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{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
"updated_at": "2022-09-04T14:36:12.663128Z",
"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
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{
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"updated_at": "2022-09-04T14:36:08.113283Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.0783717066957896,
"volume": 459.3494453264732,
"volume_molar": 7.6840750493998495,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
"formula_anonymous": "ABC2D2E3",
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{
"id": "jvasp-88680",
"created_at": "2022-09-04T14:36:03.288102Z",
"updated_at": "2022-09-04T14:36:03.288127Z",
"structure_string": "Ba2 La1 Nb1 O6\n1.0\n-3.095290 -3.067530 -4.309570\n3.095290 -3.067530 4.309570\n-3.127500 3.067530 4.366550\nBa La Nb O\n2 1 1 6\ndirect\n0.006979 0.752143 0.759122 Ba\n0.993021 0.247857 0.240878 Ba\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 -0.000000 Nb\n0.427266 0.271950 0.699216 O\n0.572734 0.728050 0.300784 O\n0.040255 0.307289 0.813479 O\n0.493810 0.226775 0.186521 O\n0.959745 0.692711 0.186521 O\n0.506190 0.773225 0.813479 O\n",
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"formula_full": "Ba2 La1 Nb1 O6",
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{
"id": "jvasp-88679",
"created_at": "2022-09-04T14:35:59.218080Z",
"updated_at": "2022-09-04T14:35:59.218112Z",
"structure_string": "Au4 Cl8\n1.0\n6.443764 0.130723 2.071744\n0.581389 6.674062 0.320643\n0.035978 0.118373 7.107896\nAu Cl\n4 8\ndirect\n0.735962 0.516637 0.468667 Au\n0.264038 0.483361 0.531332 Au\n0.638002 0.234164 0.088519 Au\n0.361998 0.765835 0.911480 Au\n0.851619 0.219356 0.298989 Cl\n0.148381 0.780643 0.701010 Cl\n0.343142 0.181190 0.371985 Cl\n0.656858 0.818808 0.628014 Cl\n0.427020 0.258417 0.885503 Cl\n0.572980 0.741582 0.114496 Cl\n0.925031 0.287692 0.817321 Cl\n0.074968 0.712307 0.182679 Cl\n",
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"volume": 304.54458558935033,
"volume_molar": 15.283419684291127,
"formula_full": "Au4 Cl8",
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{
"id": "jvasp-88674",
"created_at": "2022-09-04T14:35:52.621422Z",
"updated_at": "2022-09-04T14:35:52.621449Z",
"structure_string": "Ag4 Sb4 O12\n1.0\n6.362332 0.000000 3.673295\n2.120777 5.998465 3.673295\n0.000000 -0.000000 7.346589\nAg Sb O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 -0.000000 -0.000000 Ag\n0.000000 0.500000 -0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 -0.000001 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.825914 0.424085 0.825914 O\n0.825915 0.825914 0.424085 O\n0.424086 0.424085 0.825914 O\n0.424086 0.825914 0.424085 O\n0.174086 0.575914 0.174085 O\n0.575914 0.575914 0.174085 O\n0.575914 0.174086 0.174085 O\n0.174086 0.174086 0.575914 O\n0.174086 0.575914 0.575914 O\n0.825914 0.424085 0.424085 O\n0.575914 0.174086 0.575914 O\n0.424086 0.825914 0.825914 O\n",
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"volume": 280.3768816055197,
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"formula_full": "Ag4 Sb4 O12",
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},
{
"id": "jvasp-88673",
"created_at": "2022-09-04T14:35:48.689202Z",
"updated_at": "2022-09-04T14:35:48.689218Z",
"structure_string": "Fe8 P4 O16 F4\n1.0\n6.108023 0.000000 2.251324\n2.569174 6.386762 2.441065\n-0.008245 0.004985 9.433811\nFe P O F\n8 4 16 4\ndirect\n0.844437 0.387231 0.988016 Fe\n0.155563 0.612769 0.011982 Fe\n0.280313 0.887232 0.488017 Fe\n0.762752 0.543420 0.639565 Fe\n0.554260 0.043422 0.139565 Fe\n0.237248 0.456580 0.360434 Fe\n0.445741 0.956578 0.860433 Fe\n0.719686 0.112767 0.511982 Fe\n0.270382 0.461352 0.692742 P\n0.924476 0.038647 0.807258 P\n0.729619 0.538648 0.307257 P\n0.075525 0.961352 0.192743 P\n0.890722 0.463887 0.420489 O\n0.433401 0.228055 0.698278 O\n0.109279 0.536112 0.579511 O\n0.566598 0.771944 0.301722 O\n0.859735 0.271944 0.801722 O\n0.140265 0.728056 0.198277 O\n0.847035 0.100910 0.133039 O\n0.580986 0.399090 0.366960 O\n0.152965 0.899089 0.866959 O\n0.419014 0.600910 0.633039 O\n0.035391 0.988997 0.357042 O\n0.275096 0.036113 0.079511 O\n0.964610 0.011001 0.642958 O\n0.118572 0.488998 0.857042 O\n0.724904 0.963885 0.920487 O\n0.881429 0.511000 0.142958 O\n0.374853 0.137968 0.394493 F\n0.407315 0.362032 0.105506 F\n0.625146 0.862031 0.605506 F\n0.592686 0.637966 0.894494 F\n",
"nsites": 32,
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"elements": [
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],
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"formula_full": "Fe8 P4 O16 F4",
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"spacegroup": 15
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{
"id": "jvasp-88671",
"created_at": "2022-09-04T14:35:42.382533Z",
"updated_at": "2022-09-04T14:35:42.382561Z",
"structure_string": "Sb1 S24 I3\n1.0\n12.651052 -0.040629 -7.010257\n-11.892353 4.315404 -7.010257\n-0.007211 -0.040629 14.463498\nSb S I\n1 24 3\ndirect\n0.348071 0.348071 0.348071 Sb\n0.443014 0.168783 0.443014 S\n0.761061 0.625495 0.373802 S\n0.625495 0.373802 0.761061 S\n0.373802 0.761061 0.625495 S\n0.373802 0.625495 0.761061 S\n0.625495 0.761061 0.373802 S\n0.761061 0.373802 0.625495 S\n0.616645 0.424839 0.081307 S\n0.424839 0.081308 0.616646 S\n0.081307 0.616645 0.424839 S\n0.081308 0.424839 0.616645 S\n0.424839 0.616645 0.081307 S\n0.616646 0.081308 0.424839 S\n0.867909 0.734526 0.248765 S\n0.734526 0.248766 0.867909 S\n0.248766 0.867909 0.734526 S\n0.248766 0.734526 0.867909 S\n0.734526 0.867909 0.248765 S\n0.867909 0.248766 0.734526 S\n-0.016494 0.585844 0.585844 S\n0.585844 0.585844 -0.016495 S\n0.585845 -0.016494 0.585845 S\n0.443014 0.443014 0.168783 S\n0.168783 0.443014 0.443014 S\n0.118173 0.951064 0.951064 I\n0.951064 0.951064 0.118173 I\n0.951065 0.118173 0.951065 I\n",
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"density_atomic": 0.036109139091953714,
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"formula_full": "Sb1 S24 I3",
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"spacegroup": 160
},
{
"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",
"nsites": 24,
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"formula_full": "Tb2 Cu2 W4 O16",
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},
{
"id": "jvasp-88664",
"created_at": "2022-09-04T14:36:15.319121Z",
"updated_at": "2022-09-04T14:36:15.319149Z",
"structure_string": "Nb4 Te16 Ir4\n1.0\n3.832548 0.000000 0.000000\n0.000000 12.700814 0.000000\n0.000000 0.000000 13.378086\nNb Te Ir\n4 16 4\ndirect\n0.000000 0.054592 0.004691 Nb\n0.500000 0.945407 0.504691 Nb\n0.000000 0.270424 0.491665 Nb\n0.500000 0.729575 0.991666 Nb\n0.500000 0.150511 0.607893 Te\n0.000000 0.849489 0.107893 Te\n0.500000 0.323580 0.348366 Te\n0.000000 0.676420 0.848366 Te\n0.500000 0.435641 0.895450 Te\n0.000000 0.564359 0.395449 Te\n0.500000 0.585922 0.137895 Te\n0.000000 0.414078 0.637895 Te\n0.500000 0.654296 0.596205 Te\n0.500000 0.806248 0.354532 Te\n0.000000 0.892228 0.647867 Te\n0.000000 0.193752 0.854532 Te\n0.500000 0.934263 0.891206 Te\n0.000000 0.065736 0.391206 Te\n0.000000 0.345704 0.096205 Te\n0.500000 0.107772 0.147867 Te\n0.500000 0.246659 0.992489 Ir\n0.000000 0.753340 0.492489 Ir\n0.500000 0.465415 0.499945 Ir\n0.000000 0.534585 0.999945 Ir\n",
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"elements": [
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],
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"density": 8.114259533554598,
"density_atomic": 0.03685514290563617,
"volume": 651.1981261733144,
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"formula_full": "Nb4 Te16 Ir4",
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{
"id": "jvasp-88661",
"created_at": "2022-09-04T14:36:07.803319Z",
"updated_at": "2022-09-04T14:36:07.803344Z",
"structure_string": "Te2 Se2 O8\n1.0\n4.110159 0.006730 -1.247249\n-1.006430 6.005320 -3.070802\n0.058917 -0.012891 7.483549\nTe Se O\n2 2 8\ndirect\n0.142976 0.886949 0.775245 Te\n0.867828 0.111847 0.224933 Te\n0.605880 0.623976 0.239744 Se\n0.866216 0.384338 0.760435 Se\n0.793498 0.943377 0.901488 O\n0.155338 0.215512 0.792948 O\n0.657489 0.746816 0.504643 O\n0.862476 0.422598 0.207069 O\n0.392099 0.042040 0.098688 O\n0.889191 0.805374 0.228387 O\n0.652941 0.242518 0.495526 O\n0.161076 0.577156 0.771996 O\n",
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"volume": 185.02697451575114,
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"spacegroup": 9
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{
"id": "jvasp-88654",
"created_at": "2022-09-04T14:36:02.660133Z",
"updated_at": "2022-09-04T14:36:02.660156Z",
"structure_string": "Tl8 Hg2 Br12\n1.0\n8.825389 0.000000 0.000000\n-0.000000 8.929299 0.000000\n0.000000 0.000000 8.929299\nTl Hg Br\n8 2 12\ndirect\n0.750000 0.148059 0.351941 Tl\n0.250000 0.148059 0.351941 Tl\n0.250000 0.648059 0.148059 Tl\n0.250000 0.351941 0.851941 Tl\n0.250000 0.851941 0.648059 Tl\n0.750000 0.851941 0.648059 Tl\n0.750000 0.351941 0.851941 Tl\n0.750000 0.648059 0.148059 Tl\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.207586 0.500000 0.500000 Br\n0.500000 0.358675 0.177943 Br\n0.792414 0.500000 0.500000 Br\n0.000000 0.322058 0.141325 Br\n0.000000 0.858675 0.322058 Br\n0.000000 0.141325 0.677943 Br\n0.000000 0.677943 0.858675 Br\n0.500000 0.822058 0.358675 Br\n0.500000 0.177943 0.641325 Br\n0.500000 0.641325 0.822058 Br\n0.707586 0.000000 0.000000 Br\n0.292414 0.000000 0.000000 Br\n",
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"volume_molar": 19.261797374297824,
"formula_full": "Tl8 Hg2 Br12",
"formula_reduced": "Tl4HgBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 128
},
{
"id": "jvasp-88651",
"created_at": "2022-09-04T14:35:51.861040Z",
"updated_at": "2022-09-04T14:35:51.861050Z",
"structure_string": "Bi8 Te4 O20\n1.0\n5.578190 0.000000 0.000000\n-2.789095 8.303524 0.000000\n0.000000 0.000000 11.553980\nBi Te O\n8 4 20\ndirect\n0.437090 0.830402 0.610558 Bi\n0.937090 0.830402 0.389442 Bi\n0.106687 0.169598 0.610558 Bi\n0.258243 0.500000 0.873729 Bi\n0.758243 0.500000 0.126271 Bi\n0.749772 0.500000 0.615479 Bi\n0.249772 0.500000 0.384521 Bi\n0.606687 0.169598 0.389442 Bi\n0.951179 0.838479 0.870867 Te\n0.112701 0.161521 0.129133 Te\n0.451179 0.838479 0.129133 Te\n0.612701 0.161521 0.870867 Te\n0.938815 0.297535 0.063302 O\n0.641279 0.702464 0.936698 O\n0.236892 0.000000 0.500000 O\n0.736892 0.000000 0.500000 O\n0.876308 0.315328 0.788582 O\n0.897131 0.081631 0.256632 O\n0.815498 0.918368 0.743368 O\n0.141279 0.702464 0.063302 O\n0.438815 0.297535 0.936698 O\n0.388500 0.500000 0.704137 O\n0.888500 0.500000 0.295863 O\n0.630924 0.675829 0.511531 O\n0.955095 0.324171 0.488469 O\n0.130924 0.675829 0.488469 O\n0.455095 0.324171 0.511531 O\n0.060980 0.684672 0.788582 O\n0.376308 0.315328 0.211418 O\n0.560980 0.684672 0.211418 O\n0.315498 0.918368 0.256632 O\n0.397131 0.081631 0.743368 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-O-Te",
"density": 7.764065184624278,
"density_atomic": 0.05979469002260801,
"volume": 535.1645771204934,
"volume_molar": 10.071363791204647,
"formula_full": "Bi8 Te4 O20",
"formula_reduced": "Bi2TeO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.9834167333333332,
"spacegroup": 39
}
]
}