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"structure_string": "Mn6 Se6 O20\n1.0\n6.465604 0.000000 2.381019\n2.351568 6.920461 3.583478\n0.165730 -0.135313 9.519075\nMn Se O\n6 6 20\ndirect\n0.000001 0.499999 0.000000 Mn\n0.500001 0.499999 0.000000 Mn\n0.621749 0.839970 0.916532 Mn\n0.378250 0.160031 0.083467 Mn\n-0.000000 0.000001 0.500000 Mn\n0.500000 0.000001 0.500000 Mn\n0.882650 0.071327 0.163372 Se\n0.872345 0.585503 0.669806 Se\n0.127655 0.414498 0.330193 Se\n0.519361 0.296950 0.664329 Se\n0.480639 0.703051 0.335671 Se\n0.117350 0.928673 0.836628 Se\n0.937774 0.501850 0.215272 O\n0.062225 0.498151 0.784727 O\n0.654895 0.498151 0.784727 O\n0.345105 0.501850 0.215273 O\n0.704768 0.574719 0.015743 O\n0.397542 0.214614 0.588709 O\n0.200865 0.785386 0.411291 O\n0.947437 0.784181 0.925162 O\n0.656781 0.215819 0.074838 O\n0.052563 0.215819 0.074838 O\n0.343218 0.784181 0.925161 O\n0.491045 0.879507 0.138406 O\n0.508957 0.120493 0.861593 O\n0.748319 0.830006 0.673354 O\n0.251680 0.169995 0.326646 O\n0.221668 0.910622 0.646042 O\n0.778331 0.089378 0.353959 O\n0.295231 0.425281 0.984256 O\n0.799134 0.214614 0.588709 O\n0.602458 0.785386 0.411292 O\n",
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"structure_string": "B6 C20 N6\n1.0\n5.010760 0.000000 0.000000\n0.000000 6.675301 -0.000000\n0.000000 -0.000000 8.664307\nB C N\n6 20 6\ndirect\n0.500000 0.250000 0.343600 B\n0.500000 0.750000 0.656400 B\n0.500000 0.750000 0.995625 B\n0.000000 0.250000 0.507364 B\n0.500000 0.250000 0.004375 B\n0.000000 0.750000 0.492637 B\n0.759077 0.250000 0.088908 C\n0.000000 0.750000 0.163210 C\n0.759024 0.250000 0.252698 C\n0.500000 0.250000 0.835991 C\n0.240976 0.750000 0.747303 C\n0.000000 0.750000 0.666482 C\n0.240923 0.250000 0.088908 C\n0.500000 0.750000 0.164010 C\n0.254815 0.750000 0.404676 C\n0.254815 0.250000 0.595324 C\n0.745185 0.250000 0.595324 C\n0.240923 0.750000 0.911093 C\n0.000000 0.250000 0.836790 C\n0.000000 0.250000 0.333518 C\n0.240976 0.250000 0.252698 C\n0.000000 0.750000 0.996399 C\n0.759024 0.750000 0.747303 C\n0.759077 0.750000 0.911093 C\n0.000000 0.250000 0.003601 C\n0.745185 0.750000 0.404676 C\n0.748626 0.750000 0.245850 N\n0.500000 0.750000 0.481613 N\n0.500000 0.250000 0.518388 N\n0.251374 0.250000 0.754150 N\n0.251374 0.750000 0.245850 N\n0.748626 0.250000 0.754150 N\n",
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{
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"structure_string": "V10 Si3 Ge3\n1.0\n7.081371 -0.002399 6.294962\n5.638036 4.287014 0.813439\n-0.001418 0.004213 7.108400\nV Si Ge\n10 3 3\ndirect\n0.769014 0.422648 0.577351 V\n0.229583 0.579498 0.420500 V\n0.729639 0.924693 0.075305 V\n0.267932 0.073662 0.926337 V\n0.924695 0.729636 0.270362 V\n0.073664 0.267931 0.732068 V\n0.422650 0.769012 0.230986 V\n0.579500 0.229582 0.770417 V\n0.754156 0.250170 0.245844 V\n0.250172 0.754155 0.749828 V\n0.665528 0.665526 0.334473 Si\n0.164404 0.834710 0.165288 Si\n0.834712 0.164402 0.835597 Si\n0.249776 0.249776 0.250224 Ge\n0.749777 0.749775 0.750223 Ge\n0.334810 0.334809 0.665190 Ge\n",
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"structure_string": "Tb10 Si3 Sb3\n1.0\n8.742918 0.000000 0.000000\n-4.371460 7.571589 0.000000\n-0.000000 -0.000000 6.348959\nTb Si Sb\n10 3 3\ndirect\n0.757770 -0.000000 -0.000000 Tb\n0.000000 0.757770 -0.000000 Tb\n0.242230 0.242230 -0.000000 Tb\n0.244000 -0.000000 0.500000 Tb\n0.000000 0.244000 0.500000 Tb\n0.756001 0.756001 0.500000 Tb\n0.333333 0.666667 0.260102 Tb\n0.666667 0.333333 0.260102 Tb\n0.666667 0.333333 0.739898 Tb\n0.333333 0.666667 0.739898 Tb\n0.611934 -0.000000 0.500000 Si\n0.000000 0.611934 0.500000 Si\n0.388066 0.388066 0.500000 Si\n0.394323 -0.000000 -0.000000 Sb\n0.000000 0.394323 -0.000000 Sb\n0.605677 0.605677 -0.000000 Sb\n",
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"structure_string": "Nd10 Si3 Ge3\n1.0\n8.796014 0.000000 0.000000\n-4.398007 7.617572 0.000000\n-0.000000 -0.000000 6.674343\nNd Si Ge\n10 3 3\ndirect\n0.666666 0.333333 0.752700 Nd\n0.333333 0.666667 0.752700 Nd\n0.333333 0.666667 0.247300 Nd\n0.666666 0.333333 0.247300 Nd\n0.752647 0.752647 0.500000 Nd\n0.247352 -0.000000 0.500000 Nd\n-0.000000 0.247352 0.500000 Nd\n0.246035 0.246035 -0.000000 Nd\n0.753965 -0.000000 -0.000000 Nd\n-0.000000 0.753965 -0.000000 Nd\n0.607731 0.607732 -0.000000 Si\n0.392268 -0.000000 -0.000000 Si\n-0.000000 0.392268 -0.000000 Si\n0.391918 0.391918 0.500000 Ge\n0.608081 -0.000000 0.500000 Ge\n-0.000000 0.608082 0.500000 Ge\n",
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{
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"structure_string": "Ca3 Ga3 Ge3 O14\n1.0\n8.165438 -0.000000 0.000000\n-4.082719 7.071477 0.000000\n-0.000000 -0.000000 5.034037\nCa Ga Ge O\n3 3 3 14\ndirect\n0.579290 0.000000 -0.000000 Ca\n0.000000 0.579290 -0.000000 Ca\n0.420711 0.420711 -0.000000 Ca\n0.240860 0.000000 0.500000 Ga\n0.000000 0.240861 0.500000 Ga\n0.759140 0.759140 0.500000 Ga\n0.333333 0.666667 0.542682 Ge\n0.666667 0.333333 0.457319 Ge\n0.000000 0.000000 0.000000 Ge\n0.860363 0.075345 0.769566 O\n0.924655 0.785018 0.769566 O\n0.075345 0.860363 0.230435 O\n0.214983 0.139638 0.769566 O\n0.785018 0.924655 0.230435 O\n0.139638 0.214983 0.230435 O\n0.145714 0.463540 0.700403 O\n0.317827 0.854286 0.700403 O\n0.682173 0.536460 0.299598 O\n0.333333 0.666667 0.197111 O\n0.854286 0.317827 0.299598 O\n0.463540 0.145714 0.299598 O\n0.536460 0.682173 0.700403 O\n0.666667 0.333333 0.802889 O\n",
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"structure_string": "Li6 Mn6 O6 F10\n1.0\n5.125403 0.001523 2.710348\n-1.927182 9.762333 -2.550601\n0.073931 -0.000626 6.059675\nLi Mn O F\n6 6 6 10\ndirect\n0.183644 0.568078 0.199397 Li\n0.676767 0.065978 0.713250 Li\n0.883531 0.613783 0.843712 Li\n0.379674 0.110865 0.351545 Li\n-0.001223 0.014926 0.018763 Li\n0.503686 0.517810 0.511802 Li\n0.937107 0.311824 0.438007 Mn\n0.921320 0.307421 0.944226 Mn\n0.422157 0.807593 0.443976 Mn\n0.437763 0.812324 0.937055 Mn\n0.441972 0.307481 0.944237 Mn\n0.942288 0.808081 0.442234 Mn\n0.078836 0.695984 0.532235 O\n0.577441 0.196684 0.041542 O\n0.310377 0.903881 0.279971 O\n0.567880 0.720978 0.590635 O\n0.071190 0.216804 0.075013 O\n0.804722 0.408499 0.798664 O\n0.315840 0.450591 0.307970 F\n0.301553 0.429493 0.826731 F\n0.799895 0.931269 0.335396 F\n0.557019 0.685543 0.041491 F\n0.052126 0.174305 0.562569 F\n0.088212 0.685737 0.038099 F\n0.560454 0.174183 0.561941 F\n0.826866 0.450109 0.306888 F\n0.320163 0.939891 0.829920 F\n0.788737 0.939869 0.832727 F\n",
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},
{
"id": "jvasp-47439",
"created_at": "2022-09-04T14:38:10.741945Z",
"updated_at": "2022-09-04T14:38:10.741974Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.719584 0.015963 0.007361\n-2.630843 5.180621 0.009279\n-2.858246 -1.784052 4.829132\nLi Mn O F\n3 3 5 3\ndirect\n0.007562 0.027923 0.991046 Li\n0.242073 0.619379 0.871744 Li\n0.499196 0.226704 0.754185 Li\n0.750889 0.130749 0.383031 Mn\n0.749243 0.612296 0.389238 Mn\n0.248296 0.625854 0.373981 Mn\n0.755022 0.383740 0.595900 O\n0.301630 0.425407 0.161253 O\n0.715553 0.871721 0.576715 O\n0.783331 0.376595 0.176305 O\n0.197240 0.827517 0.586919 O\n0.264609 0.380514 0.647267 F\n0.239455 0.870135 0.100070 F\n0.745890 0.871462 0.142343 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.732522101447344,
"density_atomic": 0.09753881169274345,
"volume": 143.5326077592716,
"volume_molar": 6.174096911258584,
"formula_full": "Li3 Mn3 O5 F3",
"formula_reduced": "Li3Mn3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy_above_hull": 2.1685007194027093,
"spacegroup": 1
},
{
"id": "jvasp-47093",
"created_at": "2022-09-04T14:38:10.535215Z",
"updated_at": "2022-09-04T14:38:10.535241Z",
"structure_string": "Li3 V3 O5 F3\n1.0\n-0.004083 4.142378 4.142378\n4.150464 -0.001952 4.140386\n4.150464 4.140386 -0.001952\nLi V O F\n3 3 5 3\ndirect\n0.266296 0.249528 0.249528 Li\n0.132758 0.620795 0.620795 Li\n0.622136 0.622577 0.622577 Li\n0.986250 0.007305 0.007305 V\n0.619451 0.622697 0.110411 V\n0.619451 0.110411 0.622697 V\n0.408301 0.381360 0.381360 O\n0.864589 0.887307 0.382038 O\n0.864589 0.382038 0.887307 O\n0.849818 0.882246 0.882246 O\n0.376545 0.877024 0.877024 O\n0.861604 0.378554 0.378554 F\n0.389118 0.854069 0.374087 F\n0.389118 0.374087 0.854069 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.619685189614866,
"density_atomic": 0.09824099840966835,
"volume": 142.50669503194092,
"volume_molar": 6.129966976605292,
"formula_full": "Li3 V3 O5 F3",
"formula_reduced": "Li3V3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy_above_hull": 2.1701286391071437,
"spacegroup": 8
}
]
}