molstar 3.0.0 → 3.0.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/LICENSE +20 -20
- package/README.md +194 -194
- package/build/viewer/embedded.html +43 -43
- package/build/viewer/index.html +106 -106
- package/build/viewer/molstar.js +1 -1
- package/lib/apps/docking-viewer/index.html +36 -36
- package/lib/apps/viewer/app.js +6 -3
- package/lib/apps/viewer/embedded.html +43 -43
- package/lib/apps/viewer/index.html +106 -106
- package/lib/commonjs/apps/docking-viewer/viewport.d.ts +2 -2
- package/lib/commonjs/apps/viewer/app.d.ts +3 -3
- package/lib/commonjs/apps/viewer/app.js +8 -5
- package/lib/commonjs/extensions/anvil/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/anvil/representation.d.ts +5 -5
- package/lib/commonjs/extensions/cellpack/representation.d.ts +2 -2
- package/lib/commonjs/extensions/dnatco/confal-pyramids/behavior.d.ts +1 -1
- package/lib/commonjs/extensions/dnatco/confal-pyramids/representation.d.ts +3 -3
- package/lib/commonjs/extensions/model-archive/quality-assessment/behavior.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/behavior.d.ts +5 -5
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/color.d.ts +2 -2
- package/lib/commonjs/extensions/rcsb/assembly-symmetry/representation.d.ts +1 -1
- package/lib/commonjs/extensions/rcsb/validation-report/behavior.d.ts +3 -3
- package/lib/commonjs/extensions/rcsb/validation-report/representation.d.ts +5 -5
- package/lib/commonjs/mol-canvas3d/canvas3d.d.ts +4 -4
- package/lib/commonjs/mol-canvas3d/helper/camera-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/handle-helper.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/commonjs/mol-canvas3d/passes/draw.js +3 -3
- package/lib/commonjs/mol-canvas3d/passes/image.d.ts +2 -2
- package/lib/commonjs/mol-canvas3d/passes/postprocessing.d.ts +2 -2
- package/lib/commonjs/mol-geo/geometry/base.d.ts +5 -5
- package/lib/commonjs/mol-geo/geometry/cylinders/cylinders.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/direct-volume/direct-volume.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/image/image.d.ts +3 -3
- package/lib/commonjs/mol-geo/geometry/lines/lines.d.ts +1 -2
- package/lib/commonjs/mol-geo/geometry/mesh/mesh.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/points/points.d.ts +4 -4
- package/lib/commonjs/mol-geo/geometry/spheres/spheres.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/text/text.d.ts +1 -1
- package/lib/commonjs/mol-geo/geometry/texture-mesh/texture-mesh.d.ts +1 -1
- package/lib/commonjs/mol-gl/renderer.d.ts +2 -2
- package/lib/commonjs/mol-gl/renderer.js +3 -3
- package/lib/commonjs/mol-gl/scene.d.ts +1 -1
- package/lib/commonjs/mol-model/loci.d.ts +20 -20
- package/lib/commonjs/mol-model/shape/shape.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/commonjs/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/commonjs/mol-model/structure/structure/properties.d.ts +2 -2
- package/lib/commonjs/mol-model/structure/structure/unit.d.ts +4 -4
- package/lib/commonjs/mol-model/volume/volume.d.ts +7 -0
- package/lib/commonjs/mol-model/volume/volume.js +18 -0
- package/lib/commonjs/mol-model-formats/shape/ply.d.ts +6 -6
- package/lib/commonjs/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts +3 -3
- package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts +4 -4
- package/lib/commonjs/mol-model-props/sequence/themes/best-database-mapping.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/behavior.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/representation.d.ts +2 -2
- package/lib/commonjs/mol-plugin/behavior/dynamic/selection/structure-focus-representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/behavior.d.ts +4 -4
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/commonjs/mol-plugin/behavior/dynamic/volume-streaming/transformers.d.ts +4 -4
- package/lib/commonjs/mol-plugin/commands.d.ts +2 -2
- package/lib/commonjs/mol-plugin/config.d.ts +1 -1
- package/lib/commonjs/mol-plugin/layout.d.ts +4 -4
- package/lib/commonjs/mol-plugin/util/viewport-screenshot.d.ts +3 -3
- package/lib/commonjs/mol-plugin-state/actions/structure.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/actions/volume.js +3 -3
- package/lib/commonjs/mol-plugin-state/animation/built-in/model-index.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy-preset.d.ts +11 -11
- package/lib/commonjs/mol-plugin-state/builder/structure/hierarchy.d.ts +6 -6
- package/lib/commonjs/mol-plugin-state/builder/structure/representation-preset.d.ts +35 -13
- package/lib/commonjs/mol-plugin-state/builder/structure/representation.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/formats/volume.d.ts +10 -10
- package/lib/commonjs/mol-plugin-state/formats/volume.js +1 -11
- package/lib/commonjs/mol-plugin-state/helpers/root-structure.d.ts +5 -5
- package/lib/commonjs/mol-plugin-state/helpers/structure-component.d.ts +2 -2
- package/lib/commonjs/mol-plugin-state/manager/interactivity.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/manager/structure/component.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/data.d.ts +1 -1
- package/lib/commonjs/mol-plugin-state/transforms/model.d.ts +7 -7
- package/lib/commonjs/mol-plugin-state/transforms/representation.d.ts +13 -13
- package/lib/commonjs/mol-plugin-ui/structure/measurements.d.ts +1 -1
- package/lib/commonjs/mol-plugin-ui/structure/selection.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/loci/angle.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/common.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/dihedral.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/distance.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/label.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/orientation.d.ts +2 -2
- package/lib/commonjs/mol-repr/shape/loci/plane.d.ts +1 -1
- package/lib/commonjs/mol-repr/shape/model/unitcell.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/complex-visual.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/params.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/registry.d.ts +25 -25
- package/lib/commonjs/mol-repr/structure/representation/backbone.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ball-and-stick.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/carbohydrate.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/cartoon.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/ellipsoid.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/gaussian-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/gaussian-volume.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/label.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/line.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/molecular-surface.d.ts +9 -9
- package/lib/commonjs/mol-repr/structure/representation/orientation.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/point.d.ts +6 -6
- package/lib/commonjs/mol-repr/structure/representation/putty.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/representation/spacefill.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/units-visual.d.ts +10 -10
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-inter-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-cylinder.d.ts +4 -4
- package/lib/commonjs/mol-repr/structure/visual/bond-intra-unit-line.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-symbol-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/carbohydrate-terminal-link-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-cross.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/element-point.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/element-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/gaussian-density-volume.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-mesh.d.ts +12 -12
- package/lib/commonjs/mol-repr/structure/visual/gaussian-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/label-text.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-mesh.d.ts +3 -3
- package/lib/commonjs/mol-repr/structure/visual/molecular-surface-wireframe.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-block-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/nucleotide-ring-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/orientation-ellipsoid-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-cylinder.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-backbone-sphere.d.ts +2 -2
- package/lib/commonjs/mol-repr/structure/visual/polymer-direction-wedge.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-gap-cylinder.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-trace-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/polymer-tube-mesh.d.ts +1 -1
- package/lib/commonjs/mol-repr/structure/visual/util/bond.d.ts +7 -7
- package/lib/commonjs/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/commonjs/mol-repr/structure/visual/util/common.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/direct-volume.d.ts +6 -6
- package/lib/commonjs/mol-repr/volume/isosurface.d.ts +12 -12
- package/lib/commonjs/mol-repr/volume/registry.d.ts +8 -8
- package/lib/commonjs/mol-repr/volume/representation.d.ts +1 -1
- package/lib/commonjs/mol-repr/volume/slice.d.ts +12 -12
- package/lib/commonjs/mol-theme/color/atom-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/chain-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/element-symbol.d.ts +44 -0
- package/lib/commonjs/mol-theme/color/element-symbol.js +15 -10
- package/lib/commonjs/mol-theme/color/entity-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/entity-id.js +14 -11
- package/lib/commonjs/mol-theme/color/entity-source.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/illustrative.d.ts +36 -36
- package/lib/commonjs/mol-theme/color/model-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-hkl.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/operator-name.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-id.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/polymer-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color/unit-index.d.ts +2 -2
- package/lib/commonjs/mol-theme/color.d.ts +51 -29
- package/lib/commonjs/mol-util/clip.d.ts +1 -1
- package/lib/commonjs/mol-util/color/palette.d.ts +3 -3
- package/lib/examples/alpha-orbitals/index.html +61 -61
- package/lib/examples/basic-wrapper/index.html +137 -137
- package/lib/examples/lighting/index.html +88 -88
- package/lib/examples/proteopedia-wrapper/index.html +236 -236
- package/lib/extensions/rcsb/assembly-symmetry/behavior.d.ts +2 -2
- package/lib/mol-canvas3d/helper/interaction-events.js +1 -1
- package/lib/mol-canvas3d/passes/draw.d.ts +1 -1
- package/lib/mol-canvas3d/passes/draw.js +3 -3
- package/lib/mol-geo/geometry/cylinders/cylinders.d.ts +2 -2
- package/lib/mol-geo/geometry/lines/lines.d.ts +0 -1
- package/lib/mol-geo/geometry/points/points.d.ts +1 -1
- package/lib/mol-gl/renderer.d.ts +2 -2
- package/lib/mol-gl/renderer.js +3 -3
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.d.ts +1 -1
- package/lib/mol-model/structure/model/properties/coarse/hierarchy.js +24 -2
- package/lib/mol-model/volume/volume.d.ts +7 -0
- package/lib/mol-model/volume/volume.js +18 -0
- package/lib/mol-model-props/computed/interactions/common.d.ts +1 -1
- package/lib/mol-model-props/computed/interactions/common.js +16 -24
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts +1 -1
- package/lib/mol-model-props/computed/representations/interactions-inter-unit-cylinder.js +44 -18
- package/lib/mol-model-props/computed/representations/interactions-intra-unit-cylinder.js +14 -4
- package/lib/mol-plugin/behavior/dynamic/volume-streaming/model.d.ts +2 -3
- package/lib/mol-plugin/version.js +2 -2
- package/lib/mol-plugin-state/actions/volume.d.ts +1 -1
- package/lib/mol-plugin-state/actions/volume.js +3 -3
- package/lib/mol-plugin-state/builder/structure/representation-preset.d.ts +27 -5
- package/lib/mol-plugin-state/formats/volume.js +1 -11
- package/lib/mol-plugin-ui/skin/base/base.scss +32 -32
- package/lib/mol-plugin-ui/skin/base/components/controls-base.scss +333 -333
- package/lib/mol-plugin-ui/skin/base/components/controls.scss +418 -418
- package/lib/mol-plugin-ui/skin/base/components/help.scss +27 -27
- package/lib/mol-plugin-ui/skin/base/components/line-graph.scss +67 -67
- package/lib/mol-plugin-ui/skin/base/components/log.scss +100 -100
- package/lib/mol-plugin-ui/skin/base/components/misc.scss +643 -643
- package/lib/mol-plugin-ui/skin/base/components/sequence.scss +125 -125
- package/lib/mol-plugin-ui/skin/base/components/slider.scss +165 -165
- package/lib/mol-plugin-ui/skin/base/components/tasks.scss +99 -99
- package/lib/mol-plugin-ui/skin/base/components/toast.scss +83 -83
- package/lib/mol-plugin-ui/skin/base/components/transformer.scss +163 -163
- package/lib/mol-plugin-ui/skin/base/components/viewport.scss +127 -127
- package/lib/mol-plugin-ui/skin/base/layout/common.scss +71 -71
- package/lib/mol-plugin-ui/skin/base/layout/controls-landscape.scss +89 -89
- package/lib/mol-plugin-ui/skin/base/layout/controls-outside.scss +98 -98
- package/lib/mol-plugin-ui/skin/base/layout/controls-portrait.scss +108 -108
- package/lib/mol-plugin-ui/skin/base/layout.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/logo.scss +12 -12
- package/lib/mol-plugin-ui/skin/base/normalize.scss +209 -209
- package/lib/mol-plugin-ui/skin/base/ui.scss +40 -40
- package/lib/mol-plugin-ui/skin/base/variables.scss +85 -85
- package/lib/mol-plugin-ui/skin/blue.scss +1 -1
- package/lib/mol-plugin-ui/skin/colors/blue.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/dark.scss +23 -23
- package/lib/mol-plugin-ui/skin/colors/light.scss +29 -29
- package/lib/mol-plugin-ui/skin/dark.scss +1 -1
- package/lib/mol-plugin-ui/skin/light.scss +1 -1
- package/lib/mol-repr/structure/visual/util/bond.d.ts +1 -1
- package/lib/mol-repr/structure/visual/util/bond.js +5 -4
- package/lib/mol-script/language/builder.d.ts +1 -0
- package/lib/mol-theme/color/element-symbol.d.ts +46 -2
- package/lib/mol-theme/color/element-symbol.js +15 -10
- package/lib/mol-theme/color/entity-id.js +14 -11
- package/lib/mol-theme/color/illustrative.d.ts +32 -32
- package/lib/mol-theme/color.d.ts +39 -17
- package/lib/servers/volume/config.js +3 -3
- package/lib/servers/volume/query.js +1 -1
- package/package.json +160 -163
- package/lib/commonjs/apps/docking-viewer/index.js +0 -253
- package/lib/commonjs/apps/docking-viewer/viewport.js +0 -326
- package/lib/commonjs/cli/chem-comp-dict/create-ions.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-ions.js +0 -68
- package/lib/commonjs/cli/chem-comp-dict/create-table.d.ts +0 -7
- package/lib/commonjs/cli/chem-comp-dict/create-table.js +0 -282
- package/lib/commonjs/cli/chem-comp-dict/util.d.ts +0 -146
- package/lib/commonjs/cli/chem-comp-dict/util.js +0 -144
- package/lib/commonjs/cli/cif2bcif/converter.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/converter.js +0 -187
- package/lib/commonjs/cli/cif2bcif/index.d.ts +0 -8
- package/lib/commonjs/cli/cif2bcif/index.js +0 -81
- package/lib/commonjs/cli/cifschema/index.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/index.js +0 -397
- package/lib/commonjs/cli/cifschema/util/cif-dic.d.ts +0 -11
- package/lib/commonjs/cli/cifschema/util/cif-dic.js +0 -456
- package/lib/commonjs/cli/cifschema/util/generate.d.ts +0 -7
- package/lib/commonjs/cli/cifschema/util/generate.js +0 -158
- package/lib/commonjs/cli/cifschema/util/helper.d.ts +0 -10
- package/lib/commonjs/cli/cifschema/util/helper.js +0 -22
- package/lib/commonjs/cli/cifschema/util/schema.d.ts +0 -70
- package/lib/commonjs/cli/cifschema/util/schema.js +0 -64
- package/lib/commonjs/cli/lipid-params/index.d.ts +0 -7
- package/lib/commonjs/cli/lipid-params/index.js +0 -104
- package/lib/commonjs/cli/state-docs/index.js +0 -64
- package/lib/commonjs/cli/state-docs/pd-to-md.js +0 -80
- package/lib/commonjs/cli/structure-info/helpers.d.ts +0 -7
- package/lib/commonjs/cli/structure-info/helpers.js +0 -92
- package/lib/commonjs/cli/structure-info/model.js +0 -336
- package/lib/commonjs/cli/structure-info/volume.js +0 -115
- package/lib/commonjs/examples/alpha-orbitals/controls.js +0 -25
- package/lib/commonjs/examples/alpha-orbitals/example-data.js +0 -60260
- package/lib/commonjs/examples/alpha-orbitals/index.js +0 -230
- package/lib/commonjs/examples/basic-wrapper/coloring.js +0 -31
- package/lib/commonjs/examples/basic-wrapper/controls.js +0 -23
- package/lib/commonjs/examples/basic-wrapper/custom-theme.js +0 -49
- package/lib/commonjs/examples/basic-wrapper/index.js +0 -265
- package/lib/commonjs/examples/basic-wrapper/superposition.js +0 -191
- package/lib/commonjs/examples/domain-annotation-server/mapping.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/mapping.js +0 -111
- package/lib/commonjs/examples/domain-annotation-server/schemas.d.ts +0 -103
- package/lib/commonjs/examples/domain-annotation-server/schemas.js +0 -73
- package/lib/commonjs/examples/domain-annotation-server/server.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/server.js +0 -65
- package/lib/commonjs/examples/domain-annotation-server/test.d.ts +0 -6
- package/lib/commonjs/examples/domain-annotation-server/test.js +0 -28
- package/lib/commonjs/examples/lighting/index.js +0 -145
- package/lib/commonjs/examples/proteopedia-wrapper/annotation.js +0 -88
- package/lib/commonjs/examples/proteopedia-wrapper/coloring.js +0 -97
- package/lib/commonjs/examples/proteopedia-wrapper/helpers.js +0 -109
- package/lib/commonjs/examples/proteopedia-wrapper/index.js +0 -498
- package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js +0 -19
- package/lib/commonjs/examples/task.d.ts +0 -19
- package/lib/commonjs/examples/task.js +0 -221
- package/lib/commonjs/extensions/alpha-orbitals/collocation.js +0 -134
- package/lib/commonjs/extensions/alpha-orbitals/data-model.js +0 -69
- package/lib/commonjs/extensions/alpha-orbitals/density.js +0 -113
- package/lib/commonjs/extensions/alpha-orbitals/gpu/compute.js +0 -157
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.d.ts +0 -7
- package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js +0 -11
- package/lib/commonjs/extensions/alpha-orbitals/orbitals.js +0 -121
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* @author Alexander Rose <alexander.rose@weirdbyte.de>
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7
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*/
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8
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Object.defineProperty(exports, "__esModule", { value: true });
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9
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exports.getSpacegroupIndex = exports.SpacegroupNumber = exports.SpacegroupName = exports.getSpacegroupNumberFromIndex = exports.getSpacegroupIndexFromNumber = exports.SpacegroupNameToIndexMap = exports.GroupData = exports.OperatorData = exports.TransformData = void 0;
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10
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exports.TransformData = [
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11
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[1.0, 0.0, 0.0, 0.0],
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12
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[0.0, 1.0, 0.0, 0.0],
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13
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[0.0, 0.0, 1.0, 0.0],
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14
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[-1.0, 0.0, 0.0, 0.0],
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15
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[0.0, -1.0, 0.0, 0.0],
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[0.0, 0.0, -1.0, 0.0],
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[0.0, 1.0, 0.0, 0.5],
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[1.0, 0.0, 0.0, 0.5],
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[-1.0, 0.0, 0.0, 0.5],
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[0.0, 0.0, 1.0, 0.5],
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21
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[0.0, -1.0, 0.0, 0.5],
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22
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[0.0, 0.0, -1.0, 0.5],
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23
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[1.0, 0.0, 0.0, 0.25],
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24
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[0.0, -1.0, 0.0, 0.25],
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25
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[0.0, 0.0, 1.0, 0.25],
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26
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[-1.0, 0.0, 0.0, 0.25],
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27
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[0.0, 1.0, 0.0, 0.25],
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28
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[0.0, -1.0, 0.0, 0.75],
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[0.0, 0.0, 1.0, 0.75],
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30
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[0.0, 1.0, 0.0, 0.75],
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[1.0, 0.0, 0.0, 0.75],
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[-1.0, 0.0, 0.0, 0.75],
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33
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[0.0, 0.0, -1.0, 0.25],
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34
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[0.0, 0.0, -1.0, 0.75],
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35
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[1.0, -1.0, 0.0, 0.0],
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[-1.0, 1.0, 0.0, 0.0],
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37
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[0.0, 0.0, 1.0, 1 / 3],
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[0.0, 0.0, 1.0, 2 / 3],
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[1.0, 0.0, 0.0, 2 / 3],
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40
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[0.0, 1.0, 0.0, 1 / 3],
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41
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[0.0, -1.0, 0.0, 2 / 3],
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[1.0, -1.0, 0.0, 1 / 3],
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[-1.0, 1.0, 0.0, 2 / 3],
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[-1.0, 0.0, 0.0, 1 / 3],
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45
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[1.0, 0.0, 0.0, 1 / 3],
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46
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[0.0, 1.0, 0.0, 2 / 3],
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[0.0, -1.0, 0.0, 1 / 3],
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[1.0, -1.0, 0.0, 2 / 3],
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[-1.0, 1.0, 0.0, 1 / 3],
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[-1.0, 0.0, 0.0, 2 / 3],
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[0.0, 0.0, -1.0, 1 / 3],
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[0.0, 0.0, -1.0, 2 / 3],
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[0.0, 0.0, 1.0, 5 / 6],
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[0.0, 0.0, 1.0, 1 / 6],
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[0.0, 0.0, -1.0, 5 / 6],
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[0.0, 0.0, -1.0, 1 / 6],
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];
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exports.OperatorData = [
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[0, 1, 2],
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[3, 4, 5],
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[3, 1, 5],
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[3, 6, 5],
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[7, 6, 2],
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[8, 6, 5],
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[0, 4, 2],
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[0, 4, 9],
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[7, 10, 2],
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[7, 10, 9],
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[0, 10, 2],
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[8, 10, 5],
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[3, 1, 11],
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[3, 6, 11],
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[0, 10, 9],
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[8, 6, 11],
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[3, 4, 2],
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[0, 4, 5],
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[3, 4, 9],
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[7, 10, 5],
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[8, 4, 9],
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[8, 10, 9],
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[8, 10, 2],
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[0, 6, 9],
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[3, 10, 9],
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[0, 10, 11],
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[7, 1, 9],
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[8, 1, 11],
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[7, 4, 11],
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[7, 6, 9],
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[7, 10, 11],
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[3, 10, 2],
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[8, 1, 5],
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[0, 4, 11],
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[3, 1, 2],
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[3, 1, 9],
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[7, 4, 2],
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[8, 1, 2],
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[8, 1, 9],
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[3, 6, 9],
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[7, 4, 9],
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[8, 6, 2],
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[8, 6, 9],
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[3, 6, 2],
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[12, 13, 14],
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[15, 16, 14],
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[12, 17, 18],
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[15, 19, 18],
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[20, 13, 18],
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[21, 16, 18],
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[20, 17, 14],
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[21, 19, 14],
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[0, 1, 5],
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[8, 10, 11],
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[7, 6, 11],
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[7, 6, 5],
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[8, 4, 2],
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[7, 4, 5],
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[7, 1, 5],
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[7, 1, 11],
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[0, 10, 5],
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[0, 1, 11],
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[0, 6, 11],
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[0, 6, 5],
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[3, 10, 11],
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[8, 4, 11],
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[15, 13, 22],
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[12, 16, 22],
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[15, 17, 23],
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[12, 19, 23],
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[21, 13, 23],
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[20, 16, 23],
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[21, 17, 22],
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[20, 19, 22],
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[4, 0, 2],
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[1, 3, 2],
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[4, 0, 14],
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[1, 3, 18],
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[4, 0, 9],
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[1, 3, 9],
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[4, 0, 18],
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[1, 3, 14],
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[10, 7, 9],
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[6, 8, 9],
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[4, 7, 14],
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[6, 3, 18],
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[10, 0, 18],
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[1, 8, 14],
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[1, 3, 5],
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[4, 0, 5],
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[6, 8, 11],
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[10, 7, 11],
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[1, 3, 11],
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[4, 0, 11],
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[10, 7, 2],
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[6, 8, 2],
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[3, 10, 22],
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[7, 1, 23],
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[8, 4, 23],
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[0, 6, 22],
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[1, 0, 5],
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[4, 3, 5],
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[1, 0, 23],
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[4, 3, 22],
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[10, 7, 14],
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[6, 8, 18],
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[8, 6, 22],
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[7, 10, 23],
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[4, 3, 11],
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[1, 0, 11],
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[1, 0, 22],
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[4, 3, 23],
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[10, 7, 18],
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[6, 8, 14],
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[8, 6, 23],
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[7, 10, 22],
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[6, 7, 11],
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[10, 8, 11],
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[8, 1, 23],
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[0, 10, 22],
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[3, 6, 22],
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[7, 4, 23],
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[4, 3, 2],
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[1, 0, 2],
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[10, 8, 2],
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[6, 7, 2],
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[4, 3, 9],
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[1, 0, 9],
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[10, 8, 9],
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[6, 7, 9],
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[4, 8, 14],
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[6, 0, 18],
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[10, 3, 18],
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[1, 7, 14],
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[4, 8, 18],
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[6, 0, 14],
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[10, 3, 14],
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[1, 7, 18],
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[6, 7, 5],
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[10, 8, 5],
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[6, 8, 5],
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[10, 7, 5],
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[8, 1, 22],
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[0, 10, 23],
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[3, 6, 23],
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[7, 4, 22],
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[4, 24, 2],
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[25, 3, 2],
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[4, 24, 26],
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[25, 3, 27],
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[4, 24, 27],
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[25, 3, 26],
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[28, 29, 26],
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[30, 31, 26],
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[32, 33, 26],
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[34, 35, 27],
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[36, 37, 27],
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[38, 39, 27],
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[2, 0, 1],
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[1, 2, 0],
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[1, 25, 5],
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[24, 0, 5],
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[39, 36, 40],
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[35, 38, 40],
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[37, 34, 40],
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[33, 30, 41],
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[29, 32, 41],
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[31, 28, 41],
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[5, 3, 4],
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[4, 5, 3],
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[25, 1, 5],
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[0, 24, 5],
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[24, 4, 5],
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[3, 25, 5],
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[4, 3, 41],
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[25, 1, 40],
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[24, 4, 41],
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[3, 25, 40],
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[4, 3, 40],
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[25, 1, 41],
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[24, 4, 40],
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[3, 25, 41],
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[35, 34, 40],
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[37, 36, 40],
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[39, 38, 40],
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[29, 28, 41],
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[31, 30, 41],
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[33, 32, 41],
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[3, 5, 4],
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[5, 4, 3],
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[25, 1, 2],
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[0, 24, 2],
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[24, 4, 2],
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[3, 25, 2],
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[25, 1, 9],
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[0, 24, 9],
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[24, 4, 9],
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[3, 25, 9],
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[30, 33, 26],
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[32, 29, 26],
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[28, 31, 26],
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[36, 39, 27],
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[38, 35, 27],
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[34, 37, 27],
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[0, 2, 1],
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[2, 1, 0],
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[30, 33, 42],
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[32, 29, 42],
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[28, 31, 42],
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[36, 39, 43],
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[38, 35, 43],
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[34, 37, 43],
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[7, 9, 6],
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[9, 6, 7],
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[25, 1, 11],
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[0, 24, 11],
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[24, 4, 11],
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[3, 25, 11],
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[35, 34, 44],
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[37, 36, 44],
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[39, 38, 44],
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[29, 28, 45],
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[31, 30, 45],
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[33, 32, 45],
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[8, 11, 10],
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[11, 10, 8],
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[1, 25, 2],
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[24, 0, 2],
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[1, 25, 42],
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[24, 0, 43],
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[1, 25, 43],
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[24, 0, 42],
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[1, 25, 27],
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[24, 0, 26],
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[1, 25, 26],
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[24, 0, 27],
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[1, 25, 9],
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[24, 0, 9],
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[4, 24, 5],
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[25, 3, 5],
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[4, 24, 11],
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[25, 3, 11],
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[1, 0, 40],
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[4, 3, 44],
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[0, 24, 45],
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[1, 0, 41],
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[4, 3, 45],
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[0, 24, 44],
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[0, 24, 40],
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[0, 24, 41],
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[2, 3, 4],
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[5, 3, 1],
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[5, 0, 4],
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[4, 2, 3],
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[1, 5, 3],
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[4, 5, 0],
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[2, 7, 6],
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[2, 8, 10],
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[5, 8, 6],
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[5, 7, 10],
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[1, 9, 7],
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[4, 9, 8],
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[1, 11, 8],
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[4, 11, 7],
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[9, 0, 6],
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[9, 3, 10],
|
|
325
|
-
[11, 3, 6],
|
|
326
|
-
[11, 0, 10],
|
|
327
|
-
[6, 2, 7],
|
|
328
|
-
[10, 2, 8],
|
|
329
|
-
[6, 5, 8],
|
|
330
|
-
[10, 5, 7],
|
|
331
|
-
[9, 7, 1],
|
|
332
|
-
[9, 8, 4],
|
|
333
|
-
[11, 8, 1],
|
|
334
|
-
[11, 7, 4],
|
|
335
|
-
[6, 9, 0],
|
|
336
|
-
[10, 9, 3],
|
|
337
|
-
[6, 11, 3],
|
|
338
|
-
[10, 11, 0],
|
|
339
|
-
[9, 7, 6],
|
|
340
|
-
[9, 8, 10],
|
|
341
|
-
[11, 8, 6],
|
|
342
|
-
[11, 7, 10],
|
|
343
|
-
[6, 9, 7],
|
|
344
|
-
[10, 9, 8],
|
|
345
|
-
[6, 11, 8],
|
|
346
|
-
[10, 11, 7],
|
|
347
|
-
[2, 3, 10],
|
|
348
|
-
[5, 8, 1],
|
|
349
|
-
[11, 0, 4],
|
|
350
|
-
[10, 2, 3],
|
|
351
|
-
[1, 5, 8],
|
|
352
|
-
[4, 11, 0],
|
|
353
|
-
[5, 0, 1],
|
|
354
|
-
[2, 0, 4],
|
|
355
|
-
[2, 3, 1],
|
|
356
|
-
[1, 5, 0],
|
|
357
|
-
[4, 2, 0],
|
|
358
|
-
[1, 2, 3],
|
|
359
|
-
[11, 8, 10],
|
|
360
|
-
[11, 7, 6],
|
|
361
|
-
[9, 7, 10],
|
|
362
|
-
[9, 8, 6],
|
|
363
|
-
[10, 11, 8],
|
|
364
|
-
[6, 11, 7],
|
|
365
|
-
[10, 9, 7],
|
|
366
|
-
[6, 9, 8],
|
|
367
|
-
[5, 8, 10],
|
|
368
|
-
[5, 7, 6],
|
|
369
|
-
[2, 7, 10],
|
|
370
|
-
[2, 8, 6],
|
|
371
|
-
[4, 11, 8],
|
|
372
|
-
[1, 11, 7],
|
|
373
|
-
[4, 9, 7],
|
|
374
|
-
[1, 9, 8],
|
|
375
|
-
[11, 3, 10],
|
|
376
|
-
[11, 0, 6],
|
|
377
|
-
[9, 0, 10],
|
|
378
|
-
[9, 3, 6],
|
|
379
|
-
[10, 5, 8],
|
|
380
|
-
[6, 5, 7],
|
|
381
|
-
[10, 2, 7],
|
|
382
|
-
[6, 2, 8],
|
|
383
|
-
[11, 8, 4],
|
|
384
|
-
[11, 7, 1],
|
|
385
|
-
[9, 7, 4],
|
|
386
|
-
[9, 8, 1],
|
|
387
|
-
[10, 11, 3],
|
|
388
|
-
[6, 11, 0],
|
|
389
|
-
[10, 9, 0],
|
|
390
|
-
[6, 9, 3],
|
|
391
|
-
[22, 15, 13],
|
|
392
|
-
[22, 12, 16],
|
|
393
|
-
[14, 12, 13],
|
|
394
|
-
[14, 15, 16],
|
|
395
|
-
[13, 22, 15],
|
|
396
|
-
[16, 22, 12],
|
|
397
|
-
[13, 14, 12],
|
|
398
|
-
[16, 14, 15],
|
|
399
|
-
[22, 21, 17],
|
|
400
|
-
[22, 20, 19],
|
|
401
|
-
[14, 20, 17],
|
|
402
|
-
[14, 21, 19],
|
|
403
|
-
[13, 23, 21],
|
|
404
|
-
[16, 23, 20],
|
|
405
|
-
[13, 18, 20],
|
|
406
|
-
[16, 18, 21],
|
|
407
|
-
[23, 15, 17],
|
|
408
|
-
[23, 12, 19],
|
|
409
|
-
[18, 12, 17],
|
|
410
|
-
[18, 15, 19],
|
|
411
|
-
[17, 22, 21],
|
|
412
|
-
[19, 22, 20],
|
|
413
|
-
[17, 14, 20],
|
|
414
|
-
[19, 14, 21],
|
|
415
|
-
[23, 21, 13],
|
|
416
|
-
[23, 20, 16],
|
|
417
|
-
[18, 20, 13],
|
|
418
|
-
[18, 21, 16],
|
|
419
|
-
[17, 23, 15],
|
|
420
|
-
[19, 23, 12],
|
|
421
|
-
[17, 18, 12],
|
|
422
|
-
[19, 18, 15],
|
|
423
|
-
[5, 0, 6],
|
|
424
|
-
[2, 7, 4],
|
|
425
|
-
[9, 3, 1],
|
|
426
|
-
[6, 5, 0],
|
|
427
|
-
[4, 2, 7],
|
|
428
|
-
[1, 9, 3],
|
|
429
|
-
[0, 2, 4],
|
|
430
|
-
[3, 2, 1],
|
|
431
|
-
[0, 5, 1],
|
|
432
|
-
[2, 1, 3],
|
|
433
|
-
[2, 4, 0],
|
|
434
|
-
[5, 1, 0],
|
|
435
|
-
[7, 9, 10],
|
|
436
|
-
[8, 9, 6],
|
|
437
|
-
[7, 11, 6],
|
|
438
|
-
[9, 6, 8],
|
|
439
|
-
[9, 10, 7],
|
|
440
|
-
[11, 6, 7],
|
|
441
|
-
[1, 7, 11],
|
|
442
|
-
[4, 8, 11],
|
|
443
|
-
[1, 8, 9],
|
|
444
|
-
[4, 7, 9],
|
|
445
|
-
[0, 9, 10],
|
|
446
|
-
[3, 9, 6],
|
|
447
|
-
[3, 11, 10],
|
|
448
|
-
[0, 11, 6],
|
|
449
|
-
[2, 6, 8],
|
|
450
|
-
[2, 10, 7],
|
|
451
|
-
[5, 6, 7],
|
|
452
|
-
[5, 10, 8],
|
|
453
|
-
[6, 0, 11],
|
|
454
|
-
[10, 3, 11],
|
|
455
|
-
[6, 3, 9],
|
|
456
|
-
[10, 0, 9],
|
|
457
|
-
[7, 2, 10],
|
|
458
|
-
[8, 2, 6],
|
|
459
|
-
[8, 5, 10],
|
|
460
|
-
[7, 5, 6],
|
|
461
|
-
[9, 1, 8],
|
|
462
|
-
[9, 4, 7],
|
|
463
|
-
[11, 1, 7],
|
|
464
|
-
[11, 4, 8],
|
|
465
|
-
[7, 9, 4],
|
|
466
|
-
[8, 9, 1],
|
|
467
|
-
[8, 11, 4],
|
|
468
|
-
[7, 11, 1],
|
|
469
|
-
[9, 6, 3],
|
|
470
|
-
[9, 10, 0],
|
|
471
|
-
[11, 6, 0],
|
|
472
|
-
[11, 10, 3],
|
|
473
|
-
[19, 12, 23],
|
|
474
|
-
[13, 15, 22],
|
|
475
|
-
[16, 21, 18],
|
|
476
|
-
[17, 20, 14],
|
|
477
|
-
[20, 14, 17],
|
|
478
|
-
[21, 18, 16],
|
|
479
|
-
[15, 22, 13],
|
|
480
|
-
[12, 23, 19],
|
|
481
|
-
[18, 16, 21],
|
|
482
|
-
[14, 17, 20],
|
|
483
|
-
[23, 19, 12],
|
|
484
|
-
[22, 13, 15],
|
|
485
|
-
[19, 20, 22],
|
|
486
|
-
[13, 21, 23],
|
|
487
|
-
[16, 15, 14],
|
|
488
|
-
[17, 12, 18],
|
|
489
|
-
[20, 18, 13],
|
|
490
|
-
[21, 14, 19],
|
|
491
|
-
[15, 23, 17],
|
|
492
|
-
[12, 22, 16],
|
|
493
|
-
[18, 19, 15],
|
|
494
|
-
[14, 13, 12],
|
|
495
|
-
[23, 16, 20],
|
|
496
|
-
[22, 17, 21],
|
|
497
|
-
[16, 12, 22],
|
|
498
|
-
[17, 15, 23],
|
|
499
|
-
[19, 21, 14],
|
|
500
|
-
[13, 20, 18],
|
|
501
|
-
[12, 14, 13],
|
|
502
|
-
[15, 18, 19],
|
|
503
|
-
[21, 22, 17],
|
|
504
|
-
[20, 23, 16],
|
|
505
|
-
[14, 16, 15],
|
|
506
|
-
[18, 17, 12],
|
|
507
|
-
[22, 19, 20],
|
|
508
|
-
[23, 13, 21],
|
|
509
|
-
[16, 20, 23],
|
|
510
|
-
[17, 21, 22],
|
|
511
|
-
[19, 15, 18],
|
|
512
|
-
[13, 12, 14],
|
|
513
|
-
[12, 18, 17],
|
|
514
|
-
[15, 14, 16],
|
|
515
|
-
[21, 23, 13],
|
|
516
|
-
[20, 22, 19],
|
|
517
|
-
[14, 19, 21],
|
|
518
|
-
[18, 13, 20],
|
|
519
|
-
[22, 16, 12],
|
|
520
|
-
[23, 17, 15],
|
|
521
|
-
[19, 12, 22],
|
|
522
|
-
[17, 21, 23],
|
|
523
|
-
[16, 15, 18],
|
|
524
|
-
[13, 20, 14],
|
|
525
|
-
[20, 14, 13],
|
|
526
|
-
[15, 18, 16],
|
|
527
|
-
[21, 23, 17],
|
|
528
|
-
[12, 22, 19],
|
|
529
|
-
[18, 16, 15],
|
|
530
|
-
[14, 13, 20],
|
|
531
|
-
[22, 19, 12],
|
|
532
|
-
[23, 17, 21],
|
|
533
|
-
[3, 2, 4],
|
|
534
|
-
[3, 5, 1],
|
|
535
|
-
[0, 5, 4],
|
|
536
|
-
[2, 4, 3],
|
|
537
|
-
[5, 1, 3],
|
|
538
|
-
[5, 4, 0],
|
|
539
|
-
[1, 7, 9],
|
|
540
|
-
[4, 8, 9],
|
|
541
|
-
[1, 8, 11],
|
|
542
|
-
[4, 7, 11],
|
|
543
|
-
[0, 9, 6],
|
|
544
|
-
[3, 9, 10],
|
|
545
|
-
[3, 11, 6],
|
|
546
|
-
[0, 11, 10],
|
|
547
|
-
[2, 6, 7],
|
|
548
|
-
[2, 10, 8],
|
|
549
|
-
[5, 6, 8],
|
|
550
|
-
[5, 10, 7],
|
|
551
|
-
[6, 0, 9],
|
|
552
|
-
[10, 3, 9],
|
|
553
|
-
[6, 3, 11],
|
|
554
|
-
[10, 0, 11],
|
|
555
|
-
[7, 2, 6],
|
|
556
|
-
[8, 2, 10],
|
|
557
|
-
[8, 5, 6],
|
|
558
|
-
[7, 5, 10],
|
|
559
|
-
[9, 1, 7],
|
|
560
|
-
[9, 4, 8],
|
|
561
|
-
[11, 1, 8],
|
|
562
|
-
[11, 4, 7],
|
|
563
|
-
[7, 9, 1],
|
|
564
|
-
[8, 9, 4],
|
|
565
|
-
[8, 11, 1],
|
|
566
|
-
[7, 11, 4],
|
|
567
|
-
[9, 6, 0],
|
|
568
|
-
[9, 10, 3],
|
|
569
|
-
[11, 6, 3],
|
|
570
|
-
[11, 10, 0],
|
|
571
|
-
[8, 9, 10],
|
|
572
|
-
[8, 11, 6],
|
|
573
|
-
[7, 11, 10],
|
|
574
|
-
[9, 10, 8],
|
|
575
|
-
[11, 6, 8],
|
|
576
|
-
[11, 10, 7],
|
|
577
|
-
[6, 0, 2],
|
|
578
|
-
[10, 3, 2],
|
|
579
|
-
[6, 3, 5],
|
|
580
|
-
[10, 0, 5],
|
|
581
|
-
[7, 2, 1],
|
|
582
|
-
[8, 2, 4],
|
|
583
|
-
[8, 5, 1],
|
|
584
|
-
[7, 5, 4],
|
|
585
|
-
[9, 1, 0],
|
|
586
|
-
[9, 4, 3],
|
|
587
|
-
[11, 1, 3],
|
|
588
|
-
[11, 4, 0],
|
|
589
|
-
[1, 7, 2],
|
|
590
|
-
[4, 8, 2],
|
|
591
|
-
[1, 8, 5],
|
|
592
|
-
[4, 7, 5],
|
|
593
|
-
[0, 9, 1],
|
|
594
|
-
[3, 9, 4],
|
|
595
|
-
[3, 11, 1],
|
|
596
|
-
[0, 11, 4],
|
|
597
|
-
[2, 6, 0],
|
|
598
|
-
[2, 10, 3],
|
|
599
|
-
[5, 6, 3],
|
|
600
|
-
[5, 10, 0],
|
|
601
|
-
[0, 2, 6],
|
|
602
|
-
[3, 2, 10],
|
|
603
|
-
[3, 5, 6],
|
|
604
|
-
[0, 5, 10],
|
|
605
|
-
[2, 1, 7],
|
|
606
|
-
[2, 4, 8],
|
|
607
|
-
[5, 1, 8],
|
|
608
|
-
[5, 4, 7],
|
|
609
|
-
[16, 12, 14],
|
|
610
|
-
[13, 21, 18],
|
|
611
|
-
[19, 15, 23],
|
|
612
|
-
[17, 20, 22],
|
|
613
|
-
[12, 14, 16],
|
|
614
|
-
[21, 18, 13],
|
|
615
|
-
[15, 23, 19],
|
|
616
|
-
[20, 22, 17],
|
|
617
|
-
[14, 16, 12],
|
|
618
|
-
[18, 13, 21],
|
|
619
|
-
[23, 19, 15],
|
|
620
|
-
[22, 17, 20],
|
|
621
|
-
[19, 20, 18],
|
|
622
|
-
[17, 15, 14],
|
|
623
|
-
[16, 21, 22],
|
|
624
|
-
[13, 12, 23],
|
|
625
|
-
[20, 18, 19],
|
|
626
|
-
[15, 14, 17],
|
|
627
|
-
[21, 22, 16],
|
|
628
|
-
[12, 23, 13],
|
|
629
|
-
[18, 19, 20],
|
|
630
|
-
[14, 17, 15],
|
|
631
|
-
[22, 16, 21],
|
|
632
|
-
[23, 13, 12],
|
|
633
|
-
[6, 0, 5],
|
|
634
|
-
[10, 3, 5],
|
|
635
|
-
[6, 3, 2],
|
|
636
|
-
[10, 0, 2],
|
|
637
|
-
[7, 2, 4],
|
|
638
|
-
[8, 2, 1],
|
|
639
|
-
[8, 5, 4],
|
|
640
|
-
[7, 5, 1],
|
|
641
|
-
[9, 1, 3],
|
|
642
|
-
[9, 4, 0],
|
|
643
|
-
[11, 1, 0],
|
|
644
|
-
[11, 4, 3],
|
|
645
|
-
[1, 7, 5],
|
|
646
|
-
[4, 8, 5],
|
|
647
|
-
[1, 8, 2],
|
|
648
|
-
[4, 7, 2],
|
|
649
|
-
[0, 9, 4],
|
|
650
|
-
[3, 9, 1],
|
|
651
|
-
[3, 11, 4],
|
|
652
|
-
[0, 11, 1],
|
|
653
|
-
[2, 6, 3],
|
|
654
|
-
[2, 10, 0],
|
|
655
|
-
[5, 6, 0],
|
|
656
|
-
[5, 10, 3],
|
|
657
|
-
[0, 2, 10],
|
|
658
|
-
[3, 2, 6],
|
|
659
|
-
[3, 5, 10],
|
|
660
|
-
[0, 5, 6],
|
|
661
|
-
[2, 1, 8],
|
|
662
|
-
[2, 4, 7],
|
|
663
|
-
[5, 1, 7],
|
|
664
|
-
[5, 4, 8],
|
|
665
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666
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667
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668
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669
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670
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671
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672
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673
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674
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675
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676
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677
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678
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679
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680
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681
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682
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683
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684
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-
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685
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-
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686
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687
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688
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689
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690
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-
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691
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692
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693
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694
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695
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696
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697
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698
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699
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700
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701
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-
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702
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-
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703
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-
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704
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-
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705
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706
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-
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707
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-
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708
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-
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709
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710
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711
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712
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713
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714
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715
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716
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717
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718
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719
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720
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801
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806
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807
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808
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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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830
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832
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838
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840
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841
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842
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843
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844
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846
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847
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848
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850
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851
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852
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853
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854
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855
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856
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858
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860
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861
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862
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863
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864
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866
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868
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869
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870
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871
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872
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873
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874
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875
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877
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878
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879
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880
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881
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882
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883
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884
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885
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886
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887
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888
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889
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890
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891
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892
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893
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894
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896
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897
|
-
[0, 150, 151, 18, 230, 231],
|
|
898
|
-
[0, 150, 151, 16, 232, 233],
|
|
899
|
-
[0, 148, 149, 16, 234, 235],
|
|
900
|
-
[0, 146, 147, 18, 236, 237],
|
|
901
|
-
[0, 146, 147, 52, 238, 239],
|
|
902
|
-
[0, 146, 147, 16, 226, 227, 1, 160, 161, 52, 238, 239],
|
|
903
|
-
[0, 146, 147, 18, 236, 237, 1, 160, 161, 61, 240, 241],
|
|
904
|
-
[0, 146, 147, 16, 226, 227, 100, 172, 173, 101, 170, 171],
|
|
905
|
-
[0, 148, 149, 18, 228, 229, 242, 172, 181, 243, 214, 244],
|
|
906
|
-
[0, 150, 151, 18, 230, 231, 245, 172, 177, 246, 214, 247],
|
|
907
|
-
[0, 150, 151, 16, 232, 233, 245, 172, 177, 174, 170, 248],
|
|
908
|
-
[0, 148, 149, 16, 234, 235, 242, 172, 181, 178, 170, 249],
|
|
909
|
-
[0, 146, 147, 18, 236, 237, 100, 172, 173, 108, 214, 215],
|
|
910
|
-
[0, 146, 147, 16, 226, 227, 122, 190, 191, 123, 192, 193],
|
|
911
|
-
[0, 146, 147, 16, 226, 227, 126, 194, 195, 127, 196, 197],
|
|
912
|
-
[0, 146, 147, 18, 236, 237, 126, 194, 195, 123, 192, 193],
|
|
913
|
-
[0, 146, 147, 18, 236, 237, 122, 190, 191, 127, 196, 197],
|
|
914
|
-
[0, 146, 147, 52, 238, 239, 122, 190, 191, 101, 170, 171],
|
|
915
|
-
[0, 146, 147, 61, 240, 241, 126, 194, 195, 101, 170, 171],
|
|
916
|
-
[0, 146, 147, 52, 238, 239, 100, 172, 173, 123, 192, 193],
|
|
917
|
-
[0, 146, 147, 61, 240, 241, 100, 172, 173, 127, 196, 197],
|
|
918
|
-
[0, 146, 147, 16, 226, 227, 100, 172, 173, 101, 170, 171, 1, 160, 161, 52, 239, 238, 122, 190, 191, 123, 192, 193],
|
|
919
|
-
[0, 146, 147, 16, 226, 227, 109, 216, 217, 108, 214, 215, 1, 160, 161, 52, 239, 238, 126, 194, 195, 127, 196, 197],
|
|
920
|
-
[0, 146, 147, 18, 236, 237, 109, 216, 217, 101, 170, 171, 1, 160, 161, 61, 241, 240, 126, 194, 195, 123, 192, 193],
|
|
921
|
-
[0, 146, 147, 18, 236, 237, 100, 172, 173, 108, 214, 215, 1, 160, 161, 61, 241, 240, 122, 190, 191, 127, 196, 197],
|
|
922
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255],
|
|
923
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279],
|
|
924
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 29, 21, 15, 30, 280, 281, 282, 283, 284, 285, 286, 287],
|
|
925
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271],
|
|
926
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 29, 31, 32, 33, 280, 288, 289, 290, 284, 291, 292, 293],
|
|
927
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299],
|
|
928
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 53, 54, 9, 42, 300, 301, 302, 303, 304, 305, 306, 307],
|
|
929
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 64, 62, 14, 39, 308, 309, 310, 311, 312, 313, 314, 315, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 65, 59, 40, 38, 316, 317, 318, 319, 320, 321, 322, 323, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 11, 55, 8, 41, 324, 325, 326, 327, 328, 329, 330, 331],
|
|
930
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 66, 67, 44, 45, 332, 333, 334, 335, 336, 337, 338, 339, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 68, 69, 46, 47, 340, 341, 342, 343, 344, 345, 346, 347, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 70, 71, 48, 49, 348, 349, 350, 351, 352, 353, 354, 355, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 72, 73, 50, 51, 356, 357, 358, 359, 360, 361, 362, 363],
|
|
931
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 29, 21, 15, 30, 280, 281, 282, 283, 284, 285, 286, 287, 53, 54, 9, 42, 300, 301, 302, 303, 304, 305, 306, 307],
|
|
932
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 1, 59, 14, 41, 168, 325, 318, 311, 169, 313, 330, 323],
|
|
933
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 1, 59, 14, 41, 168, 325, 318, 311, 169, 313, 330, 323, 29, 31, 32, 33, 280, 288, 289, 290, 284, 291, 292, 293, 53, 63, 36, 35, 300, 364, 365, 366, 304, 367, 368, 369],
|
|
934
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189],
|
|
935
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225],
|
|
936
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 138, 139, 95, 94, 406, 407, 408, 409, 410, 411, 412, 413],
|
|
937
|
-
[0, 24, 5, 28, 158, 265, 258, 275, 159, 277, 270, 263, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 23, 16, 27, 19, 256, 273, 251, 267, 260, 269, 278, 255, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 26, 22, 13, 17, 264, 250, 274, 259, 268, 261, 254, 279, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 4, 20, 2, 25, 272, 257, 266, 252, 276, 253, 262, 271, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461],
|
|
938
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 29, 21, 15, 30, 280, 281, 282, 283, 284, 285, 286, 287, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225],
|
|
939
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 450, 415, 440, 429, 454, 431, 420, 445, 458, 447, 436, 425],
|
|
940
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473],
|
|
941
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 29, 31, 32, 33, 280, 288, 289, 290, 284, 291, 292, 293, 450, 415, 440, 429, 454, 431, 420, 445, 458, 447, 436, 425],
|
|
942
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 123, 122, 88, 89, 204, 474, 475, 476, 205, 477, 478, 479],
|
|
943
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 123, 122, 88, 89, 204, 474, 475, 476, 205, 477, 478, 479, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 125, 124, 140, 141, 504, 505, 506, 507, 508, 509, 510, 511],
|
|
944
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 123, 122, 88, 89, 204, 474, 475, 476, 205, 477, 478, 479, 29, 21, 15, 30, 280, 281, 282, 283, 284, 285, 286, 287, 129, 128, 90, 91, 212, 512, 513, 514, 213, 515, 516, 517],
|
|
945
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 129, 128, 90, 91, 212, 512, 513, 514, 213, 515, 516, 517],
|
|
946
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 129, 128, 90, 91, 212, 512, 513, 514, 213, 515, 516, 517, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 127, 126, 92, 93, 542, 543, 544, 545, 546, 547, 548, 549],
|
|
947
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 29, 31, 32, 33, 280, 288, 289, 290, 284, 291, 292, 293, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573],
|
|
948
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 122, 123, 89, 88, 475, 476, 204, 474, 479, 478, 477, 205],
|
|
949
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 53, 54, 9, 42, 300, 301, 302, 303, 304, 305, 306, 307, 128, 129, 91, 90, 513, 514, 212, 512, 517, 516, 515, 213],
|
|
950
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 128, 129, 91, 90, 513, 514, 212, 512, 517, 516, 515, 213],
|
|
951
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225, 53, 54, 9, 42, 300, 301, 302, 303, 304, 305, 306, 307, 122, 123, 89, 88, 475, 476, 204, 474, 479, 478, 477, 205],
|
|
952
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 122, 123, 89, 88, 475, 476, 204, 474, 479, 478, 477, 205, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 64, 62, 14, 39, 308, 309, 310, 311, 312, 313, 314, 315, 481, 480, 483, 482, 486, 487, 484, 485, 491, 490, 489, 488, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 65, 59, 40, 38, 316, 317, 318, 319, 320, 321, 322, 323, 493, 492, 495, 494, 498, 499, 496, 497, 503, 502, 501, 500, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 138, 139, 95, 94, 406, 407, 408, 409, 410, 411, 412, 413, 11, 55, 8, 41, 324, 325, 326, 327, 328, 329, 330, 331, 124, 125, 141, 140, 506, 507, 504, 505, 511, 510, 509, 508],
|
|
953
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 128, 129, 91, 90, 513, 514, 212, 512, 517, 516, 515, 213, 23, 24, 13, 25, 256, 257, 258, 259, 260, 261, 262, 263, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 64, 62, 14, 39, 308, 309, 310, 311, 312, 313, 314, 315, 519, 518, 521, 520, 524, 525, 522, 523, 529, 528, 527, 526, 26, 20, 27, 28, 264, 265, 266, 267, 268, 269, 270, 271, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 65, 59, 40, 38, 316, 317, 318, 319, 320, 321, 322, 323, 531, 530, 533, 532, 536, 537, 534, 535, 541, 540, 539, 538, 4, 22, 5, 19, 272, 273, 274, 275, 276, 277, 278, 279, 109, 108, 79, 78, 598, 599, 600, 601, 602, 603, 604, 605, 11, 55, 8, 41, 324, 325, 326, 327, 328, 329, 330, 331, 126, 127, 93, 92, 544, 545, 542, 543, 549, 548, 547, 546],
|
|
954
|
-
[0, 24, 5, 28, 158, 265, 258, 275, 159, 277, 270, 263, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 66, 69, 50, 49, 332, 349, 342, 359, 336, 361, 354, 347, 493, 123, 483, 140, 498, 507, 204, 485, 503, 490, 509, 205, 23, 16, 27, 19, 256, 273, 251, 267, 260, 269, 278, 255, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 68, 67, 48, 51, 340, 357, 334, 351, 344, 353, 362, 339, 124, 480, 89, 494, 506, 499, 484, 474, 511, 478, 501, 488, 26, 22, 13, 17, 264, 250, 274, 259, 268, 261, 254, 279, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 70, 73, 46, 45, 348, 333, 358, 343, 352, 345, 338, 363, 122, 492, 141, 482, 475, 487, 496, 505, 479, 510, 489, 500, 4, 20, 2, 25, 272, 257, 266, 252, 276, 253, 262, 271, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 72, 71, 44, 47, 356, 341, 350, 335, 360, 337, 346, 355, 481, 125, 495, 88, 486, 476, 504, 497, 491, 502, 477, 508],
|
|
955
|
-
[0, 24, 5, 28, 158, 265, 258, 275, 159, 277, 270, 263, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 531, 129, 521, 92, 536, 545, 212, 523, 541, 528, 547, 213, 23, 16, 27, 19, 256, 273, 251, 267, 260, 269, 278, 255, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 126, 518, 91, 532, 544, 537, 522, 512, 549, 516, 539, 526, 26, 22, 13, 17, 264, 250, 274, 259, 268, 261, 254, 279, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 128, 530, 93, 520, 513, 525, 534, 543, 517, 548, 527, 538, 4, 20, 2, 25, 272, 257, 266, 252, 276, 253, 262, 271, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 519, 127, 533, 90, 524, 514, 542, 535, 529, 540, 515, 546],
|
|
956
|
-
[0, 16, 2, 17, 158, 250, 251, 252, 159, 253, 254, 255, 100, 101, 75, 74, 370, 371, 188, 372, 373, 374, 375, 189, 1, 52, 6, 34, 168, 294, 295, 296, 169, 297, 298, 299, 122, 123, 89, 88, 475, 476, 204, 474, 479, 478, 477, 205, 29, 21, 15, 30, 280, 281, 282, 283, 284, 285, 286, 287, 116, 117, 83, 82, 376, 377, 224, 378, 379, 380, 381, 225, 53, 54, 9, 42, 300, 301, 302, 303, 304, 305, 306, 307, 128, 129, 91, 90, 513, 514, 212, 512, 517, 516, 515, 213],
|
|
957
|
-
[0, 20, 13, 19, 158, 273, 266, 259, 159, 261, 278, 271, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 1, 59, 14, 41, 168, 325, 318, 311, 169, 313, 330, 323, 551, 550, 553, 552, 556, 557, 554, 555, 561, 560, 559, 558, 29, 31, 32, 33, 280, 288, 289, 290, 284, 291, 292, 293, 450, 415, 440, 429, 454, 431, 420, 445, 458, 447, 436, 425, 53, 63, 36, 35, 300, 364, 365, 366, 304, 367, 368, 369, 563, 562, 565, 564, 568, 569, 566, 567, 573, 572, 571, 570],
|
|
958
|
-
[0, 16],
|
|
959
|
-
[0, 18],
|
|
960
|
-
[0, 16, 26, 20],
|
|
961
|
-
[0, 2, 23, 13],
|
|
962
|
-
[0, 3, 4, 32],
|
|
963
|
-
[0, 2, 29, 15],
|
|
964
|
-
[0, 3, 29, 27],
|
|
965
|
-
[0, 52],
|
|
966
|
-
[0, 63],
|
|
967
|
-
[0, 52, 26, 59],
|
|
968
|
-
[0, 63, 26, 54],
|
|
969
|
-
[0, 52, 16, 1],
|
|
970
|
-
[0, 18, 1, 61],
|
|
971
|
-
[0, 52, 16, 1, 26, 59, 20, 65],
|
|
972
|
-
[0, 31, 1, 63],
|
|
973
|
-
[0, 1, 24, 62],
|
|
974
|
-
[0, 15, 1, 9],
|
|
975
|
-
// X,Y,Z
|
|
976
|
-
// -X+1/2,Y+1/2,-Z+1/2
|
|
977
|
-
// -X,-Y,-Z
|
|
978
|
-
// X+1/2,-Y+1/2,Z+1/2
|
|
979
|
-
[0, 5, 1, 8],
|
|
980
|
-
// X,Y,Z
|
|
981
|
-
// -X+1/2,Y+1/2,-Z
|
|
982
|
-
// -X,-Y,-Z
|
|
983
|
-
// X+1/2,-Y+1/2,Z
|
|
984
|
-
[0, 31, 1, 63, 26, 21, 65, 54],
|
|
985
|
-
[0, 2, 57, 56],
|
|
986
|
-
[0, 60, 3, 16],
|
|
987
|
-
[0, 22, 57, 3],
|
|
988
|
-
[0, 2, 28, 20],
|
|
989
|
-
[0, 17, 13, 24],
|
|
990
|
-
[0, 20, 19, 13, 4, 24, 17, 27],
|
|
991
|
-
[0, 22, 57, 3, 4, 16, 60, 32],
|
|
992
|
-
[0, 22, 57, 3, 23, 20, 30, 12, 26, 24, 33, 15, 4, 16, 60, 32],
|
|
993
|
-
[0, 22, 57, 3, 29, 18, 27, 25],
|
|
994
|
-
[0, 22, 3, 57, 1, 55, 10, 37],
|
|
995
|
-
[0, 22, 385, 396, 3, 57, 109, 117],
|
|
996
|
-
[0, 22, 57, 3, 159, 279, 654, 655, 158, 274, 656, 657, 29, 18, 25, 27, 284, 658, 262, 269, 280, 659, 257, 267],
|
|
997
|
-
];
|
|
998
|
-
exports.SpacegroupNameToIndexMap = {
|
|
999
|
-
'P 1': 0,
|
|
1000
|
-
'P -1': 1,
|
|
1001
|
-
'P 1 2 1': 2,
|
|
1002
|
-
'P 1 21 1': 3,
|
|
1003
|
-
'C 1 2 1': 4,
|
|
1004
|
-
'P 1 m 1': 5,
|
|
1005
|
-
'P 1 c 1': 6,
|
|
1006
|
-
'C 1 m 1': 7,
|
|
1007
|
-
'C 1 c 1': 8,
|
|
1008
|
-
'P 1 2/m 1': 9,
|
|
1009
|
-
'P 1 21/m 1': 10,
|
|
1010
|
-
'C 1 2/m 1': 11,
|
|
1011
|
-
'P 1 2/c 1': 12,
|
|
1012
|
-
'P 1 21/c 1': 13,
|
|
1013
|
-
'C 1 2/c 1': 14,
|
|
1014
|
-
'P 2 2 2': 15,
|
|
1015
|
-
'P 2 2 21': 16,
|
|
1016
|
-
'P 21 21 2': 17,
|
|
1017
|
-
'P 21 21 21': 18,
|
|
1018
|
-
'C 2 2 21': 19,
|
|
1019
|
-
'C 2 2 2': 20,
|
|
1020
|
-
'F 2 2 2': 21,
|
|
1021
|
-
'I 2 2 2': 22,
|
|
1022
|
-
'I 21 21 21': 23,
|
|
1023
|
-
'P m m 2': 24,
|
|
1024
|
-
'P m c 21': 25,
|
|
1025
|
-
'P c c 2': 26,
|
|
1026
|
-
'P m a 2': 27,
|
|
1027
|
-
'P c a 21': 28,
|
|
1028
|
-
'P n c 2': 29,
|
|
1029
|
-
'P m n 21': 30,
|
|
1030
|
-
'P b a 2': 31,
|
|
1031
|
-
'P n a 21': 32,
|
|
1032
|
-
'P n n 2': 33,
|
|
1033
|
-
'C m m 2': 34,
|
|
1034
|
-
'C m c 21': 35,
|
|
1035
|
-
'C c c 2': 36,
|
|
1036
|
-
'A m m 2': 37,
|
|
1037
|
-
'A b m 2': 38,
|
|
1038
|
-
'A m a 2': 39,
|
|
1039
|
-
'A b a 2': 40,
|
|
1040
|
-
'F m m 2': 41,
|
|
1041
|
-
'F d d 2': 42,
|
|
1042
|
-
'I m m 2': 43,
|
|
1043
|
-
'I b a 2': 44,
|
|
1044
|
-
'I m a 2': 45,
|
|
1045
|
-
'P 2/m 2/m 2/m': 46,
|
|
1046
|
-
'P m m m': 46,
|
|
1047
|
-
'P 2/n 2/n 2/n': 47,
|
|
1048
|
-
'P n n n': 47,
|
|
1049
|
-
'P 2/c 2/c 2/m': 48,
|
|
1050
|
-
'P c c m': 48,
|
|
1051
|
-
'P 2/b 2/a 2/n': 49,
|
|
1052
|
-
'P b a n': 49,
|
|
1053
|
-
'P 21/m 2/m 2/a': 50,
|
|
1054
|
-
'P m m a': 50,
|
|
1055
|
-
'P 2/n 21/n 2/a': 51,
|
|
1056
|
-
'P n n a': 51,
|
|
1057
|
-
'P 2/m 2/n 21/a': 52,
|
|
1058
|
-
'P m n a': 52,
|
|
1059
|
-
'P 21/c 2/c 2/a': 53,
|
|
1060
|
-
'P c c a': 53,
|
|
1061
|
-
'P 21/b 21/a 2/m': 54,
|
|
1062
|
-
'P b a m': 54,
|
|
1063
|
-
'P 21/c 21/c 2/n': 55,
|
|
1064
|
-
'P c c n': 55,
|
|
1065
|
-
'P 2/b 21/c 21/m': 56,
|
|
1066
|
-
'P b c m': 56,
|
|
1067
|
-
'P 21/n 21/n 2/m': 57,
|
|
1068
|
-
'P n n m': 57,
|
|
1069
|
-
'P 21/m 21/m 2/n': 58,
|
|
1070
|
-
'P m m n': 58,
|
|
1071
|
-
'P 21/b 2/c 21/n': 59,
|
|
1072
|
-
'P b c n': 59,
|
|
1073
|
-
'P 21/b 21/c 21/a': 60,
|
|
1074
|
-
'P b c a': 60,
|
|
1075
|
-
'P 21/n 21/m 21/a': 61,
|
|
1076
|
-
'P n m a': 61,
|
|
1077
|
-
'C 2/m 2/c 21/m': 62,
|
|
1078
|
-
'C m c m': 62,
|
|
1079
|
-
'C 2/m 2/c 21/a': 63,
|
|
1080
|
-
'C m c a': 63,
|
|
1081
|
-
'C 2/m 2/m 2/m': 64,
|
|
1082
|
-
'C m m m': 64,
|
|
1083
|
-
'C 2/c 2/c 2/m': 65,
|
|
1084
|
-
'C c c m': 65,
|
|
1085
|
-
'C 2/m 2/m 2/a': 66,
|
|
1086
|
-
'C m m a': 66,
|
|
1087
|
-
'C 2/c 2/c 2/a': 67,
|
|
1088
|
-
'C c c a': 67,
|
|
1089
|
-
'F 2/m 2/m 2/m': 68,
|
|
1090
|
-
'F m m m': 68,
|
|
1091
|
-
'F 2/d 2/d 2/d': 69,
|
|
1092
|
-
'F d d d': 69,
|
|
1093
|
-
'I 2/m 2/m 2/m': 70,
|
|
1094
|
-
'I m m m': 70,
|
|
1095
|
-
'I 2/b 2/a 2/m': 71,
|
|
1096
|
-
'I b a m': 71,
|
|
1097
|
-
'I 21/b 21/c 21/a': 72,
|
|
1098
|
-
'I b c a': 72,
|
|
1099
|
-
'I 21/m 21/m 21/a': 73,
|
|
1100
|
-
'I m m a': 73,
|
|
1101
|
-
'P 4': 74,
|
|
1102
|
-
'P 41': 75,
|
|
1103
|
-
'P 42': 76,
|
|
1104
|
-
'P 43': 77,
|
|
1105
|
-
'I 4': 78,
|
|
1106
|
-
'I 41': 79,
|
|
1107
|
-
'P -4': 80,
|
|
1108
|
-
'I -4': 81,
|
|
1109
|
-
'P 4/m': 82,
|
|
1110
|
-
'P 42/m': 83,
|
|
1111
|
-
'P 4/n': 84,
|
|
1112
|
-
'P 42/n': 85,
|
|
1113
|
-
'I 4/m': 86,
|
|
1114
|
-
'I 41/a': 87,
|
|
1115
|
-
'P 4 2 2': 88,
|
|
1116
|
-
'P 4 21 2': 89,
|
|
1117
|
-
'P 41 2 2': 90,
|
|
1118
|
-
'P 41 21 2': 91,
|
|
1119
|
-
'P 42 2 2': 92,
|
|
1120
|
-
'P 42 21 2': 93,
|
|
1121
|
-
'P 43 2 2': 94,
|
|
1122
|
-
'P 43 21 2': 95,
|
|
1123
|
-
'I 4 2 2': 96,
|
|
1124
|
-
'I 41 2 2': 97,
|
|
1125
|
-
'P 4 m m': 98,
|
|
1126
|
-
'P 4 b m': 99,
|
|
1127
|
-
'P 42 c m': 100,
|
|
1128
|
-
'P 42 n m': 101,
|
|
1129
|
-
'P 4 c c': 102,
|
|
1130
|
-
'P 4 n c': 103,
|
|
1131
|
-
'P 42 m c': 104,
|
|
1132
|
-
'P 42 b c': 105,
|
|
1133
|
-
'I 4 m m': 106,
|
|
1134
|
-
'I 4 c m': 107,
|
|
1135
|
-
'I 41 m d': 108,
|
|
1136
|
-
'I 41 c d': 109,
|
|
1137
|
-
'P -4 2 m': 110,
|
|
1138
|
-
'P -4 2 c': 111,
|
|
1139
|
-
'P -4 21 m': 112,
|
|
1140
|
-
'P -4 21 c': 113,
|
|
1141
|
-
'P -4 m 2': 114,
|
|
1142
|
-
'P -4 c 2': 115,
|
|
1143
|
-
'P -4 b 2': 116,
|
|
1144
|
-
'P -4 n 2': 117,
|
|
1145
|
-
'I -4 m 2': 118,
|
|
1146
|
-
'I -4 c 2': 119,
|
|
1147
|
-
'I -4 2 m': 120,
|
|
1148
|
-
'I -4 2 d': 121,
|
|
1149
|
-
'P 4/m 2/m 2/m': 122,
|
|
1150
|
-
'P4/m m m': 122,
|
|
1151
|
-
'P 4/m 2/c 2/c': 123,
|
|
1152
|
-
'P4/m c c': 123,
|
|
1153
|
-
'P 4/n 2/b 2/m': 124,
|
|
1154
|
-
'P4/n b m': 124,
|
|
1155
|
-
'P 4/n 2/n 2/c': 125,
|
|
1156
|
-
'P4/n n c': 125,
|
|
1157
|
-
'P 4/m 21/b 2/m': 126,
|
|
1158
|
-
'P4/m b m': 126,
|
|
1159
|
-
'P 4/m 21/n 2/c': 127,
|
|
1160
|
-
'P4/m n c': 127,
|
|
1161
|
-
'P 4/n 21/m 2/m': 128,
|
|
1162
|
-
'P4/n m m': 128,
|
|
1163
|
-
'P 4/n 2/c 2/c': 129,
|
|
1164
|
-
'P4/n c c': 129,
|
|
1165
|
-
'P 42/m 2/m 2/c': 130,
|
|
1166
|
-
'P42/m m c': 130,
|
|
1167
|
-
'P 42/m 2/c 2/m': 131,
|
|
1168
|
-
'P42/m c m': 131,
|
|
1169
|
-
'P 42/n 2/b 2/c': 132,
|
|
1170
|
-
'P42/n b c': 132,
|
|
1171
|
-
'P 42/n 2/n 2/m': 133,
|
|
1172
|
-
'P42/n n m': 133,
|
|
1173
|
-
'P 42/m 21/b 2/c': 134,
|
|
1174
|
-
'P42/m b c': 134,
|
|
1175
|
-
'P 42/m 21/n 2/m': 135,
|
|
1176
|
-
'P42/m n m': 135,
|
|
1177
|
-
'P 42/n 21/m 2/c': 136,
|
|
1178
|
-
'P42/n m c': 136,
|
|
1179
|
-
'P 42/n 21/c 2/m': 137,
|
|
1180
|
-
'P42/n c m': 137,
|
|
1181
|
-
'I 4/m 2/m 2/m': 138,
|
|
1182
|
-
'I4/m m m': 138,
|
|
1183
|
-
'I 4/m 2/c 2/m': 139,
|
|
1184
|
-
'I4/m c m': 139,
|
|
1185
|
-
'I 41/a 2/m 2/d': 140,
|
|
1186
|
-
'I41/a m d': 140,
|
|
1187
|
-
'I 41/a 2/c 2/d': 141,
|
|
1188
|
-
'I41/a c d': 141,
|
|
1189
|
-
'P 3': 142,
|
|
1190
|
-
'P 31': 143,
|
|
1191
|
-
'P 32': 144,
|
|
1192
|
-
'H 3': 145,
|
|
1193
|
-
'R 3': 146,
|
|
1194
|
-
'P -3': 147,
|
|
1195
|
-
'H -3': 148,
|
|
1196
|
-
'R -3': 149,
|
|
1197
|
-
'P 3 1 2': 150,
|
|
1198
|
-
'P 3 2 1': 151,
|
|
1199
|
-
'P 31 1 2': 152,
|
|
1200
|
-
'P 31 2 1': 153,
|
|
1201
|
-
'P 32 1 2': 154,
|
|
1202
|
-
'P 32 2 1': 155,
|
|
1203
|
-
'H 3 2': 156,
|
|
1204
|
-
'R 3 2': 157,
|
|
1205
|
-
'P 3 m 1': 158,
|
|
1206
|
-
'P 3 1 m': 159,
|
|
1207
|
-
'P 3 c 1': 160,
|
|
1208
|
-
'P 3 1 c': 161,
|
|
1209
|
-
'H 3 m': 162,
|
|
1210
|
-
'R 3 m': 163,
|
|
1211
|
-
'H 3 c': 164,
|
|
1212
|
-
'R 3 c': 165,
|
|
1213
|
-
'P -3 1 2/m': 166,
|
|
1214
|
-
'P -3 1 m': 166,
|
|
1215
|
-
'P -3 1 2/c': 167,
|
|
1216
|
-
'P -3 1 c': 167,
|
|
1217
|
-
'P -3 2/m 1': 168,
|
|
1218
|
-
'P -3 m 1': 168,
|
|
1219
|
-
'P -3 2/c 1': 169,
|
|
1220
|
-
'P -3 c 1': 169,
|
|
1221
|
-
'H -3 2/m': 170,
|
|
1222
|
-
'H -3 m': 170,
|
|
1223
|
-
'R -3 2/m': 171,
|
|
1224
|
-
'R -3 m': 171,
|
|
1225
|
-
'H -3 2/c': 172,
|
|
1226
|
-
'H -3 c': 172,
|
|
1227
|
-
'R -3 2/c': 173,
|
|
1228
|
-
'R -3 c': 173,
|
|
1229
|
-
'P 6': 174,
|
|
1230
|
-
'P 61': 175,
|
|
1231
|
-
'P 65': 176,
|
|
1232
|
-
'P 62': 177,
|
|
1233
|
-
'P 64': 178,
|
|
1234
|
-
'P 63': 179,
|
|
1235
|
-
'P -6': 180,
|
|
1236
|
-
'P 6/m': 181,
|
|
1237
|
-
'P 63/m': 182,
|
|
1238
|
-
'P 6 2 2': 183,
|
|
1239
|
-
'P 61 2 2': 184,
|
|
1240
|
-
'P 65 2 2': 185,
|
|
1241
|
-
'P 62 2 2': 186,
|
|
1242
|
-
'P 64 2 2': 187,
|
|
1243
|
-
'P 63 2 2': 188,
|
|
1244
|
-
'P 6 m m': 189,
|
|
1245
|
-
'P 6 c c': 190,
|
|
1246
|
-
'P 63 c m': 191,
|
|
1247
|
-
'P 63 m c': 192,
|
|
1248
|
-
'P -6 m 2': 193,
|
|
1249
|
-
'P -6 c 2': 194,
|
|
1250
|
-
'P -6 2 m': 195,
|
|
1251
|
-
'P -6 2 c': 196,
|
|
1252
|
-
'P 6/m 2/m 2/m': 197,
|
|
1253
|
-
'P 6/m m m': 197,
|
|
1254
|
-
'P 6/m 2/c 2/c': 198,
|
|
1255
|
-
'P 6/m c c': 198,
|
|
1256
|
-
'P 63/m 2/c 2/m': 199,
|
|
1257
|
-
'P 63/m c m': 199,
|
|
1258
|
-
'P 63/m 2/m 2/c': 200,
|
|
1259
|
-
'P 63/m m c': 200,
|
|
1260
|
-
'P 2 3': 201,
|
|
1261
|
-
'F 2 3': 202,
|
|
1262
|
-
'I 2 3': 203,
|
|
1263
|
-
'P 21 3': 204,
|
|
1264
|
-
'I 21 3': 205,
|
|
1265
|
-
'P 2/m -3': 206,
|
|
1266
|
-
'P m -3': 206,
|
|
1267
|
-
'P 2/n -3': 207,
|
|
1268
|
-
'P n -3': 207,
|
|
1269
|
-
'F 2/m -3': 208,
|
|
1270
|
-
'F m -3': 208,
|
|
1271
|
-
'F 2/d -3': 209,
|
|
1272
|
-
'F d -3': 209,
|
|
1273
|
-
'I 2/m -3': 210,
|
|
1274
|
-
'I m -3': 210,
|
|
1275
|
-
'P 21/a -3': 211,
|
|
1276
|
-
'P a -3': 211,
|
|
1277
|
-
'I 21/a -3': 212,
|
|
1278
|
-
'I a -3': 212,
|
|
1279
|
-
'P 4 3 2': 213,
|
|
1280
|
-
'P 42 3 2': 214,
|
|
1281
|
-
'F 4 3 2': 215,
|
|
1282
|
-
'F 41 3 2': 216,
|
|
1283
|
-
'I 4 3 2': 217,
|
|
1284
|
-
'P 43 3 2': 218,
|
|
1285
|
-
'P 41 3 2': 219,
|
|
1286
|
-
'I 41 3 2': 220,
|
|
1287
|
-
'P -4 3 m': 221,
|
|
1288
|
-
'F -4 3 m': 222,
|
|
1289
|
-
'I -4 3 m': 223,
|
|
1290
|
-
'P -4 3 n': 224,
|
|
1291
|
-
'F -4 3 c': 225,
|
|
1292
|
-
'I -4 3 d': 226,
|
|
1293
|
-
'P 4/m -3 2/m': 227,
|
|
1294
|
-
'P m -3 m': 227,
|
|
1295
|
-
'P 4/n -3 2/n': 228,
|
|
1296
|
-
'P n -3 n': 228,
|
|
1297
|
-
'P 42/m -3 2/n': 229,
|
|
1298
|
-
'P m -3 n': 229,
|
|
1299
|
-
'P 42/n -3 2/m': 230,
|
|
1300
|
-
'P n -3 m': 230,
|
|
1301
|
-
'F 4/m -3 2/m': 231,
|
|
1302
|
-
'F m -3 m': 231,
|
|
1303
|
-
'F 4/m -3 2/c': 232,
|
|
1304
|
-
'F m -3 c': 232,
|
|
1305
|
-
'F 41/d -3 2/m': 233,
|
|
1306
|
-
'F d -3 m': 233,
|
|
1307
|
-
'F 41/d -3 2/c': 234,
|
|
1308
|
-
'F d -3 c': 234,
|
|
1309
|
-
'I 4/m -3 2/m': 235,
|
|
1310
|
-
'I m -3 m': 235,
|
|
1311
|
-
'I 41/a -3 2/d': 236,
|
|
1312
|
-
'I a -3 d': 236,
|
|
1313
|
-
'P 1 1 2': 237,
|
|
1314
|
-
'P 1 1 21': 238,
|
|
1315
|
-
'B 1 1 2': 239,
|
|
1316
|
-
'B 2': 239,
|
|
1317
|
-
'A 1 2 1': 240,
|
|
1318
|
-
'C 1 21 1': 241,
|
|
1319
|
-
'I 1 2 1': 242,
|
|
1320
|
-
'I 2': 242,
|
|
1321
|
-
'I 1 21 1': 243,
|
|
1322
|
-
'P 1 1 m': 244,
|
|
1323
|
-
'P 1 1 b': 245,
|
|
1324
|
-
'B 1 1 m': 246,
|
|
1325
|
-
'B 1 1 b': 247,
|
|
1326
|
-
'P 1 1 2/m': 248,
|
|
1327
|
-
'P 1 1 21/m': 249,
|
|
1328
|
-
'B 1 1 2/m': 250,
|
|
1329
|
-
'P 1 1 2/b': 251,
|
|
1330
|
-
'P 1 1 21/b': 252,
|
|
1331
|
-
'P 1 21/n 1': 253,
|
|
1332
|
-
'P 1 21/a 1': 254,
|
|
1333
|
-
'B 1 1 2/b': 255,
|
|
1334
|
-
'P 21 2 2': 256,
|
|
1335
|
-
'P 2 21 2': 257,
|
|
1336
|
-
'P 21 21 2 (a)': 258,
|
|
1337
|
-
'P 21 2 21': 259,
|
|
1338
|
-
'P 2 21 21': 260,
|
|
1339
|
-
'C 2 2 21a)': 261,
|
|
1340
|
-
'C 2 2 2a': 262,
|
|
1341
|
-
'F 2 2 2a': 263,
|
|
1342
|
-
'I 2 2 2a': 264,
|
|
1343
|
-
'P 21/m 21/m 2/n a': 265,
|
|
1344
|
-
'P 42 21 2a': 266,
|
|
1345
|
-
'I 2 3a': 267,
|
|
1346
|
-
};
|
|
1347
|
-
function getSpacegroupIndexFromNumber(num) {
|
|
1348
|
-
// 38 spacegroup variants as given CCP4s symop.lib
|
|
1349
|
-
switch (num) {
|
|
1350
|
-
case 1146: return 146;
|
|
1351
|
-
case 1148: return 149;
|
|
1352
|
-
case 1155: return 157;
|
|
1353
|
-
case 1160: return 163;
|
|
1354
|
-
case 1161: return 165;
|
|
1355
|
-
case 1166: return 171;
|
|
1356
|
-
case 1167: return 173;
|
|
1357
|
-
case 1003: return 237; // 'P 1 1 2' !(dyad along z)
|
|
1358
|
-
case 1004: return 238; // 'P 1 1 21' !(unique axis c)
|
|
1359
|
-
case 1005: return 239; // 'B 1 1 2' 'B 2'
|
|
1360
|
-
case 2005: return 240; // 'A 1 2 1'
|
|
1361
|
-
case 3005: return 241; // 'C 1 21 1' ! (Origin on screw at 1/4X)
|
|
1362
|
-
case 4005: return 242; // 'I 1 2 1' 'I 2' !!! GJK @ 2003-06-02
|
|
1363
|
-
case 5005: return 243; // 'I 1 21 1'
|
|
1364
|
-
case 1006: return 244; // 'P 1 1 m'
|
|
1365
|
-
case 1007: return 245; // 'P 1 1 b'
|
|
1366
|
-
case 1008: return 246; // 'B 1 1 m'
|
|
1367
|
-
case 1009: return 247; // 'B 1 1 b'
|
|
1368
|
-
case 1010: return 248; // 'P 1 1 2/m'
|
|
1369
|
-
case 1011: return 249; // 'P 1 1 21/m'
|
|
1370
|
-
case 1012: return 250; // 'B 1 1 2/m'
|
|
1371
|
-
case 1013: return 251; // 'P 1 1 2/b'
|
|
1372
|
-
case 1014: return 252; // 'P 1 1 21/b'
|
|
1373
|
-
case 2014: return 253; // 'P 1 21/n 1'
|
|
1374
|
-
case 3014: return 254; // 'P 1 21/a 1'
|
|
1375
|
-
case 1015: return 255; // 'B 1 1 2/b'
|
|
1376
|
-
case 1017: return 256; // 'P 21 2 2' !(unique axis a)
|
|
1377
|
-
case 2017: return 257; // 'P 2 21 2' !(unique axis b)
|
|
1378
|
-
case 1018: return 258; // 'P 21 21 2 (a)' ! origin on 21 21, shift (1/4,1/4,0)
|
|
1379
|
-
case 2018: return 259; // 'P 21 2 21' !(unique axis b)
|
|
1380
|
-
case 3018: return 260; // 'P 2 21 21' !(unique axis a)
|
|
1381
|
-
case 1020: return 261; // 'C 2 2 21a)' ! P212121 with C centring, shift(1/4,0,0)
|
|
1382
|
-
case 1021: return 262; // 'C 2 2 2a' ! C21212a origin on 21 21
|
|
1383
|
-
case 1022: return 263; // 'F 2 2 2a' ! same as 1018 with face centring shift (1/4,0,0)
|
|
1384
|
-
case 1023: return 264; // 'I 2 2 2a' ! as 1018 with origin shift (1/4,1/4,1/4)
|
|
1385
|
-
case 1059: return 265; // 'P 21/m 21/m 2/n a'
|
|
1386
|
-
case 1094: return 266; // 'P 42 21 2a' ! (as P21212a) origin on 21 21 ie Shift 1/4,1/4,1/4
|
|
1387
|
-
case 1197: return 267; // 'I 2 3a' ! Expansion of 1023 which is an expansion of 1018
|
|
1388
|
-
}
|
|
1389
|
-
var offset = 0;
|
|
1390
|
-
if (num > 146)
|
|
1391
|
-
++offset;
|
|
1392
|
-
if (num > 148)
|
|
1393
|
-
++offset;
|
|
1394
|
-
if (num > 155)
|
|
1395
|
-
++offset;
|
|
1396
|
-
if (num > 160)
|
|
1397
|
-
++offset;
|
|
1398
|
-
if (num > 161)
|
|
1399
|
-
++offset;
|
|
1400
|
-
if (num > 166)
|
|
1401
|
-
++offset;
|
|
1402
|
-
if (num > 167)
|
|
1403
|
-
++offset;
|
|
1404
|
-
return num - 1 + offset;
|
|
1405
|
-
}
|
|
1406
|
-
exports.getSpacegroupIndexFromNumber = getSpacegroupIndexFromNumber;
|
|
1407
|
-
function getSpacegroupNumberFromIndex(idx) {
|
|
1408
|
-
if (idx < 146)
|
|
1409
|
-
return idx + 1;
|
|
1410
|
-
if (idx === 146)
|
|
1411
|
-
return 1146;
|
|
1412
|
-
if (idx < 149)
|
|
1413
|
-
return idx + 1 - 1;
|
|
1414
|
-
if (idx === 149)
|
|
1415
|
-
return 1148;
|
|
1416
|
-
if (idx < 157)
|
|
1417
|
-
return idx + 1 - 2;
|
|
1418
|
-
if (idx === 157)
|
|
1419
|
-
return 1155;
|
|
1420
|
-
if (idx < 163)
|
|
1421
|
-
return idx + 1 - 3;
|
|
1422
|
-
if (idx === 163)
|
|
1423
|
-
return 1160;
|
|
1424
|
-
if (idx < 165)
|
|
1425
|
-
return idx + 1 - 4;
|
|
1426
|
-
if (idx === 165)
|
|
1427
|
-
return 1161;
|
|
1428
|
-
if (idx < 171)
|
|
1429
|
-
return idx + 1 - 5;
|
|
1430
|
-
if (idx === 171)
|
|
1431
|
-
return 1166;
|
|
1432
|
-
if (idx < 173)
|
|
1433
|
-
return idx + 1 - 6;
|
|
1434
|
-
if (idx === 173)
|
|
1435
|
-
return 1167;
|
|
1436
|
-
if (idx < 237)
|
|
1437
|
-
return idx + 1 - 7;
|
|
1438
|
-
if (idx === 237)
|
|
1439
|
-
return 1003;
|
|
1440
|
-
if (idx === 238)
|
|
1441
|
-
return 1004;
|
|
1442
|
-
if (idx === 239)
|
|
1443
|
-
return 1005;
|
|
1444
|
-
if (idx === 240)
|
|
1445
|
-
return 2005;
|
|
1446
|
-
if (idx === 241)
|
|
1447
|
-
return 3005;
|
|
1448
|
-
if (idx === 242)
|
|
1449
|
-
return 4005;
|
|
1450
|
-
if (idx === 243)
|
|
1451
|
-
return 5005;
|
|
1452
|
-
if (idx === 244)
|
|
1453
|
-
return 1006;
|
|
1454
|
-
if (idx === 245)
|
|
1455
|
-
return 1007;
|
|
1456
|
-
if (idx === 246)
|
|
1457
|
-
return 1008;
|
|
1458
|
-
if (idx === 247)
|
|
1459
|
-
return 1009;
|
|
1460
|
-
if (idx === 248)
|
|
1461
|
-
return 1010;
|
|
1462
|
-
if (idx === 249)
|
|
1463
|
-
return 1011;
|
|
1464
|
-
if (idx === 250)
|
|
1465
|
-
return 1012;
|
|
1466
|
-
if (idx === 251)
|
|
1467
|
-
return 1013;
|
|
1468
|
-
if (idx === 252)
|
|
1469
|
-
return 1014;
|
|
1470
|
-
if (idx === 253)
|
|
1471
|
-
return 2014;
|
|
1472
|
-
if (idx === 254)
|
|
1473
|
-
return 3014;
|
|
1474
|
-
if (idx === 255)
|
|
1475
|
-
return 1015;
|
|
1476
|
-
if (idx === 256)
|
|
1477
|
-
return 1017;
|
|
1478
|
-
if (idx === 257)
|
|
1479
|
-
return 2017;
|
|
1480
|
-
if (idx === 258)
|
|
1481
|
-
return 1018;
|
|
1482
|
-
if (idx === 259)
|
|
1483
|
-
return 2018;
|
|
1484
|
-
if (idx === 260)
|
|
1485
|
-
return 3018;
|
|
1486
|
-
if (idx === 261)
|
|
1487
|
-
return 1020;
|
|
1488
|
-
if (idx === 262)
|
|
1489
|
-
return 1021;
|
|
1490
|
-
if (idx === 263)
|
|
1491
|
-
return 1022;
|
|
1492
|
-
if (idx === 264)
|
|
1493
|
-
return 1023;
|
|
1494
|
-
if (idx === 265)
|
|
1495
|
-
return 1059;
|
|
1496
|
-
if (idx === 266)
|
|
1497
|
-
return 1094;
|
|
1498
|
-
if (idx === 267)
|
|
1499
|
-
return 1197;
|
|
1500
|
-
throw new Error("unknown spacegroup index '".concat(idx, "'"));
|
|
1501
|
-
}
|
|
1502
|
-
exports.getSpacegroupNumberFromIndex = getSpacegroupNumberFromIndex;
|
|
1503
|
-
/** Maps spacegroup index to Hermann-Mauguin spacegroup name */
|
|
1504
|
-
exports.SpacegroupName = (function () {
|
|
1505
|
-
var names = Object.create(null);
|
|
1506
|
-
for (var _i = 0, _a = Object.keys(exports.SpacegroupNameToIndexMap); _i < _a.length; _i++) {
|
|
1507
|
-
var n = _a[_i];
|
|
1508
|
-
names[exports.SpacegroupNameToIndexMap[n]] = n;
|
|
1509
|
-
}
|
|
1510
|
-
return names;
|
|
1511
|
-
}());
|
|
1512
|
-
/** Maps spacegroup index to spacegroup number from International Tables for Crystallography */
|
|
1513
|
-
exports.SpacegroupNumber = (function () {
|
|
1514
|
-
var numbers = Object.create(null);
|
|
1515
|
-
for (var _i = 0, _a = Object.keys(exports.SpacegroupNameToIndexMap); _i < _a.length; _i++) {
|
|
1516
|
-
var n = _a[_i];
|
|
1517
|
-
var idx = exports.SpacegroupNameToIndexMap[n];
|
|
1518
|
-
numbers[idx] = getSpacegroupNumberFromIndex(idx);
|
|
1519
|
-
}
|
|
1520
|
-
return numbers;
|
|
1521
|
-
}());
|
|
1522
|
-
/** return -1 if the spacegroup does not exist */
|
|
1523
|
-
function getSpacegroupIndex(nameOrNumber) {
|
|
1524
|
-
var index = typeof nameOrNumber === 'number'
|
|
1525
|
-
? getSpacegroupIndexFromNumber(nameOrNumber)
|
|
1526
|
-
: exports.SpacegroupNameToIndexMap[nameOrNumber];
|
|
1527
|
-
if (typeof index === 'undefined' || typeof exports.SpacegroupName[index] === 'undefined')
|
|
1528
|
-
return -1;
|
|
1529
|
-
return index;
|
|
1530
|
-
}
|
|
1531
|
-
exports.getSpacegroupIndex = getSpacegroupIndex;
|
|
1532
|
-
//# sourceMappingURL=tables.js.map
|