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"structure_string": "K8 Cd2 Cl12\n1.0\n8.534477 0.008841 0.040875\n0.040722 8.534384 0.040875\n0.008875 0.008841 8.534569\nK Cd Cl\n8 2 12\ndirect\n0.629458 0.870541 0.250001 K\n0.249999 0.629458 0.870542 K\n0.870541 0.250000 0.629459 K\n0.370541 0.129458 0.750000 K\n0.750000 0.370541 0.129459 K\n0.129458 0.750000 0.370542 K\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.942227 0.070708 0.298792 Cl\n0.570708 0.442227 0.798792 Cl\n0.201208 0.429291 0.557773 Cl\n0.557773 0.201208 0.429292 Cl\n0.429291 0.557772 0.201209 Cl\n0.929291 0.701208 0.057774 Cl\n0.057772 0.929291 0.701209 Cl\n0.701208 0.057773 0.929292 Cl\n0.798791 0.570708 0.442228 Cl\n0.442227 0.798791 0.570709 Cl\n0.298791 0.942227 0.070709 Cl\n0.070708 0.298791 0.942227 Cl\n",
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"structure_string": "Yb4 Ti4 O14\n1.0\n6.210402 0.000000 3.585577\n2.070134 5.855222 3.585577\n0.000000 0.000000 7.171154\nYb Ti O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 -0.000000 0.000000 Yb\n-0.000000 0.500000 0.000000 Yb\n-0.000000 -0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000001 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.576274 0.173725 0.173726 O\n0.173725 0.173725 0.576275 O\n0.576274 0.576274 0.173726 O\n0.423725 0.826274 0.826275 O\n0.125000 0.125000 0.125000 O\n0.576274 0.173725 0.576275 O\n0.173725 0.576274 0.173726 O\n0.423725 0.826274 0.423726 O\n0.423725 0.423725 0.826275 O\n0.826274 0.826274 0.423726 O\n0.826274 0.423725 0.826275 O\n0.173725 0.576274 0.576275 O\n0.874999 0.875000 0.875001 O\n0.826274 0.423725 0.423726 O\n",
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"updated_at": "2022-09-04T14:38:13.504496Z",
"structure_string": "Lu4 V4 O14\n1.0\n6.071406 -0.000000 3.505328\n2.023802 5.724176 3.505328\n-0.000000 -0.000000 7.010655\nLu V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Lu\n0.499999 0.000000 -0.000000 Lu\n0.000001 0.499999 1.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.499999 0.500001 V\n0.500000 0.499999 0.000001 V\n0.000001 0.499999 0.500000 V\n0.499999 0.000000 0.500000 V\n0.582499 0.167502 0.582498 O\n0.167501 0.582498 0.167502 O\n0.167502 0.167502 0.582498 O\n0.875000 0.875002 0.875000 O\n0.417503 0.417503 0.832498 O\n0.832498 0.417503 0.417502 O\n0.417502 0.832499 0.417502 O\n0.832498 0.417503 0.832498 O\n0.417502 0.832499 0.832498 O\n0.582499 0.582498 0.167502 O\n0.832499 0.832499 0.417501 O\n0.125001 0.124999 0.124999 O\n0.582499 0.167502 0.167502 O\n0.167501 0.582498 0.582498 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.522985Z",
"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n6.254675 0.162243 3.692904\n2.184977 6.180049 3.784492\n0.070812 0.162243 7.263158\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Nd\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 0.500000 Cd\n0.500000 -0.000000 -0.000000 Cd\n0.824372 0.819970 0.419315 O\n0.832659 0.417340 0.832660 O\n0.419315 0.819970 0.824373 O\n0.824372 0.436341 0.419316 O\n0.409276 0.840724 0.409275 O\n0.419315 0.436341 0.824373 O\n0.175628 0.563659 0.580685 O\n0.590724 0.159275 0.590725 O\n0.580684 0.180029 0.175628 O\n0.175627 0.180029 0.580685 O\n0.167341 0.582660 0.167340 O\n0.580684 0.563659 0.175627 O\n0.122785 0.127215 0.122785 F\n0.877214 0.872785 0.877215 F\n",
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{
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"structure_string": "Li8 H12 Ru2\n1.0\n4.040980 2.333061 3.279682\n-4.040980 2.333061 3.279682\n0.000000 -4.666123 3.279682\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Li\n0.625788 0.874211 0.250000 Li\n0.874211 0.250000 0.625789 Li\n0.250000 0.625789 0.874210 Li\n0.125789 0.750000 0.374211 Li\n0.750000 0.374211 0.125789 Li\n0.374211 0.125789 0.750000 Li\n0.293141 0.953148 0.059581 H\n0.059581 0.293141 0.953147 H\n0.953148 0.059581 0.293141 H\n0.559581 0.453148 0.793140 H\n0.793140 0.559581 0.453148 H\n0.453148 0.793140 0.559581 H\n0.440418 0.546852 0.206859 H\n0.940418 0.706859 0.046852 H\n0.046852 0.940418 0.706859 H\n0.500000 0.500000 0.500000 H\n0.206859 0.440418 0.546852 H\n0.546852 0.206859 0.440418 H\n0.706859 0.046852 0.940418 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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{
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"created_at": "2022-09-04T14:38:28.160444Z",
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"structure_string": "Bi6 Sb2 O14\n1.0\n-6.644866 0.090740 -0.016936\n1.492935 6.737757 0.019422\n-0.053857 -2.185052 -7.397677\nBi Sb O\n6 2 14\ndirect\n0.525687 0.006902 0.745594 Bi\n0.474314 0.993099 0.254407 Bi\n0.261926 0.516167 0.880282 Bi\n0.738075 0.483835 0.119719 Bi\n0.741013 0.516394 0.623265 Bi\n0.258987 0.483607 0.376736 Bi\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.890797 0.695365 0.384290 O\n0.109203 0.304636 0.615711 O\n0.093441 0.307398 0.037638 O\n0.906560 0.692603 0.962363 O\n0.467920 0.653477 0.640485 O\n0.532080 0.346524 0.359517 O\n0.282170 0.951253 0.949508 O\n0.274836 0.927050 0.517455 O\n0.717831 0.048748 0.050493 O\n0.906527 0.929437 0.732025 O\n0.538952 0.372076 0.821869 O\n0.461049 0.627925 0.178132 O\n0.725164 0.072951 0.482547 O\n0.093474 0.070564 0.267976 O\n",
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"updated_at": "2022-09-04T14:38:28.534185Z",
"structure_string": "Pr4 Zr4 O14\n1.0\n6.612214 0.000000 3.817563\n2.204071 6.234055 3.817563\n0.000000 0.000000 7.635127\nPr Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 -0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n-0.000000 -0.000000 0.500000 Zr\n0.000000 0.500000 -0.000000 Zr\n0.916487 0.333512 0.333512 O\n0.333512 0.333512 0.916488 O\n0.666487 0.666487 0.083512 O\n0.083512 0.666487 0.083512 O\n0.916487 0.333512 0.916488 O\n0.625000 0.625000 0.625000 O\n0.916487 0.916487 0.333512 O\n0.333512 0.916487 0.333513 O\n0.666487 0.083512 0.083512 O\n0.083512 0.083512 0.666488 O\n0.666487 0.083512 0.666488 O\n0.333512 0.916487 0.916488 O\n0.083512 0.666487 0.666488 O\n0.375000 0.375000 0.375000 O\n",
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"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
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"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
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"created_at": "2022-09-04T14:38:28.275868Z",
"updated_at": "2022-09-04T14:38:28.275894Z",
"structure_string": "Na4 Fe2 Ni2 F14\n1.0\n6.268557 -0.000000 3.566828\n2.145128 6.049201 3.521806\n-0.016633 0.000589 7.321014\nNa Fe Ni F\n4 2 2 14\ndirect\n0.250166 0.495813 0.504187 Na\n0.750867 0.997069 0.501199 Na\n0.749835 0.495813 0.504187 Na\n0.249134 0.498801 0.002931 Na\n0.250086 0.997501 0.502327 Fe\n0.749915 0.497673 0.002499 Fe\n0.250098 0.997706 0.002294 Ni\n0.749903 0.997706 0.002294 Ni\n0.000000 0.893724 0.106276 F\n0.343771 0.671557 0.640901 F\n0.156098 0.323540 0.364265 F\n0.665552 0.315233 0.950935 F\n0.931720 0.049065 0.684767 F\n0.568209 0.946379 0.319785 F\n0.500001 0.101876 0.898123 F\n0.656230 0.359099 0.328443 F\n0.165628 0.946379 0.319785 F\n0.834374 0.680216 0.053621 F\n0.843903 0.635735 0.676460 F\n0.068281 0.315233 0.950935 F\n0.334449 0.049065 0.684767 F\n0.431792 0.680216 0.053621 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Ni",
"F"
],
"chemical_system": "F-Fe-Na-Ni",
"density": 3.5068127358119936,
"density_atomic": 0.07914765519359329,
"volume": 277.96148788221865,
"volume_molar": 7.60874184493525,
"formula_full": "Na4 Fe2 Ni2 F14",
"formula_reduced": "Na2FeNiF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0027452615909091,
"spacegroup": 74
}
]
}