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{
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"structure_string": "Ni12 Mo12 N4\n1.0\n6.756159 0.000000 3.900671\n2.252052 6.369768 3.900671\n-0.000000 -0.000000 7.801340\nNi Mo N\n12 12 4\ndirect\n0.630332 0.289889 0.289889 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.289889 0.630332 0.289889 Ni\n0.710110 0.710111 0.710111 Ni\n0.289889 0.289889 0.289889 Ni\n0.500000 -0.000000 0.500000 Ni\n0.710110 0.710111 0.369668 Ni\n0.289889 0.289889 0.630332 Ni\n0.500000 0.500000 -0.000000 Ni\n0.710111 0.369668 0.710111 Ni\n0.369668 0.710111 0.710111 Ni\n0.671161 0.671161 0.078839 Mo\n0.078839 0.671161 0.078839 Mo\n0.921161 0.328839 0.921161 Mo\n0.921161 0.328839 0.328839 Mo\n0.078839 0.078839 0.671161 Mo\n0.671161 0.078839 0.671161 Mo\n0.078839 0.671161 0.671161 Mo\n0.921161 0.921161 0.328839 Mo\n0.328839 0.921161 0.921161 Mo\n0.328839 0.921161 0.328839 Mo\n0.328839 0.328839 0.921161 Mo\n0.671161 0.078839 0.078839 Mo\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
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{
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"structure_string": "Li2 Co4 P4 O16\n1.0\n5.015684 0.000000 0.000000\n-0.000000 6.752338 4.956596\n-0.000000 0.083222 9.973089\nLi Co P O\n2 4 4 16\ndirect\n0.405322 0.504649 0.504583 Li\n0.594677 0.504649 0.004583 Li\n0.065386 0.494054 0.247259 Co\n0.406680 -0.002778 0.756227 Co\n0.593320 -0.002777 0.256227 Co\n0.934613 0.494054 0.747260 Co\n0.436275 0.753342 0.630368 P\n0.087260 0.244361 0.120462 P\n0.563724 0.753342 0.130368 P\n0.912739 0.244361 0.620462 P\n0.522138 0.948268 0.600763 O\n0.136798 0.721515 0.673218 O\n0.499871 0.758397 0.474407 O\n0.035137 0.266233 0.957746 O\n0.590895 0.568087 0.780241 O\n0.389845 0.243529 0.157129 O\n0.955937 0.050360 0.268120 O\n0.409105 0.568087 0.280241 O\n0.500128 0.758397 0.974407 O\n0.044062 0.050360 0.768120 O\n0.964260 0.432514 0.096544 O\n0.477861 0.948268 0.100762 O\n0.610154 0.243528 0.657130 O\n0.863201 0.721516 0.173218 O\n-0.035137 0.266233 0.457746 O\n0.035739 0.432514 0.596544 O\n",
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{
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"structure_string": "Ge1 Te5 Pb4\n1.0\n4.553643 0.021611 18.342159\n2.261034 3.952702 18.342159\n0.037057 0.021611 18.898917\nGe Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.695343 0.695342 0.695345 Te\n0.500000 0.499999 0.500001 Te\n0.097868 0.097868 0.097868 Te\n0.304657 0.304656 0.304657 Te\n0.902132 0.902131 0.902133 Te\n0.603240 0.603239 0.603241 Pb\n0.201067 0.201067 0.201067 Pb\n0.798933 0.798932 0.798935 Pb\n0.396760 0.396759 0.396760 Pb\n",
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{
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"created_at": "2022-09-04T14:37:03.978105Z",
"updated_at": "2022-09-04T14:37:03.978140Z",
"structure_string": "Pb6 S2 O12\n1.0\n5.848965 -0.045335 -0.089597\n-0.251021 7.066620 -1.576908\n-0.034725 -0.050795 8.135102\nPb S O\n6 2 12\ndirect\n0.741678 0.603160 0.411667 Pb\n0.251793 0.918590 0.624111 Pb\n0.230970 0.778130 0.150431 Pb\n0.769029 0.221871 0.849569 Pb\n0.258321 0.396841 0.588333 Pb\n0.748206 0.081412 0.375888 Pb\n0.271798 0.292617 0.139566 S\n0.728201 0.707385 0.860433 S\n0.766151 0.840482 0.025363 O\n0.007285 0.173423 0.623705 O\n0.233847 0.159520 0.974636 O\n0.492168 0.816530 0.377275 O\n0.500638 0.391568 0.149850 O\n0.499361 0.608434 0.850149 O\n0.907217 0.561835 0.831534 O\n0.992713 0.826578 0.376294 O\n0.744121 0.816723 0.722922 O\n0.092782 0.438166 0.168465 O\n0.255878 0.183279 0.277078 O\n0.507830 0.183471 0.622725 O\n",
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{
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"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n6.191195 -0.044733 0.085822\n3.081330 5.370131 0.085822\n-0.105971 -0.060861 10.051463\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.673824 0.673823 0.102886 Li\n0.988624 0.988624 0.011382 Li\n0.992923 0.992923 0.502032 Li\n0.335262 0.335262 0.595639 Li\n0.831080 0.831080 0.786051 Cr\n0.170014 0.665880 0.287341 Cr\n0.665880 0.170014 0.287341 Cr\n0.831299 0.333357 0.785233 Sn\n0.169376 0.169376 0.285538 Sn\n0.333357 0.831299 0.785233 Sn\n0.676128 0.676128 0.502920 Te\n0.345193 0.345193 0.017900 Te\n0.150460 0.150461 0.901242 O\n0.139138 0.696211 0.899488 O\n0.339549 0.339549 0.389182 O\n0.493453 0.038338 0.164168 O\n0.038338 0.493453 0.164168 O\n0.842253 0.842253 0.397792 O\n0.964848 0.524741 0.662304 O\n0.508742 0.508742 0.668055 O\n0.842714 0.306186 0.398934 O\n0.994690 0.994690 0.192036 O\n0.992626 0.992626 0.682503 O\n0.669630 0.669630 0.894199 O\n0.483772 0.483771 0.167829 O\n0.306186 0.842714 0.398934 O\n0.524741 0.964848 0.662304 O\n0.696211 0.139139 0.899488 O\n",
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"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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{
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"structure_string": "Al18 Co4\n1.0\n6.204798 0.000000 -0.511973\n0.000000 6.304207 0.000000\n0.006139 0.000000 8.579269\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.783019 0.116422 0.454633 Al\n0.216982 0.616422 0.045367 Al\n0.216982 0.883579 0.545367 Al\n0.783019 0.383579 0.954633 Al\n0.609994 0.690377 0.502869 Al\n0.390007 0.190377 0.997132 Al\n0.390007 0.309624 0.497132 Al\n0.912271 0.791987 0.272269 Al\n0.609994 0.809624 0.002868 Al\n0.087729 0.208013 0.727732 Al\n0.912271 0.708013 0.772269 Al\n0.594979 0.469772 0.230544 Al\n0.405022 0.969772 0.269456 Al\n0.405022 0.530229 0.769456 Al\n0.594979 0.030229 0.730545 Al\n0.000000 0.500000 0.500000 Al\n0.087729 0.291987 0.227732 Al\n0.263514 0.620070 0.333574 Co\n0.736486 0.379931 0.666426 Co\n0.263514 0.879931 0.833575 Co\n0.736486 0.120069 0.166426 Co\n",
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"structure_string": "Al18 Co4\n1.0\n0.000000 6.225871 -0.011690\n6.304204 0.000000 0.000000\n0.000000 -0.715442 -8.549376\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.216982 0.883577 0.545368 Al\n0.783018 0.383577 0.954633 Al\n0.783018 0.116422 0.454632 Al\n0.216982 0.616422 0.045368 Al\n0.390007 0.309624 0.497132 Al\n0.609993 0.809624 0.002868 Al\n0.609993 0.690375 0.502868 Al\n0.087729 0.208013 0.727731 Al\n0.390008 0.190376 0.997132 Al\n0.912271 0.791987 0.272269 Al\n0.087729 0.291987 0.227731 Al\n0.405022 0.530227 0.769457 Al\n0.594978 0.030227 0.730544 Al\n0.594978 0.469772 0.230544 Al\n0.405022 0.969772 0.269457 Al\n0.000000 0.500000 0.500000 Al\n0.912271 0.708013 0.772269 Al\n0.736486 0.379931 0.666426 Co\n0.263514 0.620069 0.333575 Co\n0.736486 0.120069 0.166426 Co\n0.263514 0.879930 0.833575 Co\n",
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"created_at": "2022-09-04T14:38:36.177094Z",
"updated_at": "2022-09-04T14:38:36.177124Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.819136 0.000000 0.000000\n0.000000 7.593266 -0.088778\n0.000000 0.049148 7.593625\nPb Se O\n6 2 10\ndirect\n0.187422 0.882319 0.117682 Pb\n0.687422 0.117682 0.882319 Pb\n0.188627 0.360284 0.132373 Pb\n0.688627 0.639717 0.867627 Pb\n0.188627 0.867628 0.639717 Pb\n0.688627 0.132373 0.360284 Pb\n0.137730 0.373947 0.626053 Se\n0.637731 0.626053 0.373947 Se\n0.787425 0.440100 0.303389 O\n0.287424 0.559901 0.696611 O\n0.722339 0.779166 0.220834 O\n0.222339 0.220834 0.779166 O\n0.951705 0.131062 0.136336 O\n0.951705 0.863664 0.868938 O\n0.451705 0.868938 0.863664 O\n0.287424 0.303389 0.440100 O\n0.451705 0.136336 0.131062 O\n0.787425 0.696611 0.559901 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 7.725286343352622,
"density_atomic": 0.053641804004508596,
"volume": 335.55918437208226,
"volume_molar": 11.226581342219287,
"formula_full": "Pb6 Se2 O10",
"formula_reduced": "Pb3SeO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.7330403696296297,
"spacegroup": 36
}
]
}