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{
"id": "jvasp-112429",
"created_at": "2022-09-04T14:38:40.154584Z",
"updated_at": "2022-09-04T14:38:40.154611Z",
"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
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{
"id": "jvasp-55264",
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"structure_string": "Nb4 Zn6 O16\n1.0\n5.269118 -0.005529 -0.017813\n-0.000000 5.688133 -1.765755\n-0.034128 0.010004 10.076867\nNb Zn O\n4 6 16\ndirect\n0.762385 0.277914 0.228382 Nb\n0.237615 0.722085 0.771618 Nb\n0.262385 0.950467 0.228382 Nb\n0.737615 0.049532 0.771618 Nb\n0.763090 0.874410 0.439315 Zn\n0.736910 0.435094 0.560685 Zn\n0.263090 0.564904 0.439315 Zn\n0.236910 0.125588 0.560685 Zn\n0.750000 0.653017 -0.000000 Zn\n0.250000 0.346982 -0.000000 Zn\n0.368203 0.451069 0.613713 O\n0.131797 0.837356 0.386286 O\n0.940267 0.718762 0.641043 O\n0.915152 0.436933 0.116893 O\n0.440267 0.922279 0.641043 O\n0.868203 0.162643 0.613713 O\n0.631797 0.548929 0.386287 O\n0.076546 0.046636 0.863221 O\n0.423454 0.183414 0.136779 O\n0.923454 0.953363 0.136778 O\n0.576546 0.816585 0.863221 O\n0.415152 0.679959 0.116893 O\n0.084848 0.563065 0.883107 O\n0.584848 0.320040 0.883107 O\n0.059733 0.281236 0.358957 O\n0.559733 0.077720 0.358957 O\n",
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{
"id": "jvasp-119263",
"created_at": "2022-09-04T14:38:28.778863Z",
"updated_at": "2022-09-04T14:38:28.778891Z",
"structure_string": "Mn6 Cr6 O16\n1.0\n6.001397 0.037135 0.076182\n2.943210 4.928089 1.734563\n-0.080418 0.077350 10.278116\nMn Cr O\n6 6 16\ndirect\n0.812496 0.375004 0.437500 Mn\n0.312504 0.374998 0.937500 Mn\n0.505841 0.995981 0.502000 Mn\n0.119153 0.754024 0.373001 Mn\n0.625530 0.751157 0.872090 Mn\n-0.000528 0.998841 0.002910 Mn\n0.066940 0.371657 0.687962 Cr\n0.558062 0.378339 0.187038 Cr\n0.066928 0.873276 0.687960 Cr\n0.566937 0.372565 0.687744 Cr\n0.058064 0.377435 0.187257 Cr\n0.558074 0.876728 0.187039 Cr\n0.204956 0.143855 0.065045 O\n0.420025 0.163762 0.809970 O\n0.914094 0.163508 0.301206 O\n0.976142 0.607030 0.809662 O\n0.451358 0.625321 0.298208 O\n0.710900 0.128566 0.573816 O\n0.710903 0.586499 0.573793 O\n0.933558 0.135848 0.794609 O\n0.173634 0.124684 0.576791 O\n0.648860 0.142969 0.065339 O\n0.199273 0.608687 0.583157 O\n0.691443 0.614153 0.080390 O\n0.914098 0.621436 0.301182 O\n0.425727 0.141313 0.291843 O\n0.204976 0.586238 0.065029 O\n0.420044 0.606143 0.809954 O\n",
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{
"id": "jvasp-20846",
"created_at": "2022-09-04T14:38:29.094913Z",
"updated_at": "2022-09-04T14:38:29.094935Z",
"structure_string": "Li12 Ta4 O16\n1.0\n5.720644 -0.004213 -1.934621\n-0.660200 5.682421 -1.934621\n-0.027546 -0.030908 9.314625\nLi Ta O\n12 4 16\ndirect\n0.942962 0.696664 0.137252 Li\n0.057037 0.303336 0.862748 Li\n0.696663 0.942962 0.637251 Li\n0.303336 0.057038 0.362748 Li\n0.805442 0.568586 0.387214 Li\n0.431414 0.194557 0.112786 Li\n0.194557 0.431414 0.612786 Li\n0.568585 0.805443 0.887214 Li\n0.561154 0.359275 0.874894 Li\n0.640724 0.438845 0.625105 Li\n0.438845 0.640725 0.125106 Li\n0.359275 0.561155 0.374894 Li\n0.937813 0.222034 0.124793 Ta\n0.777966 0.062186 0.375207 Ta\n0.222033 0.937814 0.624793 Ta\n0.062185 0.777966 0.875206 Ta\n0.957911 0.709290 0.636203 O\n0.290710 0.042087 0.863796 O\n0.042087 0.290710 0.363797 O\n0.709289 0.957913 0.136203 O\n0.696579 0.424556 0.117874 O\n0.575444 0.303421 0.382126 O\n0.303420 0.575444 0.882125 O\n0.424555 0.696579 0.617874 O\n0.430496 0.180516 0.632176 O\n0.819483 0.569503 0.867824 O\n0.569502 0.819484 0.367824 O\n0.180515 0.430497 0.132176 O\n0.948619 0.167544 0.613855 O\n0.167543 0.948619 0.113855 O\n0.051380 0.832456 0.386145 O\n0.832455 0.051381 0.886144 O\n",
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{
"id": "jvasp-59262",
"created_at": "2022-09-04T14:38:09.399984Z",
"updated_at": "2022-09-04T14:38:09.400004Z",
"structure_string": "P8 N8 O8\n1.0\n4.498400 -0.005278 -0.000773\n-0.081151 7.065806 -0.008130\n-0.011853 -0.135215 9.503221\nP N O\n8 8 8\ndirect\n0.995490 0.990616 0.002110 P\n0.995280 0.759430 0.750376 P\n0.005582 0.988021 0.502827 P\n0.025774 0.752579 0.248209 P\n0.495413 0.481805 0.748732 P\n0.491838 0.495884 0.256658 P\n0.504285 0.263401 0.494187 P\n0.496633 0.268653 0.001763 P\n0.138897 0.888371 0.130049 N\n0.137547 0.869279 0.622549 N\n0.260381 0.635053 0.329143 N\n0.355003 0.380993 0.126144 N\n0.353312 0.365807 0.622591 N\n0.655110 0.366428 0.369885 N\n0.641276 0.376267 0.874096 N\n0.855453 0.872171 0.875946 N\n0.861049 0.880609 0.372928 O\n0.746863 0.117867 0.558509 O\n0.744921 0.128915 0.062068 O\n0.744073 0.621882 0.683863 O\n0.753322 0.630926 0.189244 O\n0.245200 0.621954 0.809780 O\n0.245228 0.127525 0.936119 O\n0.252084 0.115576 0.432230 O\n",
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{
"id": "jvasp-88665",
"created_at": "2022-09-04T14:36:20.645937Z",
"updated_at": "2022-09-04T14:36:20.645953Z",
"structure_string": "Tb2 Cu2 W4 O16\n1.0\n6.352945 0.012529 -3.057151\n-1.561166 6.469189 -3.009245\n-0.012651 -0.019802 7.361544\nTb Cu W O\n2 2 4 16\ndirect\n0.824266 0.716883 0.551981 Tb\n0.175735 0.283118 0.448018 Tb\n0.274167 0.694222 0.074428 Cu\n0.725833 0.305779 0.925571 Cu\n0.349944 0.889192 0.701987 W\n0.746085 0.703177 0.980308 W\n0.253916 0.296824 0.019691 W\n0.650056 0.110809 0.298012 W\n0.134088 0.982128 0.799841 O\n0.283811 0.980753 0.497312 O\n0.865913 0.017873 0.200158 O\n0.716189 0.019248 0.502687 O\n0.547667 0.452422 0.753265 O\n0.383325 0.183698 0.264473 O\n0.616675 0.816303 0.735526 O\n0.179679 0.628726 0.552694 O\n0.820321 0.371275 0.447305 O\n0.828566 0.667827 0.229503 O\n0.171435 0.332173 0.770496 O\n0.969819 0.693461 0.915305 O\n0.030182 0.306540 0.084694 O\n0.452334 0.547579 0.246734 O\n0.483737 0.828279 0.016312 O\n0.516263 0.171721 0.983687 O\n",
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{
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"created_at": "2022-09-04T14:37:11.052023Z",
"updated_at": "2022-09-04T14:37:11.052038Z",
"structure_string": "Na4 Cl4 O16\n1.0\n5.483208 -0.000000 0.000000\n-0.000000 7.057569 0.000000\n0.000000 0.000000 7.803146\nNa Cl O\n4 4 16\ndirect\n0.750000 0.192764 0.804559 Na\n0.750000 0.307236 0.304559 Na\n0.250000 0.807236 0.195441 Na\n0.250000 0.692764 0.695442 Na\n0.750000 0.821481 0.448551 Cl\n0.750000 0.678519 0.948552 Cl\n0.250000 0.178519 0.551449 Cl\n0.250000 0.321481 0.051449 Cl\n0.250000 0.447281 0.199152 O\n0.750000 0.947281 0.300848 O\n0.467586 0.298290 0.557178 O\n0.750000 0.929670 0.605890 O\n0.250000 0.070330 0.394110 O\n0.967586 0.701710 0.442823 O\n0.250000 0.052719 0.699152 O\n0.250000 0.429670 0.894110 O\n0.032414 0.298290 0.557178 O\n0.467586 0.201710 0.057177 O\n0.967586 0.798290 0.942823 O\n0.532414 0.798290 0.942823 O\n0.032414 0.201710 0.057177 O\n0.750000 0.570330 0.105890 O\n0.750000 0.552719 0.800848 O\n0.532414 0.701710 0.442823 O\n",
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{
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"structure_string": "Hf2 Cu4 Te6\n1.0\n4.008784 -0.000000 -0.805014\n-0.189083 7.250100 -0.941588\n0.002955 -0.073299 10.398642\nHf Cu Te\n2 4 6\ndirect\n0.645792 0.055809 0.291585 Hf\n0.354209 0.944191 0.708415 Hf\n0.712762 0.428335 0.425525 Cu\n0.287239 0.571665 0.574475 Cu\n0.048101 0.150443 0.096201 Cu\n0.951900 0.849557 0.903799 Cu\n0.751123 0.786906 0.502245 Te\n0.916981 0.179729 0.833963 Te\n0.582691 0.366933 0.165383 Te\n0.248878 0.213094 0.497755 Te\n0.417310 0.633067 0.834617 Te\n0.083019 0.820270 0.166037 Te\n",
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{
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"created_at": "2022-09-04T14:37:02.353786Z",
"updated_at": "2022-09-04T14:37:02.353805Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n3.352746 0.000000 0.000000\n-1.676373 2.903566 -0.000000\n0.000000 0.000001 31.017803\nTe W Se S\n2 3 2 2\ndirect\n0.666649 0.333294 0.516898 Te\n0.666649 0.333294 0.639745 Te\n0.333313 0.666623 0.115657 W\n0.333313 0.666625 0.578379 W\n0.666689 0.333377 0.346938 W\n0.333353 0.666705 0.400867 Se\n0.333353 0.666706 0.292994 Se\n0.666646 0.333290 0.066595 S\n0.666647 0.333291 0.164769 S\n",
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{
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"created_at": "2022-09-04T14:38:48.441652Z",
"updated_at": "2022-09-04T14:38:48.441683Z",
"structure_string": "Mn4 Sb4 O16\n1.0\n5.473548 -0.014633 -0.973343\n2.267153 6.962895 -2.954955\n0.067147 0.020088 7.896544\nMn Sb O\n4 4 16\ndirect\n0.500199 0.500025 0.999900 Mn\n0.749697 0.749975 0.500063 Mn\n0.999798 0.999971 0.000104 Mn\n0.250268 0.250014 0.499948 Mn\n0.437414 0.187516 0.124963 Sb\n0.687651 0.437468 0.624968 Sb\n0.937554 0.687475 0.125051 Sb\n0.187300 0.937524 0.625045 Sb\n0.489745 0.697938 0.604053 O\n0.240005 0.448014 0.104040 O\n0.009887 0.802069 0.396002 O\n0.760307 0.552042 0.895881 O\n0.510371 0.301997 0.395886 O\n0.259953 0.052026 0.896011 O\n0.447649 0.989258 0.520991 O\n0.927340 0.885509 0.729058 O\n0.947415 0.489762 0.520980 O\n0.697695 0.239282 0.020914 O\n0.739795 0.947946 0.104043 O\n0.677434 0.635397 0.228876 O\n0.427602 0.385479 0.728982 O\n0.177506 0.135572 0.229137 O\n0.197385 0.739734 0.021042 O\n-0.009974 0.198023 0.604057 O\n",
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{
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"created_at": "2022-09-04T14:36:11.417023Z",
"updated_at": "2022-09-04T14:36:11.417062Z",
"structure_string": "Fe2 Cu6 Sn1 S8\n1.0\n5.192414 0.000000 -0.000000\n0.000000 7.625541 0.000000\n-0.000000 0.000000 7.625541\nFe Cu Sn S\n2 6 1 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.745871 0.745871 Cu\n0.009508 0.000000 0.500000 Cu\n0.500000 0.745871 0.254129 Cu\n0.500000 0.254129 0.254129 Cu\n0.500000 0.254129 0.745871 Cu\n0.990491 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.737018 0.000000 0.732833 S\n0.737018 0.000000 0.267167 S\n0.262982 0.267167 0.000000 S\n0.761203 0.500000 0.269469 S\n0.238796 0.730531 0.500000 S\n0.238796 0.269469 0.500000 S\n0.262982 0.732833 0.000000 S\n0.761203 0.500000 0.730531 S\n",
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{
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"created_at": "2022-09-04T14:36:54.905626Z",
"updated_at": "2022-09-04T14:36:54.905636Z",
"structure_string": "K2 In1 Hg1 Cl6\n1.0\n6.521313 -0.000000 3.765082\n2.173771 6.148352 3.765082\n-0.000000 -0.000000 7.530163\nK In Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.759541 0.240459 0.240459 Cl\n0.240459 0.240459 0.759541 Cl\n0.240459 0.759541 0.759541 Cl\n0.240459 0.759541 0.240459 Cl\n0.759541 0.240459 0.759541 Cl\n0.759541 0.759541 0.240459 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-In-K",
"density": 3.3346841706932584,
"density_atomic": 0.03312087900566226,
"volume": 301.924354069541,
"volume_molar": 18.18230959078855,
"formula_full": "K2 In1 Hg1 Cl6",
"formula_reduced": "K2InHgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}