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{
"id": "jvasp-45075",
"created_at": "2022-09-04T14:38:02.167326Z",
"updated_at": "2022-09-04T14:38:02.167341Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n0.000000 4.703187 0.007407\n6.855676 0.000000 0.000000\n0.000000 -0.030831 -8.064378\nLi Be P C O\n6 2 2 2 14\ndirect\n0.057482 0.527023 0.038490 Li\n0.396319 0.238601 0.808006 Li\n0.441648 0.401721 0.443123 Li\n0.558353 0.901722 0.556877 Li\n0.603682 0.738601 0.191994 Li\n0.942519 0.027022 0.961509 Li\n0.046868 0.689302 0.712505 Be\n0.953133 0.189302 0.287495 Be\n0.049664 0.768670 0.360011 P\n0.950336 0.268670 0.639989 P\n0.543616 0.713980 0.870169 C\n0.456385 0.213979 0.129831 C\n0.937279 0.600898 0.253639 O\n0.931831 0.954602 0.270127 O\n0.609053 0.261817 0.257271 O\n0.374589 0.766007 0.376240 O\n0.922770 0.766497 0.538770 O\n0.077231 0.266497 0.461230 O\n0.430072 0.638413 0.998653 O\n0.390948 0.761817 0.742729 O\n0.068170 0.454602 0.729873 O\n0.062722 0.100898 0.746361 O\n0.820475 0.747076 0.870925 O\n0.179526 0.247075 0.129075 O\n0.625412 0.266007 0.623760 O\n0.569928 0.138413 0.001347 O\n",
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{
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"structure_string": "Li6 Cr2 Si2 B2 O14\n1.0\n0.000000 5.054238 0.047184\n6.243640 0.000000 0.000000\n0.000000 -0.782266 -8.237056\nLi Cr Si B O\n6 2 2 2 14\ndirect\n0.234594 0.750000 0.102463 Li\n0.740214 0.002810 0.246457 Li\n0.740214 0.497190 0.246457 Li\n0.259786 0.502810 0.753544 Li\n0.259786 0.997190 0.753544 Li\n0.765406 0.250000 0.897538 Li\n0.202429 0.250000 0.314326 Cr\n0.797571 0.750000 0.685675 Cr\n0.727209 0.250000 0.572587 Si\n0.272791 0.750000 0.427414 Si\n0.295584 0.250000 0.034770 B\n0.704416 0.750000 0.965231 B\n0.516573 0.750000 0.826456 O\n0.817737 0.051131 0.697160 O\n0.817737 0.448869 0.697160 O\n0.403438 0.250000 0.522474 O\n0.128651 0.750000 0.594056 O\n0.871349 0.250000 0.405945 O\n0.631705 0.750000 0.117142 O\n0.182263 0.551131 0.302841 O\n0.182263 0.948869 0.302841 O\n0.483426 0.250000 0.173545 O\n0.037481 0.250000 0.081352 O\n0.962519 0.750000 0.918649 O\n0.596561 0.750000 0.477527 O\n0.368295 0.250000 0.882859 O\n",
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{
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"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
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{
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"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
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{
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"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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"structure_string": "Ba1 Sr1 Nd1 Cu3 O7\n1.0\n3.813453 0.000000 0.000000\n0.000000 3.938505 0.000000\n-0.000000 0.000000 11.652193\nBa Sr Nd Cu O\n1 1 1 3 7\ndirect\n0.500000 0.499999 0.177785 Ba\n0.500000 0.499999 0.818964 Sr\n0.500000 0.499999 0.503615 Nd\n0.000000 0.000000 0.348755 Cu\n0.000000 0.000000 0.658241 Cu\n0.000000 0.000000 0.995775 Cu\n0.000000 0.000000 0.156321 O\n0.000000 0.000000 0.836458 O\n0.500000 0.000000 0.374445 O\n-0.000000 0.499999 0.371518 O\n0.500000 0.000000 0.633440 O\n-0.000000 0.499999 0.638373 O\n-0.000000 0.499999 0.986308 O\n",
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"created_at": "2022-09-04T14:36:12.537845Z",
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"structure_string": "Na6 Cr2 B2 As2 O14\n1.0\n0.000000 5.292365 0.003841\n6.651097 0.000000 0.000000\n0.000000 -0.283148 -9.045622\nNa Cr B As O\n6 2 2 2 14\ndirect\n0.236397 0.750000 0.072923 Na\n0.752992 0.998641 0.246329 Na\n0.752992 0.501360 0.246329 Na\n0.247008 0.498640 0.753671 Na\n0.247008 0.001360 0.753671 Na\n0.763603 0.250000 0.927077 Na\n0.219289 0.250000 0.327139 Cr\n0.780711 0.750000 0.672861 Cr\n0.720765 0.750000 0.936032 B\n0.279235 0.250000 0.063968 B\n0.286117 0.750000 0.423829 As\n0.713883 0.250000 0.576171 As\n0.526027 0.750000 0.826484 O\n0.791129 0.051665 0.691749 O\n0.791129 0.448335 0.691749 O\n0.391785 0.250000 0.533758 O\n0.127289 0.750000 0.584780 O\n0.872711 0.250000 0.415220 O\n0.685495 0.750000 0.082185 O\n0.208872 0.551665 0.308251 O\n0.208872 0.948336 0.308251 O\n0.473973 0.250000 0.173516 O\n0.042518 0.250000 0.130511 O\n0.957483 0.750000 0.869489 O\n0.608216 0.750000 0.466242 O\n0.314505 0.250000 0.917815 O\n",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.754066 -0.000000 0.000000\n0.000000 3.897642 0.000000\n-0.000000 0.000000 11.545735\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.180308 Ba\n0.500000 0.500000 0.817979 Sr\n0.500000 0.500000 0.503892 Er\n0.000000 0.000000 0.356703 Cu\n0.000000 0.000000 0.651374 Cu\n0.000000 0.000000 0.995068 Cu\n0.000000 0.000000 0.157806 O\n0.000000 0.000000 0.833194 O\n0.500000 0.000000 0.384498 O\n0.500000 0.000000 0.622827 O\n-0.000000 0.500000 0.381510 O\n-0.000000 0.500000 0.628467 O\n-0.000000 0.500000 0.986370 O\n",
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"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.571960 -0.000000 0.000000\n0.000000 5.134813 0.050044\n-0.000000 -0.009149 9.008351\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.499873 0.248403 0.262696 Na\n-0.000127 0.751596 0.737304 Na\n0.500127 0.751596 0.737304 Na\n0.000127 0.248403 0.262696 Na\n0.750000 0.234228 0.917761 Na\n0.250000 0.765771 0.082238 Na\n0.250000 0.221353 0.645180 Fe\n0.750000 0.778646 0.354820 Fe\n0.250000 0.701141 0.412867 P\n0.750000 0.298858 0.587132 P\n0.250000 0.272226 0.941203 C\n0.750000 0.727773 0.058797 C\n0.250000 0.837408 0.564621 O\n0.750000 0.162591 0.435379 O\n0.561387 0.222201 0.683239 O\n0.061387 0.777799 0.316760 O\n0.438613 0.777799 0.316760 O\n0.938613 0.222201 0.683239 O\n0.250000 0.047127 0.875297 O\n0.250000 0.283938 0.084829 O\n0.750000 0.516301 0.139293 O\n0.250000 0.483698 0.860707 O\n0.750000 0.952872 0.124703 O\n0.250000 0.399646 0.437217 O\n0.750000 0.716061 0.915170 O\n0.750000 0.600353 0.562782 O\n",
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"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "C-K-O-P-Sr",
"density": 2.8433562452191223,
"density_atomic": 0.06185139829439443,
"volume": 420.3623639395776,
"volume_molar": 9.736466637886481,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.946250793076923,
"spacegroup": 11
},
{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
"updated_at": "2022-09-04T14:38:40.459584Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.890150876512105,
"density_atomic": 0.09767551816387228,
"volume": 266.18747961366586,
"volume_molar": 6.165455656858177,
"formula_full": "Li6 Fe2 P2 C2 O14",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.812005038461539,
"spacegroup": 31
}
]
}