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{
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"structure_string": "Tb2 Al14 Au6\n1.0\n7.110288 -0.011001 4.558613\n2.486840 6.661227 4.558613\n-0.015876 -0.011001 8.446117\nTb Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.647524 0.430669 0.831729 Al\n0.168270 0.352476 0.569332 Al\n0.331729 0.930669 0.147524 Al\n0.930668 0.147525 0.331729 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147524 0.331730 0.930669 Al\n0.352475 0.569332 0.168270 Al\n0.852476 0.668271 0.069331 Al\n0.069331 0.852476 0.668270 Al\n0.668270 0.069332 0.852476 Al\n0.831729 0.647525 0.430668 Al\n0.430668 0.831730 0.647524 Al\n0.569332 0.168271 0.352475 Al\n0.249999 0.573538 0.926463 Au\n0.073537 0.750000 0.426463 Au\n0.750000 0.426463 0.073537 Au\n0.426462 0.073537 0.750000 Au\n0.926463 0.250000 0.573537 Au\n0.573537 0.926463 0.249999 Au\n",
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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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"created_at": "2022-09-04T14:38:35.563392Z",
"updated_at": "2022-09-04T14:38:35.563413Z",
"structure_string": "Fe4 P4 O14\n1.0\n0.000000 4.592208 -0.027433\n9.920571 0.000000 0.000000\n0.000000 -0.677478 -5.352176\nFe P O\n4 4 14\ndirect\n0.882792 0.661223 0.591986 Fe\n0.117208 0.161223 0.908014 Fe\n0.117208 0.338777 0.408014 Fe\n0.882792 0.838777 0.091986 Fe\n0.352478 0.610160 0.155749 P\n0.647523 0.110160 0.344251 P\n0.647522 0.389840 0.844251 P\n0.352477 0.889840 0.655749 P\n0.603581 0.703998 0.259343 O\n0.396419 0.203998 0.240657 O\n0.396419 0.296002 0.740658 O\n0.603581 0.796002 0.759343 O\n0.212686 0.962488 0.863090 O\n0.787314 0.462488 0.636910 O\n0.881509 0.179200 0.528376 O\n0.500000 0.500000 -0.000000 O\n0.118491 0.679200 0.971624 O\n0.787314 0.037512 0.136910 O\n0.881509 0.320800 0.028376 O\n0.118491 0.820800 0.471624 O\n0.500000 0.000000 0.500000 O\n0.212686 0.537512 0.363090 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.198895Z",
"structure_string": "Nb4 Mo2 O16\n1.0\n5.062076 -0.000673 -0.030411\n-0.010287 5.693233 -1.749230\n-0.019848 0.001966 10.110073\nNb Mo O\n4 2 16\ndirect\n0.756499 0.327471 0.276506 Nb\n0.744375 0.051240 0.721860 Nb\n0.244304 0.673556 0.721868 Nb\n0.256429 0.949786 0.276517 Nb\n0.750418 0.673802 0.999150 Mo\n0.250387 0.327228 0.999223 Mo\n0.883828 0.588099 0.384411 O\n0.616876 0.203980 0.613811 O\n0.116968 0.412930 0.613966 O\n0.383918 0.797045 0.384567 O\n0.081512 0.926204 0.659743 O\n0.419204 0.264384 0.338470 O\n0.067192 0.665263 0.106778 O\n0.567084 0.442912 0.106797 O\n0.933610 0.335770 0.891596 O\n0.919290 0.074823 0.338631 O\n0.584794 0.910695 0.116892 O\n0.916148 0.793590 0.881529 O\n0.416008 0.090328 0.881484 O\n0.084652 0.207446 0.116846 O\n0.433718 0.558116 0.891577 O\n0.581598 0.736644 0.659904 O\n",
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{
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"created_at": "2022-09-04T14:38:35.099386Z",
"updated_at": "2022-09-04T14:38:35.099395Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n6.323501 0.036644 -0.004064\n0.925084 6.325099 0.037914\n2.655700 0.243835 6.217075\nLi V P O\n2 2 4 14\ndirect\n0.706312 0.005373 0.828655 Li\n0.293686 0.994625 0.171346 Li\n0.908479 0.356141 0.214705 V\n0.091520 0.643858 0.785296 V\n0.216053 0.129170 0.764798 P\n0.347878 0.395668 0.348901 P\n0.652121 0.604331 0.651100 P\n0.783946 0.870829 0.235202 P\n0.639144 0.788142 0.473693 O\n0.779314 0.687149 0.772512 O\n0.612445 0.958776 0.137363 O\n0.400460 0.587007 0.794735 O\n0.221686 0.597465 0.468777 O\n0.778313 0.402534 0.531223 O\n0.360855 0.211857 0.526308 O\n0.053488 0.328983 0.881785 O\n0.220685 0.312850 0.227488 O\n0.064988 0.969599 0.748454 O\n0.935011 0.030400 0.251547 O\n0.599539 0.412992 0.205265 O\n0.387554 0.041223 0.862638 O\n0.946511 0.671015 0.118216 O\n",
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{
"id": "jvasp-26182",
"created_at": "2022-09-04T14:38:35.206224Z",
"updated_at": "2022-09-04T14:38:35.206251Z",
"structure_string": "Mg2 Al4 Cl16\n1.0\n6.905396 -0.000000 3.082280\n3.133038 8.452078 2.257294\n-0.113730 -0.095098 9.531199\nMg Al Cl\n2 4 16\ndirect\n0.014179 0.750000 0.250000 Mg\n-0.014178 0.250000 0.750000 Mg\n0.347721 0.354539 0.464345 Al\n0.166605 0.145461 0.035655 Al\n0.652279 0.645462 0.535654 Al\n0.833396 0.854539 0.964345 Al\n0.297694 0.045989 0.814124 Cl\n0.157806 0.454011 0.685876 Cl\n0.837653 0.041940 0.777260 Cl\n0.656853 0.458059 0.722740 Cl\n0.162348 0.958060 0.222739 Cl\n0.343148 0.541941 0.277260 Cl\n0.143116 0.709009 0.970255 Cl\n0.177621 0.209009 0.470255 Cl\n0.856885 0.290991 0.029745 Cl\n0.842194 0.545989 0.314124 Cl\n0.673376 0.721732 0.949655 Cl\n0.344763 0.778268 0.550344 Cl\n0.326625 0.278268 0.050344 Cl\n0.655237 0.221732 0.449655 Cl\n0.822380 0.790991 0.529745 Cl\n0.702307 0.954012 0.185875 Cl\n",
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{
"id": "jvasp-112050",
"created_at": "2022-09-04T14:38:42.135133Z",
"updated_at": "2022-09-04T14:38:42.135159Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.394879 -0.028929 -0.031519\n-2.071913 4.394709 -0.422681\n0.069396 0.019199 9.579146\nZn H C O\n1 10 7 4\ndirect\n0.643178 0.281117 0.173590 Zn\n0.937388 0.499942 0.490298 H\n0.607772 0.429015 0.714528 H\n0.938965 0.393395 0.802976 H\n0.334814 0.928189 0.748035 H\n-0.002189 0.953751 0.659978 H\n0.529627 0.549543 0.951804 H\n0.741502 0.915521 0.888977 H\n0.279052 0.017220 0.420094 H\n0.625806 0.055221 0.523090 H\n0.289846 0.494242 0.575579 H\n0.548559 0.771489 0.335955 C\n0.405254 0.885595 0.459522 C\n0.173533 0.644564 0.550513 C\n0.098371 0.791293 0.686034 C\n0.845896 0.560106 0.775886 C\n0.767418 0.709596 0.911612 C\n0.046801 0.797450 0.022365 C\n0.284868 0.067378 0.025696 O\n0.727801 0.958345 0.250513 O\n0.497944 0.492427 0.326270 O\n0.049375 0.600660 0.101681 O\n",
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{
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"created_at": "2022-09-04T14:38:42.122680Z",
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"structure_string": "Au2 Xe2 F18\n1.0\n5.539671 0.079596 -9.540145\n-0.333116 5.530219 -9.540145\n-0.073874 -0.079596 11.031630\nAu Xe F\n2 2 18\ndirect\n0.500000 -0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.154572 0.154572 -0.000000 Xe\n0.845427 0.845428 -0.000001 Xe\n0.237413 0.780313 0.149579 F\n0.762587 0.219687 0.850420 F\n0.630734 0.087833 0.850420 F\n0.087834 0.237413 0.457100 F\n0.369266 0.912166 0.149578 F\n0.912165 0.762587 0.542898 F\n0.780312 0.630734 0.542898 F\n0.219687 0.369266 0.457101 F\n0.026929 0.486067 0.165538 F\n0.251300 0.251300 -0.000000 F\n0.679471 0.138609 0.165538 F\n0.138609 0.973070 0.459137 F\n0.320529 0.861391 0.834461 F\n0.861391 0.026930 0.540862 F\n0.513933 0.679471 0.540862 F\n0.486067 0.320529 0.459137 F\n0.973071 0.513933 0.834461 F\n0.748699 0.748701 -0.000001 F\n",
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{
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"created_at": "2022-09-04T14:38:31.468371Z",
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"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
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{
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"created_at": "2022-09-04T14:38:42.106061Z",
"updated_at": "2022-09-04T14:38:42.106073Z",
"structure_string": "Rb4 S4 N2 O12\n1.0\n7.311946 0.099435 0.483811\n3.464633 6.439780 0.483811\n0.027724 0.016823 7.599310\nRb S N O\n4 4 2 12\ndirect\n0.294663 -0.009084 0.150538 Rb\n0.009084 0.705337 0.349462 Rb\n0.705337 0.009085 0.849462 Rb\n-0.009085 0.294663 0.650538 Rb\n0.778331 0.425681 0.142676 S\n0.574320 0.221669 0.357324 S\n0.221669 0.574319 0.857324 S\n0.425680 0.778331 0.642676 S\n0.562128 0.437872 0.250000 N\n0.437871 0.562128 0.750000 N\n0.631981 0.066610 0.222103 O\n0.933391 0.368020 0.277897 O\n0.637303 0.704783 0.567640 O\n0.295217 0.362696 0.932360 O\n0.362696 0.295218 0.432360 O\n0.848307 0.265770 0.010228 O\n0.265769 0.848307 0.510228 O\n0.151693 0.734230 -0.010228 O\n0.734230 0.151693 0.489772 O\n0.066609 0.631980 0.722103 O\n0.704782 0.637304 0.067640 O\n0.368019 0.933391 0.777897 O\n",
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{
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"created_at": "2022-09-04T14:38:42.703818Z",
"updated_at": "2022-09-04T14:38:42.703832Z",
"structure_string": "Er14 Te4 Au4\n1.0\n8.930016 0.008684 2.225525\n8.040275 3.885775 2.225525\n-0.003912 -0.000898 17.030755\nEr Te Au\n14 4 4\ndirect\n0.001351 0.001350 0.666345 Er\n0.000000 0.000000 0.000000 Er\n0.500001 0.499999 0.500000 Er\n0.221431 0.221429 0.194037 Er\n0.425256 0.425253 0.171775 Er\n0.574747 0.574744 0.828226 Er\n0.662378 0.662375 0.018441 Er\n0.778572 0.778568 0.805964 Er\n0.810224 0.810220 0.319666 Er\n0.189779 0.189777 0.680335 Er\n0.823969 0.823965 0.531425 Er\n0.176034 0.176032 0.468575 Er\n0.998652 0.998647 0.333656 Er\n0.337625 0.337622 0.981560 Er\n0.066129 0.066129 0.150368 Te\n0.933874 0.933868 0.849633 Te\n0.365629 0.365627 0.662741 Te\n0.634373 0.634370 0.337260 Te\n0.381604 0.381602 0.399929 Au\n0.169911 0.169909 0.889359 Au\n0.830092 0.830088 0.110642 Au\n0.618399 0.618395 0.600072 Au\n",
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"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.4884084512581195,
"density_atomic": 0.08784617328780936,
"volume": 250.43777294568844,
"volume_molar": 6.855325092272071,
"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.5501115620689654,
"spacegroup": 64
}
]
}