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{
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{
"id": "mp-1184152",
"created_at": "2022-09-04T14:48:11.074841Z",
"structure_string": "Dy2 Ga1 Ag1\n1.0\n0.000000 3.622298 3.622298\n3.622298 0.000000 3.622298\n3.622298 3.622298 0.000000\nDy Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-685443",
"created_at": "2022-09-04T14:48:11.000853Z",
"structure_string": "Sn4 P16 Cl96\n1.0\n14.519329 0.000000 0.000000\n0.000000 15.108859 0.000000\n0.000000 0.000000 15.186764\nSn P Cl\n4 16 96\ndirect\n0.000000 0.624259 0.743130 Sn\n0.500000 0.992872 0.374611 Sn\n0.500000 0.007128 0.874611 Sn\n0.000000 0.375741 0.243130 Sn\n0.000000 0.125513 0.757193 P\n0.250119 0.750170 0.999887 P\n0.250677 0.877610 0.627406 P\n0.250119 0.249830 0.499887 P\n0.249191 0.623594 0.373169 P\n0.250677 0.122390 0.127406 P\n0.249191 0.376406 0.873169 P\n0.500000 0.492878 0.124866 P\n0.500000 0.507122 0.624866 P\n0.749881 0.750170 0.999887 P\n0.749323 0.122390 0.127406 P\n0.750809 0.376406 0.873169 P\n0.749323 0.877610 0.627406 P\n0.750809 0.623594 0.373169 P\n0.749881 0.249830 0.499887 P\n0.000000 0.874487 0.257193 P\n0.000000 0.278901 0.110627 Cl\n0.000000 0.243029 0.341850 Cl\n0.000000 0.038318 0.641814 Cl\n0.000000 0.010152 0.843987 Cl\n0.000000 0.492242 0.642670 Cl\n0.000000 0.721099 0.610627 Cl\n0.000000 0.528156 0.875902 Cl\n0.148647 0.875328 0.257646 Cl\n0.148647 0.124672 0.757646 Cl\n0.169286 0.376023 0.242325 Cl\n0.169286 0.623977 0.742325 Cl\n0.171863 0.855374 0.994555 Cl\n0.171863 0.144626 0.494555 Cl\n0.170828 0.354672 0.505000 Cl\n0.170828 0.645328 0.005000 Cl\n0.169533 0.875861 0.730023 Cl\n0.169533 0.124139 0.230023 Cl\n0.169106 0.620836 0.269663 Cl\n0.169106 0.379164 0.769663 Cl\n0.172370 0.375959 0.979521 Cl\n0.173541 0.878650 0.521091 Cl\n0.173541 0.121350 0.021091 Cl\n0.172370 0.624041 0.479521 Cl\n0.327291 0.729820 0.372517 Cl\n0.326817 0.770385 0.626921 Cl\n0.326817 0.229615 0.126921 Cl\n0.327291 0.270180 0.872517 Cl\n0.331698 0.019329 0.127780 Cl\n0.331698 0.980671 0.627780 Cl\n0.329530 0.519354 0.372965 Cl\n0.329530 0.480646 0.872965 Cl\n0.329573 0.253727 0.396013 Cl\n0.328040 0.243471 0.605139 Cl\n0.328040 0.756529 0.105139 Cl\n0.329573 0.746273 0.896013 Cl\n0.330611 0.007811 0.873796 Cl\n0.351438 0.492417 0.125370 Cl\n0.330611 0.992189 0.373796 Cl\n0.351438 0.507583 0.625370 Cl\n0.500000 0.859725 0.471684 Cl\n0.500000 0.092114 0.505034 Cl\n0.500000 0.140275 0.971684 Cl\n0.500000 0.889991 0.245401 Cl\n0.500000 0.126912 0.278235 Cl\n0.500000 0.873088 0.778235 Cl\n0.500000 0.907886 0.005034 Cl\n0.500000 0.110009 0.745401 Cl\n0.500000 0.377826 0.038674 Cl\n0.500000 0.405267 0.239636 Cl\n0.500000 0.580795 0.009866 Cl\n0.500000 0.608617 0.211009 Cl\n0.500000 0.391383 0.711009 Cl\n0.500000 0.594733 0.739636 Cl\n0.500000 0.419205 0.509866 Cl\n0.500000 0.622174 0.538674 Cl\n0.669389 0.992189 0.373796 Cl\n0.648562 0.507583 0.625370 Cl\n0.669389 0.007811 0.873796 Cl\n0.648562 0.492417 0.125370 Cl\n0.671960 0.756529 0.105139 Cl\n0.670427 0.746273 0.896013 Cl\n0.671960 0.243471 0.605139 Cl\n0.670427 0.253727 0.396013 Cl\n0.668302 0.980671 0.627780 Cl\n0.668302 0.019329 0.127780 Cl\n0.670470 0.480646 0.872965 Cl\n0.670470 0.519354 0.372965 Cl\n0.673183 0.229615 0.126921 Cl\n0.672709 0.270180 0.872517 Cl\n0.672709 0.729820 0.372517 Cl\n0.673183 0.770385 0.626921 Cl\n0.826459 0.878650 0.521091 Cl\n0.827630 0.375959 0.979521 Cl\n0.827630 0.624041 0.479521 Cl\n0.826459 0.121350 0.021091 Cl\n0.830467 0.875861 0.730023 Cl\n0.830467 0.124139 0.230023 Cl\n0.830894 0.379164 0.769663 Cl\n0.830894 0.620836 0.269663 Cl\n0.828137 0.855374 0.994555 Cl\n0.828137 0.144626 0.494555 Cl\n0.829172 0.354672 0.505000 Cl\n0.829172 0.645328 0.005000 Cl\n0.851353 0.875328 0.257646 Cl\n0.851353 0.124672 0.757646 Cl\n0.830714 0.376023 0.242325 Cl\n0.830714 0.623977 0.742325 Cl\n0.000000 0.759554 0.170249 Cl\n0.000000 0.787920 0.371989 Cl\n0.000000 0.961682 0.141814 Cl\n0.000000 0.989848 0.343987 Cl\n0.000000 0.212080 0.871989 Cl\n0.000000 0.240446 0.670249 Cl\n0.000000 0.471844 0.375902 Cl\n0.000000 0.507758 0.142670 Cl\n0.000000 0.756971 0.841850 Cl\n",
"nsites": 116,
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"elements": [
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"P",
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],
"chemical_system": "Cl-P-Sn",
"density": 2.180094412488436,
"density_atomic": 0.03481885861881623,
"volume": 3331.5279305942904,
"volume_molar": 17.295629434405456,
"formula_full": "Sn4 P16 Cl96",
"formula_reduced": "Sn(PCl6)4",
"formula_anonymous": "AB4C24",
"energy": -413.94949997,
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"updated_at": "2021-11-28T01:38:30.739000Z",
"spacegroup": 26
},
{
"id": "mp-1246928",
"created_at": "2022-09-04T14:48:11.009149Z",
"structure_string": "Sr14 Pb2 N12\n1.0\n0.000000 -6.849673 0.000000\n-6.320879 -3.424836 -6.803032\n6.320879 -3.424836 -6.803032\nSr Pb N\n14 2 12\ndirect\n0.281895 0.950411 0.049589 Sr\n0.718105 0.049589 0.950411 Sr\n0.218105 0.450411 0.549589 Sr\n0.781895 0.549589 0.450411 Sr\n0.761558 0.152717 0.589539 Sr\n0.496187 0.589539 0.152717 Sr\n0.738442 0.910461 0.347283 Sr\n0.003813 0.347283 0.910461 Sr\n0.238442 0.847283 0.410461 Sr\n0.503813 0.410461 0.847283 Sr\n0.261558 0.089539 0.652717 Sr\n0.996187 0.652717 0.089539 Sr\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.750000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.023739 0.062659 0.294442 N\n0.619159 0.294442 0.062659 N\n0.476261 0.205558 0.437341 N\n0.880841 0.437341 0.205558 N\n0.976261 0.937341 0.705558 N\n0.380841 0.705558 0.937341 N\n0.523739 0.794442 0.562659 N\n0.119159 0.562659 0.794442 N\n0.883343 0.350387 0.649613 N\n0.116657 0.649613 0.350387 N\n0.616657 0.850387 0.149613 N\n0.383343 0.149613 0.850387 N\n",
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"elements": [
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"density": 5.099720158849932,
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"volume": 589.0875240933168,
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"formula_full": "Sr14 Pb2 N12",
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"formula_anonymous": "AB6C7",
"energy": -146.46157653,
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"updated_at": "2021-11-28T01:38:38.192000Z",
"spacegroup": 72
},
{
"id": "mp-1246016",
"created_at": "2022-09-04T14:48:11.016329Z",
"structure_string": "V4 Ga4 N8\n1.0\n5.610603 0.000000 0.000000\n0.000000 6.507711 0.000000\n0.000000 0.000000 5.202126\nV Ga N\n4 4 8\ndirect\n0.577720 0.875969 0.997994 V\n0.422280 0.124031 0.497994 V\n0.922280 0.375969 0.497994 V\n0.077720 0.624031 0.997994 V\n0.585615 0.376357 0.004691 Ga\n0.414385 0.623643 0.504691 Ga\n0.914385 0.876357 0.504691 Ga\n0.085615 0.123643 0.004691 Ga\n0.585939 0.376348 0.386383 N\n0.414061 0.623652 0.886383 N\n0.914061 0.876348 0.886383 N\n0.085939 0.123652 0.386383 N\n0.583018 0.870913 0.380932 N\n0.416982 0.129087 0.880932 N\n0.916982 0.370913 0.880932 N\n0.083018 0.629087 0.380932 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-N-V",
"density": 5.199203811340209,
"density_atomic": 0.08423669476805741,
"volume": 189.9409757713714,
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"formula_full": "V4 Ga4 N8",
"formula_reduced": "VGaN2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:30.393000Z",
"spacegroup": 33
},
{
"id": "mp-1519366",
"created_at": "2022-09-04T14:48:11.018764Z",
"structure_string": "Ba2 Sr2 Pr2 Sb2 O12\n1.0\n6.074147 -0.001661 -0.018414\n-0.006273 6.097387 -0.012125\n-0.032137 -0.022245 8.597221\nBa Sr Pr Sb O\n2 2 2 2 12\ndirect\n0.505018 0.522649 0.250055 Ba\n0.494982 0.477351 0.749945 Ba\n0.992978 0.031960 0.252519 Sr\n0.007022 0.968040 0.747481 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.237707 0.196909 0.956134 O\n0.261564 0.700382 0.527953 O\n0.762293 0.803091 0.043866 O\n0.738436 0.299618 0.472047 O\n0.299577 0.739601 0.963846 O\n0.191118 0.231815 0.542122 O\n0.700423 0.260399 0.036154 O\n0.808882 0.768185 0.457878 O\n0.418459 0.995752 0.229188 O\n0.060010 0.465077 0.270255 O\n0.581541 0.004248 0.770812 O\n0.939990 0.534923 0.729745 O\n",
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"formula_full": "Ba2 Sr2 Pr2 Sb2 O12",
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{
"id": "mp-1233440",
"created_at": "2022-09-04T14:48:11.020105Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.510198 0.000000 -0.000000\n-4.255098 7.370047 -0.000000\n-0.000000 0.000000 8.101572\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.333333 0.666667 0.750000 Mg\n0.333333 0.666667 0.450318 Ga\n0.666667 0.333333 0.037098 Ga\n0.666667 0.333333 0.462902 Ga\n0.333333 0.666667 0.049682 Ga\n0.913039 0.288096 0.750000 P\n0.649496 0.980379 0.250000 P\n0.330882 0.350504 0.250000 P\n0.711904 0.624942 0.750000 P\n0.375058 0.086961 0.750000 P\n0.019621 0.669118 0.250000 P\n0.849449 0.808358 0.750000 H\n0.952614 0.790441 0.250000 H\n0.837826 0.047386 0.250000 H\n0.191642 0.041091 0.750000 H\n0.958909 0.150551 0.750000 H\n0.209559 0.162174 0.250000 H\n0.085813 0.472028 0.750000 O\n0.616754 0.143760 0.250000 O\n0.527007 0.383246 0.250000 O\n0.527972 0.613785 0.750000 O\n0.140003 0.712231 0.095487 O\n0.446825 0.195050 0.586116 O\n0.748225 0.553175 0.586116 O\n0.287769 0.427773 0.095487 O\n0.572227 0.859997 0.095487 O\n0.804950 0.251775 0.586116 O\n0.804950 0.251775 0.913884 O\n0.572227 0.859997 0.404513 O\n0.287769 0.427773 0.404513 O\n0.748225 0.553175 0.913884 O\n0.446825 0.195050 0.913884 O\n0.140003 0.712231 0.404513 O\n0.856240 0.472993 0.250000 O\n0.386215 0.914187 0.750000 O\n",
"nsites": 35,
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"elements": [
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"density": 2.559022012645303,
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"volume": 508.1351265575029,
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"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
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"energy": -222.2561771,
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"spacegroup": 174
},
{
"id": "mp-1209467",
"created_at": "2022-09-04T14:48:11.021276Z",
"structure_string": "Rb4 Al4 Br16\n1.0\n7.669601 0.000000 0.000000\n0.000000 10.045059 0.000000\n0.000000 0.000000 12.233802\nRb Al Br\n4 4 16\ndirect\n0.250000 0.659918 0.184661 Rb\n0.750000 0.340082 0.815339 Rb\n0.750000 0.159918 0.315339 Rb\n0.250000 0.840082 0.684661 Rb\n0.250000 0.188812 0.062506 Al\n0.750000 0.811188 0.937494 Al\n0.750000 0.688812 0.437494 Al\n0.250000 0.311188 0.562506 Al\n0.250000 0.401231 0.388253 Br\n0.750000 0.598769 0.611747 Br\n0.750000 0.901231 0.111747 Br\n0.250000 0.098769 0.888253 Br\n0.250000 0.033361 0.203075 Br\n0.750000 0.966639 0.796925 Br\n0.750000 0.533361 0.296925 Br\n0.250000 0.466639 0.703075 Br\n0.004249 0.325097 0.082880 Br\n0.995751 0.674903 0.917120 Br\n0.995751 0.825097 0.417120 Br\n0.504249 0.674903 0.917120 Br\n0.004249 0.174903 0.582880 Br\n0.495751 0.325097 0.082880 Br\n0.495751 0.174903 0.582880 Br\n0.504249 0.825097 0.417120 Br\n",
"nsites": 24,
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"elements": [
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"volume": 942.5116135068282,
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"formula_full": "Rb4 Al4 Br16",
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{
"id": "mp-1227717",
"created_at": "2022-09-04T14:48:13.984553Z",
"structure_string": "Ca2 In3 Cu1\n1.0\n-4.771041 0.000000 0.000000\n-2.385520 -3.813698 4.232987\n2.385520 3.765620 4.189638\nCa In Cu\n2 3 1\ndirect\n0.749974 0.709030 0.208977 Ca\n0.249668 0.295072 0.794408 Ca\n0.461000 0.681349 0.603350 In\n0.051704 0.130779 0.234186 In\n0.937268 0.903629 0.778166 In\n0.550386 0.280141 0.380912 Cu\n",
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"formula_full": "Ca2 In3 Cu1",
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{
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}