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{
"id": "jvasp-36508",
"created_at": "2022-09-04T14:37:31.638201Z",
"updated_at": "2022-09-04T14:37:31.638227Z",
"structure_string": "Cd8 S2 F12\n1.0\n5.566766 -0.000437 -0.000475\n-0.000849 7.948966 0.000121\n-0.000813 0.000013 7.949052\nCd S F\n8 2 12\ndirect\n0.516206 0.250020 0.485989 Cd\n0.516212 0.250056 0.013991 Cd\n0.016200 0.485990 0.250024 Cd\n0.016201 0.013987 0.250024 Cd\n0.483797 0.749944 0.514008 Cd\n0.483777 0.749945 0.986007 Cd\n0.983803 0.514009 0.749930 Cd\n0.983790 0.986012 0.749966 Cd\n0.250001 0.750015 0.249986 S\n0.749990 0.249982 0.750006 S\n0.278416 0.250089 0.249945 F\n0.778415 0.249933 0.250081 F\n0.749896 0.535953 0.036168 F\n0.750078 0.536072 0.463974 F\n0.749978 0.963916 0.036084 F\n0.250050 0.464019 0.963825 F\n0.249934 0.036139 0.535980 F\n0.249968 0.036108 0.963930 F\n0.250084 0.463974 0.536064 F\n0.221577 0.750075 0.749932 F\n0.750062 0.963839 0.464006 F\n0.721576 0.749920 0.750068 F\n",
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{
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"structure_string": "Tl3 Ir1 N6 O12\n1.0\n6.857030 -0.000000 3.958908\n2.285677 6.464870 3.958908\n-0.000000 -0.000000 7.917817\nTl Ir N O\n3 1 6 12\ndirect\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Ir\n0.821224 0.821224 0.178777 N\n0.178777 0.821224 0.178776 N\n0.178776 0.178776 0.821224 N\n0.821224 0.178776 0.821224 N\n0.178777 0.821224 0.821224 N\n0.821224 0.178776 0.178777 N\n0.418371 0.000000 0.581629 O\n0.000000 0.418371 0.581629 O\n0.000000 0.000000 0.581629 O\n0.000000 0.581629 0.000000 O\n0.000000 0.581629 0.418371 O\n0.418371 0.000000 0.000000 O\n0.000000 0.418371 0.000000 O\n0.581629 0.000000 0.418372 O\n0.581629 0.418371 0.000000 O\n0.418371 0.581629 0.000000 O\n0.581629 0.000000 0.000000 O\n0.000000 0.000000 0.418371 O\n",
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"formula_full": "Tl3 Ir1 N6 O12",
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{
"id": "jvasp-25603",
"created_at": "2022-09-04T14:37:39.775636Z",
"updated_at": "2022-09-04T14:37:39.775665Z",
"structure_string": "Ba2 Cu2 Te4 O14\n1.0\n5.557823 0.000000 0.000000\n0.000000 6.608996 -3.090345\n0.000000 0.006773 8.626642\nBa Cu Te O\n2 2 4 14\ndirect\n0.250000 0.216614 0.416675 Ba\n0.750000 0.799938 0.583325 Ba\n0.250000 0.633584 0.269270 Cu\n0.750000 0.364314 0.730730 Cu\n0.750000 0.326139 0.155965 Te\n0.750000 0.822430 0.141866 Te\n0.250000 0.680564 0.858135 Te\n0.250000 0.170175 0.844035 Te\n0.497831 0.162566 0.683583 O\n0.993149 0.548274 0.707460 O\n0.506850 0.548274 0.707460 O\n0.750000 0.141764 0.271491 O\n0.006851 0.840815 0.292541 O\n0.493149 0.840815 0.292541 O\n0.502168 0.478984 0.316418 O\n0.500000 0.135049 0.000000 O\n0.750000 0.498718 0.035208 O\n0.250000 0.870273 0.728509 O\n0.997831 0.478984 0.316418 O\n0.250000 0.463512 0.964793 O\n0.002168 0.162566 0.683583 O\n0.000000 0.135049 0.000000 O\n",
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"formula_full": "Ba2 Cu2 Te4 O14",
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{
"id": "jvasp-57845",
"created_at": "2022-09-04T14:37:18.803595Z",
"updated_at": "2022-09-04T14:37:18.803622Z",
"structure_string": "Na4 Zn2 Si4 O12\n1.0\n5.712424 -0.051724 -0.165853\n-2.331699 5.215136 -0.165853\n0.064938 0.099180 9.980392\nNa Zn Si O\n4 2 4 12\ndirect\n0.387335 0.741593 0.105401 Na\n0.258408 0.612666 0.394599 Na\n0.612665 0.258408 0.894599 Na\n0.741592 0.387336 0.605401 Na\n0.728909 0.271092 0.250000 Zn\n0.271091 0.728910 0.750000 Zn\n0.167278 0.138941 0.137983 Si\n0.832722 0.861061 0.862017 Si\n0.138941 0.167278 0.637983 Si\n0.861059 0.832723 0.362017 Si\n0.091352 0.367536 0.192323 O\n0.908648 0.632465 0.807677 O\n0.000000 -0.000000 0.500000 O\n0.367536 0.091353 0.692323 O\n0.470844 0.229229 0.107647 O\n0.091966 0.908035 0.250000 O\n0.229229 0.470844 0.607647 O\n0.632464 0.908649 0.307678 O\n0.770771 0.529157 0.392353 O\n0.908034 0.091967 0.750000 O\n0.529156 0.770772 0.892353 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:30.166452Z",
"updated_at": "2022-09-04T14:37:30.166472Z",
"structure_string": "Nb4 Re2 O16\n1.0\n5.180123 0.003577 -0.009612\n-0.012678 5.618248 -1.722813\n0.024511 0.024959 10.032286\nNb Re O\n4 2 16\ndirect\n0.758470 0.325289 0.278431 Nb\n0.742517 0.047037 0.719768 Nb\n0.242330 0.675741 0.719946 Nb\n0.258283 0.953991 0.278608 Nb\n0.750764 0.659575 0.999804 Re\n0.250036 0.341454 0.998573 Re\n0.880599 0.594024 0.381994 O\n0.619990 0.212336 0.616084 O\n0.120195 0.407007 0.616385 O\n0.380803 0.788688 0.382291 O\n0.075016 0.924700 0.656266 O\n0.425680 0.266542 0.341830 O\n0.079283 0.672236 0.104415 O\n0.581050 0.433091 0.103330 O\n0.921515 0.328793 0.893961 O\n0.925786 0.076330 0.342110 O\n0.590396 0.902835 0.123808 O\n0.909593 0.777926 0.874720 O\n0.410405 0.098194 0.874568 O\n0.091209 0.223105 0.123657 O\n0.419750 0.567938 0.895047 O\n0.575123 0.734484 0.656549 O\n",
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"elements": [
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{
"id": "jvasp-21868",
"created_at": "2022-09-04T14:37:28.956851Z",
"updated_at": "2022-09-04T14:37:28.956868Z",
"structure_string": "Mg2 Si14 Ir6\n1.0\n6.694979 -0.004808 4.420448\n2.375932 6.259211 4.420448\n-0.006972 -0.004808 8.022659\nMg Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.650352 0.434372 0.826685 Si\n0.434372 0.826684 0.650352 Si\n0.934373 0.150352 0.326685 Si\n0.150352 0.326684 0.934373 Si\n0.326685 0.934372 0.150352 Si\n0.349648 0.565627 0.173316 Si\n0.173315 0.349648 0.565628 Si\n0.750000 0.749999 0.750001 Si\n0.250000 0.250000 0.250000 Si\n0.826685 0.650351 0.434373 Si\n0.673316 0.065627 0.849648 Si\n0.849648 0.673315 0.065628 Si\n0.065628 0.849648 0.673316 Si\n0.565628 0.173315 0.349648 Si\n0.250000 0.573658 0.926342 Ir\n0.073658 0.750000 0.426342 Ir\n0.750000 0.426341 0.073659 Ir\n0.426342 0.073658 0.750000 Ir\n0.926342 0.250000 0.573659 Ir\n0.573658 0.926341 0.250001 Ir\n",
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},
{
"id": "jvasp-22969",
"created_at": "2022-09-04T14:37:31.831643Z",
"updated_at": "2022-09-04T14:37:31.831659Z",
"structure_string": "Nd6 Ru2 O14\n1.0\n6.627213 -0.022074 -0.000000\n-2.481628 6.145076 0.000000\n0.000000 0.000000 7.546433\nNd Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Nd\n0.533769 0.090953 0.250000 Nd\n0.466231 0.909048 0.750000 Nd\n0.090952 0.533769 0.250000 Nd\n0.909047 0.466232 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500001 0.000000 Ru\n0.500000 0.500001 0.500000 Ru\n0.438666 0.187386 0.539888 O\n0.561334 0.812615 0.039888 O\n0.812614 0.561335 0.039888 O\n0.571311 0.571312 0.750000 O\n0.438666 0.187386 0.960112 O\n0.812614 0.561335 0.460112 O\n0.187386 0.438667 0.960112 O\n0.161078 0.899478 0.250000 O\n0.838922 0.100524 0.750000 O\n0.899477 0.161079 0.250000 O\n0.100523 0.838923 0.750000 O\n0.428689 0.428690 0.250000 O\n0.561334 0.812615 0.460112 O\n0.187386 0.438667 0.539888 O\n",
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{
"id": "jvasp-36509",
"created_at": "2022-09-04T14:37:31.729169Z",
"updated_at": "2022-09-04T14:37:31.729195Z",
"structure_string": "Cd10 S8 Cl4\n1.0\n6.631685 -0.000180 -0.000039\n-3.315465 -9.523384 0.127907\n-3.315603 1.052777 -9.466112\nCd S Cl\n10 8 4\ndirect\n0.000207 0.750061 0.249945 Cd\n0.999793 0.249938 0.750055 Cd\n0.304715 0.055088 0.554504 Cd\n0.695178 0.445185 0.945237 Cd\n0.695285 0.944911 0.445496 Cd\n0.304822 0.554814 0.054762 Cd\n0.404564 0.601187 0.601266 Cd\n0.595436 0.398812 0.398734 Cd\n0.202366 0.898697 0.898630 Cd\n0.797634 0.101303 0.101370 Cd\n0.049428 0.694765 0.017460 S\n0.950303 0.982355 0.305242 S\n0.336998 0.805243 0.482578 S\n0.662951 0.517634 0.194759 S\n0.337049 0.482365 0.805240 S\n0.049697 0.017644 0.694758 S\n0.663002 0.194756 0.517422 S\n0.950572 0.305234 0.982540 S\n0.806924 0.608771 0.608592 Cl\n0.589930 0.891284 0.891514 Cl\n0.410069 0.108715 0.108486 Cl\n0.193076 0.391228 0.391408 Cl\n",
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"created_at": "2022-09-04T14:37:29.495308Z",
"updated_at": "2022-09-04T14:37:29.495331Z",
"structure_string": "Hg4 W4 O14\n1.0\n0.000000 6.196059 -0.052871\n3.884575 0.000000 0.000000\n0.000000 -3.735558 -14.092529\nHg W O\n4 4 14\ndirect\n0.649753 0.659900 0.562409 Hg\n0.649753 0.340102 0.062409 Hg\n0.350247 0.659900 0.937591 Hg\n0.350247 0.340102 0.437591 Hg\n0.190627 0.992076 0.185581 W\n0.809373 0.992076 0.314419 W\n0.190627 0.007926 0.685581 W\n0.809373 0.007926 0.814419 W\n0.500000 0.960611 0.750000 O\n0.131525 0.033355 0.331328 O\n0.205010 0.969490 0.567593 O\n0.868475 0.033355 0.168672 O\n0.191345 0.474261 0.699060 O\n0.808655 0.525740 0.300940 O\n0.500000 0.039391 0.250000 O\n0.794990 0.030511 0.432407 O\n0.868475 0.966646 0.668672 O\n0.191345 0.525740 0.199060 O\n0.808654 0.474261 0.800940 O\n0.205010 0.030511 0.067593 O\n0.131525 0.966646 0.831328 O\n0.794989 0.969490 0.932407 O\n",
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{
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"created_at": "2022-09-04T14:37:31.950681Z",
"updated_at": "2022-09-04T14:37:31.950704Z",
"structure_string": "V12 Ga10\n1.0\n4.233439 -7.332531 -0.000000\n4.233439 7.332531 0.000000\n-0.000000 0.000000 5.109173\nV Ga\n12 10\ndirect\n0.156428 0.843572 0.250000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.687145 0.843572 0.250000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.312856 0.156428 0.750000 V\n0.156428 0.312856 0.250000 V\n0.000000 0.500000 0.000000 V\n0.843572 0.687145 0.750000 V\n0.843572 0.156428 0.750000 V\n0.666667 0.333333 0.750000 Ga\n0.000000 0.000000 0.000000 Ga\n0.797481 0.594961 0.250000 Ga\n0.594961 0.797481 0.750000 Ga\n0.202519 0.797481 0.750000 Ga\n0.405039 0.202519 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.797481 0.202519 0.250000 Ga\n0.202519 0.405039 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n",
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"elements": [
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"volume": 317.1960848612414,
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{
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"created_at": "2022-09-04T14:37:31.839364Z",
"updated_at": "2022-09-04T14:37:31.839376Z",
"structure_string": "Al4 Cr4 O14\n1.0\n5.750316 -0.000000 3.319947\n1.916772 5.421450 3.319947\n-0.000000 -0.000000 6.639893\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.655971 0.094029 0.094030 O\n0.094029 0.094029 0.655970 O\n0.655971 0.655971 0.094030 O\n0.905971 0.344029 0.344030 O\n0.344029 0.905970 0.344030 O\n0.344030 0.344029 0.905970 O\n0.344029 0.905970 0.905971 O\n0.905971 0.344029 0.905971 O\n0.094029 0.655971 0.655971 O\n0.655971 0.094029 0.655970 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n0.905971 0.905970 0.344030 O\n0.094029 0.655971 0.094030 O\n",
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{
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"created_at": "2022-09-04T14:37:28.995248Z",
"updated_at": "2022-09-04T14:37:28.995268Z",
"structure_string": "Na12 Fe2 S8\n1.0\n4.444926 -7.698838 -0.000000\n4.444926 7.698838 -0.000000\n0.000000 -0.000000 6.880160\nNa Fe S\n12 2 8\ndirect\n0.146139 0.853862 0.460028 Na\n0.469221 0.530780 0.131563 Na\n0.938443 0.469221 0.631563 Na\n0.061558 0.530780 0.131563 Na\n0.469221 0.938443 0.131563 Na\n0.530780 0.469221 0.631563 Na\n0.530780 0.061558 0.631563 Na\n0.146139 0.292277 0.460028 Na\n0.707724 0.853862 0.460028 Na\n0.292277 0.146139 0.960028 Na\n0.853862 0.707724 0.960028 Na\n0.853862 0.146139 0.960028 Na\n0.666667 0.333333 0.247337 Fe\n0.333333 0.666667 0.747337 Fe\n0.376857 0.188429 0.355058 S\n0.811572 0.188429 0.355058 S\n0.188429 0.376857 0.855058 S\n0.333333 0.666667 0.405817 S\n0.666667 0.333333 0.905817 S\n0.188429 0.811572 0.855058 S\n0.811572 0.623144 0.355058 S\n0.623144 0.811572 0.855058 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Fe",
"S"
],
"chemical_system": "Fe-Na-S",
"density": 2.2713054188482236,
"density_atomic": 0.04672017176558545,
"volume": 470.8886797416576,
"volume_molar": 12.88980868952192,
"formula_full": "Na12 Fe2 S8",
"formula_reduced": "Na6FeS4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.6497745000000001,
"spacegroup": 186
}
]
}