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"structure_string": "Sr4 Li4 Co4 F24\n1.0\n5.202844 0.000000 -0.184147\n0.000000 8.663208 0.000000\n0.028578 0.000000 10.249571\nSr Li Co F\n4 4 4 24\ndirect\n0.253280 0.283541 0.500287 Sr\n0.746719 0.783541 -0.000287 Sr\n0.253280 0.216459 0.000287 Sr\n0.746720 0.716459 0.499713 Sr\n0.284290 0.918701 0.740088 Li\n0.715710 0.418701 0.759912 Li\n0.715710 0.081299 0.259912 Li\n0.284289 0.581299 0.240088 Li\n0.783361 0.418043 0.251684 Co\n0.216639 0.918043 0.248316 Co\n0.783361 0.081957 0.751684 Co\n0.216639 0.581957 0.748316 Co\n0.072139 0.092563 0.649546 F\n0.491118 0.547258 0.638263 F\n0.391676 0.774943 0.351225 F\n0.508881 0.452742 0.361737 F\n0.009587 0.456542 0.639448 F\n0.072139 0.407437 0.149546 F\n0.608323 0.225057 0.648774 F\n0.009587 0.043458 0.139448 F\n0.363902 0.421542 0.847116 F\n0.990412 0.543458 0.360551 F\n0.879637 0.249553 0.354967 F\n0.636097 0.578458 0.152884 F\n0.990412 0.956542 0.860551 F\n0.491118 0.952742 0.138263 F\n0.636098 0.921542 0.652884 F\n0.363902 0.078458 0.347116 F\n0.120363 0.750448 0.645033 F\n0.508882 0.047258 0.861737 F\n0.879637 0.250448 0.854967 F\n0.927861 0.907437 0.350454 F\n0.120363 0.749553 0.145033 F\n0.391677 0.725058 0.851225 F\n0.927861 0.592564 0.850454 F\n0.608323 0.274943 0.148774 F\n",
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{
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"structure_string": "Ag3 Au1 S2\n1.0\n5.205971 -0.271068 -0.085865\n0.595012 5.198963 -0.133593\n0.359552 -0.179837 5.274729\nAg Au S\n3 1 2\ndirect\n0.749485 0.665639 0.081395 Ag\n0.353590 0.061652 0.293658 Ag\n-0.041502 0.271151 0.687803 Ag\n0.354579 0.667372 0.687302 Au\n0.085522 -0.063700 -0.041616 S\n0.623325 0.397883 0.416463 S\n",
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{
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"created_at": "2022-09-04T14:36:02.074773Z",
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"structure_string": "Mg2 B24 C4\n1.0\n5.132388 -0.000000 2.281022\n2.025468 6.170701 2.357167\n0.002400 -0.000584 6.909145\nMg B C\n2 24 4\ndirect\n0.250000 0.111836 0.388164 Mg\n0.750001 0.888165 0.611836 Mg\n0.175252 0.137046 0.033051 B\n0.832885 0.146682 0.187550 B\n0.097180 0.903897 0.224760 B\n0.332885 0.687550 0.646682 B\n0.906355 0.275133 0.912158 B\n0.774164 0.903897 0.224760 B\n0.225836 0.096104 0.775240 B\n0.597180 0.724760 0.403897 B\n0.154652 0.533052 0.637047 B\n0.402820 0.275240 0.596103 B\n0.093646 0.724868 0.087842 B\n0.824749 0.862954 0.966949 B\n0.725837 0.275240 0.596103 B\n0.667116 0.312450 0.353319 B\n0.324749 0.466949 0.362954 B\n0.406355 0.412158 0.775133 B\n0.274164 0.724760 0.403897 B\n0.345348 0.862954 0.966949 B\n0.845349 0.466949 0.362954 B\n0.654652 0.137046 0.033051 B\n0.902821 0.096104 0.775240 B\n0.593646 0.587842 0.224868 B\n0.675252 0.533052 0.637047 B\n0.167116 0.853319 0.812451 B\n0.838282 0.532893 0.790544 C\n0.661719 0.709457 0.967108 C\n0.161718 0.467107 0.209456 C\n0.338282 0.290544 0.032893 C\n",
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"created_at": "2022-09-04T14:36:07.044580Z",
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"structure_string": "Ca8 Cd4 Sb8\n1.0\n4.623669 -0.000000 0.000000\n-0.000000 7.254246 0.000000\n0.000000 0.000000 17.588269\nCa Cd Sb\n8 4 8\ndirect\n0.750000 0.277438 0.945863 Ca\n0.250000 0.222562 0.445863 Ca\n0.250000 0.037314 0.227324 Ca\n0.750000 0.462686 0.727324 Ca\n0.750000 0.777438 0.554137 Ca\n0.250000 0.722563 0.054137 Ca\n0.750000 0.962686 0.772676 Ca\n0.250000 0.537314 0.272676 Ca\n0.250000 0.637747 0.850024 Cd\n0.750000 0.862254 0.350024 Cd\n0.750000 0.362254 0.149976 Cd\n0.250000 0.137746 0.649976 Cd\n0.750000 0.757927 0.182950 Sb\n0.250000 0.242074 0.817050 Sb\n0.250000 0.742074 0.682951 Sb\n0.750000 0.262962 0.569054 Sb\n0.750000 0.257926 0.317050 Sb\n0.250000 0.737039 0.430946 Sb\n0.750000 0.762962 0.930946 Sb\n0.250000 0.237038 0.069054 Sb\n",
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{
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"created_at": "2022-09-04T14:37:01.218293Z",
"updated_at": "2022-09-04T14:37:01.218324Z",
"structure_string": "Na2 Bi2 Se4\n1.0\n8.385214 0.000000 0.000000\n8.385214 7.376580 0.082054\n4.192606 4.956355 3.505495\nNa Bi Se\n2 2 4\ndirect\n0.999983 0.000000 -0.000000 Na\n0.750015 0.500000 -0.000001 Na\n0.499998 0.000000 -0.000000 Bi\n0.250001 0.500000 -0.000001 Bi\n0.256212 0.000042 0.487474 Se\n0.006229 0.500042 0.487474 Se\n0.743771 -0.000042 0.512524 Se\n0.493788 0.499959 0.512524 Se\n",
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"structure_string": "Hg4 N24\n1.0\n6.264121 0.000000 0.000000\n0.000000 6.283415 0.000000\n0.000000 0.000000 10.631395\nHg N\n4 24\ndirect\n0.762603 0.765372 0.964840 Hg\n0.237397 0.265372 0.035160 Hg\n0.237397 0.765372 0.464840 Hg\n0.762603 0.265372 0.535160 Hg\n0.947448 0.618912 0.417440 N\n0.608822 0.270433 0.882117 N\n0.881758 0.119101 0.190006 N\n0.804302 0.605621 0.211646 N\n0.118242 0.619101 0.809994 N\n0.528580 0.884335 0.539080 N\n0.052552 0.118913 0.582560 N\n0.471420 0.384336 0.460919 N\n0.528580 0.384336 0.960919 N\n0.947448 0.118913 0.082560 N\n0.608822 0.770432 0.617883 N\n0.195698 0.105621 0.788354 N\n0.304737 0.167225 0.307345 N\n0.304737 0.667224 0.192655 N\n0.052552 0.618912 0.917439 N\n0.391178 0.270433 0.382117 N\n0.118242 0.119101 0.690005 N\n0.195698 0.605621 0.711646 N\n0.471420 0.884335 0.039081 N\n0.695263 0.167225 0.807345 N\n0.391178 0.770432 0.117883 N\n0.695263 0.667224 0.692655 N\n0.804302 0.105621 0.288354 N\n0.881758 0.619101 0.309994 N\n",
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{
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"created_at": "2022-09-04T14:36:19.546620Z",
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"structure_string": "Sr8 Li4 C4 Br12 N8\n1.0\n8.945669 0.000000 5.164784\n2.981889 8.434059 5.164784\n0.000000 0.000000 10.329570\nSr Li C Br N\n8 4 4 12 8\ndirect\n0.833695 0.222102 0.222101 Sr\n0.166306 0.777898 0.777898 Sr\n0.777898 0.166305 0.777898 Sr\n0.222102 0.222102 0.833694 Sr\n0.777898 0.777898 0.166305 Sr\n0.777898 0.777898 0.777898 Sr\n0.222102 0.833695 0.222101 Sr\n0.222102 0.222102 0.222102 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n0.000000 0.500000 -0.000000 C\n0.428794 0.821206 0.821206 Br\n0.571206 0.178794 0.178793 Br\n0.428794 0.821206 0.428793 Br\n0.178794 0.571206 0.571206 Br\n0.821206 0.428794 0.821206 Br\n0.428794 0.428794 0.821206 Br\n0.821206 0.821206 0.428793 Br\n0.571206 0.178794 0.571206 Br\n0.821206 0.428794 0.428793 Br\n0.178794 0.178794 0.571206 Br\n0.571206 0.571206 0.178793 Br\n0.178794 0.571206 0.178793 Br\n0.048618 0.048618 0.354144 N\n0.354144 0.048618 0.048618 N\n0.951382 0.951382 0.645856 N\n0.951382 0.951382 0.951381 N\n0.048619 0.354144 0.048618 N\n0.048618 0.048618 0.048618 N\n0.645857 0.951382 0.951381 N\n0.951382 0.645857 0.951381 N\n",
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{
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"updated_at": "2022-09-04T14:35:42.449253Z",
"structure_string": "Sm6 Si2 Cu2 Se14\n1.0\n10.485218 0.000000 -0.000000\n-5.242609 9.080465 0.000000\n-0.000000 0.000000 6.032761\nSm Si Cu Se\n6 2 2 14\ndirect\n0.643941 0.773809 0.744643 Sm\n0.226190 0.870131 0.744643 Sm\n0.356059 0.226190 0.244643 Sm\n0.870131 0.643941 0.244643 Sm\n0.129869 0.356059 0.744643 Sm\n0.773810 0.129869 0.244643 Sm\n0.666667 0.333333 0.831897 Si\n0.000000 0.000000 0.710307 Si\n0.333333 0.666667 0.331893 Cu\n0.000000 0.000000 0.210318 Cu\n0.164234 0.904709 0.224172 Se\n0.580846 0.478633 0.983584 Se\n0.478633 0.897787 0.483585 Se\n0.095290 0.259525 0.224172 Se\n0.740475 0.835765 0.224172 Se\n0.419154 0.521366 0.483585 Se\n0.666667 0.333333 0.456088 Se\n0.333333 0.666667 0.956092 Se\n0.835766 0.095290 0.724171 Se\n0.904709 0.740475 0.724171 Se\n0.521367 0.102213 0.983584 Se\n0.897787 0.419154 0.983584 Se\n0.259525 0.164234 0.724171 Se\n0.102212 0.580845 0.483585 Se\n",
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{
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"created_at": "2022-09-04T14:36:44.534804Z",
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"structure_string": "Sr2 H5 Rh1\n1.0\n5.394804 0.042831 -0.060573\n2.734495 4.650621 -0.060573\n2.660309 1.535930 4.344265\nSr H Rh\n2 5 1\ndirect\n0.251266 0.251266 0.248734 Sr\n0.751265 0.751265 0.748735 Sr\n0.231102 0.780955 0.219045 H\n0.780955 0.231103 0.219045 H\n0.231102 0.780955 0.768898 H\n0.780955 0.231102 0.768898 H\n0.755931 0.755932 0.244068 H\n0.994417 0.994418 0.005583 Rh\n",
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"created_at": "2022-09-04T14:35:45.853120Z",
"updated_at": "2022-09-04T14:35:45.853139Z",
"structure_string": "Pr16 Te12 N8\n1.0\n7.446863 0.000000 0.000000\n-0.000000 11.476020 0.000000\n0.000000 0.000000 11.841514\nPr Te N\n16 12 8\ndirect\n0.852708 0.610225 0.550412 Pr\n0.647291 0.110225 0.449587 Pr\n0.852708 0.610225 0.949587 Pr\n0.908001 0.339447 0.750000 Pr\n0.352708 0.889775 0.949587 Pr\n0.647291 0.110225 0.050412 Pr\n0.591998 0.839447 0.250000 Pr\n0.726474 0.469751 0.250000 Pr\n0.352708 0.889775 0.550412 Pr\n0.147292 0.389775 0.050412 Pr\n0.408001 0.160553 0.750000 Pr\n0.273525 0.530249 0.750000 Pr\n0.226475 0.030249 0.250000 Pr\n0.091999 0.660553 0.250000 Pr\n0.147292 0.389775 0.449587 Pr\n0.773525 0.969751 0.750000 Pr\n0.434110 0.635154 0.421407 Te\n0.434110 0.635154 0.078593 Te\n0.065889 0.135154 0.578593 Te\n0.934110 0.864846 0.421407 Te\n0.934110 0.864846 0.078593 Te\n0.565889 0.364846 0.921407 Te\n0.081553 0.772909 0.750000 Te\n0.418447 0.272909 0.250000 Te\n0.065889 0.135154 0.921407 Te\n0.565889 0.364846 0.578593 Te\n0.918447 0.227091 0.250000 Te\n0.581553 0.727091 0.750000 Te\n0.553306 0.033392 0.621893 N\n0.053306 0.466608 0.621893 N\n0.553306 0.033392 0.878106 N\n0.446693 0.966608 0.378106 N\n0.946693 0.533392 0.378106 N\n0.946693 0.533392 0.121894 N\n0.446693 0.966608 0.121894 N\n0.053306 0.466608 0.878106 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pr",
"Te",
"N"
],
"chemical_system": "N-Pr-Te",
"density": 6.395788314888894,
"density_atomic": 0.035573828526894405,
"volume": 1011.9799158750484,
"volume_molar": 16.928570832479167,
"formula_full": "Pr16 Te12 N8",
"formula_reduced": "Pr4Te3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.4283910222222223,
"spacegroup": 62
}
]
}