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{
"id": "jvasp-46827",
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"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
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{
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"updated_at": "2022-09-04T14:38:11.528943Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347798 0.000000 -0.000000\n-1.673900 2.899265 -0.000001\n-0.000000 -0.000005 37.898862\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333351 0.666705 0.707753 Te\n0.333353 0.666707 0.607182 Te\n0.333311 0.666621 0.093929 Mo\n0.333311 0.666623 0.469646 W\n0.666686 0.333372 0.281815 W\n0.666689 0.333377 0.657553 W\n0.333352 0.666704 0.325961 Se\n0.666648 0.333294 0.050121 Se\n0.666646 0.333291 0.137856 Se\n0.333351 0.666703 0.237637 Se\n0.666648 0.333293 0.429470 S\n0.666647 0.333291 0.509824 S\n",
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{
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"structure_string": "Li3 Fe1 P2 H1 O8\n1.0\n4.965031 0.102003 0.044149\n-2.002752 4.621724 0.000074\n-0.008986 -0.094976 6.170356\nLi Fe P H O\n3 1 2 1 8\ndirect\n0.622271 0.221007 0.755393 Li\n-0.000001 -0.000000 0.500000 Li\n0.377727 0.778991 0.244607 Li\n0.000000 0.000000 0.000000 Fe\n0.640166 0.360423 0.245810 P\n0.359832 0.639575 0.754190 P\n-0.000001 0.499999 0.500000 H\n0.760866 0.249437 0.049176 O\n0.782202 0.294793 0.457685 O\n0.308308 0.191277 0.262661 O\n0.275675 0.310744 0.762128 O\n0.724323 0.689254 0.237872 O\n0.691691 0.808720 0.737339 O\n0.217796 0.705205 0.542316 O\n0.239133 0.750561 0.950824 O\n",
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{
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.346251 0.000000 0.000000\n-1.673126 2.897936 -0.000007\n0.000000 -0.000085 36.185891\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666655 0.333309 0.414793 Te\n0.666667 0.333334 0.520350 Te\n0.666685 0.333370 0.275164 Mo\n0.333318 0.666638 0.099595 W\n0.333327 0.666657 0.467583 W\n0.666668 0.333338 0.660590 W\n0.333347 0.666699 0.321242 Se\n0.333330 0.666662 0.706792 Se\n0.333354 0.666710 0.229098 Se\n0.333345 0.666692 0.614312 Se\n0.666642 0.333284 0.057525 S\n0.666662 0.333325 0.141702 S\n",
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{
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"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n0.000000 4.695802 -0.010845\n5.982753 0.000000 0.000000\n0.000000 -0.016414 -10.329699\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.515518 0.250000 0.221773 V\n0.484483 0.750000 0.778227 V\n0.025158 0.750000 0.276851 Fe\n0.974842 0.250000 0.723149 Fe\n0.423936 0.250000 0.909569 P\n0.917236 0.750000 0.595976 P\n0.082765 0.250000 0.404023 P\n0.576065 0.750000 0.090431 P\n0.292192 0.042319 0.838162 O\n0.292192 0.457681 0.838162 O\n0.777125 0.546595 0.668875 O\n0.777125 0.953405 0.668875 O\n0.244132 0.750000 0.599606 O\n0.205239 0.250000 0.542552 O\n0.794761 0.750000 0.457448 O\n0.250859 0.750000 0.087731 O\n0.222875 0.046595 0.331125 O\n0.222875 0.453405 0.331125 O\n0.707808 0.542319 0.161837 O\n0.707808 0.957681 0.161837 O\n0.749141 0.250000 0.912268 O\n0.289004 0.250000 0.047665 O\n0.755868 0.250000 0.400394 O\n0.710997 0.750000 0.952334 O\n",
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"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n5.696647 -0.015190 0.056707\n2.788546 4.967183 0.059999\n0.129287 0.065771 9.388334\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.324579 0.324669 0.892056 Li\n0.022906 0.022672 0.994469 Li\n0.016709 0.016181 0.496181 Li\n0.656086 0.656313 0.401854 Li\n0.660322 0.162469 0.212488 Ti\n0.161970 0.660351 0.212467 Ti\n0.832526 0.832619 0.709980 Ti\n0.828471 0.341361 0.713361 Co\n0.341518 0.828288 0.713365 Co\n0.174748 0.174680 0.212958 Co\n0.332012 0.331958 0.489640 Ni\n0.664404 0.664441 0.981674 Ni\n0.838102 0.838209 0.099550 O\n0.836721 0.336390 0.103026 O\n0.664584 0.664323 0.604333 O\n0.511786 0.953363 0.842546 O\n0.953336 0.511829 0.842536 O\n0.166935 0.166712 0.608289 O\n0.030685 0.471836 0.342285 O\n0.473861 0.474102 0.343705 O\n0.166005 0.675835 0.599582 O\n0.003179 0.003122 0.811460 O\n0.002832 0.002947 0.311110 O\n0.338682 0.338604 0.096492 O\n0.513145 0.513088 0.827508 O\n0.676138 0.165782 0.599541 O\n0.471675 0.030942 0.342325 O\n0.336409 0.836607 0.103062 O\n",
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"created_at": "2022-09-04T14:38:10.826541Z",
"updated_at": "2022-09-04T14:38:10.826566Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n7.440554 -0.036316 -0.013273\n3.688827 6.461866 -0.013273\n3.698956 2.135594 6.040369\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.625000 0.124999 0.625001 Sr\n0.125000 0.625000 0.625001 Sr\n0.625000 0.625000 0.125001 Li\n0.625000 0.624999 0.625001 Li\n0.625000 0.124999 0.125000 Ta\n0.125000 0.625000 0.125000 Ta\n0.125000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.813255 0.813255 0.186746 O\n0.809422 0.189411 0.806078 O\n0.809421 0.189411 0.195090 O\n0.189412 0.809421 0.806078 O\n0.196753 0.196752 0.803248 O\n0.436744 0.436744 0.063256 O\n0.189412 0.809421 0.195090 O\n0.440579 0.060588 0.054911 O\n0.060588 0.440579 0.443923 O\n0.053248 0.053247 0.446753 O\n0.060588 0.440579 0.054911 O\n0.440579 0.060588 0.443923 O\n0.724146 0.724145 0.775855 F\n0.525854 0.525854 0.474146 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.507131191764485,
"density_atomic": 0.0754316704501892,
"volume": 291.65468388410613,
"volume_molar": 7.983570725742685,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 2.7751741811363635,
"spacegroup": 74
}
]
}