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{
"id": "jvasp-47621",
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{
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"structure_string": "Lu4 P4 S16\n1.0\n0.000000 8.129097 0.322410\n6.447494 0.000000 0.000000\n0.000000 -6.359413 -10.784299\nLu P S\n4 4 16\ndirect\n0.561480 0.326035 0.166631 Lu\n0.438521 0.826034 0.333369 Lu\n0.438521 0.673965 0.833370 Lu\n0.561480 0.173965 0.666631 Lu\n0.702388 0.225655 0.967323 P\n0.297613 0.725654 0.532677 P\n0.297613 0.774345 0.032677 P\n0.702388 0.274345 0.467323 P\n0.244276 0.553948 0.130338 S\n0.755725 0.053949 0.369662 S\n0.735563 0.953389 0.892286 S\n0.264439 0.453389 0.607714 S\n0.264438 0.046610 0.107714 S\n0.735562 0.546610 0.392286 S\n0.876141 0.245409 0.157889 S\n0.411800 0.266982 0.910619 S\n0.123860 0.754590 0.842112 S\n0.876141 0.254590 0.657889 S\n0.244276 0.946051 0.630338 S\n0.588201 0.766982 0.589381 S\n0.588200 0.733017 0.089381 S\n0.411800 0.233017 0.410619 S\n0.123860 0.745409 0.342112 S\n0.755725 0.446051 0.869662 S\n",
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{
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"created_at": "2022-09-04T14:38:28.762475Z",
"updated_at": "2022-09-04T14:38:28.762492Z",
"structure_string": "Na4 V2 B2 As2 O14\n1.0\n0.000000 5.488995 -0.018879\n6.565377 0.000000 0.000000\n0.000000 -0.448235 -9.155905\nNa V B As O\n4 2 2 2 14\ndirect\n0.771149 0.006130 0.206632 Na\n0.771149 0.493871 0.206632 Na\n0.228853 0.506130 0.793368 Na\n0.228853 0.993871 0.793368 Na\n0.218479 0.250000 0.329748 V\n0.781523 0.750000 0.670251 V\n0.288735 0.250000 0.074125 B\n0.711266 0.750000 0.925875 B\n0.280730 0.750000 0.438742 As\n0.719271 0.250000 0.561257 As\n0.534800 0.750000 0.803472 O\n0.807449 0.044121 0.667451 O\n0.807449 0.455879 0.667451 O\n0.128582 0.750000 0.596996 O\n0.406658 0.250000 0.526006 O\n0.593344 0.750000 0.473993 O\n0.058960 0.250000 0.140221 O\n0.192553 0.544121 0.332549 O\n0.192553 0.955880 0.332549 O\n0.465202 0.250000 0.196527 O\n0.941042 0.750000 0.859778 O\n0.664625 0.750000 0.064144 O\n0.871419 0.250000 0.403003 O\n0.335376 0.250000 0.935855 O\n",
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{
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"created_at": "2022-09-04T14:38:08.595345Z",
"updated_at": "2022-09-04T14:38:08.595368Z",
"structure_string": "Li8 H8 S8\n1.0\n7.803498 -0.000000 0.000000\n0.000000 7.803498 0.000000\n0.000000 -0.000000 6.082330\nLi H S\n8 8 8\ndirect\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.191123 0.251401 0.500000 H\n0.808877 0.748599 0.500000 H\n0.748599 0.191123 0.000000 H\n0.251401 0.808877 0.000000 H\n0.751401 0.691123 0.000000 H\n0.691123 0.248599 0.500000 H\n0.308877 0.751401 0.500000 H\n0.248599 0.308877 0.000000 H\n0.517999 0.250265 0.500000 S\n0.250265 0.482001 0.000000 S\n0.749735 0.517999 0.000000 S\n0.482001 0.749735 0.500000 S\n0.982001 0.750265 0.500000 S\n0.017999 0.249735 0.500000 S\n0.750265 0.017999 0.000000 S\n0.249735 0.982001 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:38:11.780813Z",
"updated_at": "2022-09-04T14:38:11.780835Z",
"structure_string": "Mn8 O4 F12\n1.0\n-4.831963 4.831963 6.407928\n-0.028304 4.750535 -3.163624\n-4.750535 0.028304 -3.163624\nMn O F\n8 4 12\ndirect\n0.883904 0.647073 0.647073 Mn\n0.606990 0.887578 0.887578 Mn\n0.767585 0.258116 0.258116 Mn\n0.500000 0.499999 0.499999 Mn\n0.232415 0.741881 0.741881 Mn\n0.393010 0.112420 0.112420 Mn\n0.116095 0.352925 0.352925 Mn\n0.000000 0.000000 0.000000 Mn\n0.024916 0.792167 0.792167 O\n0.500000 0.805962 0.194035 O\n0.500000 0.194035 0.805962 O\n0.975084 0.207830 0.207830 O\n-0.000000 0.693285 0.306713 F\n0.733209 0.575842 0.957388 F\n0.733209 0.957388 0.575842 F\n0.457937 0.719716 0.719716 F\n0.733498 0.489041 0.489041 F\n0.221352 0.974264 0.974264 F\n0.778648 0.025734 0.025734 F\n0.266502 0.510957 0.510957 F\n0.542062 0.280282 0.280282 F\n-0.000000 0.306713 0.693285 F\n0.266791 0.042610 0.424156 F\n0.266791 0.424156 0.042610 F\n",
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{
"id": "jvasp-24974",
"created_at": "2022-09-04T14:38:18.346663Z",
"updated_at": "2022-09-04T14:38:18.346688Z",
"structure_string": "Rb4 P4 O8 F8\n1.0\n6.625416 -0.000000 0.000000\n-0.000000 7.654423 0.000000\n0.000000 0.000000 7.837943\nRb P O F\n4 4 8 8\ndirect\n0.250000 0.355547 0.631887 Rb\n0.750000 0.855547 0.868112 Rb\n0.750000 0.644453 0.368112 Rb\n0.250000 0.144453 0.131888 Rb\n0.750000 0.318659 0.880080 P\n0.250000 0.681341 0.119920 P\n0.250000 0.818659 0.619920 P\n0.750000 0.181341 0.380080 P\n0.053459 0.725767 0.619352 O\n0.053459 0.774233 0.119353 O\n0.446541 0.725767 0.619352 O\n0.553459 0.274233 0.380647 O\n0.946542 0.225767 0.880647 O\n0.553459 0.225767 0.880647 O\n0.446541 0.774233 0.119353 O\n0.946542 0.274233 0.380647 O\n0.750000 0.455307 0.725575 F\n0.750000 0.038437 0.529102 F\n0.250000 0.955307 0.774424 F\n0.250000 0.544693 0.274424 F\n0.750000 0.044693 0.225575 F\n0.250000 0.961563 0.470898 F\n0.750000 0.461563 0.029102 F\n0.250000 0.538437 0.970898 F\n",
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{
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"created_at": "2022-09-04T14:38:13.444722Z",
"updated_at": "2022-09-04T14:38:13.444755Z",
"structure_string": "Nb4 I20\n1.0\n0.000000 10.719943 -0.113579\n6.442249 0.000000 0.000000\n0.000000 -4.832342 -13.231098\nNb I\n4 20\ndirect\n0.717926 0.487498 0.800514 Nb\n0.282074 0.987498 0.699486 Nb\n0.282074 0.512502 0.199486 Nb\n0.717926 0.012502 0.300514 Nb\n0.690577 0.259757 0.954570 I\n0.309423 0.759757 0.545431 I\n0.105199 0.763731 0.234317 I\n0.894801 0.263731 0.265683 I\n0.894801 0.236269 0.765683 I\n0.105199 0.736269 0.734317 I\n0.890198 0.751524 0.429318 I\n0.109801 0.251524 0.070683 I\n0.109802 0.248476 0.570683 I\n0.693907 0.760885 0.139920 I\n0.690577 0.240243 0.454570 I\n0.306093 0.260885 0.360080 I\n0.306093 0.239115 0.860080 I\n0.693907 0.739115 0.639920 I\n0.499950 0.744662 0.335448 I\n0.500050 0.244662 0.164552 I\n0.500050 0.255338 0.664552 I\n0.499950 0.755338 0.835448 I\n0.890199 0.748476 0.929318 I\n0.309423 0.740243 0.045431 I\n",
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"structure_string": "Ta4 Ga4 O16\n1.0\n5.005125 0.000000 0.000000\n0.000000 5.626340 0.000000\n0.000000 0.000000 9.335288\nTa Ga O\n4 4 16\ndirect\n0.762257 0.583031 0.126955 Ta\n0.762257 0.083031 0.373045 Ta\n0.262257 0.916969 0.626956 Ta\n0.262257 0.416969 0.873045 Ta\n0.245526 0.433173 0.378939 Ga\n0.745526 0.566827 0.621061 Ga\n0.745526 0.066827 0.878939 Ga\n0.245526 0.933173 0.121061 Ga\n0.921890 0.362577 0.991441 O\n0.417245 0.140231 0.987276 O\n0.576630 0.353273 0.759419 O\n0.076448 0.123364 0.762409 O\n0.576630 0.853273 0.740581 O\n0.076448 0.623364 0.737591 O\n0.417245 0.640231 0.512724 O\n0.576448 0.376636 0.262409 O\n0.917245 0.359769 0.487276 O\n0.421891 0.137423 0.491441 O\n0.421891 0.637423 0.008560 O\n0.076631 0.146727 0.259419 O\n0.576448 0.876636 0.237591 O\n0.076631 0.646727 0.240581 O\n0.921890 0.862577 0.508560 O\n0.917245 0.859769 0.012724 O\n",
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"structure_string": "H8 Se4 O12\n1.0\n5.065709 0.000000 0.000000\n0.000000 5.882237 0.000000\n0.000000 0.000000 9.011356\nH Se O\n8 4 12\ndirect\n0.340686 0.932583 0.545253 H\n0.840686 0.067418 0.954748 H\n0.159314 0.432583 0.454748 H\n0.659314 0.567418 0.045252 H\n0.678658 0.806959 0.385528 H\n0.178658 0.193041 0.114472 H\n0.821342 0.306959 0.614472 H\n0.321342 0.693042 0.885529 H\n0.894817 0.755761 0.788749 Se\n0.394817 0.244239 0.711251 Se\n0.105183 0.744240 0.288749 Se\n0.605183 0.255761 0.211251 Se\n0.646508 0.547068 0.158590 O\n0.146508 0.452932 0.341410 O\n0.853492 0.047068 0.841410 O\n0.353492 0.952932 0.658591 O\n0.357278 0.877849 0.374755 O\n0.857278 0.122152 0.125245 O\n0.865354 0.822098 0.423840 O\n0.642722 0.622152 0.874755 O\n0.365354 0.177902 0.076160 O\n0.142722 0.377849 0.625245 O\n0.134646 0.677903 0.923840 O\n0.634646 0.322098 0.576161 O\n",
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"structure_string": "Nd4 Ta4 O16\n1.0\n0.000000 7.642263 -0.007688\n5.515210 0.000000 0.000000\n0.000000 -1.324997 -7.643158\nNd Ta O\n4 4 16\ndirect\n0.348209 0.223401 0.101346 Nd\n0.651791 0.723401 0.398655 Nd\n0.651791 0.776599 0.898655 Nd\n0.348208 0.276599 0.601346 Nd\n0.165418 0.730857 0.306122 Ta\n0.834581 0.230857 0.193878 Ta\n0.834581 0.269143 0.693879 Ta\n0.165418 0.769143 0.806122 Ta\n0.939826 0.907007 0.300565 O\n0.060174 0.407007 0.199436 O\n0.166202 0.647864 0.556819 O\n0.833797 0.147865 0.943182 O\n0.833798 0.352135 0.443182 O\n0.166202 0.852135 0.056818 O\n0.384238 0.513379 0.330539 O\n0.331560 0.991048 0.371090 O\n0.615761 0.486621 0.669461 O\n0.384238 0.986621 0.830540 O\n0.939825 0.592993 0.800565 O\n0.668439 0.491048 0.128910 O\n0.668439 0.008952 0.628911 O\n0.331560 0.508952 0.871090 O\n0.615762 0.013379 0.169461 O\n0.060174 0.092993 0.699436 O\n",
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{
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"updated_at": "2022-09-04T14:38:08.791227Z",
"structure_string": "Pr6 Si2 Ag2 Se14\n1.0\n5.390671 -9.336917 -0.000000\n5.390671 9.336917 -0.000000\n-0.000000 0.000000 6.077634\nPr Si Ag Se\n6 2 2 14\ndirect\n0.642393 0.873733 0.259870 Pr\n0.873733 0.231339 0.759869 Pr\n0.768661 0.642393 0.759869 Pr\n0.231339 0.357606 0.259870 Pr\n0.126267 0.768661 0.259870 Pr\n0.357606 0.126267 0.759869 Pr\n0.333333 0.666667 0.672514 Si\n0.666667 0.333333 0.172515 Si\n0.000000 0.000000 0.797746 Ag\n0.000000 0.000000 0.297746 Ag\n0.094950 0.824510 0.773999 Se\n0.270442 0.094950 0.273999 Se\n0.666667 0.333333 0.546131 Se\n0.333333 0.666667 0.046132 Se\n0.585683 0.108118 0.022713 Se\n0.477565 0.585682 0.522713 Se\n0.108118 0.522435 0.522713 Se\n0.729558 0.905049 0.773999 Se\n0.522435 0.414317 0.022713 Se\n0.414317 0.891882 0.522713 Se\n0.175490 0.270442 0.773999 Se\n0.891882 0.477565 0.022713 Se\n0.905049 0.175490 0.273999 Se\n0.824509 0.729558 0.273999 Se\n",
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"formula_reduced": "Pr3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6803307480555554,
"spacegroup": 173
},
{
"id": "jvasp-25593",
"created_at": "2022-09-04T14:38:18.548430Z",
"updated_at": "2022-09-04T14:38:18.548450Z",
"structure_string": "Ca2 Al4 B4 O14\n1.0\n4.789528 -0.005649 15.138763\n2.332962 4.182929 15.138763\n-0.009633 -0.005649 15.878337\nCa Al B O\n2 4 4 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.286102 0.286102 0.286101 Al\n0.786102 0.786102 0.786101 Al\n0.713899 0.713898 0.713898 Al\n0.213898 0.213898 0.213898 Al\n0.634470 0.634469 0.634469 B\n0.865531 0.865531 0.865530 B\n0.365531 0.365531 0.365530 B\n0.134469 0.134469 0.134469 B\n0.250000 0.250000 0.250000 O\n0.436475 0.097746 0.872059 O\n0.902254 0.127941 0.563525 O\n0.597747 0.936474 0.372059 O\n0.063526 0.627941 0.402253 O\n0.936475 0.372059 0.597746 O\n0.372060 0.597746 0.936474 O\n0.127941 0.563526 0.902253 O\n0.563526 0.902254 0.127940 O\n0.627941 0.402253 0.063525 O\n0.402254 0.063525 0.627940 O\n0.872060 0.436474 0.097746 O\n0.097746 0.872059 0.436474 O\n0.750001 0.750000 0.749999 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Ca-O",
"density": 2.369088647152095,
"density_atomic": 0.07520190990908526,
"volume": 319.1408307184565,
"volume_molar": 8.00796252020782,
"formula_full": "Ca2 Al4 B4 O14",
"formula_reduced": "CaAl2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.669811307222222,
"spacegroup": 167
}
]
}