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{
"id": "mp-1187207",
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{
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{
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"formula_full": "Sr1 Pr3 Cr1 Ni1 O8",
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"spacegroup": 38
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{
"id": "mp-1218104",
"created_at": "2022-09-04T14:39:06.895950Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
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"elements": [
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"formula_full": "Sr1 Pr3 Fe4 O12",
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{
"id": "mp-1218014",
"created_at": "2022-09-04T14:40:16.705079Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n5.604547 -5.609598 0.000000\n5.604547 5.609598 0.000000\n0.000000 0.000000 5.257564\nSr Pr Al O\n2 2 6 14\ndirect\n0.161478 0.838521 0.489670 Sr\n0.838521 0.161479 0.489670 Sr\n0.662841 0.662841 0.511455 Pr\n0.337159 0.337159 0.511455 Pr\n0.358519 0.641481 0.039437 Al\n0.855789 0.855789 0.961045 Al\n0.641481 0.358519 0.039437 Al\n0.144211 0.144211 0.961045 Al\n0.500000 0.000000 0.998792 Al\n0.000000 0.500000 0.998792 Al\n0.368763 0.631237 0.706921 O\n0.848686 0.848686 0.291670 O\n0.631237 0.368763 0.706921 O\n0.151314 0.151314 0.291670 O\n0.000000 0.000000 0.833898 O\n0.500000 0.500000 0.191394 O\n0.419051 0.833553 0.188092 O\n0.908370 0.661092 0.806090 O\n0.580949 0.166447 0.188092 O\n0.091630 0.338908 0.806090 O\n0.338908 0.091630 0.806090 O\n0.833553 0.419051 0.188092 O\n0.661092 0.908370 0.806090 O\n0.166447 0.580949 0.188092 O\n",
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"chemical_system": "Al-O-Pr-Sr",
"density": 4.234059419604197,
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"formula_full": "Sr2 Pr2 Al6 O14",
"formula_reduced": "SrPrAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -189.9282922,
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"updated_at": "2021-11-28T01:34:55.802000Z",
"spacegroup": 35
},
{
"id": "mp-1217963",
"created_at": "2022-09-04T14:41:14.853711Z",
"structure_string": "Sr1 Pr1 Al1 O4\n1.0\n-1.890367 1.890367 6.254481\n1.890367 -1.890367 6.254481\n1.890367 1.890367 -6.254481\nSr Pr Al O\n1 1 1 4\ndirect\n0.643473 0.643473 0.000000 Sr\n0.359442 0.359442 0.000000 Pr\n0.004449 0.004449 0.000000 Al\n0.839160 0.839160 0.000000 O\n0.164599 0.164599 0.000000 O\n0.994439 0.494439 0.500000 O\n0.494439 0.994439 0.500000 O\n",
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"volume": 89.4012360552874,
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"formula_full": "Sr1 Pr1 Al1 O4",
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{
"id": "mp-1218091",
"created_at": "2022-09-04T14:40:20.768116Z",
"structure_string": "Sr2 Pr2 Co4 O12\n1.0\n5.489401 0.000000 0.000000\n0.000000 5.551579 0.000000\n0.000000 5.435582 7.553714\nSr Pr Co O\n2 2 4 12\ndirect\n0.761874 0.248270 0.250999 Sr\n0.238126 0.248270 0.750999 Sr\n0.728894 0.759176 0.749251 Pr\n0.271106 0.759176 0.249251 Pr\n0.752177 0.999978 0.000056 Co\n0.247823 0.999978 0.500056 Co\n0.754149 0.499959 0.500053 Co\n0.245851 0.499959 0.000053 Co\n0.015573 0.185257 0.033804 O\n0.984427 0.185257 0.533804 O\n0.497879 0.799325 0.969157 O\n0.502121 0.799325 0.469157 O\n0.743640 0.698236 0.254209 O\n0.256360 0.698236 0.754209 O\n0.751627 0.319455 0.745979 O\n0.248373 0.319455 0.245979 O\n0.027003 0.772233 0.465882 O\n0.972997 0.772233 0.965882 O\n0.485160 0.218112 0.530610 O\n0.514840 0.218112 0.030610 O\n",
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"formula_full": "Sr2 Pr2 Co4 O12",
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{
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"created_at": "2022-09-04T14:45:03.231155Z",
"structure_string": "Sr2 Pr2 Co2 Ru2 O12\n1.0\n5.662629 0.000000 0.000000\n0.000000 5.612396 0.000000\n0.000000 5.596693 7.927607\nSr Pr Co Ru O\n2 2 2 2 12\ndirect\n0.215392 0.245537 0.249354 Sr\n0.784608 0.245537 0.749354 Sr\n0.297673 0.758593 0.751819 Pr\n0.702327 0.758593 0.251819 Pr\n0.754095 0.500166 0.000167 Co\n0.245905 0.500166 0.500167 Co\n0.751928 0.000617 0.499770 Ru\n0.248072 0.000617 0.999770 Ru\n0.762306 0.328084 0.257036 O\n0.237694 0.328084 0.757036 O\n0.729336 0.692587 0.743139 O\n0.270664 0.692587 0.243139 O\n0.038762 0.154621 0.543188 O\n0.961238 0.154621 0.043188 O\n0.474619 0.825089 0.461977 O\n0.525381 0.825089 0.961977 O\n0.950456 0.755480 0.457607 O\n0.049544 0.755480 0.957607 O\n0.536952 0.239225 0.535942 O\n0.463048 0.239225 0.035942 O\n",
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{
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"structure_string": "Sr1 Pr1 Cr1 Sn1 O6\n1.0\n0.000000 -4.013732 -4.013732\n4.013732 0.000000 -4.013732\n4.013732 -4.013732 0.000000\nSr Pr Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753410 0.246590 0.246590 O\n0.246590 0.753410 0.753410 O\n0.753410 0.246590 0.753410 O\n0.246590 0.753410 0.246590 O\n0.753410 0.753410 0.246590 O\n0.246590 0.246590 0.753410 O\n",
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"elements": [
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"density": 6.358886392703452,
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"volume": 129.32280280660274,
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"formula_full": "Sr1 Pr1 Cr1 Sn1 O6",
"formula_reduced": "SrPrCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.35504264,
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{
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"structure_string": "Sr4 Pr4 Cu4 Se12\n1.0\n4.181160 0.000000 0.000000\n0.000000 11.104253 0.000000\n0.000000 0.000000 13.642817\nSr Pr Cu Se\n4 4 4 12\ndirect\n0.750000 0.215475 0.500148 Sr\n0.250000 0.784525 0.499852 Sr\n0.750000 0.715475 0.999852 Sr\n0.250000 0.284525 0.000148 Sr\n0.750000 0.481017 0.262818 Pr\n0.250000 0.518983 0.737182 Pr\n0.750000 0.981017 0.237182 Pr\n0.250000 0.018983 0.762818 Pr\n0.250000 0.233842 0.276643 Cu\n0.750000 0.766158 0.723357 Cu\n0.250000 0.733842 0.223357 Cu\n0.750000 0.266158 0.776643 Cu\n0.750000 0.102836 0.899211 Se\n0.250000 0.897164 0.100789 Se\n0.750000 0.602836 0.600789 Se\n0.250000 0.397164 0.399211 Se\n0.250000 0.052261 0.384135 Se\n0.750000 0.947739 0.615865 Se\n0.250000 0.552261 0.115865 Se\n0.750000 0.447739 0.884135 Se\n0.750000 0.237429 0.170147 Se\n0.250000 0.762571 0.829853 Se\n0.750000 0.737429 0.329853 Se\n0.250000 0.262571 0.670147 Se\n",
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"density": 5.546723513248103,
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:43:59.523614Z",
"structure_string": "Sr1 Pr1 Dy1 Co1 O6\n1.0\n0.000000 -4.024030 -4.024030\n4.024030 -0.000000 -4.024030\n4.024030 -4.024030 0.000000\nSr Pr Dy Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Dy\n-0.000000 -0.000000 -0.000000 Co\n0.768880 0.231120 0.231120 O\n0.231120 0.768880 0.768880 O\n0.768880 0.231120 0.768880 O\n0.231120 0.768880 0.231120 O\n0.768880 0.768880 0.231120 O\n0.231120 0.231120 0.768880 O\n",
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"formula_full": "Sr1 Pr1 Dy1 Co1 O6",
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{
"id": "mp-1518138",
"created_at": "2022-09-04T14:41:49.120438Z",
"structure_string": "Sr1 Pr1 Dy1 Fe1 O6\n1.0\n-0.000000 -4.093135 -4.093135\n4.093135 0.000000 -4.093135\n4.093135 -4.093135 -0.000000\nSr Pr Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.736001 0.263999 0.263999 O\n0.263999 0.736001 0.736001 O\n0.736001 0.263999 0.736001 O\n0.263999 0.736001 0.263999 O\n0.736001 0.736001 0.263999 O\n0.263999 0.263999 0.736001 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-O-Pr-Sr",
"density": 6.572732806609978,
"density_atomic": 0.07291246784644256,
"volume": 137.1507548072645,
"volume_molar": 8.259411507895935,
"formula_full": "Sr1 Pr1 Dy1 Fe1 O6",
"formula_reduced": "SrPrDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.76163054,
"energy_per_atom": -7.7761630539999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.38363054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.478000Z",
"spacegroup": 216
}
]
}