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{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
"structure_string": "Sr24 Sb48 N96\n1.0\n19.787323 0.000057 0.000000\n-9.893612 17.136364 0.000000\n0.000000 0.000000 8.905593\nSr Sb N\n24 48 96\ndirect\n0.999983 0.999984 0.323060 Sr\n0.000017 0.000016 0.823060 Sr\n0.329200 0.153359 0.306295 Sr\n0.824160 0.670801 0.306302 Sr\n0.846643 0.175840 0.306294 Sr\n0.670800 0.846641 0.806295 Sr\n0.175840 0.329199 0.806302 Sr\n0.153357 0.824160 0.806294 Sr\n0.129637 0.329741 0.303780 Sr\n0.200100 0.870368 0.303768 Sr\n0.670278 0.799911 0.303752 Sr\n0.870363 0.670259 0.803780 Sr\n0.799900 0.129632 0.803768 Sr\n0.329722 0.200089 0.803752 Sr\n0.666655 0.333339 0.321725 Sr\n0.333345 0.666661 0.821725 Sr\n0.666670 0.333337 0.815304 Sr\n0.333330 0.666663 0.315304 Sr\n0.475650 0.468826 0.816456 Sr\n0.993171 0.524348 0.816449 Sr\n0.531176 0.006829 0.816456 Sr\n0.524350 0.531174 0.316456 Sr\n0.006829 0.475652 0.316449 Sr\n0.468824 0.993171 0.316456 Sr\n0.986237 0.151612 0.598627 Sb\n0.165371 0.013764 0.598631 Sb\n0.848387 0.834628 0.598631 Sb\n0.013763 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0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
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"elements": [
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"Sb",
"N"
],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
"energy_per_atom": -6.246691938035714,
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"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-686174",
"created_at": "2022-09-04T14:43:53.679989Z",
"structure_string": "Ti48 Ga10 S96\n1.0\n5.789961 0.000038 4.094360\n0.014770 42.478185 73.677974\n0.002570 0.000381 12.279443\nTi Ga S\n48 10 96\ndirect\n0.145453 0.000018 0.625826 Ti\n0.625739 0.038012 0.146185 Ti\n0.602675 0.000015 0.625837 Ti\n0.148322 0.081543 0.624532 Ti\n0.610560 0.120330 0.167452 Ti\n0.618878 0.040526 0.637961 Ti\n0.624114 0.081541 0.624527 Ti\n0.148460 0.168446 0.603073 Ti\n0.618916 0.209455 0.124356 Ti\n0.610536 0.129680 0.611393 Ti\n0.624047 0.168447 0.603050 Ti\n0.145683 0.249980 0.625973 Ti\n0.625299 0.288021 0.146572 Ti\n0.625709 0.212007 0.602250 Ti\n0.602612 0.249984 0.625957 Ti\n0.146889 0.331643 0.624398 Ti\n0.610822 0.370407 0.166749 Ti\n0.619049 0.290289 0.639210 Ti\n0.624586 0.331645 0.624401 Ti\n0.165303 0.416593 0.612031 Ti\n0.611739 0.453834 0.165259 Ti\n0.611401 0.379336 0.612584 Ti\n0.611527 0.416596 0.611987 Ti\n0.163913 0.500100 0.611818 Ti\n0.612502 0.537465 0.162689 Ti\n0.612034 0.462762 0.611379 Ti\n0.611265 0.500099 0.611841 Ti\n0.162380 0.583366 0.612457 Ti\n0.612645 0.620856 0.162211 Ti\n0.612540 0.545860 0.612299 Ti\n0.612327 0.583367 0.612422 Ti\n0.162994 0.666623 0.612734 Ti\n0.612391 0.704084 0.163102 Ti\n0.612404 0.629213 0.612314 Ti\n0.612085 0.666622 0.612719 Ti\n0.163820 0.749897 0.613060 Ti\n0.612512 0.712540 0.612249 Ti\n0.612115 0.787250 0.164379 Ti\n0.611304 0.749897 0.613051 Ti\n0.164522 0.833409 0.611394 Ti\n0.611646 0.870761 0.163785 Ti\n0.612014 0.796063 0.611608 Ti\n0.611778 0.833406 0.611399 Ti\n0.146750 0.918372 0.604041 Ti\n0.618999 0.959725 0.122649 Ti\n0.610973 0.879573 0.611600 Ti\n0.624707 0.918372 0.604047 Ti\n0.625362 0.961946 0.602950 Ti\n0.000857 0.083752 0.996636 Ga\n0.000847 0.166243 0.001706 Ga\n0.000064 0.334182 0.994852 Ga\n0.000863 0.417189 0.996010 Ga\n0.000115 0.499873 0.000648 Ga\n0.000052 0.583279 0.000282 Ga\n0.000053 0.666720 0.999634 Ga\n0.000125 0.750134 0.999071 Ga\n0.000855 0.832816 0.002240 Ga\n0.000061 0.915815 0.005053 Ga\n0.373815 0.000016 0.380659 S\n0.381270 0.041071 0.372294 S\n0.379219 0.082554 0.381951 S\n0.864662 0.000015 0.380669 S\n0.390124 0.999982 0.868460 S\n0.870436 0.039017 0.395491 S\n0.376608 0.122982 0.385507 S\n0.376622 0.042080 0.870904 S\n0.873220 0.999979 0.868445 S\n0.379175 0.167459 0.372534 S\n0.866246 0.082555 0.381939 S\n0.398001 0.083866 0.865043 S\n0.868319 0.044370 0.865462 S\n0.864475 0.122786 0.398806 S\n0.376557 0.127016 0.861346 S\n0.376645 0.207929 0.375800 S\n0.865499 0.083860 0.865088 S\n0.373847 0.249986 0.380885 S\n0.866250 0.167458 0.372532 S\n0.398064 0.166146 0.871385 S\n0.381204 0.291061 0.372421 S\n0.864445 0.127220 0.872222 S\n0.868233 0.205641 0.397922 S\n0.381290 0.208953 0.864967 S\n0.865406 0.166152 0.871350 S\n0.379818 0.332624 0.381538 S\n0.864534 0.249981 0.380916 S\n0.390141 0.250007 0.868235 S\n0.377043 0.372955 0.385219 S\n0.870417 0.211002 0.863596 S\n0.870817 0.289147 0.394313 S\n0.376665 0.292130 0.870542 S\n0.873338 0.250010 0.868201 S\n0.375055 0.416694 0.374940 S\n0.865628 0.332627 0.381493 S\n0.397394 0.333883 0.865099 S\n0.375323 0.458260 0.375099 S\n0.868273 0.294405 0.865320 S\n0.374416 0.374855 0.876469 S\n0.865433 0.373029 0.396402 S\n0.865814 0.333880 0.865112 S\n0.374917 0.500019 0.375383 S\n0.874773 0.416696 0.374927 S\n0.400188 0.416751 0.865965 S\n0.375290 0.541753 0.374171 S\n0.866592 0.455488 0.400465 S\n0.866175 0.378021 0.865679 S\n0.375414 0.458351 0.874470 S\n0.866861 0.416751 0.865995 S\n0.375255 0.583331 0.375372 S\n0.874151 0.500019 0.375352 S\n0.399706 0.499948 0.867069 S\n0.375436 0.624985 0.374657 S\n0.866313 0.461299 0.865882 S\n0.867006 0.538864 0.399790 S\n0.375418 0.541736 0.874147 S\n0.866792 0.499947 0.867084 S\n0.375241 0.666667 0.375464 S\n0.874078 0.583331 0.375369 S\n0.399441 0.583327 0.866859 S\n0.866923 0.544363 0.866888 S\n0.375537 0.708244 0.374993 S\n0.866889 0.622280 0.399423 S\n0.375539 0.625035 0.874255 S\n0.866917 0.583329 0.866864 S\n0.374937 0.749962 0.375677 S\n0.873858 0.666667 0.375464 S\n0.399458 0.666681 0.866651 S\n0.375318 0.708230 0.875300 S\n0.866979 0.627738 0.866578 S\n0.866891 0.705609 0.399431 S\n0.375376 0.791650 0.374721 S\n0.867076 0.666677 0.866688 S\n0.374879 0.833306 0.375216 S\n0.874216 0.749961 0.375664 S\n0.399628 0.750017 0.866679 S\n0.866926 0.711118 0.866341 S\n0.866426 0.788705 0.401327 S\n0.375192 0.791714 0.874498 S\n0.374304 0.875164 0.374728 S\n0.866813 0.750018 0.866688 S\n0.379847 0.917381 0.372966 S\n0.875053 0.833304 0.375219 S\n0.400054 0.833258 0.867026 S\n0.377044 0.877043 0.860694 S\n0.866597 0.794486 0.866478 S\n0.866161 0.872010 0.401769 S\n0.376743 0.957883 0.375960 S\n0.866798 0.833256 0.867056 S\n0.865640 0.917380 0.372973 S\n0.397305 0.916141 0.871520 S\n0.865552 0.876975 0.872589 S\n0.868231 0.955598 0.398184 S\n0.381189 0.958925 0.865240 S\n0.865947 0.916144 0.871513 S\n0.870781 0.960843 0.864181 S\n",
"nsites": 154,
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"elements": [
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],
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"density": 3.339842020776565,
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"volume": 3019.4831058137,
"volume_molar": 11.80763135431953,
"formula_full": "Ti48 Ga10 S96",
"formula_reduced": "Ti24Ga5S48",
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"updated_at": "2021-11-28T01:36:10.552000Z",
"spacegroup": 31
},
{
"id": "mp-1178625",
"created_at": "2022-09-04T14:45:19.744040Z",
"structure_string": "Zr3 Cd2\n1.0\n5.490113 0.000000 0.000000\n0.000000 20.033682 0.000000\n0.000000 0.000000 27.437381\nZr Cd\n3 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 5,
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{
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"created_at": "2022-09-04T14:48:28.158688Z",
"structure_string": "Ce16 Se32\n1.0\n-14.733505 0.000000 0.000000\n-0.002585 -14.889393 0.000000\n7.221697 7.289101 13.756164\nCe Se\n16 32\ndirect\n0.704487 0.680589 0.312239 Ce\n0.892996 0.818460 0.686715 Ce\n0.795318 0.369206 0.687057 Ce\n0.607567 0.131291 0.313266 Ce\n0.295513 0.319411 0.687761 Ce\n0.107004 0.181540 0.313285 Ce\n0.204682 0.630794 0.312943 Ce\n0.392433 0.868709 0.686734 Ce\n0.319129 0.296332 0.187877 Ce\n0.630026 0.203657 0.812703 Ce\n0.181685 0.107672 0.813049 Ce\n0.868444 0.391126 0.186545 Ce\n0.680871 0.703668 0.812123 Ce\n0.369974 0.796343 0.187297 Ce\n0.818315 0.892328 0.186951 Ce\n0.131556 0.608874 0.813455 Ce\n0.736934 0.487504 0.249856 Se\n0.987034 0.012349 0.750087 Se\n0.763272 0.237048 0.749856 Se\n0.512789 0.261988 0.249557 Se\n0.263066 0.512496 0.750144 Se\n0.012966 0.987651 0.249913 Se\n0.236728 0.762952 0.250144 Se\n0.487211 0.738012 0.750443 Se\n0.831849 0.806017 0.303136 Se\n0.028809 0.693890 0.697268 Se\n0.669068 0.503280 0.697474 Se\n0.470838 0.995614 0.302112 Se\n0.168151 0.193983 0.696864 Se\n0.971191 0.306110 0.302732 Se\n0.330932 0.496720 0.302526 Se\n0.529162 0.004386 0.697888 Se\n0.193830 0.168747 0.196806 Se\n0.496268 0.330238 0.802415 Se\n0.305902 0.971682 0.802618 Se\n0.003832 0.527835 0.197340 Se\n0.806170 0.831253 0.803194 Se\n0.503732 0.669762 0.197585 Se\n0.694098 0.028318 0.197382 Se\n0.996168 0.472165 0.802660 Se\n0.741505 0.750024 0.500505 Se\n0.757766 0.249820 0.499616 Se\n0.258495 0.249976 0.499495 Se\n0.242234 0.750180 0.500384 Se\n0.249668 0.258447 0.999395 Se\n0.750106 0.241589 0.000370 Se\n0.750332 0.741553 0.000605 Se\n0.249894 0.758411 0.999630 Se\n",
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"formula_full": "Ce16 Se32",
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"elements": [
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
"id": "mp-704853",
"created_at": "2022-09-04T14:44:18.190063Z",
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"elements": [
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],
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"density": 1.8561302265137558,
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"volume_molar": 10.543383915141138,
"formula_full": "Cr4 Fe16 P8 C72 O72",
"formula_reduced": "CrFe4P2(CO)18",
"formula_anonymous": "AB2C4D18E18",
"energy": -1320.471004,
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"updated_at": "2021-11-28T01:36:38.496000Z",
"spacegroup": 14
}
]
}