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{
"id": "jvasp-42448",
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"structure_string": "Li3 V4 O3 F9\n1.0\n5.024679 0.002891 0.004824\n-0.216949 5.407413 -0.022067\n-0.119666 -0.660757 7.547821\nLi V O F\n3 4 3 9\ndirect\n0.979554 0.599230 0.219826 Li\n0.513464 0.051120 0.196376 Li\n0.490915 0.930710 0.802865 Li\n0.991416 0.993431 0.501485 V\n0.514600 0.513051 0.496134 V\n0.501686 0.494962 0.992390 V\n0.005509 0.000886 0.994959 V\n0.705227 0.798738 0.054964 O\n0.318789 0.186633 0.959918 O\n0.800522 0.704693 0.446544 O\n0.196789 0.690766 0.917797 F\n0.848757 0.022981 0.750983 F\n0.817719 0.312863 0.088036 F\n0.676834 0.186379 0.416143 F\n0.631329 0.499179 0.746867 F\n0.348848 0.507972 0.248130 F\n0.321138 0.828163 0.581717 F\n0.186590 0.318495 0.554353 F\n0.148786 0.970458 0.251674 F\n",
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{
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"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.398554 0.034157 -0.985384\n-1.048382 5.484273 -0.845413\n0.136343 0.291554 6.660006\nLi Fe O F\n3 4 3 9\ndirect\n0.040885 0.005002 0.032243 Li\n0.820822 0.634150 0.343186 Li\n0.262988 0.590740 0.142613 Li\n0.745740 0.433461 0.840612 Fe\n0.165116 0.353395 0.612685 Fe\n0.596963 0.145836 0.365889 Fe\n0.393159 0.860298 0.661984 Fe\n0.474053 0.584697 0.765779 O\n0.807492 0.355486 0.568805 O\n0.339910 0.121760 0.512609 O\n0.894722 0.669724 0.076438 F\n0.628944 0.095822 0.868230 F\n0.099858 0.333955 0.909118 F\n0.886178 0.147608 0.242414 F\n0.177222 0.612596 0.421868 F\n0.091539 0.853987 0.766227 F\n0.518418 0.406493 0.231613 F\n0.674496 0.867458 0.485797 F\n0.381483 0.927528 0.151905 F\n",
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"structure_string": "Sr6 Sb6 N10\n1.0\n6.060395 -0.030765 -0.897955\n-0.842122 7.304043 -1.374948\n-0.423389 -0.110699 10.314583\nSr Sb N\n6 6 10\ndirect\n0.726914 0.374519 0.537661 Sr\n0.273087 0.625480 0.462339 Sr\n0.734297 0.891317 0.947292 Sr\n0.265704 0.108682 0.052708 Sr\n0.730227 0.811783 0.266651 Sr\n0.269774 0.188215 0.733349 Sr\n0.799910 0.282402 0.226426 Sb\n0.266213 0.081119 0.376016 Sb\n0.200091 0.717596 0.773574 Sb\n0.220456 0.601752 0.083276 Sb\n0.779545 0.398246 0.916724 Sb\n0.733788 0.918880 0.623984 Sb\n0.351968 0.776455 0.977826 N\n-0.000236 0.925074 0.788817 N\n0.000236 0.074926 0.211182 N\n0.709861 0.685250 0.481298 N\n0.290140 0.314749 0.518702 N\n0.882148 0.638247 0.062931 N\n0.117853 0.361752 0.937069 N\n0.444363 0.875986 0.705565 N\n0.555638 0.124013 0.294435 N\n0.648033 0.223543 0.022174 N\n",
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{
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"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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{
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"structure_string": "Sr6 Ga6 N10\n1.0\n5.992450 0.017825 -0.006112\n-0.667785 7.193823 0.006614\n-2.083257 -2.952078 7.952091\nSr Ga N\n6 6 10\ndirect\n0.668093 0.862946 0.873061 Sr\n0.331907 0.137054 0.126938 Sr\n0.183157 0.591191 0.392169 Sr\n0.655501 0.653893 0.201394 Sr\n0.344499 0.346107 0.798605 Sr\n0.816844 0.408809 0.607831 Sr\n0.124726 0.876828 0.716951 Ga\n0.875275 0.123172 0.283049 Ga\n0.908041 0.315486 0.972715 Ga\n0.289840 0.046712 0.432874 Ga\n0.710160 0.953288 0.567125 Ga\n0.091959 0.684514 0.027285 Ga\n0.234994 0.472106 0.095515 N\n0.611487 0.052113 0.380019 N\n0.739102 0.225063 0.107859 N\n0.042834 0.891003 0.223241 N\n0.159173 0.289943 0.474832 N\n0.957167 0.108997 0.776758 N\n0.260899 0.774937 0.892141 N\n0.388514 0.947886 0.619981 N\n0.765006 0.527894 0.904485 N\n0.840828 0.710057 0.525168 N\n",
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{
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"structure_string": "Ca6 Co6 N10\n1.0\n5.351411 0.003036 -1.394483\n-1.180982 6.241620 -2.170040\n-0.050933 0.010609 8.249708\nCa Co N\n6 6 10\ndirect\n0.813686 0.409470 0.610337 Ca\n0.186315 0.590531 0.389664 Ca\n0.658865 0.869401 0.872381 Ca\n0.341136 0.130600 0.127620 Ca\n0.659467 0.666362 0.199811 Ca\n0.340534 0.333639 0.800190 Ca\n0.896321 0.119304 0.288797 Co\n0.313674 0.054003 0.438766 Co\n0.103680 0.880697 0.711204 Co\n0.088035 0.679388 0.026299 Co\n0.911966 0.320613 0.973702 Co\n0.686327 0.945998 0.561235 Co\n0.231465 0.766505 0.882460 N\n0.935519 0.111885 0.777215 N\n0.064482 0.888116 0.222786 N\n0.822778 0.696564 0.511275 N\n0.177223 0.303437 0.488726 N\n0.747475 0.534592 0.903011 N\n0.252526 0.465409 0.096990 N\n0.373480 0.949359 0.625719 N\n0.626521 0.050642 0.374282 N\n0.768536 0.233496 0.117541 N\n",
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"structure_string": "Li5 Ni3 N3\n1.0\n3.223132 -5.582630 -0.000000\n3.223132 5.582630 0.000000\n-0.000000 -0.000000 3.489092\nLi Ni N\n5 3 3\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.737333 0.737333 0.500000 Li\n0.262666 -0.000000 0.500000 Li\n-0.000000 0.262666 0.500000 Li\n0.365907 0.365907 0.000000 Ni\n-0.000000 0.634093 0.000000 Ni\n0.634093 -0.000000 0.000000 Ni\n0.364632 0.364632 0.500000 N\n0.635367 -0.000000 0.500000 N\n-0.000000 0.635367 0.500000 N\n",
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{
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"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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{
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"created_at": "2022-09-04T14:38:45.933164Z",
"updated_at": "2022-09-04T14:38:45.933184Z",
"structure_string": "Sr6 Os6 N10\n1.0\n5.742002 0.017095 -1.542327\n-0.962355 6.609628 -2.517443\n-0.001609 0.013307 9.532106\nSr Os N\n6 6 10\ndirect\n0.820463 0.422961 0.618312 Sr\n0.179536 0.577041 0.381688 Sr\n0.659579 0.866702 0.893095 Sr\n0.340419 0.133299 0.106906 Sr\n0.663797 0.689675 0.211710 Sr\n0.336202 0.310326 0.788291 Sr\n0.903645 0.127767 0.291929 Os\n0.352043 0.088008 0.413551 Os\n0.096354 0.872235 0.708072 Os\n0.119045 0.676128 0.031469 Os\n0.880954 0.323874 0.968532 Os\n0.647956 0.911993 0.586449 Os\n0.129274 0.757628 0.864992 N\n0.898297 0.105949 0.780786 N\n0.101701 0.894053 0.219215 N\n0.826463 0.701452 0.497549 N\n0.173536 0.298550 0.502451 N\n0.728656 0.540679 0.922467 N\n0.271343 0.459323 0.077533 N\n0.361658 0.902670 0.642984 N\n0.638340 0.097331 0.357017 N\n0.870725 0.242374 0.135008 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Os",
"N"
],
"chemical_system": "N-Os-Sr",
"density": 8.286957163336531,
"density_atomic": 0.060753372300007685,
"volume": 362.1198160220847,
"volume_molar": 9.912438654864989,
"formula_full": "Sr6 Os6 N10",
"formula_reduced": "Sr3Os3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 4.59234547090909,
"spacegroup": 2
}
]
}