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{
"id": "jvasp-97817",
"created_at": "2022-09-04T14:36:03.875247Z",
"updated_at": "2022-09-04T14:36:03.875273Z",
"structure_string": "As8 Pb4 O16\n1.0\n6.111728 0.016284 0.000000\n-2.719716 6.537285 0.000000\n0.000000 0.000000 11.812000\nAs Pb O\n8 4 16\ndirect\n0.007294 0.617700 0.355167 As\n0.492705 0.382299 0.855167 As\n0.992705 0.382298 0.644833 As\n0.507294 0.617700 0.144833 As\n0.220195 0.284610 0.419807 As\n0.279804 0.715389 0.919807 As\n0.779804 0.715389 0.580193 As\n0.720195 0.284610 0.080193 As\n0.103064 0.011115 0.148813 Pb\n0.896935 0.988884 0.851187 Pb\n0.603064 0.011114 0.351187 Pb\n0.396935 0.988884 0.648813 Pb\n0.711004 0.803551 0.234430 O\n0.788996 0.196447 0.734430 O\n0.752506 0.553232 0.079565 O\n0.029457 0.195072 0.300960 O\n0.470542 0.804927 0.800960 O\n0.970542 0.804926 0.699041 O\n0.529457 0.195072 0.199041 O\n0.014577 0.801350 0.469218 O\n0.485422 0.198649 0.969218 O\n0.985422 0.198649 0.530782 O\n0.514577 0.801350 0.030782 O\n0.252506 0.553232 0.420435 O\n0.247493 0.446767 0.920435 O\n0.747493 0.446766 0.579565 O\n0.211003 0.803551 0.265570 O\n0.288996 0.196448 0.765570 O\n",
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{
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"structure_string": "Sr2 Cu18 Sn8\n1.0\n7.542253 -0.020194 -4.473137\n-2.456506 7.131028 -4.473137\n0.014443 0.020194 8.768941\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750001 -0.000000 Sr\n0.250000 0.250000 -0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.499999 Cu\n0.299686 0.447482 0.747168 Cu\n0.700313 0.552518 0.252831 Cu\n0.200313 0.947483 0.147795 Cu\n0.799686 0.052518 0.852203 Cu\n0.552517 0.299686 0.852203 Cu\n0.947481 0.799687 0.747167 Cu\n0.447482 0.700314 0.147796 Cu\n0.281354 0.565917 0.499999 Cu\n0.052518 0.200314 0.252831 Cu\n0.218645 0.718645 0.284562 Cu\n0.934082 0.218645 0.499999 Cu\n0.718644 0.434083 0.499999 Cu\n0.434082 0.934083 0.715437 Cu\n0.781354 0.281355 0.715437 Cu\n0.065917 0.781355 0.499999 Cu\n0.565917 0.065918 0.284562 Cu\n0.440180 0.312573 0.499999 Sn\n0.059819 0.559819 0.872390 Sn\n0.687427 0.187428 0.127609 Sn\n0.559819 0.687428 0.499999 Sn\n0.187427 0.059819 0.500000 Sn\n0.940180 0.440181 0.127609 Sn\n0.312572 0.812572 0.872390 Sn\n0.812572 0.940181 0.499999 Sn\n",
"nsites": 28,
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{
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"created_at": "2022-09-04T14:37:18.776972Z",
"updated_at": "2022-09-04T14:37:18.777002Z",
"structure_string": "Ba6 Al10\n1.0\n3.042641 -5.270009 -0.000000\n3.042641 5.270009 0.000000\n-0.000000 0.000000 14.736507\nBa Al\n6 10\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.125191 Ba\n0.666667 0.333333 0.625191 Ba\n0.666667 0.333333 0.874809 Ba\n0.333333 0.666667 0.374809 Ba\n0.846002 0.153998 0.250000 Al\n0.153998 0.307997 0.750000 Al\n0.692003 0.846002 0.750000 Al\n0.307997 0.153998 0.250000 Al\n0.846002 0.692003 0.250000 Al\n0.153998 0.846002 0.750000 Al\n0.333333 0.666667 0.885730 Al\n0.666667 0.333333 0.385730 Al\n0.666667 0.333333 0.114270 Al\n0.333333 0.666667 0.614270 Al\n",
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{
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"created_at": "2022-09-04T14:37:43.111740Z",
"updated_at": "2022-09-04T14:37:43.111761Z",
"structure_string": "Al2 H24 Cl6 O12\n1.0\n7.819564 -0.148076 -1.089050\n-1.230817 7.723509 -1.089050\n-0.128790 -0.148076 7.893986\nAl H Cl O\n2 24 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.794232 0.392473 0.586845 H\n0.237506 0.279755 0.537867 H\n0.262493 0.962133 0.220244 H\n0.220244 0.262493 0.962133 H\n0.537867 0.237506 0.279756 H\n0.279755 0.537867 0.237507 H\n0.779755 0.737506 0.037867 H\n0.037867 0.779755 0.737507 H\n0.737506 0.037866 0.779756 H\n0.762493 0.720244 0.462133 H\n0.462132 0.762493 0.720245 H\n0.962132 0.220244 0.262493 H\n0.294233 0.086844 0.892474 H\n0.892473 0.294232 0.086844 H\n0.086844 0.892474 0.294233 H\n0.413155 0.205767 0.607527 H\n0.607526 0.413155 0.205767 H\n0.205767 0.607526 0.413156 H\n0.705766 0.913155 0.107526 H\n0.107526 0.705767 0.913156 H\n0.913155 0.107526 0.705767 H\n0.392473 0.586844 0.794233 H\n0.720244 0.462132 0.762494 H\n0.586844 0.794233 0.392474 H\n0.523024 0.976975 0.250000 Cl\n0.250000 0.523024 0.976975 Cl\n0.976974 0.249999 0.523025 Cl\n0.476975 0.023024 0.750000 Cl\n0.023025 0.750000 0.476975 Cl\n0.749999 0.476975 0.023025 Cl\n0.546553 0.367335 0.296176 O\n0.367335 0.296176 0.546554 O\n0.132665 0.953447 0.203824 O\n0.953446 0.203823 0.132665 O\n0.203824 0.132664 0.953447 O\n0.796175 0.867335 0.046553 O\n0.867334 0.046553 0.796176 O\n0.632664 0.703823 0.453447 O\n0.453446 0.632665 0.703824 O\n0.703823 0.453446 0.632665 O\n0.296176 0.546553 0.367335 O\n0.046553 0.796176 0.867335 O\n",
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"volume_molar": 6.470391511354506,
"formula_full": "Al2 H24 Cl6 O12",
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{
"id": "jvasp-86699",
"created_at": "2022-09-04T14:35:48.185287Z",
"updated_at": "2022-09-04T14:35:48.185314Z",
"structure_string": "Ho10 Ni2 Pb6\n1.0\n9.068445 -0.000000 0.000000\n-4.534222 7.853504 -0.000000\n0.000000 0.000000 6.641402\nHo Ni Pb\n10 2 6\ndirect\n0.000000 0.761160 0.750000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.238840 0.238840 0.750000 Ho\n0.666667 0.333333 0.500000 Ho\n0.000000 0.238840 0.250000 Ho\n0.761160 0.000000 0.750000 Ho\n0.761160 0.761160 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.238840 0.000000 0.250000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.600823 0.250000 Pb\n0.399176 0.399176 0.250000 Pb\n0.600823 0.600823 0.750000 Pb\n0.600823 0.000000 0.250000 Pb\n0.399176 0.000000 0.750000 Pb\n0.000000 0.399176 0.750000 Pb\n",
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{
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"created_at": "2022-09-04T14:35:50.010136Z",
"updated_at": "2022-09-04T14:35:50.010157Z",
"structure_string": "Ho10 Ni2 Pb6\n1.0\n9.068452 -0.000000 0.000000\n-4.534226 7.853510 -0.000000\n-0.000000 0.000000 6.641541\nHo Ni Pb\n10 2 6\ndirect\n-0.000000 0.761167 0.750000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.238833 0.238833 0.750000 Ho\n0.666667 0.333333 0.500000 Ho\n-0.000000 0.238833 0.250000 Ho\n0.761166 0.000000 0.750000 Ho\n0.761166 0.761167 0.250000 Ho\n0.333333 0.666667 0.500000 Ho\n0.238833 0.000000 0.250000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n-0.000000 0.600814 0.250000 Pb\n0.399185 0.399186 0.250000 Pb\n0.600814 0.600814 0.750000 Pb\n0.600814 0.000000 0.250000 Pb\n0.399186 0.000000 0.750000 Pb\n-0.000000 0.399186 0.750000 Pb\n",
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{
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"created_at": "2022-09-04T14:38:43.631069Z",
"updated_at": "2022-09-04T14:38:43.631102Z",
"structure_string": "Cu4 Te4 Se4 I4\n1.0\n4.795132 0.000000 0.000000\n-0.000000 7.714241 3.677584\n0.000000 0.119312 12.845589\nCu Te Se I\n4 4 4 4\ndirect\n0.878796 0.795497 0.253810 Cu\n0.121203 0.204502 0.746190 Cu\n0.378796 0.204502 0.246190 Cu\n0.621203 0.795497 0.753810 Cu\n0.503756 0.713081 0.144658 Te\n0.496244 0.286918 0.855342 Te\n0.003756 0.286918 0.355342 Te\n0.996243 0.713081 0.644658 Te\n0.726645 0.426432 0.152432 Se\n0.273355 0.573567 0.847568 Se\n0.226645 0.573568 0.347568 Se\n0.773355 0.426432 0.652432 Se\n0.639947 0.904846 0.393862 I\n0.360052 0.095154 0.606138 I\n0.139948 0.095154 0.106138 I\n0.860052 0.904846 0.893862 I\n",
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"structure_string": "Ag4 Hg4 S4 I4\n1.0\n4.639588 0.000000 0.000000\n0.000000 10.236913 -0.000000\n0.000000 0.000000 9.960732\nAg Hg S I\n4 4 4 4\ndirect\n0.000000 0.210652 0.416951 Ag\n0.000000 0.789347 0.916951 Ag\n0.000000 0.789347 0.583048 Ag\n0.000000 0.210652 0.083049 Ag\n0.500000 0.235914 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.764086 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.261834 0.507424 S\n0.500000 0.738165 0.492575 S\n0.500000 0.261834 0.992575 S\n0.500000 0.738165 0.007425 S\n0.000000 0.526183 0.750000 I\n0.000000 0.987537 0.250000 I\n0.000000 0.473817 0.250000 I\n0.000000 0.012463 0.750000 I\n",
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"updated_at": "2022-09-04T14:38:33.951967Z",
"structure_string": "K2 Ta2 Ag4 Se8\n1.0\n5.803792 0.000000 -1.750025\n0.000000 7.929144 -0.000000\n-0.059558 -0.000000 10.301356\nK Ta Ag Se\n2 2 4 8\ndirect\n0.822939 0.750000 0.363766 K\n0.459174 0.250000 0.636234 K\n0.296775 0.750000 0.767780 Ta\n0.528995 0.250000 0.232220 Ta\n0.356185 0.000000 -0.000000 Ag\n0.356185 0.500000 -0.000000 Ag\n0.790935 0.750000 0.757692 Ag\n0.033243 0.250000 0.242308 Ag\n0.638047 0.750000 0.973292 Se\n0.664755 0.250000 0.026707 Se\n0.065089 0.008016 0.755806 Se\n0.309284 0.508016 0.244194 Se\n0.844230 0.250000 0.441022 Se\n0.309284 0.991983 0.244194 Se\n0.065089 0.491984 0.755806 Se\n0.403207 0.750000 0.558978 Se\n",
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{
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"structure_string": "Rb4 Ag4 Ge2 S8\n1.0\n6.300442 0.016451 -0.882442\n-3.326654 6.412148 -1.511236\n-0.024831 0.018681 11.695916\nRb Ag Ge S\n4 4 2 8\ndirect\n0.558737 0.808737 0.617474 Rb\n0.811063 0.061063 0.122126 Rb\n0.441263 0.191263 0.382526 Rb\n0.188938 0.938937 0.877874 Rb\n0.936554 0.686554 0.373109 Ag\n0.790401 0.540401 0.080802 Ag\n0.209600 0.459599 0.919198 Ag\n0.063447 0.313446 0.626892 Ag\n0.372758 0.622758 0.245516 Ge\n0.627242 0.377242 0.754484 Ge\n0.860509 0.521316 0.636100 S\n0.221692 0.773342 0.129827 S\n0.778309 0.226658 0.870173 S\n0.139491 0.478684 0.363901 S\n0.408137 0.356487 0.129827 S\n0.275589 0.114782 0.636100 S\n0.724411 0.885218 0.363900 S\n0.591863 0.643513 0.870173 S\n",
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{
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"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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],
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{
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"created_at": "2022-09-04T14:38:12.732534Z",
"updated_at": "2022-09-04T14:38:12.732555Z",
"structure_string": "Tl1 Hg5 Cl11\n1.0\n6.153213 0.009862 -1.961650\n-3.465239 8.346013 -1.682114\n0.014720 0.042178 9.191917\nTl Hg Cl\n1 5 11\ndirect\n-0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n0.312519 0.484610 0.145220 Hg\n0.687480 0.854780 0.515390 Hg\n0.687480 0.515390 0.854781 Hg\n0.312519 0.145219 0.484610 Hg\n0.083771 0.669871 0.914820 Cl\n0.083770 0.914819 0.669871 Cl\n0.916228 0.330129 0.085181 Cl\n0.293241 0.798342 0.354063 Cl\n0.293241 0.354062 0.798343 Cl\n0.706758 0.201658 0.645938 Cl\n0.916229 0.085181 0.330129 Cl\n0.399885 0.149284 0.149285 Cl\n0.600114 0.850715 0.850716 Cl\n0.706758 0.645937 0.201658 Cl\n0.499999 0.500000 0.500000 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Tl",
"density": 5.603747925223659,
"density_atomic": 0.035915961016336435,
"volume": 473.3271648297959,
"volume_molar": 16.767310659627952,
"formula_full": "Tl1 Hg5 Cl11",
"formula_reduced": "TlHg5Cl11",
"formula_anonymous": "AB5C11",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}