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{
"id": "jvasp-47609",
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"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.136563 1.747850 4.802589\n-3.136563 5.110541 0.047026\n-3.136563 -1.747850 -4.802589\nLi Co Sn O\n2 2 2 8\ndirect\n0.749999 0.120191 0.629808 Li\n0.250000 0.879809 0.370190 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.500000 -0.000001 Sn\n-0.000000 0.500000 0.499999 Sn\n0.541391 0.746372 0.795017 O\n0.958608 0.746372 0.212235 O\n0.989453 0.277567 0.232979 O\n0.510547 0.756473 0.232979 O\n0.489453 0.243526 0.767020 O\n0.010546 0.722433 0.767020 O\n0.041391 0.253628 0.787763 O\n0.458608 0.253628 0.204981 O\n",
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{
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"structure_string": "Ca2 Al4 Si2 O12\n1.0\n0.019980 0.000000 5.318751\n-4.654223 4.342904 1.324817\n-4.654223 -4.342904 1.324817\nCa Al Si O\n2 4 2 12\ndirect\n0.250001 0.311804 0.688196 Ca\n0.750001 0.688398 0.311601 Ca\n0.213809 0.813940 0.615168 Al\n0.286192 0.384832 0.186059 Al\n0.250001 0.911238 0.088761 Al\n0.750001 0.089790 0.910209 Al\n0.782079 0.194644 0.387056 Si\n0.717922 0.612943 0.805355 Si\n0.632302 0.804817 0.968989 O\n0.014439 0.327781 0.381189 O\n0.692888 0.096346 0.626494 O\n0.867699 0.031010 0.195182 O\n0.527004 0.372847 0.341464 O\n0.324502 0.899513 0.356727 O\n0.387202 0.178902 0.012938 O\n0.972997 0.658535 0.627152 O\n0.807113 0.373506 0.903653 O\n0.112799 0.987061 0.821098 O\n0.175499 0.643272 0.100486 O\n0.485562 0.618810 0.672218 O\n",
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{
"id": "jvasp-41753",
"created_at": "2022-09-04T14:37:28.421840Z",
"updated_at": "2022-09-04T14:37:28.421865Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.264687 -0.013952 0.017203\n3.596363 9.052565 -0.101900\n-0.074617 -2.336050 -11.700006\nRb Ge P Se\n6 2 2 14\ndirect\n0.933089 0.474256 0.209169 Rb\n0.066913 0.525745 0.790831 Rb\n0.315143 0.125609 0.603558 Rb\n0.684858 0.874392 0.396443 Rb\n0.386551 0.196982 0.986229 Rb\n0.613451 0.803019 0.013771 Rb\n0.601961 0.560705 0.630664 Ge\n0.398041 0.439296 0.369336 Ge\n0.768857 0.072217 0.780482 P\n0.231145 0.927784 0.219518 P\n0.456490 0.922855 0.776461 Se\n0.543511 0.077146 0.223540 Se\n0.466989 0.522407 0.198628 Se\n0.533013 0.477594 0.801373 Se\n0.344465 0.609298 0.533076 Se\n0.655537 0.390703 0.466925 Se\n0.107570 0.772879 0.054350 Se\n0.925572 0.763772 0.632544 Se\n0.037200 0.064528 0.191874 Se\n0.962802 0.935473 0.808126 Se\n0.844664 0.172547 0.627759 Se\n0.892432 0.227122 0.945651 Se\n0.074429 0.236229 0.367456 Se\n0.155338 0.827454 0.372242 Se\n",
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{
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"created_at": "2022-09-04T14:37:28.277936Z",
"updated_at": "2022-09-04T14:37:28.277946Z",
"structure_string": "Li14 P2 N6 O3\n1.0\n2.822296 -4.888360 -0.000000\n2.822296 4.888360 0.000000\n-0.000000 0.000000 7.973322\nLi P N O\n14 2 6 3\ndirect\n0.377681 0.082186 0.091063 Li\n0.000000 0.000000 0.750585 Li\n0.353797 0.305690 0.410751 Li\n0.694311 0.048108 0.410751 Li\n0.951894 0.646205 0.410751 Li\n0.646205 0.694312 0.589249 Li\n0.305690 0.951894 0.589249 Li\n0.000000 0.000000 0.249415 Li\n0.082186 0.704505 0.908937 Li\n0.295496 0.377681 0.908937 Li\n0.622320 0.917816 0.908937 Li\n0.917815 0.295496 0.091063 Li\n0.704506 0.622320 0.091063 Li\n0.048107 0.353797 0.589249 Li\n0.666668 0.333334 0.772838 P\n0.333334 0.666668 0.227162 P\n0.068824 0.693599 0.174647 N\n0.306402 0.375225 0.174647 N\n0.624776 0.931178 0.174647 N\n0.375225 0.068824 0.825353 N\n0.693600 0.624776 0.825353 N\n0.931177 0.306402 0.825353 N\n0.333334 0.666668 0.449374 O\n0.666668 0.333334 0.550625 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Li14 P2 N6 O3",
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{
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"created_at": "2022-09-04T14:37:28.284915Z",
"updated_at": "2022-09-04T14:37:28.284940Z",
"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129517 0.000000 0.000000\n-0.000000 6.863060 0.000000\n0.000000 0.000000 9.249666\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327916 0.691186 Ba\n0.750000 0.672084 0.308815 Ba\n0.750000 0.827916 0.808815 Ba\n0.250000 0.172084 0.191185 Ba\n0.250000 0.824723 0.578255 B\n0.750000 0.175277 0.421745 B\n0.750000 0.324723 0.921745 B\n0.250000 0.675277 0.078255 B\n0.250000 0.936313 0.697785 O\n0.250000 0.563687 0.197784 O\n0.750000 0.436313 0.802216 O\n0.750000 0.063687 0.302216 O\n0.975293 0.316278 0.429961 F\n0.250000 0.585675 0.935561 F\n0.750000 0.414325 0.064440 F\n0.750000 0.085675 0.564440 F\n0.250000 0.914325 0.435561 F\n0.524708 0.316278 0.429961 F\n0.975293 0.183722 0.929962 F\n0.475293 0.816278 0.070039 F\n0.024708 0.683722 0.570039 F\n0.024708 0.816278 0.070039 F\n0.524708 0.183722 0.929962 F\n0.475293 0.683722 0.570039 F\n",
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{
"id": "jvasp-56339",
"created_at": "2022-09-04T14:37:32.054613Z",
"updated_at": "2022-09-04T14:37:32.054646Z",
"structure_string": "Mn1 Tl2 Sn1 Te4\n1.0\n6.800413 -0.054485 -1.812134\n-4.026837 5.480253 -1.812134\n0.027852 0.054485 7.037661\nMn Tl Sn Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000001 Mn\n0.500000 -0.000000 0.500000 Tl\n-0.000001 0.499999 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.078735 0.078735 0.645109 Te\n0.921264 0.566374 0.000001 Te\n0.433626 0.433626 0.354891 Te\n0.566373 0.921264 0.000001 Te\n",
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"formula_full": "Mn1 Tl2 Sn1 Te4",
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{
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"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
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{
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"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
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{
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"created_at": "2022-09-04T14:37:30.516521Z",
"updated_at": "2022-09-04T14:37:30.516542Z",
"structure_string": "Li4 Fe6 Ni2 O16\n1.0\n5.582607 0.000002 0.000047\n-2.791302 4.834675 -0.000096\n0.000124 -0.000215 9.383512\nLi Fe Ni O\n4 6 2 16\ndirect\n0.333332 0.666682 0.896407 Li\n0.000081 0.000050 0.995486 Li\n0.999918 0.999968 0.495486 Li\n0.666667 0.333349 0.396407 Li\n0.826561 0.653151 0.713177 Fe\n0.346821 0.173421 0.713166 Fe\n0.826562 0.173427 0.713175 Fe\n0.173438 0.346865 0.213174 Fe\n0.173439 0.826591 0.213177 Fe\n0.653179 0.826601 0.213166 Fe\n0.333303 0.666662 0.490519 Ni\n0.666696 0.333358 0.990519 Ni\n0.322911 0.161462 0.105024 O\n0.838605 0.677166 0.104999 O\n0.666645 0.333326 0.598991 O\n0.517352 0.034746 0.836366 O\n0.517358 0.482636 0.836368 O\n0.677089 0.838551 0.605023 O\n0.482647 0.517394 0.336366 O\n0.034737 0.517383 0.336363 O\n0.161402 0.322855 0.605002 O\n0.999996 0.000013 0.808878 O\n0.000002 0.000017 0.308877 O\n0.333355 0.666682 0.098991 O\n0.965263 0.482644 0.836363 O\n0.161396 0.838562 0.604999 O\n0.482642 0.965279 0.336368 O\n0.838598 0.161453 0.105002 O\n",
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{
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"created_at": "2022-09-04T14:37:28.403260Z",
"updated_at": "2022-09-04T14:37:28.403281Z",
"structure_string": "Ba2 Y1 Sn3 O8\n1.0\n4.292339 -0.000000 0.000000\n-0.000000 4.292339 0.000000\n-0.000000 -0.000000 11.641479\nBa Y Sn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.170483 Ba\n0.500000 0.500000 0.829517 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.366308 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.633692 Sn\n0.000000 0.500000 0.374465 O\n0.500000 0.000000 0.374465 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.186347 O\n0.000000 0.500000 0.625535 O\n0.500000 0.000000 0.625535 O\n0.000000 0.000000 0.813654 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba2 Y1 Sn3 O8",
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{
"id": "jvasp-60022",
"created_at": "2022-09-04T14:37:30.496016Z",
"updated_at": "2022-09-04T14:37:30.496038Z",
"structure_string": "Mg2 Fe6 P8 O28\n1.0\n0.000000 7.233300 -0.000790\n7.264373 0.000000 0.000000\n0.000000 -3.522980 -9.084469\nMg Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.827505 0.148687 0.483545 Fe\n0.172495 0.648687 0.016455 Fe\n0.172495 0.851312 0.516455 Fe\n0.827505 0.351312 0.983545 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.142280 0.295850 0.814792 P\n0.857720 0.704149 0.185208 P\n0.142280 0.204150 0.314792 P\n0.857720 0.795850 0.685208 P\n0.567102 0.088515 0.695398 P\n0.567102 0.411485 0.195398 P\n0.432898 0.911485 0.304602 P\n0.432898 0.588514 0.804602 P\n0.346956 0.397223 0.841130 O\n0.650404 0.545631 0.849560 O\n0.349597 0.045631 0.650440 O\n0.349597 0.454369 0.150440 O\n0.650404 0.954369 0.349560 O\n0.038401 0.289925 0.646098 O\n0.038401 0.210075 0.146098 O\n0.961599 0.710074 0.353902 O\n0.025831 0.417019 0.883207 O\n0.974169 0.917018 0.616793 O\n0.653045 0.897223 0.658870 O\n0.961599 0.789925 0.853902 O\n0.653044 0.602776 0.158870 O\n0.334144 0.888648 0.134260 O\n0.375823 0.740790 0.890005 O\n0.624177 0.240791 0.609995 O\n0.624177 0.259209 0.109995 O\n0.375823 0.759209 0.390005 O\n0.665856 0.111352 0.865740 O\n0.334144 0.611351 0.634260 O\n0.974169 0.582981 0.116793 O\n0.665856 0.388648 0.365740 O\n0.201488 0.113245 0.896541 O\n0.798512 0.613245 0.603459 O\n0.798512 0.886754 0.103459 O\n0.201488 0.386754 0.396541 O\n0.346956 0.102777 0.341130 O\n0.025831 0.082981 0.383207 O\n",
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{
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"created_at": "2022-09-04T14:37:31.963434Z",
"updated_at": "2022-09-04T14:37:31.963444Z",
"structure_string": "Na2 Mg8 As6 O24\n1.0\n6.525720 0.000000 -2.179196\n-0.727720 6.485017 -2.179196\n-0.018978 -0.021227 10.803575\nNa Mg As O\n2 8 6 24\ndirect\n0.250000 0.750000 0.499999 Na\n0.500000 0.500000 -0.000000 Na\n0.875000 0.881581 0.249999 Mg\n0.375000 0.368419 0.250000 Mg\n0.118419 0.625000 0.749999 Mg\n0.520699 0.020699 0.041398 Mg\n0.979301 0.479301 0.958601 Mg\n0.229301 0.229301 0.458601 Mg\n0.770699 0.770699 0.541398 Mg\n0.631581 0.125000 0.749999 Mg\n0.000000 0.000000 0.000000 As\n0.375000 0.781397 0.250000 As\n0.531397 0.625000 0.749999 As\n0.218603 0.125000 0.749999 As\n0.875000 0.468603 0.249999 As\n0.750000 0.250000 0.499999 As\n0.318058 0.105541 0.618134 O\n0.300076 0.512594 0.618134 O\n0.262594 0.550076 0.118134 O\n0.894459 0.699924 0.381865 O\n0.736474 0.085556 0.588637 O\n0.449924 0.144459 0.881865 O\n0.852164 0.503081 0.588637 O\n0.253081 0.102164 0.088638 O\n0.914444 0.147836 0.411362 O\n0.496919 0.263526 0.411362 O\n0.013526 0.746919 0.911362 O\n0.897836 0.164444 0.911361 O\n0.835556 0.986474 0.088637 O\n0.431941 0.737406 0.881865 O\n0.071793 0.892512 0.697300 O\n0.554788 0.875508 0.197300 O\n0.107488 0.374492 0.302699 O\n0.195212 0.928208 0.302699 O\n0.678207 0.445212 0.802698 O\n0.124492 0.357488 0.802699 O\n0.642511 0.321793 0.197300 O\n0.855541 0.568059 0.118134 O\n0.625508 0.804788 0.697300 O\n0.487406 0.681942 0.381865 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-Na-O",
"density": 3.9056543130423242,
"density_atomic": 0.08760457855272576,
"volume": 456.597139793619,
"volume_molar": 6.874230616126428,
"formula_full": "Na2 Mg8 As6 O24",
"formula_reduced": "NaMg4(AsO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 1.8995811225,
"spacegroup": 122
}
]
}