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{
"id": "jvasp-24320",
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"structure_string": "Ba2 Ru7 O18\n1.0\n6.793776 0.004341 -0.007076\n-3.103582 6.463235 -0.000196\n-0.618135 -0.788338 7.507029\nBa Ru O\n2 7 18\ndirect\n0.317766 0.685540 0.623920 Ba\n0.682235 0.314458 0.376079 Ba\n0.825576 0.619230 0.800746 Ru\n0.000000 -0.000000 0.500000 Ru\n0.613752 0.724931 0.115493 Ru\n0.174425 0.380768 0.199253 Ru\n0.800611 0.125306 0.815383 Ru\n0.386249 0.275068 0.884506 Ru\n0.199390 0.874693 0.184616 Ru\n0.081624 0.269715 0.419088 O\n0.508786 0.089276 0.834436 O\n0.084774 0.767045 0.949831 O\n0.904943 0.869272 0.249378 O\n0.093833 0.599776 0.269437 O\n0.724579 0.000128 0.570249 O\n0.095058 0.130727 0.750621 O\n0.677313 0.487700 0.015111 O\n0.491215 0.910723 0.165563 O\n0.714941 0.832341 0.885318 O\n0.906168 0.400223 0.730562 O\n0.275422 0.999870 0.429750 O\n0.474573 0.558114 0.306295 O\n0.322688 0.512298 0.984888 O\n0.285060 0.167657 0.114681 O\n0.918377 0.730284 0.580911 O\n0.915227 0.232954 0.050168 O\n0.525428 0.441885 0.693704 O\n",
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{
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"structure_string": "Pr4 V4 O16\n1.0\n7.258733 0.000000 0.000000\n-0.000000 5.450148 3.908885\n-0.000000 0.043984 8.365353\nPr V O\n4 4 16\ndirect\n0.345714 0.824666 0.775973 Pr\n0.154286 0.824666 0.275973 Pr\n0.654285 0.175334 0.224026 Pr\n0.845714 0.175334 0.724026 Pr\n0.336448 0.316715 0.799389 V\n0.163552 0.316715 0.299389 V\n0.663552 0.683285 0.200610 V\n0.836447 0.683285 0.700610 V\n0.219088 0.617354 0.112519 O\n0.280912 0.617354 0.612519 O\n0.896188 0.651914 0.518074 O\n0.603811 0.651914 0.018074 O\n0.103811 0.348085 0.481925 O\n0.396189 0.348085 0.981925 O\n0.652269 0.884613 0.612411 O\n0.004106 0.822908 0.753372 O\n0.347730 0.115387 0.387589 O\n0.152269 0.115386 0.887589 O\n0.719087 0.382645 0.387481 O\n0.495894 0.822909 0.253372 O\n0.995894 0.177091 0.246628 O\n0.504106 0.177091 0.746628 O\n0.847730 0.884613 0.112411 O\n0.780912 0.382645 0.887481 O\n",
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{
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"created_at": "2022-09-04T14:38:49.886282Z",
"updated_at": "2022-09-04T14:38:49.886317Z",
"structure_string": "V4 P4 O20\n1.0\n6.210670 -0.000000 0.000000\n0.000000 6.995840 0.000000\n-0.000000 -0.000000 7.588346\nV P O\n4 4 20\ndirect\n0.250000 0.740274 0.666165 V\n0.750000 0.240274 0.833836 V\n0.250000 0.759726 0.166165 V\n0.750000 0.259726 0.333836 V\n0.750000 0.627661 0.618036 P\n0.250000 0.127661 0.881964 P\n0.750000 0.872339 0.118036 P\n0.250000 0.372339 0.381964 P\n0.550580 0.742709 0.120170 O\n0.949420 0.742709 0.120170 O\n0.750000 0.338149 0.134088 O\n0.050580 0.242709 0.379830 O\n0.750000 -0.000728 0.287214 O\n0.250000 0.838149 0.365912 O\n0.250000 0.003956 0.049597 O\n0.750000 0.503956 0.450403 O\n0.750000 0.996044 0.950404 O\n0.750000 0.500728 0.787215 O\n0.050580 0.257291 0.879830 O\n0.250000 0.661851 0.865913 O\n0.449420 0.242709 0.379830 O\n0.250000 0.000728 0.712786 O\n0.750000 0.161851 0.634088 O\n0.949420 0.757291 0.620171 O\n0.550580 0.757291 0.620171 O\n0.250000 0.496044 0.549597 O\n0.449420 0.257291 0.879830 O\n0.250000 0.499272 0.212786 O\n",
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{
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"created_at": "2022-09-04T14:36:44.765379Z",
"updated_at": "2022-09-04T14:36:44.765400Z",
"structure_string": "Na4 Cd2 Cl8\n1.0\n3.938222 0.000000 0.000000\n0.000000 7.018854 0.000000\n0.000000 0.000000 11.928281\nNa Cd Cl\n4 2 8\ndirect\n0.500000 0.089765 0.681984 Na\n0.500000 0.910234 0.318016 Na\n0.500000 0.410235 0.181984 Na\n0.500000 0.589765 0.818016 Na\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.750736 0.543535 Cl\n0.500000 0.249264 0.456465 Cl\n0.000000 0.124783 0.205774 Cl\n0.000000 0.875216 0.794226 Cl\n0.000000 0.624783 0.294226 Cl\n0.000000 0.375217 0.705774 Cl\n0.500000 0.250736 0.956464 Cl\n0.500000 0.749263 0.043535 Cl\n",
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{
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"created_at": "2022-09-04T14:36:05.333745Z",
"updated_at": "2022-09-04T14:36:05.333764Z",
"structure_string": "Lu4 Si10 Ir6\n1.0\n5.417308 -0.000000 2.063340\n2.370209 7.510427 1.920259\n0.014101 -0.025067 8.106230\nLu Si Ir\n4 10 6\ndirect\n0.631513 0.096046 0.640929 Lu\n0.368487 0.903954 0.359071 Lu\n0.868487 0.359071 0.903954 Lu\n0.131513 0.640929 0.096046 Lu\n0.750000 -0.000000 -0.000000 Si\n0.024222 0.725778 0.725778 Si\n0.394865 0.448776 0.761494 Si\n0.105135 0.238506 0.551224 Si\n0.605135 0.551224 0.238506 Si\n0.250000 -0.000000 -0.000000 Si\n0.475778 0.274222 0.274222 Si\n0.894865 0.761494 0.448776 Si\n0.975778 0.274222 0.274222 Si\n0.524222 0.725778 0.725778 Si\n0.250000 0.500000 0.500000 Ir\n0.140283 0.976003 0.743431 Ir\n0.359717 0.256569 0.023997 Ir\n0.640283 0.743431 0.976003 Ir\n0.859717 0.023997 0.256569 Ir\n0.750000 0.500000 0.500000 Ir\n",
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{
"id": "jvasp-12929",
"created_at": "2022-09-04T14:37:08.780478Z",
"updated_at": "2022-09-04T14:37:08.780498Z",
"structure_string": "Ag4 Pd2 Cl8\n1.0\n6.454806 0.085929 0.000000\n-1.347899 6.313088 0.000000\n-0.000000 -0.000000 8.068784\nAg Pd Cl\n4 2 8\ndirect\n0.529615 0.029615 0.750000 Ag\n0.970386 0.470385 0.250000 Ag\n0.029615 0.529615 0.750000 Ag\n0.470385 0.970385 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.189132 0.189132 0.783881 Cl\n0.310868 0.310868 0.283882 Cl\n0.689133 0.689133 0.716118 Cl\n0.810868 0.810868 0.216118 Cl\n0.266204 0.733796 0.500000 Cl\n0.233796 0.766204 0.000000 Cl\n0.766204 0.233796 0.000000 Cl\n0.733797 0.266204 0.500000 Cl\n",
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{
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"created_at": "2022-09-04T14:35:44.167435Z",
"updated_at": "2022-09-04T14:35:44.167445Z",
"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.483360 5.483360\n5.483360 -0.000000 5.483360\n5.483360 5.483360 0.000000\nAl Hg Se\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.875000 0.875000 0.375000 Hg\n0.125000 0.125000 0.625000 Hg\n0.735527 0.735527 0.793418 Se\n0.293418 0.735527 0.235527 Se\n0.735527 0.735527 0.235527 Se\n0.735527 0.293418 0.235527 Se\n0.706582 0.264473 0.764473 Se\n0.264473 0.264473 0.206582 Se\n0.264473 0.264473 0.764473 Se\n0.264473 0.706582 0.764473 Se\n",
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{
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"updated_at": "2022-09-04T14:36:11.510733Z",
"structure_string": "Al4 H16 N4 F16\n1.0\n5.076894 0.000000 0.000000\n0.000000 5.076894 0.000000\n0.000000 0.000000 12.793718\nAl H N F\n4 16 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.168195 0.001121 0.703485 H\n0.501121 0.668194 0.203485 H\n0.331805 0.501121 0.703485 H\n0.001121 0.831804 0.796515 H\n0.168195 0.001121 0.296515 H\n0.501121 0.668194 0.796515 H\n0.331805 0.501121 0.296515 H\n0.001121 0.831804 0.203485 H\n0.831804 0.998878 0.296515 H\n0.498879 0.331805 0.796515 H\n0.668194 0.498879 0.296515 H\n0.998878 0.168195 0.203485 H\n0.831804 0.998878 0.703485 H\n0.498879 0.331805 0.203485 H\n0.668194 0.498879 0.703485 H\n0.998878 0.168195 0.796515 H\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.500000 0.500000 0.250000 N\n0.500000 0.500000 0.750000 N\n0.803118 0.803477 0.500000 F\n0.803477 0.196881 0.000000 F\n0.696521 0.696880 0.000000 F\n0.303119 0.696521 0.500000 F\n0.196522 0.803118 0.000000 F\n0.196881 0.196522 0.500000 F\n0.000000 0.500000 0.859475 F\n0.500000 0.000000 0.140525 F\n0.500000 0.000000 0.859475 F\n0.000000 0.500000 0.359475 F\n0.000000 0.500000 0.140525 F\n0.500000 0.000000 0.640525 F\n0.000000 0.500000 0.640525 F\n0.696880 0.303478 0.500000 F\n0.500000 0.000000 0.359475 F\n0.303478 0.303119 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:37:57.685347Z",
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"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.067179 0.102228 0.019513\n2.877247 5.175638 -0.004079\n-0.002767 -0.136867 -10.404070\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.674211 0.332260 0.900560 Li\n-0.009502 0.009419 0.004198 Li\n0.003228 0.012425 0.486506 Li\n0.335539 0.669322 0.391821 Li\n0.816962 0.643177 0.223798 Nb\n0.173281 0.805913 0.710070 Nb\n0.681143 0.830002 0.725010 Nb\n0.817957 0.181512 0.217798 Fe\n0.170428 0.352333 0.707204 Fe\n0.334464 0.160493 0.216582 Fe\n0.639550 0.294654 0.493441 Sb\n0.320183 0.647494 0.018977 Sb\n0.127772 0.311485 0.116504 O\n0.145502 0.831167 0.103001 O\n0.373810 0.693813 0.595249 O\n0.513925 0.509879 0.809322 O\n0.025192 0.519250 0.831846 O\n0.866629 0.701537 0.602335 O\n0.976896 0.491189 0.334999 O\n0.523306 0.032584 0.332978 O\n0.845729 0.152784 0.601427 O\n0.004187 0.994646 0.820166 O\n0.982320 0.003475 0.307463 O\n0.662361 0.340150 0.100083 O\n0.495794 0.983208 0.819869 O\n0.299810 0.135624 0.596311 O\n0.515125 0.498175 0.326828 O\n0.683900 0.862033 0.113502 O\n",
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{
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"created_at": "2022-09-04T14:37:36.048530Z",
"updated_at": "2022-09-04T14:37:36.048547Z",
"structure_string": "Hf4 In10\n1.0\n10.376874 0.000000 0.000000\n0.000000 10.376874 -0.000000\n0.000000 0.000000 3.062539\nHf In\n4 10\ndirect\n0.320032 0.820032 0.500000 Hf\n0.820032 0.679967 0.500000 Hf\n0.179968 0.320032 0.500000 Hf\n0.679967 0.179968 0.500000 Hf\n0.437969 0.291832 0.000000 In\n0.562031 0.708167 0.000000 In\n0.708167 0.437969 0.000000 In\n0.291832 0.562031 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.208167 0.062031 0.000000 In\n0.062031 0.791832 0.000000 In\n0.937969 0.208167 0.000000 In\n0.791832 0.937969 0.000000 In\n",
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{
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"created_at": "2022-09-04T14:38:26.807028Z",
"updated_at": "2022-09-04T14:38:26.807056Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.938390 -0.000000 -0.936730\n-0.177682 4.935192 -0.936730\n0.008124 0.008422 13.528661\nRb Mn Cl\n3 2 7\ndirect\n0.181633 0.181633 0.363265 Rb\n0.818367 0.818366 0.636735 Rb\n0.000000 0.000000 0.000000 Rb\n0.401534 0.401534 0.803069 Mn\n0.598466 0.598465 0.196931 Mn\n0.905342 0.405342 0.810685 Cl\n0.405342 0.905341 0.810685 Cl\n0.094658 0.594657 0.189315 Cl\n0.594658 0.094658 0.189315 Cl\n0.693879 0.693878 0.387757 Cl\n0.500000 0.500000 -0.000000 Cl\n0.306121 0.306121 0.612243 Cl\n",
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{
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"created_at": "2022-09-04T14:36:58.662526Z",
"updated_at": "2022-09-04T14:36:58.662554Z",
"structure_string": "Bi4 As4 O16\n1.0\n0.000000 6.824799 0.025099\n7.215868 0.000000 0.000000\n0.000000 -5.007263 -6.715303\nBi As O\n4 4 16\ndirect\n0.195888 0.637814 0.779405 Bi\n0.804113 0.137814 0.720594 Bi\n0.804113 0.362187 0.220594 Bi\n0.195887 0.862187 0.279405 Bi\n0.686813 0.661562 0.799013 As\n0.313188 0.161561 0.700986 As\n0.313187 0.338439 0.200986 As\n0.686813 0.838439 0.299013 As\n0.127408 0.145171 0.108523 O\n0.872593 0.645171 0.391476 O\n0.837703 0.497933 0.762890 O\n0.162297 -0.002067 0.737109 O\n0.162297 0.502068 0.237110 O\n0.837703 0.002067 0.262890 O\n0.638869 0.895681 0.475653 O\n0.384576 0.792500 0.107600 O\n0.361131 0.104319 0.524346 O\n0.638869 0.604320 0.975653 O\n0.127408 0.354829 0.608523 O\n0.615424 0.292500 0.392400 O\n0.615424 0.207500 0.892399 O\n0.384577 0.707500 0.607600 O\n0.361131 0.395681 0.024347 O\n0.872593 0.854829 0.891476 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O",
"density": 7.006667747409905,
"density_atomic": 0.072771235347272,
"volume": 329.8006401220135,
"volume_molar": 8.275441156470286,
"formula_full": "Bi4 As4 O16",
"formula_reduced": "BiAsO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1426650083333336,
"spacegroup": 14
}
]
}