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{
"id": "jvasp-94989",
"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
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{
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"created_at": "2022-09-04T14:37:19.034310Z",
"updated_at": "2022-09-04T14:37:19.034337Z",
"structure_string": "Sr2 Cl4 O8\n1.0\n5.953362 0.000000 0.000000\n0.000000 5.417897 -2.540679\n0.000000 -0.059969 6.919183\nSr Cl O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.250000 0.072501 0.145002 Cl\n0.250000 0.427499 0.854998 Cl\n0.750000 0.572501 0.145002 Cl\n0.750000 0.927500 0.854998 Cl\n0.596516 0.487836 0.288744 O\n0.096516 0.300908 0.288744 O\n0.903484 0.699092 0.711255 O\n0.403484 0.512165 0.711255 O\n0.903484 0.800908 0.288744 O\n0.596516 0.012164 0.711255 O\n0.403484 0.987836 0.288744 O\n0.096516 0.199092 0.711255 O\n",
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"formula_full": "Sr2 Cl4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-109912",
"created_at": "2022-09-04T14:38:18.310722Z",
"updated_at": "2022-09-04T14:38:18.310742Z",
"structure_string": "Sr2 Cl4 O4\n1.0\n5.535417 -0.103865 1.142866\n2.466866 4.956430 1.142866\n0.146439 0.088800 7.337381\nSr Cl O\n2 4 4\ndirect\n0.644539 0.355461 0.250000 Sr\n0.355463 0.644538 0.750000 Sr\n0.710704 0.932862 0.731210 Cl\n0.067138 0.289297 0.768791 Cl\n0.289298 0.067137 0.268791 Cl\n0.932864 0.710701 0.231210 Cl\n0.231024 0.593016 0.093425 O\n0.406985 0.768976 0.406576 O\n0.768978 0.406983 0.906576 O\n0.593017 0.231023 0.593425 O\n",
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"chemical_system": "Cl-O-Sr",
"density": 3.131958982922508,
"density_atomic": 0.049497750046775466,
"volume": 202.02938498315544,
"volume_molar": 12.166493940247921,
"formula_full": "Sr2 Cl4 O4",
"formula_reduced": "Sr(ClO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7778596317499998,
"spacegroup": 15
},
{
"id": "jvasp-96765",
"created_at": "2022-09-04T14:36:33.722766Z",
"updated_at": "2022-09-04T14:36:33.722790Z",
"structure_string": "Sr2 Cl4 O12\n1.0\n6.608621 -0.047147 -1.904700\n-3.487075 5.613948 -1.904700\n0.012360 0.022041 7.293459\nSr Cl O\n2 4 12\ndirect\n-0.000453 -0.000453 -0.000000 Sr\n0.749547 0.249547 0.500000 Sr\n0.613293 0.221220 0.959542 Cl\n0.261678 0.653751 0.040458 Cl\n0.971220 0.863293 0.459542 Cl\n0.403751 0.511678 0.540458 Cl\n0.609627 0.588520 0.742735 O\n0.845786 0.866892 0.257265 O\n0.363185 0.281383 0.387126 O\n0.191249 0.441745 0.581765 O\n0.726058 0.144256 0.112874 O\n0.616892 0.095785 0.757265 O\n0.338521 0.859627 0.242735 O\n0.359484 0.109980 0.918236 O\n0.191745 0.441249 0.081765 O\n0.859980 0.609484 0.418236 O\n0.031383 0.613185 0.887126 O\n0.894257 0.976058 0.612874 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cl-O-Sr",
"density": 3.131294477311581,
"density_atomic": 0.06667934334623522,
"volume": 269.9486692083073,
"volume_molar": 9.031493799706137,
"formula_full": "Sr2 Cl4 O12",
"formula_reduced": "Sr(ClO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 43
},
{
"id": "jvasp-110096",
"created_at": "2022-09-04T14:38:18.917310Z",
"updated_at": "2022-09-04T14:38:18.917343Z",
"structure_string": "Sr2 Cl2 O2\n1.0\n4.226384 0.000000 0.000000\n-2.113193 3.660156 0.000000\n-0.000000 -0.000000 9.499672\nSr Cl O\n2 2 2\ndirect\n0.666666 0.333334 0.437295 Sr\n0.333334 0.666667 0.937295 Sr\n0.666666 0.333334 0.747320 Cl\n0.333334 0.666667 0.247320 Cl\n0.000000 0.000000 0.988195 O\n0.000000 0.000000 0.488196 O\n",
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"formula_full": "Sr2 Cl2 O2",
"formula_reduced": "SrClO",
"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "jvasp-22525",
"created_at": "2022-09-04T14:37:10.887343Z",
"updated_at": "2022-09-04T14:37:10.887368Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 -0.000000 0.000000\n-0.000000 4.125880 0.000000\n-0.000000 0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.750000 0.750000 0.797495 Sr\n0.250000 0.250000 0.202505 Sr\n0.250000 0.250000 0.643908 Cl\n0.750000 0.750000 0.356092 Cl\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
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"volume": 118.83560803485376,
"volume_molar": 11.92741264810127,
"formula_full": "Sr2 Cl2 F2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-23865",
"created_at": "2022-09-04T14:37:33.933019Z",
"updated_at": "2022-09-04T14:37:33.933027Z",
"structure_string": "Sr2 Cl2 F2\n1.0\n4.125880 0.000000 -0.000000\n-0.000000 4.125880 -0.000000\n0.000000 -0.000000 6.980932\nSr Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.797495 Sr\n0.000000 0.500000 0.202505 Sr\n0.000000 0.500000 0.643908 Cl\n0.500000 0.000000 0.356092 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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],
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"volume": 118.83560803485376,
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"formula_full": "Sr2 Cl2 F2",
"formula_reduced": "SrClF",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-52141",
"created_at": "2022-09-04T14:37:13.683237Z",
"updated_at": "2022-09-04T14:37:13.683248Z",
"structure_string": "Sr2 Ce4 S8\n1.0\n7.494740 0.001454 -0.001609\n-2.496876 7.065049 0.001627\n-2.500247 -3.532308 6.119045\nSr Ce S\n2 4 8\ndirect\n0.125007 0.750000 0.874998 Sr\n0.374996 0.250000 0.625008 Sr\n0.249989 0.626377 0.376379 Ce\n0.623617 0.373616 0.250011 Ce\n0.750010 0.873616 0.123618 Ce\n0.876378 0.126377 0.749990 Ce\n0.990301 0.846834 0.491371 S\n0.991370 0.346833 0.490302 S\n0.508642 0.998951 0.355485 S\n0.143448 0.153158 0.144530 S\n0.356538 0.501064 0.009687 S\n0.509686 0.001064 0.856539 S\n0.644529 0.653158 0.643449 S\n0.855484 0.498951 0.008642 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.084790270244096,
"density_atomic": 0.04320582031305295,
"volume": 324.0304176280261,
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"formula_full": "Sr2 Ce4 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-94819",
"created_at": "2022-09-04T14:36:13.411625Z",
"updated_at": "2022-09-04T14:36:13.411652Z",
"structure_string": "Sr2 Ce2 N4\n1.0\n6.005683 0.108347 4.246546\n3.083813 3.789037 8.472356\n0.036639 0.053679 6.317848\nSr Ce N\n2 2 4\ndirect\n0.000719 0.989669 0.007987 Sr\n0.749581 0.489665 0.010257 Sr\n0.248298 0.482516 0.016325 Ce\n0.498300 0.982550 0.016198 Ce\n0.277834 0.038032 0.407438 N\n0.034674 0.488479 0.457197 N\n0.731439 0.988598 0.563323 N\n0.474514 0.537997 0.514133 N\n",
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"density": 6.107357475185529,
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"volume": 139.07221631778125,
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"formula_full": "Sr2 Ce2 N4",
"formula_reduced": "SrCeN2",
"formula_anonymous": "ABC2",
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"spacegroup": 46
},
{
"id": "jvasp-102907",
"created_at": "2022-09-04T14:36:39.077173Z",
"updated_at": "2022-09-04T14:36:39.077195Z",
"structure_string": "Sr2 Ce2 N4\n1.0\n4.732939 0.023633 -4.188293\n-0.944804 4.637737 -4.188293\n-0.019206 -0.023633 6.319980\nSr Ce N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750001 0.500001 Ce\n0.500001 0.500000 0.000001 Ce\n0.721984 0.721983 0.000001 N\n0.471984 0.971984 0.500002 N\n0.278017 0.278018 1.000000 N\n0.028017 0.528018 0.500001 N\n",
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"formula_full": "Sr2 Ce2 N4",
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},
{
"id": "jvasp-54793",
"created_at": "2022-09-04T14:38:16.259558Z",
"updated_at": "2022-09-04T14:38:16.259580Z",
"structure_string": "Sr2 Ce2 I8\n1.0\n7.376894 -0.001695 -0.000186\n-1.632882 8.419344 -0.006846\n-2.870303 -4.202032 7.413128\nSr Ce I\n2 2 8\ndirect\n0.385647 0.135645 0.271325 Sr\n0.614353 0.864354 0.728674 Sr\n0.749817 0.499810 -0.000382 Ce\n0.250182 0.500189 0.000381 Ce\n0.991756 0.258383 0.126121 I\n0.207417 0.800719 0.356230 I\n0.648741 0.555444 0.356201 I\n0.351259 0.444556 0.643798 I\n0.365696 0.132313 0.873909 I\n0.792583 0.199280 0.643770 I\n0.634304 0.867687 0.126090 I\n0.008243 0.741617 0.873878 I\n",
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],
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"volume": 460.1805288437027,
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"formula_full": "Sr2 Ce2 I8",
"formula_reduced": "SrCeI4",
"formula_anonymous": "ABC4",
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{
"id": "jvasp-91621",
"created_at": "2022-09-04T14:35:54.278002Z",
"updated_at": "2022-09-04T14:35:54.278027Z",
"structure_string": "Sr2 Cd4 Pd2\n1.0\n4.469896 -0.000000 -0.000000\n-2.234948 5.331229 0.000000\n-0.000000 0.000000 8.140413\nSr Cd Pd\n2 4 2\ndirect\n0.065965 0.131930 0.250000 Sr\n0.934035 0.868070 0.750000 Sr\n0.355629 0.711257 0.445229 Cd\n0.644372 0.288743 0.554770 Cd\n0.355629 0.711257 0.054771 Cd\n0.644372 0.288743 0.945229 Cd\n0.779052 0.558104 0.250000 Pd\n0.220948 0.441896 0.750000 Pd\n",
"nsites": 8,
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],
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"density": 7.170985752071446,
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"formula_full": "Sr2 Cd4 Pd2",
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"formula_anonymous": "ABC2",
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}
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}