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{
"id": "jvasp-44768",
"created_at": "2022-09-04T14:38:10.877099Z",
"updated_at": "2022-09-04T14:38:10.877115Z",
"structure_string": "Na12 Ni4 O8\n1.0\n0.000000 5.719251 -0.068504\n8.722446 0.000000 0.000000\n0.000000 -2.909499 -7.273126\nNa Ni O\n12 4 8\ndirect\n0.266495 0.284131 0.189969 Na\n0.236477 0.966891 0.372914 Na\n0.255014 0.536989 0.498100 Na\n0.266495 0.215870 0.689969 Na\n0.236477 0.533110 0.872914 Na\n0.255014 0.963012 -0.001901 Na\n0.733505 0.715870 0.810031 Na\n0.763522 0.466891 0.127086 Na\n0.733505 0.784131 0.310031 Na\n0.744986 0.463012 0.501900 Na\n0.763522 0.033110 0.627086 Na\n0.744986 0.036989 0.001900 Na\n0.200607 0.822596 0.670372 Ni\n0.799393 0.322596 0.829629 Ni\n0.200607 0.677405 0.170371 Ni\n0.799393 0.177404 0.329628 Ni\n0.445818 0.960118 0.724393 O\n0.445818 0.539883 0.224392 O\n0.554182 0.039883 0.275607 O\n0.034441 0.179710 0.888652 O\n0.965559 0.679710 0.611348 O\n0.034441 0.320290 0.388652 O\n0.965559 0.820290 0.111348 O\n0.554182 0.460117 0.775608 O\n",
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{
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"structure_string": "Hg2 Bi4 S8\n1.0\n4.030797 -0.000732 0.663312\n1.979477 7.195632 0.541700\n0.000234 -0.090638 12.565539\nHg Bi S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.349022 0.442142 0.859490 Bi\n0.779113 0.075532 0.366155 Bi\n0.650978 0.557858 0.140509 Bi\n0.220888 0.924468 0.633845 Bi\n-0.001871 0.834352 0.170034 S\n0.691206 0.681076 0.936681 S\n0.156305 0.361209 0.326350 S\n0.308795 0.318924 0.063319 S\n0.001871 0.165647 0.829966 S\n0.374681 0.825608 0.424493 S\n0.843695 0.638791 0.673650 S\n0.625320 0.174392 0.575507 S\n",
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{
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"updated_at": "2022-09-04T14:36:46.193658Z",
"structure_string": "Bi4 Se4 Br4\n1.0\n4.149688 -0.000000 0.000000\n-0.000000 8.295876 0.000000\n0.000000 0.000000 10.589071\nBi Se Br\n4 4 4\ndirect\n0.250000 0.866637 0.133380 Bi\n0.250000 0.366637 0.366620 Bi\n0.750000 0.633364 0.633380 Bi\n0.750000 0.133363 0.866620 Bi\n0.750000 0.316556 0.549251 Se\n0.250000 0.183444 0.049251 Se\n0.250000 0.683444 0.450749 Se\n0.750000 0.816556 0.950749 Se\n0.750000 0.020281 0.313280 Br\n0.750000 0.520281 0.186720 Br\n0.250000 0.979720 0.686720 Br\n0.250000 0.479720 0.813280 Br\n",
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{
"id": "jvasp-11175",
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"updated_at": "2022-09-04T14:37:09.853309Z",
"structure_string": "Sr6 P8\n1.0\n5.543306 -0.000000 1.863191\n2.771654 7.170097 0.931596\n0.001963 -0.000000 9.171884\nSr P\n6 8\ndirect\n0.582065 0.996610 0.336158 Sr\n0.914833 0.003390 0.663842 Sr\n0.328674 0.503391 0.836158 Sr\n0.668223 0.496610 0.163842 Sr\n0.005493 0.500000 0.500000 Sr\n0.255494 0.000000 -0.000000 Sr\n0.422253 0.664282 0.498209 P\n0.584744 0.335719 0.501791 P\n0.836535 0.835719 0.998208 P\n0.670463 0.164282 0.001791 P\n0.338523 0.180821 0.655941 P\n0.175286 0.819179 0.344059 P\n0.744465 0.680821 0.844058 P\n0.269346 0.319179 0.155942 P\n",
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{
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"updated_at": "2022-09-04T14:36:00.840653Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.980661 0.000000 0.000000\n0.000000 5.556552 0.000000\n0.000000 0.000000 7.303956\nH Cl O\n12 4 20\ndirect\n0.724745 0.963805 0.373232 H\n0.224745 0.963805 0.126768 H\n0.275254 0.463805 0.626768 H\n0.775254 0.463805 0.873233 H\n0.273586 0.692751 0.206526 H\n0.141081 0.718156 0.046547 H\n0.773586 0.692751 0.293474 H\n0.641081 0.718156 0.453454 H\n0.726414 0.192751 0.793474 H\n0.858919 0.218156 0.953454 H\n0.226414 0.192751 0.706527 H\n0.358919 0.218156 0.546547 H\n0.576984 0.783913 0.796191 Cl\n0.076984 0.783913 0.703810 Cl\n0.923016 0.283913 0.296190 Cl\n0.423016 0.283913 0.203810 Cl\n0.075441 0.608556 0.854855 O\n0.688578 0.795842 0.342006 O\n0.188578 0.795842 0.157994 O\n0.424559 0.108556 0.354855 O\n0.903324 0.524276 0.215824 O\n0.575441 0.608556 0.645146 O\n0.096676 0.024276 0.784176 O\n0.596676 0.024276 0.715824 O\n0.403324 0.524276 0.284176 O\n0.294855 0.232540 0.085417 O\n0.440703 0.771090 0.896875 O\n0.940703 0.771090 0.603126 O\n0.559297 0.271090 0.103126 O\n0.059297 0.271090 0.396874 O\n0.705145 0.732539 0.914583 O\n0.205145 0.732539 0.585418 O\n0.811422 0.295842 0.842007 O\n0.794855 0.232540 0.414583 O\n0.924559 0.108556 0.145145 O\n0.311422 0.295842 0.657994 O\n",
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{
"id": "jvasp-119046",
"created_at": "2022-09-04T14:38:49.648227Z",
"updated_at": "2022-09-04T14:38:49.648247Z",
"structure_string": "Na5 Dy4 Si4 O16 F1\n1.0\n8.590107 0.016007 -0.848358\n-7.051808 4.905323 -0.848358\n-0.005003 -0.016007 8.631896\nNa Dy Si O F\n5 4 4 16 1\ndirect\n0.594783 0.900912 0.515481 Na\n0.385432 0.079302 0.484519 Na\n0.099087 0.614568 0.693870 Na\n0.920699 0.405217 0.306130 Na\n0.500000 0.500000 -0.000000 Na\n0.157647 0.860208 0.066605 Dy\n0.793604 0.091043 0.933395 Dy\n0.139792 0.206396 0.297440 Dy\n0.908957 0.842352 0.702560 Dy\n0.735863 0.592388 0.350558 Si\n0.241830 0.385304 0.649442 Si\n0.407611 0.758170 0.143475 Si\n0.614696 0.264136 0.856525 Si\n0.793047 0.552178 0.825544 O\n0.228076 0.194766 0.559885 O\n0.805234 0.365119 0.033310 O\n0.331808 0.771923 0.966690 O\n0.447821 0.273366 0.240868 O\n0.032498 0.206952 0.759132 O\n0.726633 0.967502 0.174455 O\n0.590086 0.092905 0.721237 O\n0.547529 0.683330 0.767577 O\n0.316670 0.084246 0.864199 O\n0.220047 0.452471 0.135801 O\n0.907096 0.628331 0.497181 O\n0.131150 0.409913 0.502819 O\n0.634881 0.668191 0.440115 O\n0.371668 0.868849 0.278763 O\n0.915754 0.779952 0.232423 O\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-55967",
"created_at": "2022-09-04T14:38:08.535828Z",
"updated_at": "2022-09-04T14:38:08.535863Z",
"structure_string": "Pb7 Cl2 F12\n1.0\n5.144743 -8.910955 -0.000000\n5.144743 8.910955 0.000000\n0.000000 0.000000 3.974747\nPb Cl F\n7 2 12\ndirect\n0.109984 0.413515 0.500000 Pb\n0.586485 0.696469 0.500000 Pb\n0.303531 0.890015 0.500000 Pb\n0.712807 0.113954 0.000000 Pb\n0.401147 0.287193 0.000000 Pb\n0.886045 0.598852 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Cl\n0.666667 0.333333 0.500000 Cl\n0.277336 0.114393 0.500000 F\n0.960175 0.388428 0.000000 F\n0.083038 0.871900 0.000000 F\n0.428252 0.039825 0.000000 F\n0.568665 0.947570 0.500000 F\n0.378906 0.431335 0.500000 F\n0.052429 0.621094 0.500000 F\n0.788862 0.916961 0.000000 F\n0.611572 0.571747 0.000000 F\n0.128099 0.211137 0.000000 F\n0.885606 0.162943 0.500000 F\n0.837056 0.722663 0.500000 F\n",
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{
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"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n6.943457 -0.000000 4.008807\n2.314486 6.546354 4.008807\n-0.000000 -0.000000 8.017614\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.753194 0.246807 0.246807 Br\n0.246807 0.246807 0.753193 Br\n0.246808 0.753193 0.753193 Br\n0.246808 0.753193 0.246807 Br\n0.753194 0.246807 0.753193 Br\n0.753194 0.753193 0.246807 Br\n",
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{
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"created_at": "2022-09-04T14:38:29.550434Z",
"updated_at": "2022-09-04T14:38:29.550452Z",
"structure_string": "Pr6 Se8\n1.0\n7.347930 0.000000 -2.597885\n-3.673965 6.363493 -2.597885\n-0.000000 -0.000000 7.793657\nPr Se\n6 8\ndirect\n0.750000 0.875000 0.125001 Pr\n0.625000 0.375000 0.250001 Pr\n0.875000 0.125000 0.750001 Pr\n0.125000 0.750000 0.875001 Pr\n0.375000 0.250000 0.625001 Pr\n0.250000 0.625000 0.375001 Pr\n0.649883 0.649882 0.649884 Se\n0.350117 0.500000 0.000001 Se\n0.500000 0.000000 0.350118 Se\n0.000000 0.350117 0.500000 Se\n0.500000 0.000000 0.850118 Se\n0.000000 0.850117 0.500001 Se\n0.149883 0.149883 0.149883 Se\n0.850117 0.500000 0.000001 Se\n",
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"structure_string": "Mg6 Si7 Ni16\n1.0\n6.942896 -0.000000 4.008483\n2.314299 6.545827 4.008483\n-0.000000 -0.000000 8.016967\nMg Si Ni\n6 7 16\ndirect\n0.204861 0.795139 0.204861 Mg\n0.795139 0.204861 0.204861 Mg\n0.795139 0.795139 0.204860 Mg\n0.204861 0.795139 0.795138 Mg\n0.204861 0.204861 0.795139 Mg\n0.795139 0.204861 0.795138 Mg\n0.500000 0.500000 -0.000001 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 -0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.832796 0.832796 0.501613 Ni\n0.382085 0.853746 0.382085 Ni\n0.832796 0.501614 0.832795 Ni\n0.832796 0.832796 0.832795 Ni\n0.167205 0.167205 0.167204 Ni\n0.382085 0.382085 0.382085 Ni\n0.617915 0.617915 0.146254 Ni\n0.853746 0.382085 0.382085 Ni\n0.617915 0.146255 0.617914 Ni\n0.146255 0.617915 0.617914 Ni\n0.167205 0.498387 0.167204 Ni\n0.617915 0.617915 0.617914 Ni\n0.382085 0.382085 0.853745 Ni\n0.498387 0.167205 0.167204 Ni\n0.501614 0.832796 0.832795 Ni\n0.167205 0.167205 0.498386 Ni\n",
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{
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"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
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{
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"created_at": "2022-09-04T14:37:08.105398Z",
"updated_at": "2022-09-04T14:37:08.105425Z",
"structure_string": "Al6 Sb6 O18\n1.0\n5.672394 0.000000 0.000000\n-2.836197 4.912437 -0.000000\n0.000000 0.000000 13.070217\nAl Sb O\n6 6 18\ndirect\n0.666666 0.333333 0.265575 Al\n0.333333 0.666667 0.765576 Al\n0.666666 0.333333 0.765576 Al\n0.333333 0.666667 0.265575 Al\n0.000000 0.000000 0.729920 Al\n0.000000 0.000000 0.229920 Al\n0.297261 0.000000 0.984114 Sb\n0.297261 0.297262 0.484114 Sb\n-0.000000 0.702739 0.484114 Sb\n0.702738 0.702739 0.984114 Sb\n0.702738 0.000000 0.484114 Sb\n-0.000000 0.297262 0.984114 Sb\n-0.000000 0.473094 0.851717 O\n-0.000000 0.315778 0.195578 O\n-0.000000 0.684223 0.695578 O\n0.315777 0.315778 0.695578 O\n0.315778 0.000000 0.195578 O\n0.526906 0.000000 0.351717 O\n0.526906 0.526907 0.851717 O\n-0.000000 0.526907 0.351717 O\n0.666666 0.333333 0.527727 O\n0.473093 0.000000 0.851717 O\n0.000000 0.000000 0.364249 O\n0.000000 0.000000 0.864249 O\n0.333333 0.666667 0.027727 O\n0.684222 0.684223 0.195578 O\n0.333333 0.666667 0.527727 O\n0.666666 0.333333 0.027727 O\n0.473093 0.473094 0.351717 O\n0.684222 0.000000 0.695578 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.382031769906572,
"density_atomic": 0.08237113949375242,
"volume": 364.20523237116805,
"volume_molar": 7.3109839162256085,
"formula_full": "Al6 Sb6 O18",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.84864788,
"spacegroup": 185
}
]
}