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{
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"structure_string": "K4 Ba1 U3 O12\n1.0\n7.249577 0.000000 -2.563112\n-3.624789 6.278319 -2.563112\n-0.000000 -0.000000 7.689338\nK Ba U O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500001 K\n0.500000 -0.000000 0.000000 K\n-0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ba\n-0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.716924 0.716924 0.000001 O\n0.716924 0.000000 0.716925 O\n0.500000 0.250000 0.750000 O\n0.283076 0.283076 0.000000 O\n-0.000000 0.716924 0.716925 O\n0.500000 0.750000 0.250001 O\n0.750000 0.500000 0.250001 O\n0.250000 0.500000 0.750000 O\n0.750000 0.250000 0.500001 O\n0.250000 0.750000 0.500000 O\n-0.000000 0.283076 0.283076 O\n0.283076 0.000000 0.283076 O\n",
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"structure_string": "Na14 Ni2 O9\n1.0\n6.601877 0.010304 -0.003600\n3.292109 5.722794 -0.003688\n0.005292 0.002598 9.272958\nNa Ni O\n14 2 9\ndirect\n0.967088 0.673372 0.092497 Na\n0.032933 0.326629 0.907500 Na\n0.064091 0.622444 0.593619 Na\n0.326537 0.640491 0.907527 Na\n0.640590 0.032888 0.907595 Na\n0.377685 0.686469 0.406364 Na\n0.622329 0.313529 0.593637 Na\n0.313456 0.064133 0.593592 Na\n0.673486 0.359512 0.092474 Na\n0.000047 -0.000080 0.250947 Na\n-0.000031 0.000078 0.749053 Na\n0.935924 0.377551 0.406382 Na\n0.686559 0.935863 0.406408 Na\n0.359427 0.967117 0.092405 Na\n0.666608 0.666739 0.737359 Ni\n0.333408 0.333260 0.262641 Ni\n0.333334 0.333354 0.043302 O\n0.361762 0.696098 0.663077 O\n0.638253 0.303899 0.336922 O\n0.695983 0.942224 0.663102 O\n0.666687 0.666650 0.956698 O\n0.942137 0.361881 0.663083 O\n0.057877 0.638114 0.336917 O\n0.000010 0.000002 -0.000000 O\n0.304032 0.057774 0.336898 O\n",
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"structure_string": "Sr6 Mg2\n1.0\n5.548123 0.000000 -0.000000\n0.000000 5.548123 0.000000\n0.000000 0.000000 11.372119\nSr Mg\n6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.250000 Sr\n0.000000 0.500000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.750000 Sr\n0.500000 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n",
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{
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
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"structure_string": "K4 Cr2 P2 C2 O14\n1.0\n0.000000 5.500074 -0.035356\n6.612280 0.000000 0.000000\n0.000000 0.000968 -9.625883\nK Cr P C O\n4 2 2 2 14\ndirect\n0.244153 0.473264 0.244786 K\n0.244153 0.026736 0.244786 K\n0.755847 0.526736 0.755214 K\n0.755847 0.973264 0.755214 K\n0.773267 0.750000 0.356296 Cr\n0.226732 0.250000 0.643704 Cr\n0.722499 0.250000 0.432269 P\n0.277500 0.750000 0.567731 P\n0.725952 0.750000 0.103892 C\n0.274047 0.250000 0.896109 C\n0.454471 0.250000 0.804237 O\n0.229508 0.940816 0.658075 O\n0.229508 0.559184 0.658075 O\n0.892192 0.250000 0.560117 O\n0.550333 0.750000 0.520957 O\n0.449667 0.250000 0.479044 O\n0.936999 0.750000 0.167735 O\n0.770492 0.440816 0.341925 O\n0.770492 0.059184 0.341925 O\n0.545529 0.750000 0.195763 O\n0.063001 0.250000 0.832265 O\n0.302477 0.250000 0.023883 O\n0.107808 0.750000 0.439883 O\n0.697523 0.750000 0.976117 O\n",
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"structure_string": "Ga4 Te4 Cl4\n1.0\n4.132764 0.000000 0.000000\n0.000000 5.890765 -0.000000\n0.000000 -0.000000 14.386068\nGa Te Cl\n4 4 4\ndirect\n0.500000 0.509272 0.188055 Ga\n0.000000 0.990729 0.688055 Ga\n0.000000 0.009272 0.311945 Ga\n0.500000 0.490729 0.811945 Ga\n0.500000 0.265145 0.651611 Te\n0.000000 0.765145 0.848389 Te\n0.000000 0.234856 0.151611 Te\n0.500000 0.734856 0.348389 Te\n0.500000 0.238461 0.926746 Cl\n0.000000 0.738461 0.573255 Cl\n0.500000 0.761540 0.073254 Cl\n0.000000 0.261540 0.426746 Cl\n",
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"structure_string": "Al8 Si4 O20\n1.0\n5.290964 0.060637 0.645096\n-1.275523 7.981473 -2.659840\n0.897797 -0.253950 8.471036\nAl Si O\n8 4 20\ndirect\n0.783678 0.830006 0.313056 Al\n0.262331 0.993532 0.944225 Al\n0.672051 0.190027 0.808338 Al\n0.327950 0.809973 0.191663 Al\n0.875973 0.817931 0.670764 Al\n0.737670 0.006468 0.055776 Al\n0.124027 0.182069 0.329237 Al\n0.216323 0.169994 0.686945 Al\n0.576906 0.392120 0.574395 Si\n0.011504 0.455156 0.674076 Si\n0.423094 0.607880 0.425606 Si\n0.988497 0.544844 0.325925 Si\n0.878484 0.295997 0.509752 O\n0.788143 0.574299 0.686833 O\n0.909784 0.041167 0.678297 O\n0.211858 0.425701 0.313168 O\n0.950268 0.872052 0.878943 O\n0.649448 0.770021 0.515416 O\n0.680760 0.463415 0.380140 O\n0.090216 0.958833 0.321704 O\n0.319241 0.536585 0.619861 O\n0.411559 0.846781 0.991253 O\n0.121516 0.704003 0.490249 O\n0.499059 0.331198 0.752534 O\n0.500941 0.668802 0.247467 O\n0.049732 0.127948 0.121057 O\n0.375744 0.040675 0.748949 O\n0.350552 0.229979 0.484585 O\n0.588441 0.153219 0.008748 O\n0.008532 0.646729 0.193728 O\n-0.008531 0.353270 0.806272 O\n0.624256 0.959325 0.251052 O\n",
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"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.073021194477671,
"density_atomic": 0.09136277098220341,
"volume": 350.25207374930966,
"volume_molar": 6.591460280000762,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.3401564624999995,
"spacegroup": 2
},
{
"id": "jvasp-101806",
"created_at": "2022-09-04T14:36:31.184489Z",
"updated_at": "2022-09-04T14:36:31.184516Z",
"structure_string": "H16 C18 S2\n1.0\n5.158720 -0.022413 0.574646\n0.445898 7.997617 0.835875\n-0.107830 -0.036115 8.471843\nH C S\n16 18 2\ndirect\n0.312125 0.193812 0.376539 H\n0.335033 0.493372 0.907047 H\n0.645420 0.303394 0.612001 H\n0.675881 0.604122 0.635751 H\n0.925539 0.057688 0.570879 H\n0.261033 0.761321 0.808563 H\n0.223452 0.030241 0.652958 H\n0.312255 0.193761 0.876569 H\n0.166161 0.770596 0.617403 H\n0.645265 0.303474 0.111995 H\n0.675755 0.604196 0.135750 H\n0.166034 0.770669 0.117394 H\n0.925290 0.057747 0.070885 H\n0.260922 0.761387 0.308552 H\n0.223261 0.030309 0.152895 H\n0.334935 0.493418 0.407016 H\n0.088380 0.748781 0.743855 C\n0.178448 0.451905 0.845808 C\n0.164036 0.282391 0.830151 C\n0.913430 0.899164 0.779405 C\n0.009722 0.570545 0.771595 C\n0.977019 0.226909 0.741999 C\n0.807889 0.514084 0.696004 C\n0.791769 0.343972 0.681903 C\n0.014142 0.054567 0.684900 C\n0.088266 0.748845 0.243847 C\n0.163909 0.282446 0.330124 C\n0.913307 0.899223 0.279410 C\n0.009613 0.570608 0.271580 C\n0.976873 0.226972 0.241982 C\n0.807766 0.514154 0.195994 C\n0.791630 0.344044 0.181892 C\n0.013963 0.054629 0.184883 C\n0.178340 0.451959 0.345780 C\n0.648720 0.895957 0.401863 S\n0.648802 0.895912 0.901820 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.4054488690372555,
"density_atomic": 0.10278210937851115,
"volume": 350.25550864522916,
"volume_molar": 5.8591332639637965,
"formula_full": "H16 C18 S2",
"formula_reduced": "H8C9S",
"formula_anonymous": "AB8C9",
"energy_above_hull": 5.363739444444444,
"spacegroup": 1
}
]
}