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{
"id": "jvasp-111741",
"created_at": "2022-09-04T14:38:40.871338Z",
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"structure_string": "La1 Ta2 Cu1 Br1 O7\n1.0\n3.917052 0.000000 -0.000000\n0.000000 3.917052 -0.000000\n0.000000 0.000000 11.774711\nLa Ta Cu Br O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.190586 Ta\n0.000000 0.000000 0.809414 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.154215 O\n0.000000 0.500000 0.845785 O\n0.500000 0.000000 0.154215 O\n0.500000 0.000000 0.845785 O\n0.000000 0.000000 0.343570 O\n0.000000 0.000000 0.656429 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Na4 V2 B2 P2 O14\n1.0\n0.000000 5.388947 -0.025106\n6.372298 0.000000 0.000000\n0.000000 -0.400814 -9.062595\nNa V B P O\n4 2 2 2 14\ndirect\n0.766774 -0.001218 0.221207 Na\n0.766774 0.501218 0.221207 Na\n0.233227 0.498783 0.778793 Na\n0.233227 0.001218 0.778793 Na\n0.219954 0.250000 0.335332 V\n0.780047 0.750000 0.664667 V\n0.284735 0.250000 0.076459 B\n0.715266 0.750000 0.923541 B\n0.277226 0.750000 0.438733 P\n0.722775 0.250000 0.561267 P\n0.532872 0.750000 0.802094 O\n0.797514 0.054362 0.655112 O\n0.797514 0.445638 0.655112 O\n0.130448 0.750000 0.580686 O\n0.438602 0.250000 0.526820 O\n0.561399 0.750000 0.473180 O\n0.053597 0.250000 0.148386 O\n0.202488 0.554363 0.344888 O\n0.202488 0.945638 0.344888 O\n0.467129 0.250000 0.197906 O\n0.946404 0.750000 0.851614 O\n0.674346 0.750000 0.063840 O\n0.869553 0.250000 0.419314 O\n0.325655 0.250000 0.936160 O\n",
"nsites": 24,
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"formula_full": "Na4 V2 B2 P2 O14",
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{
"id": "jvasp-44777",
"created_at": "2022-09-04T14:38:12.250727Z",
"updated_at": "2022-09-04T14:38:12.250754Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n6.591472 -0.033692 -0.038344\n0.291756 6.464567 0.017577\n2.336918 0.706834 6.014399\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.157279 0.103474 0.776435 Li\n0.842721 0.896526 0.223567 Li\n0.723568 0.347074 0.895263 Mn\n0.276432 0.652926 0.104738 Mn\n0.230185 0.157053 0.226359 P\n0.813865 0.394366 0.360703 P\n0.186135 0.605634 0.639298 P\n0.769815 0.842947 0.773643 P\n0.499392 0.159255 0.347085 H\n0.500608 0.840745 0.652916 H\n0.984986 0.752744 0.609899 O\n0.282125 0.734642 0.768060 O\n0.637195 0.673751 0.948100 O\n0.331285 0.593085 0.402476 O\n0.921280 0.597949 0.227474 O\n0.078720 0.402051 0.772527 O\n0.834332 0.018878 0.874679 O\n0.362805 0.326249 0.051901 O\n0.717875 0.265358 0.231942 O\n0.015014 0.247256 0.390102 O\n0.165668 0.981122 0.125322 O\n0.352292 0.079226 0.391763 O\n0.668715 0.406914 0.597525 O\n0.647708 0.920774 0.608239 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li2 Mn2 P4 H2 O14",
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{
"id": "jvasp-45761",
"created_at": "2022-09-04T14:37:59.723807Z",
"updated_at": "2022-09-04T14:37:59.723825Z",
"structure_string": "Na4 Lu2 P2 C2 O14\n1.0\n0.000000 5.120378 0.020282\n6.863245 0.000000 0.000000\n0.000000 -0.132196 -9.246463\nNa Lu P C O\n4 2 2 2 14\ndirect\n0.236865 0.007745 0.213643 Na\n0.236865 0.492255 0.213643 Na\n0.763135 0.507746 0.786357 Na\n0.763135 0.992255 0.786357 Na\n0.782652 0.750001 0.367734 Lu\n0.217347 0.250000 0.632266 Lu\n0.698830 0.250000 0.417881 P\n0.301170 0.750001 0.582118 P\n0.727458 0.750001 0.079021 C\n0.272542 0.250000 0.920979 C\n0.467641 0.250000 0.828995 O\n0.196950 0.934764 0.655685 O\n0.196950 0.565237 0.655685 O\n0.788199 0.250000 0.581011 O\n0.606207 0.750001 0.585088 O\n0.393793 0.250000 0.414912 O\n0.959024 0.750001 0.141930 O\n0.803050 0.434764 0.344315 O\n0.803050 0.065236 0.344315 O\n0.532359 0.750001 0.171005 O\n0.040976 0.250000 0.858070 O\n0.308968 0.250000 0.055845 O\n0.211801 0.750001 0.418988 O\n0.691032 0.750001 0.944155 O\n",
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"formula_full": "Na4 Lu2 P2 C2 O14",
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{
"id": "jvasp-44392",
"created_at": "2022-09-04T14:38:12.384043Z",
"updated_at": "2022-09-04T14:38:12.384077Z",
"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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"density_atomic": 0.07531806713559662,
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"formula_full": "Na4 Mn2 C2 S2 O14",
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{
"id": "jvasp-44453",
"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
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"elements": [
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"density_atomic": 0.09002467851253498,
"volume": 266.5935651928849,
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{
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"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
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{
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"created_at": "2022-09-04T14:37:58.155538Z",
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"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
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{
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"created_at": "2022-09-04T14:38:00.833508Z",
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"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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"formula_full": "Na4 Ga2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:38:10.614672Z",
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"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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{
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"created_at": "2022-09-04T14:37:29.117321Z",
"updated_at": "2022-09-04T14:37:29.117349Z",
"structure_string": "Li4 V2 As2 C2 O14\n1.0\n0.000000 5.011166 0.017022\n6.526315 0.000000 0.000000\n0.000000 -0.488936 -8.603267\nLi V As C O\n4 2 2 2 14\ndirect\n0.780411 0.489647 0.207378 Li\n0.780411 0.010352 0.207378 Li\n0.219589 0.510352 0.792623 Li\n0.219589 0.989647 0.792623 Li\n0.204544 0.250000 0.332315 V\n0.795456 0.749999 0.667685 V\n0.286857 0.749999 0.415914 As\n0.713143 0.250000 0.584087 As\n0.275042 0.250000 0.048701 C\n0.724959 0.749999 0.951300 C\n0.526676 0.749999 0.842629 O\n0.827205 0.044863 0.693363 O\n0.827205 0.455136 0.693363 O\n0.165386 0.749999 0.600109 O\n0.369363 0.250000 0.554005 O\n0.630637 0.749999 0.445995 O\n0.037263 0.250000 0.104423 O\n0.172795 0.544863 0.306638 O\n0.172795 0.955136 0.306638 O\n0.473325 0.250000 0.157372 O\n0.962737 0.749999 0.895578 O\n0.687721 0.749999 0.095097 O\n0.834614 0.250000 0.399892 O\n0.312280 0.250000 0.904904 O\n",
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"volume": 281.31078044049343,
"volume_molar": 7.058721321325443,
"formula_full": "Li4 V2 As2 C2 O14",
"formula_reduced": "Li2VAsCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.9967175375000004,
"spacegroup": 11
},
{
"id": "jvasp-46819",
"created_at": "2022-09-04T14:38:05.761484Z",
"updated_at": "2022-09-04T14:38:05.761514Z",
"structure_string": "Na4 P2 Ru2 C2 O14\n1.0\n0.000000 5.146624 0.027932\n6.513640 0.000000 0.000000\n0.000000 -0.234163 -9.015051\nNa P Ru C O\n4 2 2 2 14\ndirect\n0.758910 0.989593 0.239895 Na\n0.758910 0.510407 0.239895 Na\n0.241090 0.489593 0.760105 Na\n0.241090 0.010407 0.760105 Na\n0.290520 0.750000 0.417612 P\n0.709480 0.250000 0.582388 P\n0.211373 0.250000 0.343610 Ru\n0.788627 0.750000 0.656390 Ru\n0.289161 0.250000 0.071503 C\n0.710839 0.750000 0.928497 C\n0.522916 0.750000 0.823475 O\n0.797989 0.061271 0.676223 O\n0.797989 0.438729 0.676223 O\n0.160378 0.750000 0.569875 O\n0.407866 0.250000 0.559248 O\n0.592134 0.750000 0.440752 O\n0.058061 0.250000 0.130892 O\n0.202011 0.561271 0.323777 O\n0.202011 0.938729 0.323777 O\n0.477084 0.250000 0.176525 O\n0.941939 0.750000 0.869108 O\n0.670862 0.750000 0.063673 O\n0.839622 0.250000 0.430125 O\n0.329138 0.250000 0.936327 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"P",
"Ru",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Ru",
"density": 3.3195234070435014,
"density_atomic": 0.07942515811290413,
"volume": 302.1712587072678,
"volume_molar": 7.582157723173093,
"formula_full": "Na4 P2 Ru2 C2 O14",
"formula_reduced": "Na2PRuCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.797047375,
"spacegroup": 11
}
]
}