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{
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"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
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{
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"updated_at": "2022-09-04T14:38:35.054303Z",
"structure_string": "Ta6 Se2 I14\n1.0\n3.807006 -6.593927 0.000000\n3.807006 6.593927 -0.000000\n-0.000000 0.000000 13.744327\nTa Se I\n6 2 14\ndirect\n0.129531 0.870470 0.750260 Ta\n0.259062 0.129531 0.250260 Ta\n0.870470 0.740939 0.250260 Ta\n0.129531 0.259062 0.750260 Ta\n0.740939 0.870470 0.750260 Ta\n0.870470 0.129531 0.250260 Ta\n0.000000 0.000000 0.888516 Se\n0.000000 0.000000 0.388515 Se\n0.830926 0.661852 0.614310 I\n0.169075 0.338149 0.114310 I\n0.661852 0.830926 0.114310 I\n0.830926 0.169075 0.614310 I\n0.666668 0.333334 0.144112 I\n0.333334 0.666668 0.644112 I\n0.994688 0.497345 0.863389 I\n0.005313 0.502657 0.363389 I\n0.497344 0.502657 0.363389 I\n0.338149 0.169075 0.614310 I\n0.502657 0.005313 0.863389 I\n0.497345 0.994688 0.363389 I\n0.502657 0.497344 0.863389 I\n0.169075 0.830926 0.114310 I\n",
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{
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"updated_at": "2022-09-04T14:38:45.676358Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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{
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"structure_string": "Mg2 B4 H16\n1.0\n6.825334 -0.196523 -3.077374\n-2.923311 6.170742 -3.077374\n0.128358 0.196523 7.485916\nMg B H\n2 4 16\ndirect\n0.250000 0.750000 0.500001 Mg\n0.000000 0.000000 0.000000 Mg\n0.614492 0.842682 0.771809 B\n0.070875 0.842682 0.228192 B\n0.157317 0.385508 0.228192 B\n0.157317 0.929125 0.771809 B\n0.005279 0.975726 0.719902 H\n0.255825 0.285378 0.280099 H\n0.714622 0.744174 0.719902 H\n0.024274 -0.005279 0.280099 H\n0.024274 0.744174 0.029553 H\n0.714622 -0.005279 0.970448 H\n0.082915 0.433946 0.351030 H\n0.268114 0.917084 0.351030 H\n0.566054 0.917084 0.648971 H\n0.255825 0.975726 0.970448 H\n0.284982 0.032486 0.747504 H\n0.284982 0.537478 0.252497 H\n0.967513 0.715018 0.252497 H\n0.462521 0.715018 0.747504 H\n0.082915 0.731885 0.648971 H\n0.005279 0.285378 0.029553 H\n",
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{
"id": "jvasp-58935",
"created_at": "2022-09-04T14:38:34.915653Z",
"updated_at": "2022-09-04T14:38:34.915681Z",
"structure_string": "P8 N12 O2\n1.0\n6.125015 0.000000 0.000000\n0.000000 6.885910 0.000000\n0.000000 0.000000 6.893024\nP N O\n8 12 2\ndirect\n0.000000 0.186004 0.500000 P\n0.500000 0.313996 0.000000 P\n0.000000 0.813996 0.500000 P\n0.500000 0.686004 0.000000 P\n0.293710 0.500000 0.359163 P\n0.793710 0.000000 0.140837 P\n0.706291 0.500000 0.640837 P\n0.206291 0.000000 0.859162 P\n0.602838 0.500000 0.863567 N\n0.102838 0.000000 0.636432 N\n0.897163 0.000000 0.363567 N\n0.397162 0.500000 0.136432 N\n0.674738 0.798876 0.121572 N\n0.174738 0.701123 0.378427 N\n0.825263 0.298877 0.621572 N\n0.825263 0.701123 0.621572 N\n0.325263 0.201123 0.878427 N\n0.674738 0.201123 0.121572 N\n0.174738 0.298877 0.378427 N\n0.325263 0.798876 0.878427 N\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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{
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"created_at": "2022-09-04T14:38:34.878192Z",
"updated_at": "2022-09-04T14:38:34.878213Z",
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"structure_string": "Li2 Cu6 F14\n1.0\n6.889605 0.068005 0.022340\n-3.067534 6.169401 -0.022340\n-2.871411 1.759503 6.069640\nLi Cu F\n2 6 14\ndirect\n0.500001 0.500000 0.500000 Li\n0.500001 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.000000 -0.000000 Cu\n0.593043 0.316890 0.408493 F\n0.307339 0.138511 0.990945 F\n0.895971 0.895969 0.750000 F\n0.683111 0.406957 0.908493 F\n0.354570 -0.005576 0.694191 F\n0.645431 0.005577 0.305809 F\n0.406958 0.683110 0.591507 F\n0.104031 0.104031 0.250000 F\n0.692662 0.861489 0.009055 F\n0.861490 0.692661 0.490945 F\n0.138512 0.307339 0.509055 F\n-0.005576 0.354569 0.805809 F\n0.316890 0.593043 0.091507 F\n0.005577 0.645430 0.194191 F\n",
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"created_at": "2022-09-04T14:38:45.838069Z",
"updated_at": "2022-09-04T14:38:45.838098Z",
"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 5.133786897305102,
"density_atomic": 0.06040940650473596,
"volume": 364.18169409221474,
"volume_molar": 9.968879200175353,
"formula_full": "Ba6 Al6 N10",
"formula_reduced": "Ba3Al3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.2052838690909087,
"spacegroup": 2
}
]
}