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{
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{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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{
"id": "jvasp-45139",
"created_at": "2022-09-04T14:38:33.770286Z",
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"structure_string": "Na6 Mn2 As2 C2 O14\n1.0\n0.000000 5.174364 -0.030519\n6.893665 0.000000 0.000000\n0.000000 0.009540 -9.214777\nNa Mn As C O\n6 2 2 2 14\ndirect\n0.239741 0.749999 0.081229 Na\n0.755060 0.001701 0.250237 Na\n0.755060 0.498299 0.250237 Na\n0.244939 0.501701 0.749763 Na\n0.244939 -0.001701 0.749763 Na\n0.760258 0.250000 0.918771 Na\n0.222968 0.250000 0.354005 Mn\n0.777031 0.749999 0.645995 Mn\n0.694395 0.250000 0.588012 As\n0.305604 0.749999 0.411989 As\n0.264531 0.250000 0.056380 C\n0.735468 0.749999 0.943621 C\n0.529171 0.749999 0.863947 O\n0.777686 0.053035 0.693253 O\n0.777686 0.446965 0.693253 O\n0.361382 0.250000 0.567635 O\n0.173939 0.749999 0.583446 O\n0.826061 0.250000 0.416554 O\n0.716399 0.749999 0.084053 O\n0.222313 0.553034 0.306747 O\n0.222313 0.946965 0.306747 O\n0.470828 0.250000 0.136054 O\n0.038405 0.250000 0.118752 O\n0.961594 0.749999 0.881248 O\n0.638617 0.749999 0.432366 O\n0.283600 0.250000 0.915947 O\n",
"nsites": 26,
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"density_atomic": 0.07910137242804145,
"volume": 328.69214783412525,
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"formula_full": "Na6 Mn2 As2 C2 O14",
"formula_reduced": "Na3MnAsCO7",
"formula_anonymous": "ABCD3E7",
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{
"id": "jvasp-44599",
"created_at": "2022-09-04T14:38:33.914847Z",
"updated_at": "2022-09-04T14:38:33.914878Z",
"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
"nsites": 26,
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"formula_full": "Na6 Mn2 B2 S2 O14",
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{
"id": "jvasp-44418",
"created_at": "2022-09-04T14:36:12.537845Z",
"updated_at": "2022-09-04T14:36:12.537874Z",
"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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"formula_full": "Na6 Cr2 B2 As2 O14",
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{
"id": "jvasp-43039",
"created_at": "2022-09-04T14:38:05.272309Z",
"updated_at": "2022-09-04T14:38:05.272334Z",
"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
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"formula_full": "Li6 Cr2 Si2 C2 O14",
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{
"id": "jvasp-44521",
"created_at": "2022-09-04T14:38:09.016542Z",
"updated_at": "2022-09-04T14:38:09.016570Z",
"structure_string": "Na6 Si2 Sb2 C2 O14\n1.0\n0.000000 5.101285 0.065533\n6.965473 0.000000 0.000000\n0.000000 -0.293989 -9.503617\nNa Si Sb C O\n6 2 2 2 14\ndirect\n0.783960 0.250000 0.096326 Na\n0.248068 0.001881 0.249975 Na\n0.248068 0.498119 0.249975 Na\n0.751931 0.501881 0.750026 Na\n0.751931 0.998119 0.750026 Na\n0.216039 0.750000 0.903675 Na\n0.720217 0.250000 0.407635 Si\n0.279782 0.750000 0.592366 Si\n0.246565 0.250000 0.635979 Sb\n0.753434 0.750000 0.364021 Sb\n0.723763 0.750000 0.049914 C\n0.276236 0.250000 0.950086 C\n0.507452 0.250000 0.899956 O\n0.188975 0.937570 0.682947 O\n0.188975 0.562429 0.682947 O\n0.603488 0.750000 0.582223 O\n0.854808 0.250000 0.572175 O\n0.145191 0.750000 0.427826 O\n0.247666 0.250000 0.084803 O\n0.811024 0.437570 0.317053 O\n0.811024 0.062429 0.317053 O\n0.492546 0.750000 0.100045 O\n0.933572 0.750000 0.134854 O\n0.066427 0.250000 0.865147 O\n0.396511 0.250000 0.417777 O\n0.752333 0.750000 0.915198 O\n",
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{
"id": "jvasp-44558",
"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
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{
"id": "jvasp-46772",
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"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 4.868063 0.115448\n6.193759 0.000000 0.000000\n0.000000 -0.355020 -8.696046\nLi V P C O\n6 2 2 2 14\ndirect\n0.678474 0.410708 0.872992 Li\n0.196379 0.428299 0.685366 Li\n0.733639 0.714882 0.634396 Li\n0.266360 0.214882 0.365605 Li\n0.803621 0.928300 0.314634 Li\n0.321525 0.910708 0.127008 Li\n0.245025 0.965846 0.761438 V\n0.754975 0.465846 0.238563 V\n0.294550 0.707357 0.423541 P\n0.705449 0.207357 0.576459 P\n0.791863 0.803834 0.976028 C\n0.208136 0.303834 0.023972 C\n0.378687 0.261052 0.140291 O\n0.139021 0.511500 0.353952 O\n0.194064 0.911561 0.335154 O\n0.737997 0.212598 0.399282 O\n0.609331 0.681823 0.405518 O\n0.390668 0.181823 0.594482 O\n0.047164 0.850073 0.959039 O\n0.805935 0.411561 0.664846 O\n0.860978 0.011500 0.646048 O\n0.621313 0.761052 0.859709 O\n0.297576 0.290462 0.884787 O\n0.702424 0.790462 0.115214 O\n0.262002 0.712599 0.600719 O\n-0.047164 0.350073 0.040961 O\n",
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{
"id": "jvasp-44529",
"created_at": "2022-09-04T14:38:12.664699Z",
"updated_at": "2022-09-04T14:38:12.664726Z",
"structure_string": "Li6 Cr2 B2 As2 O14\n1.0\n0.000000 5.052467 0.030568\n6.435294 0.000000 0.000000\n0.000000 -0.748896 -8.446535\nLi Cr B As O\n6 2 2 2 14\ndirect\n0.236027 0.750000 0.094379 Li\n0.745643 0.009435 0.227707 Li\n0.745643 0.490564 0.227707 Li\n0.254356 0.509435 0.772292 Li\n0.254356 0.990564 0.772292 Li\n0.763973 0.250000 0.905620 Li\n0.209278 0.250000 0.309328 Cr\n0.790722 0.750000 0.690671 Cr\n0.701637 0.750000 0.965770 B\n0.298362 0.250000 0.034229 B\n0.273557 0.750000 0.422378 As\n0.726443 0.250000 0.577621 As\n0.509034 0.750000 0.834893 O\n0.826934 0.053263 0.708259 O\n0.826934 0.446737 0.708259 O\n0.386825 0.250000 0.530966 O\n0.139974 0.750000 0.600054 O\n0.860026 0.250000 0.399945 O\n0.634779 0.750000 0.116387 O\n0.173066 0.553263 0.291740 O\n0.173066 0.946736 0.291740 O\n0.490966 0.250000 0.165106 O\n0.040346 0.250000 0.082585 O\n0.959654 0.750000 0.917414 O\n0.613174 0.750000 0.469033 O\n0.365220 0.250000 0.883612 O\n",
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"formula_full": "Li6 Cr2 B2 As2 O14",
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},
{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
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"formula_full": "Na6 Co2 Si2 C2 O14",
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{
"id": "jvasp-45228",
"created_at": "2022-09-04T14:38:04.749053Z",
"updated_at": "2022-09-04T14:38:04.749085Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.274307 -0.008791\n6.590338 0.000000 0.000000\n0.000000 -0.072664 -8.908998\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.999623 0.514201 0.998992 Na\n0.561190 0.765928 0.838043 Na\n0.500785 0.512277 0.501155 Na\n0.499216 0.012277 0.498845 Na\n0.438811 0.265928 0.161957 Na\n0.000378 0.014200 0.001008 Na\n0.970908 0.262407 0.703443 Fe\n0.029093 0.762407 0.296557 Fe\n0.984055 0.263433 0.343839 P\n0.015947 0.763434 0.656162 P\n0.502371 0.263000 0.845329 C\n0.497631 0.763000 0.154671 C\n0.075980 0.450542 0.251772 O\n0.078992 0.075755 0.253681 O\n0.437550 0.760982 0.294640 O\n0.695639 0.262528 0.362617 O\n0.121631 0.266294 0.500071 O\n0.878370 0.766294 0.499929 O\n0.679249 0.263664 0.947999 O\n0.562451 0.260982 0.705360 O\n0.921009 0.575755 0.746319 O\n0.924022 0.950542 0.748228 O\n0.264407 0.264392 0.885885 O\n0.735594 0.764392 0.114115 O\n0.304362 0.762529 0.637383 O\n0.320753 0.763664 0.052001 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 3.000616653965526,
"density_atomic": 0.08395865808127094,
"volume": 309.67622153789455,
"volume_molar": 7.1727453697159405,
"formula_full": "Na6 Fe2 P2 C2 O14",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.4214948076923086,
"spacegroup": 11
},
{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Si",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-Si",
"density": 2.99720863419955,
"density_atomic": 0.08501648910973938,
"volume": 305.8230264771246,
"volume_molar": 7.083497358055582,
"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.497867487798409,
"spacegroup": 11
}
]
}