn.04 K.15
compound: <missing>
formula_title: <missing>
a: 9.846
b: 18.009
c: 5.277
alpha: 90
beta: 104.77
gamma: 90
cell_volume: 904.781
crystal_density: 3.079
pub_title:
 Fluoro-edenite from Biancavilla (Catania, Sicily, Italy):
 Crystal chemistry of a new amphibole end-member

atoms_sites:
["O1", "O2", "Cl3", "F3", "O4", "O5", "O6", "O7", "Si1", "Al1", "Al2", "Si2", "MgM1", "FeM1", "MgM2", "FeM2", "MgM3", "FeM3", "CaM4", "NaM4", "MgM4", "MnM4", "NaA", "KA", "NaAm", "KAm", "NaA2", "KA2"]

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formula: Mg26.64 Mn119 V14.28 As6.72 Si16.56 O291.6
compound: <missing>
formula_title: <missing>
a: 8.259
b: 8.259
c: 204.3
alpha: 90
beta: 90
gamma: 120
cell_volume: 12068.517
crystal_density: 3.728
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Description and crystal structure of turtmannite, a new mineral with a
 68 Angstrom period related to mcgovernite
 Note: z-coordinate of Mn12 has been modified

atoms_sites:
["Mg1", "Mn1", "Mn2", "Mg3", "V4", "As4", "Mn5", "As6", "Mn6", "Mg7", "Mn7", "Mn8", "As9", "V9", "Mn10", "Si11", "As11", "Mn12", "Mn13", "Si14", "Mn15", "Si16", "Mn17", "V18", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9", "O10", "O11", "O12", "O13", "O14", "O15", "O16", "O17", "O18", "O19", "O20", "O21"]

atoms_x:

atoms_y:

atoms_z:

atoms_occupancy:

atoms_u_iso:

qdat:
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formula: Si23 O46 Mg3 C
compound: <missing>
pub_title: The crystal structure of low melanophlogite
formula_title: <missing>
a: 26.818
b: 26.818
c: 13.365
alpha: 90
beta: 90
gamma: 90
cell_volume: 9612.177
crystal_density: 2.027
atoms_occupancy: 0
atoms_sites:
["Si1", "Si2", "Si3", "Si4", "Si5", "Si6", "Si7", "Si8", "Si9", "Si10", "Si11", "Si12", "Si13", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9", "O10", "O11", "O12", "O13", "O14", "O15", "O16", "O17", "O18", "O19", "O20", "O21", "O22", "O23", "O24", "O25", "MgG1", "MgG2", "MgG3", "CG4"]

atoms_x:

atoms_y:

atoms_z:

atoms_u_iso:

atoms_aniso_label:
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formula: Na.335 Al3 O4.665
compound: <missing>
pub_title: Crystal structures of Na and K aluminate mullites Sample: Na
formula_title: <missing>
a: 7.6819
b: 7.6810
c: 2.91842
alpha: 90
beta: 90
gamma: 90
cell_volume: 172.200
crystal_density: 3.149
atoms_sites: ["Na", "Al1", "AlT", "AlT*", "Oab", "Oc*", "Od"]
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formula: K.335 Al3 O4.665
compound: <missing>
pub_title: Crystal structures of Na and K aluminate mullites Sample: K
formula_title: <missing>
a: 7.6934
b: 7.6727
c: 2.93231
alpha: 90
beta: 90
gamma: 90
cell_volume: 173.092
crystal_density: 3.236
atoms_sites: ["K", "Al1", "AlT", "AlT*", "Oab", "Oc*", "Od"]
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formula: Mn6.28 Ca.64 Mg.04 Zn.04 Si3 O14 H2
compound: Franklin, New Jersey, USA
formula_title: <missing>
a: 10.8259
b: 4.8565
c: 11.3758
alpha: 90
beta: 103.956
gamma: 90
cell_volume: 580.439
crystal_density: 3.917
atoms_x: AAAAAFA4EwBQOBMAUDgTAFA4EwDAMBQAYE8FAJBGAQDwwQcAQAEeAGC9FADg2g0A8FUZABCzCgDwwQcAMOcfAMD4+/+QuAcA
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pub_title:
 H positions in leucophoenicite, Mn7Si3(OH)2:
 A close relative of the hydrous B phases
 Note: Neutron powder data

atoms_sites:
["Mn1", "Mn2", "Ca2", "Mg2", "Zn2", "Mn3", "Mn4", "Si1", "Si2", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "H1", "H2"]

qdat:
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formula: Al3 Fe Si B O9
compound: <missing>
formula_title: <missing>
a: 10.343
b: 11.095
c: 5.7601
alpha: 90
beta: 90
gamma: 90
cell_volume: 661.004
crystal_density: 3.212
atoms_sites: ["Al1", "Al2", "Al3", "Fe", "Si", "B", "O1", "O2", "O3", "O4", "O5", "O6", "O7"]
atoms_x: AAAAAICEHgBY1g0AkNgFAFiNGgDgUQ8A8O8QAGAqBwCgYgcAYPEcAPBXIQBooTwAiAgLAA==
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atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: ["Al1", "Al2", "Al3", "Fe", "Si", "B", "O1", "O2", "O3", "O4", "O5", "O6", "O7"]
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pub_title:
 Ominelite, (Fe,Mg)Al3BSiO9 (Fe2+ analogue of grandidierite),
 a new mineral from porphyritic granite in Japan

qdat:
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formula: Al7 Ti.78 Fe.72 Mg2.5 O16 H
compound: <missing>
pub_title: Polysomatism in hogbomite: The crystal structures of 10T, 12H, 14T, and 24R polysomes Sample: 24R
formula_title: <missing>
a: 5.7145
b: 5.7145
c: 55.056
alpha: 90
beta: 90
gamma: 120
cell_volume: 1557.011
crystal_density: 3.738
atoms_aniso_label: "<missing>"
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atoms_sites:
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formula: Al9 Fe2.89 Mg1.61 Ti.5 O20 H
compound: <missing>
formula_title: <missing>
a: 5.722
b: 5.722
c: 23.026
alpha: 90
beta: 90
gamma: 120
cell_volume: 652.897
crystal_density: 4.010
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u23: 0
pub_title:
 Polysomatism in hogbomite: The crystal structures of 10T, 12H, 14T and 24R polysomes
 Note: Signs of x,y-coordinates of Fe7/Mg7 changed.
 Sample: 10T

atoms_sites:
["Al1", "Fe2", "Mg2", "Al3", "Fe4", "Mg4", "Ti5", "Fe5", "Mg5", "Al6", "Fe7", "Mg7", "Al8", "Fe9", "Mg9", "Al10", "O1", "O2", "O3", "O4", "O5", "O6", "O7", "O8", "O9", "O10", "H"]

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qdat:
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formula: Mg4 Al12 Ti O24 H
compound: <missing>
formula_title: <missing>
a: 5.7
b: 5.7
c: 27.6
alpha: 90
beta: 90
gamma: 120
cell_volume: 776.586
crystal_density: 3.652
atoms_occupancy: 0
atoms_u_iso: 0
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pub_title:
 Polysomatism in hogbomite: The crystal structures of 10T, 12H, 14T and 24R polysomes
 Note: Data represents a model, not experiment
 Note: Coordinates of M9, M11, O11,O12, H have been altered
 according to Shimura et al (2012)
 Sample: polytype 12H

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pub_title:
 Polysomatism in hogbomite: The crystal structures of 10T, 12H, 14T and 24R polysomes
 Note: Data represents a model, not experiment.
 Sample: polytype 14T

atoms_sites:
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pub_title:
 The crystal structure and cation ordering of phase-X -
 (K1-x-n)2(Mg1-n[Al,Cr]n)2Si2O7H2x: A potential K- and H-bearing
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formula: Na2 B4 O11.667 H8.667
compound: <missing>
pub_title: On the nature of tincalconite
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pub_title:
 The role of iron and cation order in the crystal chemistry of surinamite,
 (Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic,
 and optical spectroscopic study

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 The crystal structures of grossular and spessartine between 100 and 600 K
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 The crystal structures of grossular and spessartine between 100 and 600 K
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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 298 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 348 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 398 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 448 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 498 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 103 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 156 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 205 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 261 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 348 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 398 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 448 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 498 K

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 The crystal structures of grossular and spessartine between 100 and 600 K
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 Sample: T = 548 K

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 Sample: T = 598 K

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 Sample: T = 648 K

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pub_title:
 The structures of becquerelite and Sr-exchanged becquerelite
 put occ in tables
 Sample: Sr-exchanged becquerelite

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 0 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 2.15 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 4.21 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 5.09 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 6.00 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 7.09 GPa

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pub_title:
 High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet:
 Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa
 Sample: P = 7.78 GPa

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pub_title:
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
 (Ca.15Mg1.85Si2O6): Structural and thermodynamic behavior
 Sample: dien1 T = 1038 deg C

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pub_title:
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
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 Sample: dien1 T = 25 deg C

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pub_title:
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
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 Sample: dien2, T = 25 deg C

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pub_title:
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pub_title:
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
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atoms_sites:
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formula: K O9 Ca Cu.68 S2 H2
compound: <missing>
pub_title: Disordered distribution of Cu in the crystal structure of leightonite, K2Ca2Cu(SO4)4.2H2O
formula_title: <missing>
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b: 7.497
c: 10.097
alpha: 90
beta: 125.21
gamma: 90
cell_volume: 720.776
crystal_density: 3.064
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qdat:
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formula: Bi1.96 Ca.04 Fe1.5 Co.38 Ni.04 Al.05 Zn.01 Cu.01 As2 O12 H2
compound: <missing>
pub_title: Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
formula_title: <missing>
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b: 6.158
c: 8.972
alpha: 95.52
beta: 99.51
gamma: 92.85
cell_volume: 247.095
crystal_density: 5.821
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qdat:
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formula: Bi1.95 Ca.05 Fe1.63 Co.16 Ni.19 Zn.02 As2 O12 H3
compound: <missing>
pub_title: Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
formula_title: <missing>
a: 9.144
b: 6.146
c: 9.337
alpha: 83.30
beta: 70.67
gamma: 87.14
cell_volume: 491.733
crystal_density: 5.858
atoms_u_iso: 0
atoms_sites:
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formula: Bi2 Fe Cu As2 O12 H3
compound: <missing>
pub_title: Neustadtelite and cobaltneustadtelite, the Fe- and Co- analogues of medenbachite
formula_title: <missing>
a: 9.162
b: 6.178
c: 9.341
alpha: 83.50
beta: 71.04
gamma: 85.15
cell_volume: 496.185
crystal_density: 5.905
atoms_u_iso: 0
atoms_sites:
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compound: <missing>
pub_title: Ciprianiite and mottanaite-(Ce), two new minerals of the hellandite group from Latium (Italy)
formula_title: <missing>
a: 19.032
b: 4.746
c: 10.248
alpha: 90
beta: 110.97
gamma: 90
cell_volume: 864.351
crystal_density: 3.823
atoms_aniso_label: "<missing>"
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
formula:
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atoms_sites:
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compound: <missing>
pub_title: Ciprianiite and mottanaite-(Ce), two new minerals of the hellandite group from Latium (Italy)
formula_title: <missing>
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b: 4.729
c: 10.291
alpha: 90
beta: 111.33
gamma: 90
cell_volume: 863.993
crystal_density: 3.905
atoms_aniso_label: "<missing>"
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atoms_aniso_u22: 0
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formula:
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atoms_x:

atoms_y:

atoms_z:

atoms_occupancy:

atoms_u_iso:

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formula: Ag3 Sb2.934 As.04 Bi.026 S6
compound: <missing>
pub_title: The new mineral baumstarkite and a structural reinvestigation of aramayoite and miargyrite
formula_title: <missing>
a: 7.766
b: 8.322
c: 8.814
alpha: 100.62
beta: 104.03
gamma: 90.22
cell_volume: 542.474
crystal_density: 5.398
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pub_title: The new mineral baumstarkite and a structural reinvestigation of aramayoite and miargyrite
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compound: <missing>
pub_title: The new mineral baumstarkite and a structural reinvestigation of aramayoite and miargyrite
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compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for .17 min

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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for .5 min


formula: (Mg Al2) O4
compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for 1 min


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compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for 2 min


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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for 5 min


formula: (Mg1.001 Al1.999) O4
compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for 60 min


formula: (Mg Al2) O4
compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 900 deg C for 4320 min


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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 2 min

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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 5 min


formula: (Mg Al2) O4
compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 10 min


formula: (Mg.999 Al2.001) O4
compound: <missing>
formula_title: <missing>
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alpha: 90
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cell_volume: 528.357
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 20 min

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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 40 min

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formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
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alpha: 90
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 150 min

qdat:
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compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 1440 min


formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
gamma: 90
cell_volume: 528.416
crystal_density: 3.577
atoms_sites: ["Mg", "Al", "Al", "Mg", "O"]
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 800 deg C for 10080 min


formula: (Mg1.001 Al1.999) O4
compound: <missing>
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 10 min


formula: (Mg1.001 Al1.999) O4
compound: <missing>
formula_title: <missing>
a: 8.0838
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alpha: 90
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cell_volume: 528.259
crystal_density: 3.578
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 60 min


formula: (Mg Al2) O4
compound: <missing>
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alpha: 90
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 120 min


formula: (Mg.999 Al2.001) O4
compound: <missing>
formula_title: <missing>
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alpha: 90
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 500 min

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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 1000 min

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formula: (Mg Al2) O4
compound: <missing>
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a: 8.0848
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 5000 min


formula: (Mg Al2) O4
compound: <missing>
formula_title: <missing>
a: 8.0850
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alpha: 90
beta: 90
gamma: 90
cell_volume: 528.494
crystal_density: 3.576
atoms_sites: ["Mg", "Al", "Al", "Mg", "O"]
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pub_title:
 Kinetics of cation ordering in synthetic MgAl2O4 spinel
 Sample: annealed at 1000 deg C for 12h, then isothermally ordered at 700 deg C for 57600 min


formula: Ca.98 Mn.74 Fe2.28 Si2 O9 H
compound: <missing>
formula_title: <missing>
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alpha: 90
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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from Perda Niedda mine, Sardinia, Italy
 Sample: PN6-RT, Crystal at room temperature

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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-400, Crystal at room temperature, annealed at 400 C for 48 hrs

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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-500, Crystal at room temperature, annealed at 500 C for 48 hrs

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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-600, Crystal at room temperature, annealed at 600 C for 48 hrs

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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-650, Crystal at room temperature, annealed at 650 C for 48 hrs

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compound: <missing>
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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-675, Crystal at room temperature, annealed at 675 C for 48 hrs

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compound: <missing>
formula_title: <missing>
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alpha: 90
beta: 90
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pub_title:
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from perda Niedda mine, Sardinia, Italy
 Sample: PN6-690, Crystal at room temperature, annealed at 690 C for 48 hrs

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compound: <missing>
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pub_title:
 The substitution Fe-Al and the isosymmetric displacive phase transition
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 The substitution Fe-Al and the isosymmetric displacive phase transition
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 The substitution Fe-Al and the isosymmetric displacive phase transition
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 The substitution Fe-Al and the isosymmetric displacive phase transition
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 The substitution Fe-Al and the isosymmetric displacive phase transition
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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
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 Sample: P = 0.0001 GPa, X-ray

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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
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 Sample: P = 9.550 GPa, X-ray

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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
 F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
 Sample: P = 2.89 GPa, Neutron

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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
 F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
 Sample: P = 3.87 GPa, Neutron

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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
 F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
 Sample: P = 5.27 GPa, Neutron

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pub_title:
 High-pressure single-crystal X-ray and powder neutron study of
 F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
 Sample: P = 7.04 GPa, Neutron

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formula: Al2 Si4 O12 Ca.5
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pub_title:
 The nature of disorder in montmorillonite by simulation of X-ray powder patterns
 Note: Structural simulation model

atoms_sites:
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pub_title:
 Ferripedrizite, a new monoclinic Li amphibole end-member from the
 Eastern Pedriza Massif, Sierra de Guadarrama, Spain, and a restatement
 of the nomenclature of Mg-Fe-Mn-Li amphiboles

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pub_title:
 Description and crystal structure of vajdakite, [(MoO2)2(H2O)2As2O5].H2O -
 a new mineral from Jachymov, Czech Republic

atoms_sites:
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formula: Si O2
compound: <missing>
formula_title: <missing>
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alpha: 90
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cell_volume: 92.923
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pub_title:
 Characterization of a high-pressure phase of silica from the
 Martian meteorite Shergotty
 alpha-PbO2-like

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pub_title:
 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
 hercynite series by single-crystal X-ray diffraction
 Sample: SP3/10a

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pub_title:
 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
 hercynite series by single-crystal X-ray diffraction
 Sample: He2f/e

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pub_title:
 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
 hercynite series by single-crystal X-ray diffraction
 Sample: He3a/b

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pub_title:
 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
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 Sample: He4a/c

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 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
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 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
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 Intersite distribution of Fe2+ and Mg in the spinel (sensu stricto) -
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pub_title: Isothermal compression of staurolite: A single-crystal study Sample: P = 6.84 GPa
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pub_title: Isothermal compression of staurolite: A single-crystal study Sample: P = 8.74 GPa
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.75Sr.25TiO3, x = 0.25

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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.5Sr.5TiO3, x = 0.5

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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.4Sr.6TiO3, x = 0.6

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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: Ca.35Sr.65TiO3, x = 0.65

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pub_title: Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: SrTiO3, x = 1.0
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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: P = 4.1 GPa, Ca.35Sr.65TiO3

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pub_title:
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: P = 7.0 GPa, Ca.35Sr.65TiO3

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pub_title:
 Allabogdanite, (Fe,Ni)2P, a new mineral from the Onello meteorite:
 The occurence and crystal structure

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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 41.3 GPa
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formula: Mg C O3
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pub_title: Structural refinements of magnesite at very high pressure Sample: P = 45.6 GPa
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compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 51.8 GPa
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 56.6 GPa
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 60.2 GPa
formula_title: <missing>
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 70.7 GPa
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 71.2 GPa
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 75.7 GPa
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formula: Mg C O3
compound: <missing>
pub_title: Structural refinements of magnesite at very high pressure Sample: P = 82.6 GPa
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pub_title:
 High-pressure behaviour of bikitaite: An integrated theoretical
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formula: Li Si2 Al O7 H2
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pub_title:
 High-pressure behaviour of bikitaite: An integrated theoretical
 and experimental approach
 Sample at P = 5.7 GPa

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pub_title:
 High-pressure behaviour of bikitaite: An integrated theoretical
 and experimental approach
 Sample at P = 9.0 GPa

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pub_title: Crystal chemistry of three tourmalines by SREF, EMPA and SIMS Sample: Crystal 1
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compound: Alto Lighona pegmatite field, Zambezia, Mozambique
pub_title: Crystal chemistry of three tourmalines by SREF, EMPA and SIMS Sample: Crystal 2
formula_title: <missing>
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compound: a pegmatite at Minas Gerais, Brazil
pub_title: Crystal chemistry of three tourmalines by SREF, EMPA and SIMS Sample: Crystal 3
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compound: <missing>
pub_title: The structure of Mn-tuperssuatsiaite, a palygorskite-related mineral
formula_title: <missing>
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compound: <missing>
formula_title: <missing>
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: NiPhl#6 - Ni

qdat:
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compound: <missing>
formula_title: <missing>
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alpha: 90
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crystal_density: 2.788
atoms_sites: ["AlT", "SiT", "MgM1", "MgM2", "K", "O1", "O2", "O3", "O4", "H"]
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Phl#2 - Mg

qdat:
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formula_title: <missing>
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Coni1.8#2 - Co

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cell_volume: 502.690
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: CoAn#2 - Co
 Note: Uij's for K altered by Redhammer, 7 Nov, 2002

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formula_title: <missing>
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
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 Sample: A20#2

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formula_title: <missing>
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cell_volume: 498.561
crystal_density: 2.842
atoms_sites: ["AlT", "SiT", "MgM1", "FeM1", "MgM2", "FeM2", "K", "O1", "O2", "O3", "O4", "H"]
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: A20#4

qdat:
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formula: (Al1.04 Si2.96) (Mg2.46 Fe.54) K O12 H2
compound: <missing>
formula_title: <missing>
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b: 9.2309
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: A40#7

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formula: (Al1.08 Si2.92) (Mg2.47 Fe.53) K O12 H2
compound: <missing>
formula_title: <missing>
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c: 10.3061
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gamma: 90
cell_volume: 501.071
crystal_density: 2.876
atoms_sites: ["AlT", "SiT", "MgM1", "FeM1", "MgM2", "FeM2", "K", "O1", "O2", "O3", "O4", "H"]
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: A60#2

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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Mga1.2#1

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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Mga1.6#4

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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Sd87#4

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formula_title: <missing>
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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: GaPhl#1 - Ga

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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Ann#1

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pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
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 Sample: G-117

atoms_sites:
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formula_title: <missing>
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alpha: 90
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cell_volume: 504.223
crystal_density: 3.191
pub_title:
 Single-crystal structure refinements and crystal chemistry of
 synthetic trioctahedral micas KM3(Al,Si)4O10(OH)2, where
 M = Ni, Mg, Co, Fe, Al
 Sample: Sdp#3

atoms_sites:
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formula: Mn.5 O2.544 Na.364 H1.088
compound: <missing>
pub_title: Structure of synthetic Na-rich birnessite: Evidence for a triclinic one-layer unit cell
formula_title: <missing>
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formula: (Al2 Mg) O4
compound: <missing>
formula_title: <missing>
a: 8.08149
b: 8.08149
c: 8.08149
alpha: 90
beta: 90
gamma: 90
cell_volume: 527.806
crystal_density: 3.581
atoms_sites: ["AlM", "MgM", "MgT", "AlT", "O"]
atoms_x: gIQeAICEHgAgoQcAIKEHAHAHEAA=
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pub_title:
 Synthetic MgAl2O4 (spinel) at high pressure conditions (0.0001-30 GPa):
 A synchrotron X-ray powder diffraction study
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pub_title:
 Synthetic MgAl2O4 (spinel) at high pressure conditions (0.0001-30 GPa):
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pub_title:
 Synthetic MgAl2O4 (spinel) at high pressure conditions (0.0001-30 GPa):
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 P = 25.1 GPa

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pub_title:
 Synthetic MgAl2O4 (spinel) at high pressure conditions (0.0001-30 GPa):
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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Dunton Gem Min, Oxford County, Maine at T = 15 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
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 Sample: from Dunton Gem Min, Oxford County, Maine at T = 75 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
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 Sample: from Dunton Gem Min, Oxford County, Maine at T = 150 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
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 Sample: from Dunton Gem Min, Oxford County, Maine at T = 225 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
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 Sample: from Dunton Gem Min, Oxford County, Maine at T = 295 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
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 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 15 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 75 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 150 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 225 K

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 295 K
 Note: O3-x coordinate modified

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample AF-46: from Karibib, South Africa at T = 12 K
 Natural Museum of Natural History, Washington D.C. #105914

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample AF-46: from Karibib, South Africa at T = 100 K
 Natural Museum of Natural History, Washington D.C. #105914

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample AF-46: from Karibib, South Africa at T = 200 K
 Natural Museum of Natural History, Washington D.C. #105914

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample AF-46: from Karibib, South Africa at T = 295 K
 Natural Museum of Natural History, Washington D.C. #105914

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pub_title:
 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
 A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
 and REDOR NMR study
 Sample: from Chursdorf, near Penig, Saxony, Germany at T = 20 K

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pub_title:
 An X-ray Rietveld, infrared, and Mossbauer spectral study of the
 NaMn(Fe1-xInx)2(PO4)3 alluaudite-type solid solution
 Sample: x = 0.25, NaMnFe1.5In0.5(PO4)3

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pub_title:
 An X-ray Rietveld, infrared, and Mossbauer spectral study of the
 NaMn(Fe1-xInx)2(PO4)3 alluaudite-type solid solution
 Sample: x = 0.50, NaMnFeIn(PO4)3

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pub_title:
 An X-ray Rietveld, infrared, and Mossbauer spectral study of the
 NaMn(Fe1-xInx)2(PO4)3 alluaudite-type solid solution
 Sample: x = 0.75, NaMnFe.5In1.5(PO4)3

atoms_sites:
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formula: Ca1.11 Ce2.89 Al3.11 Mg.54 Fe.35 Si5 O22 H2
compound: <missing>
formula_title: <missing>
a: 17.770
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pub_title:
 Gatelite-(Ce), a new REE-bearing mineral from Trimouns, French Pyrenees:
 Crystal structure and polysomatic relationships with epidote and
 tornebohmite-(Ce)

atoms_sites:
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formula: Al3 P2 F2 O16
compound: <missing>
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pub_title:
 A model for the structure of the hydrated aluminum phosphate, kingite
 determined by ab initio powder diffraction methods

atoms_sites:
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formula: U2 P2 Ca.86 O23 H22
compound: <missing>
pub_title: The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11
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pub_title:
 Hydrogen-bonded water in laumontite I: X-ray powder diffraction
 study of water site occupancy and structural changes in laumontite
 during room-temperature isothermal hydration/dehydration
 Sample: P = 0.11 mbar PH2O

atoms_sites:
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pub_title:
 Hydrogen-bonded water in laumontite I: X-ray powder diffraction
 study of water site occupancy and structural changes in laumontite
 during room-temperature isothermal hydration/dehydration
 Sample: P = 16.4 mbar PH2O

atoms_sites:
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pub_title:
 Hydrogen-bonded water in laumontite I: X-ray powder diffraction
 study of water site occupancy and structural changes in laumontite
 during room-temperature isothermal hydration/dehydration
 Sample: P = P = 37.6 mbar PH2O

atoms_sites:
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formula: Ca Sn Si O5
compound: <missing>
pub_title: Pressure-induced phase transition in malayaite, CaSnOSiO4 Sample: at P = 0.0 GPa
formula_title: <missing>
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formula: Ca Sn Si O5
compound: <missing>
pub_title: Pressure-induced phase transition in malayaite, CaSnOSiO4 Sample: at P = 4.238 GPa
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formula: Ca Sn Si O5
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formula: Ca Sn Si O5
compound: <missing>
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formula: Ti2 Ca O6 H2
compound: alkaline rocks in the Afrikanda massif, Kola Peninsula, Russia
pub_title: Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula
formula_title: <missing>
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formula: Pb Ca2 Al F9
compound: <missing>
formula_title: <missing>
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b: 7.516
c: 12.206
alpha: 98.86
beta: 96.91
gamma: 90.00
cell_volume: 694.757
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atoms_sites: ["Pb1", "Ca1", "Ca2", "Al1", "F1", "F2", "F3", "F4", "F5", "F6", "F7", "F8", "F9"]
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pub_title:
 Order-disorder approach to calcioaravaipaite, [PbCa2Al(F,OH)9]:
 The crystal structure of the triclinic MDO polytype

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formula: Pb9.536 As17.464 S35
compound: <missing>
formula_title: <missing>
a: 37.71
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alpha: 90
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cell_volume: 5857.537
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pub_title:
 Another step toward understanding the true nature of sartorite:
 Determination and refinement of a ninefold superstructure

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formula: Sb2 Co O18
compound: <missing>
pub_title: Isotypism of Co(H2O)6[Sb(OH)6]2 with brandholzite and bottinoite
formula_title: Co(H2O)6[Sb(OH)6]2
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formula: Ca.61 Fe.13 Mg.43 Mn.01 K.17 Na.05 Al Si1.61 O6
compound: <missing>
formula_title: <missing>
a: 9.773
b: 8.926
c: 5.269
alpha: 90
beta: 105.75
gamma: 90
cell_volume: 442.378
crystal_density: 3.284
atoms_sites: ["Ca2", "Fe2", "Mg2", "Mn2", "K2", "Na2", "Al1", "Mg1", "SiT", "AlT", "O1", "O2", "O3"]
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pub_title:
 Ultrapotassic clinopyroxene from the Kumdy-Kol microdiamond mine, Kokchetav
 Complex, Kazakhstan: Occurrence, composition and crystal-chemical characterization

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formula: Sr2.116 (Si13.5 Al4.5) O48.88 H25.76
compound: <missing>
formula_title: <missing>
a: 17.714
b: 18.000
c: 7.430
alpha: 90
beta: 116.627
gamma: 90
cell_volume: 2117.814
crystal_density: 2.343
pub_title:
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: fully hydrated at room temperature

atoms_sites:
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formula: Sr2.094 (Si13.5 Al4.5) O48.49 H24.98
compound: <missing>
formula_title: <missing>
a: 17.698
b: 17.970
c: 7.426
alpha: 90
beta: 116.653
gamma: 90
cell_volume: 2110.757
crystal_density: 2.337
pub_title:
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 100 deg C, measured at -170 deg C

atoms_sites:
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formula: Sr2.079 (Si13.5 Al4.5) O45.29 H18.58
compound: <missing>
formula_title: <missing>
a: 17.643
b: 17.842
c: 7.418
alpha: 90
beta: 116.851
gamma: 90
cell_volume: 2083.326
crystal_density: 2.273
pub_title:
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 150 deg C, measured at -170 deg C

atoms_sites:
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formula: Sr2.678 (Si13.5 Al4.5) O44.58 H17.16
compound: <missing>
formula_title: <missing>
a: 17.642
b: 17.775
c: 7.414
alpha: 90
beta: 116.897
gamma: 90
cell_volume: 2073.422
crystal_density: 2.348
pub_title:
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 200 deg C, measured at -170 deg C

atoms_sites:
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atoms_u_iso:

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formula: Sr1.73 (Si13.5 Al4.5) O44.3 H16.6
compound: <missing>
formula_title: <missing>
a: 17.60
b: 17.59
c: 7.408
alpha: 90
beta: 116.76
gamma: 90
cell_volume: 2047.776
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pub_title:
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 250 deg C, measured at -170 deg C

atoms_sites:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 7.3936910
b: 6
c: 3.4641016
alpha: 90
beta: 117.9383
gamma: 90
cell_volume: 135.765
crystal_density: 9.823
atoms_sites: ["Mg1", "Mg2", "Si", "O1", "O2", "O3"]
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atoms_y: +PI3AEBCDwAIFgUACBYFAEBCDwD48jcA
atoms_z: QEIPAEBCDwDYKBgAKLcMAFjNEQBYzREA
atoms_occupancy: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #1 based on HCP stacking sequence ABAB. Has the bonding topology of
 observed HT-C2/c pyroxenes.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 6.5319726
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 135.764
crystal_density: 9.823
atoms_sites: ["Mg1", "Mg2", "SiA", "SiB", "O1A", "O1B", "O2A", "O2B", "O3A", "O3B"]
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atoms_y: CBYFAEBCDwD48jcACBYFAPjyNwAIFgUAwMYtAEBCDwD48jcA+PI3AA==
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pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #2 based on stacking sequence ABAC. Ideal analogue of  protopyroxene,
 high-P protopyroxene.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 6.6332495
b: 6
c: 3.4641016
alpha: 90
beta: 100.0250
gamma: 90
cell_volume: 135.764
crystal_density: 9.823
atoms_sites: ["SiA", "SiB", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B"]
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atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #3a based on stacking sequence ABABCACABCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 6.9282032
b: 6
c: 3.4641016
alpha: 90
beta: 109.4712
gamma: 90
cell_volume: 135.765
crystal_density: 9.823
atoms_sites: ["SiA", "SiB", "Mg1", "Mg2", "O1A", "O1B", "O2A", "O2B", "O3A", "O3B"]
atoms_x: kNADABBVIgBAQg8AQEIPAOBnNQBg4xYAIKEHAKAlJgAgoQcAoCUmAA==
atoms_y: VVgUAMjcMgCrsCgAAAAAAFVYFADI3DIAgIQeAAAAAABVWBQAq7AoAA==
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pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #3b based on stacking sequence ABABCACABCBC. Ideal analogue of low
 clinopyroxene.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 6.6332495
b: 6.0
c: 3.4641016
alpha: 90
beta: 100.0250
gamma: 90
cell_volume: 135.764
crystal_density: 9.823
atoms_sites: ["Si", "Mg1", "Mg2", "O1", "O2", "O3"]
atoms_x: 0BITAAAAAAAAAAAAIKEHAGDjFgBg4xYA
atoms_y: CBYFAPjyNwBAQg8ACBYFAEBCDwAIFgUA
atoms_z: sHELAEBCDwBAQg8AIKEHAGDjFgDgZzUA
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pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #4 based on CCP stacking sequence ABCABCABCABC. Ideal analogue of HP-C2/c
 pyroxene and eight-coordinaSiEd Mg2-C2/c pyroxene.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #5 based on stacking sequence ABABABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "SiG", "SiH", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H"]

atoms_x:

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #6 based on stacking sequence ABABACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "SiG", "SiH", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H"]

atoms_x:

atoms_y:

atoms_z:

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #7 based on stacking sequence ABABACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #8a based on stacking sequence ABABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #8b based on stacking sequence ABABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "Mg1a", "Mg2a", "SiB", "SiC", "SiD", "Mg1b", "Mg2b", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063948
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #9a based on stacking sequence ABABCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #9b based on stacking sequence ABABCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "Mg1a", "Mg2a", "SiB", "SiC", "SiD", "Mg1b", "Mg2b", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

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atoms_y:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 13.063945
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 271.529
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #10 based on stacking sequence ABACBABC. Ideal analogue to orthopyroxene.
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D"]

atoms_x:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #11a based on stacking sequence ABABABABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #11b based on stacking sequence ABABABABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #12a based on stacking sequence ABABABABCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #12b based on stacking sequence ABABABABCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #13 based on stacking sequence ABABABACACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u33: 0
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #14a based on stacking sequence ABABABCABABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #14b based on stacking sequence ABABABCABABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "SiC", "SiD", "SiE", "SiF", "Mg1a", "Mg2a", "Mg1b", "Mg2b", "Mg1c", "Mg2c", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #15a based on stacking sequence ABABABCBABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "Mg1a", "Mg2a", "SiB", "SiC", "Mg1b", "Mg2b", "SiD", "SiE", "Mg1c", "Mg2c", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #15b based on stacking sequence ABABABCBABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.899748
b: 6
c: 3.4641016
alpha: 90
beta: 100.024987862
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #16 based on stacking sequence ABABACABABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #17a based on stacking sequence ABABACACBCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #17b based on stacking sequence ABABACACBCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "Mg1a", "Mg2a", "SiB", "SiC", "Mg1b", "Mg2b", "SiD", "SiE", "Mg1c", "Mg2c", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #18 based on stacking sequence ABABACBABABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #19a based on stacking sequence ABABCABCBCAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "Mg1a", "Mg2a", "SiB", "SiC", "Mg1b", "Mg2b", "SiD", "SiE", "Mg1c", "Mg2c", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

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qdat:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u22: 0
atoms_aniso_u33: 0
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #19b based on stacking sequence ABABCABCBCAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_z:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #20a based on stacking sequence ABABCACBACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #20b based on stacking sequence ABABCACBACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:
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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #21a based on stacking sequence ABABCACBCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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qdat:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #21b based on stacking sequence ABABCACBCBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F"]

atoms_x:
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atoms_y:
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atoms_z:
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qdat:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #22a based on stacking sequence ABACBACBACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_x:
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atoms_z:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u11: 0
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #22b based on stacking sequence ABACBACBACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:
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atoms_z:
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qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #23 based on stacking sequence ABACBACBCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_x:
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atoms_y:
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atoms_z:
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qdat:
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formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.899748
b: 6
c: 3.4641016
alpha: 90
beta: 100.024987862
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_x: AAAAAAAAAACQ0AMAqFsGADgsCgA4LAoAyPwNACChBwAYiwIAGIsCABiLAgAgoQcAIKEHAFjNEQAotwwAKLcMAA==
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atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #24 based on stacking sequence ABACBCABACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C"]

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
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atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #25 based on stacking sequence ABABABABABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "SiG", "SiH", "Mg1d", "Mg2d", "SiJ", "SiK", "Mg1e", "Mg2e", "SiL", "SiM", "Mg1f", "Mg2f", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #26 based on stacking sequence ABABABABACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "SiG", "SiH", "Mg1d", "Mg2d", "SiJ", "SiK", "Mg1e", "Mg2e", "SiL", "SiM", "Mg1f", "Mg2f", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #27 based on stacking sequence ABABABABACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["SiA", "SiB", "Mg1a", "Mg2a", "SiC", "SiD", "Mg1b", "Mg2b", "SiE", "SiF", "Mg1c", "Mg2c", "SiG", "SiH", "Mg1d", "Mg2d", "SiJ", "SiK", "Mg1e", "Mg2e", "SiL", "SiM", "Mg1f", "Mg2f", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #28 based on stacking sequence ABABABACABAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #29a based on stacking sequence ABABABACACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:

qdat:
AAAAAIAAAACAAAAAgEQAEIACAACCAAAAgABIEIIAAoCAgAUIhABQAMAAQAAEGIExQgWAMBiSAwiARKAwCAEABAAVCBgIMiBgQZEGBBIATI7IoEBQEQE0MEBAJk7RwxtDKFQIQoBAOQgmkIRyMIICAUjEUjE0iEkCpoYQoC==


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #29b based on stacking sequence ABABABACACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "SiG", "SiH", "Mg1e", "Mg2e", "SiJ", "SiK", "Mg1f", "Mg2f", "SiL", "SiM", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #30 based on stacking sequence ABABABACBABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:

qdat:
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formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #31 based on stacking sequence ABABABACBCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #32a based on stacking sequence ABABABCABCAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #32b based on stacking sequence ABABABCABCAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "SiG", "SiH", "Mg1e", "Mg2e", "SiJ", "SiK", "Mg1f", "Mg2f", "SiL", "SiM", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #33a based on stacking sequence ABABABCABCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #33b based on stacking sequence ABABABCABCBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_sites:
["Mg1a", "Mg2a", "SiA", "SiB", "Mg1b", "Mg2b", "SiC", "SiD", "Mg1c", "Mg2c", "SiE", "SiF", "Mg1d", "Mg2d", "SiG", "SiH", "Mg1e", "Mg2e", "SiJ", "SiK", "Mg1f", "Mg2f", "SiL", "SiM", "O1A", "O2A", "O3A", "O1B", "O2B", "O3B", "O1C", "O2C", "O3C", "O1D", "O2D", "O3D", "O1E", "O2E", "O3E", "O1F", "O2F", "O3F", "O1G", "O2G", "O3G", "O1H", "O2H", "O3H", "O1J", "O2J", "O3J", "O1K", "O2K", "O3K", "O1L", "O2L", "O3L", "O1M", "O2M", "O3M"]

atoms_x:

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #34a based on stacking sequence ABABABCACBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #34b based on stacking sequence ABABABCACBAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #35a based on stacking sequence ABABABCBACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #35b based on stacking sequence ABABABCBACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #36 based on stacking sequence ABABACABACAC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #37a based on stacking sequence ABABACABACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #37b based on stacking sequence ABABACABACBC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Si Mg O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #38a based on stacking sequence ABABACABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


formula: Mg Si O3
compound: <missing>
formula_title: <missing>
a: 19.595917
b: 6
c: 3.4641016
alpha: 90
beta: 90.
gamma: 90
cell_volume: 407.293
crystal_density: 9.823
atoms_occupancy: 0
atoms_u_iso: 0
atoms_aniso_label: "<missing>"
atoms_aniso_u11: 0
atoms_aniso_u22: 0
atoms_aniso_u33: 0
atoms_aniso_u12: 0
atoms_aniso_u13: 0
atoms_aniso_u23: 0
pub_title:
 Model pyroxenes I: Ideal pyroxene topologies
 Pyroxene #38b based on stacking sequence ABABACABCABC
 Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.

atoms_y:

atoms_z:


