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{
"id": "mp-1521474",
"created_at": "2022-09-04T14:46:00.693091Z",
"structure_string": "Sr2 Pr1 Ge1 O6\n1.0\n0.000000 -4.211993 -4.211993\n4.211993 -0.000000 -4.211993\n4.211993 -4.211993 -0.000000\nSr Pr Ge O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.000000 0.000000 Ge\n0.774276 0.225724 0.225724 O\n0.225724 0.774276 0.774276 O\n0.774276 0.225724 0.774276 O\n0.225724 0.774276 0.225724 O\n0.774276 0.774276 0.225724 O\n0.225724 0.225724 0.774276 O\n",
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"formula_full": "Sr2 Pr1 Ge1 O6",
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{
"id": "mp-1218718",
"created_at": "2022-09-04T14:46:41.406217Z",
"structure_string": "Sr4 Pr2 Ga2 O10\n1.0\n-6.857386 0.011221 0.000000\n-0.011221 6.857386 0.000000\n-3.434303 3.434303 -5.701201\nSr Pr Ga O\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Sr\n0.750000 0.750000 0.500000 Sr\n0.825549 0.674451 0.000000 Sr\n0.174451 0.325549 0.000000 Sr\n0.678890 0.178890 0.000000 Pr\n0.321110 0.821110 0.000000 Pr\n0.752297 0.252297 0.495406 Ga\n0.247703 0.747703 0.504594 Ga\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.217158 0.998564 0.284278 O\n0.498564 0.717158 0.284278 O\n0.003920 0.503920 0.289723 O\n0.706356 0.206356 0.289723 O\n0.782842 0.001436 0.715722 O\n0.501436 0.282842 0.715722 O\n0.996080 0.496080 0.710277 O\n0.293644 0.793644 0.710277 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ga-O-Pr-Sr",
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"volume": 268.0910913641109,
"volume_molar": 8.96934604831498,
"formula_full": "Sr4 Pr2 Ga2 O10",
"formula_reduced": "Sr2PrGaO5",
"formula_anonymous": "ABC2D5",
"energy": -127.12736422,
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"updated_at": "2021-11-28T01:37:47.060000Z",
"spacegroup": 69
},
{
"id": "mp-1218050",
"created_at": "2022-09-04T14:43:36.634505Z",
"structure_string": "Sr2 Pr2 Ga6 O14\n1.0\n5.710269 -5.737416 0.000000\n5.710269 5.737416 0.000000\n0.000000 0.000000 5.367937\nSr Pr Ga O\n2 2 6 14\ndirect\n0.161556 0.838444 0.490178 Sr\n0.838444 0.161556 0.490178 Sr\n0.662761 0.662761 0.510928 Pr\n0.337239 0.337239 0.510928 Pr\n0.357167 0.642833 0.034627 Ga\n0.855485 0.855485 0.965757 Ga\n0.642833 0.357167 0.034627 Ga\n0.144515 0.144515 0.965757 Ga\n0.500000 0.000000 0.998476 Ga\n0.000000 0.500000 0.998476 Ga\n0.000000 0.000000 0.813695 O\n0.500000 0.500000 0.205489 O\n0.418873 0.835163 0.205028 O\n0.906297 0.659164 0.791008 O\n0.581127 0.164837 0.205028 O\n0.093703 0.340836 0.791008 O\n0.340836 0.093703 0.791008 O\n0.835163 0.418873 0.205028 O\n0.659164 0.906297 0.791008 O\n0.164837 0.581127 0.205028 O\n0.369729 0.630271 0.695780 O\n0.850585 0.850585 0.302589 O\n0.630271 0.369729 0.695780 O\n0.149415 0.149415 0.302589 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ga-O-Pr-Sr",
"density": 5.190253280071221,
"density_atomic": 0.06823401524276089,
"volume": 351.73073011479005,
"volume_molar": 8.82571652653682,
"formula_full": "Sr2 Pr2 Ga6 O14",
"formula_reduced": "SrPrGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.27357811,
"energy_per_atom": -7.011399087916666,
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"energy_uncorrected": -158.65557811,
"band_gap": 3.2388,
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"updated_at": "2021-11-28T01:36:13.339000Z",
"spacegroup": 35
},
{
"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",
"nsites": 20,
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"elements": [
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"chemical_system": "Fe-O-Pr-Sr",
"density": 6.28247915811978,
"density_atomic": 0.08173993761052077,
"volume": 244.67843485882221,
"volume_molar": 7.367439878281591,
"formula_full": "Sr1 Pr3 Fe4 O12",
"formula_reduced": "SrPr3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -161.91166868,
"energy_per_atom": -8.095583434,
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"updated_at": "2021-11-28T01:34:27.695000Z",
"spacegroup": 6
},
{
"id": "mp-1218794",
"created_at": "2022-09-04T14:47:19.316071Z",
"structure_string": "Sr4 Pr2 Fe6 O18\n1.0\n2.765544 4.796964 0.000000\n-2.765544 4.796964 0.000000\n0.000000 0.148422 13.569239\nSr Pr Fe O\n4 2 6 18\ndirect\n0.832423 0.832423 0.083974 Sr\n0.165214 0.165214 0.417241 Sr\n0.167577 0.167577 0.916026 Sr\n0.834786 0.834786 0.582759 Sr\n0.507566 0.507566 0.750476 Pr\n0.492434 0.492434 0.249524 Pr\n0.166512 0.166512 0.166019 Fe\n0.500000 0.500000 0.500000 Fe\n0.833488 0.833488 0.833981 Fe\n0.500000 0.500000 0.000000 Fe\n0.833298 0.833298 0.334485 Fe\n0.166702 0.166702 0.665515 Fe\n0.324290 0.810115 0.095788 O\n0.650710 0.157342 0.421160 O\n0.974703 0.484617 0.756535 O\n0.189885 0.675710 0.904212 O\n0.515383 0.025297 0.243465 O\n0.842658 0.349290 0.578840 O\n0.810115 0.324290 0.095788 O\n0.157342 0.650710 0.421160 O\n0.484617 0.974703 0.756535 O\n0.675710 0.189885 0.904212 O\n0.025297 0.515383 0.243465 O\n0.349290 0.842658 0.578840 O\n0.679048 0.679048 0.928651 O\n0.014378 0.014378 0.263215 O\n0.351890 0.351890 0.603264 O\n0.320952 0.320952 0.071349 O\n0.648110 0.648110 0.396736 O\n0.985622 0.985622 0.736785 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-O-Pr-Sr",
"density": 5.790058636109223,
"density_atomic": 0.08332757351175271,
"volume": 360.0248841491674,
"volume_molar": 7.227068431496597,
"formula_full": "Sr4 Pr2 Fe6 O18",
"formula_reduced": "Sr2Pr(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -228.44558818,
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"updated_at": "2021-11-28T01:38:06.581000Z",
"spacegroup": 12
},
{
"id": "mp-1218069",
"created_at": "2022-09-04T14:40:18.703409Z",
"structure_string": "Sr2 Pr2 Fe4 O12\n1.0\n5.549195 0.000000 0.000000\n0.000000 5.584127 0.000000\n0.000000 0.000000 7.844744\nSr Pr Fe O\n2 2 4 12\ndirect\n0.762857 0.498856 0.500000 Sr\n0.237143 0.998856 0.000000 Sr\n0.277786 0.011380 0.500000 Pr\n0.722214 0.511380 0.000000 Pr\n0.246871 0.500621 0.749724 Fe\n0.753129 0.000621 0.249724 Fe\n0.246871 0.500621 0.250276 Fe\n0.753129 0.000621 0.750276 Fe\n0.973337 0.722349 0.787264 O\n0.489876 0.759494 0.216406 O\n0.510124 0.259494 0.283594 O\n0.026663 0.222349 0.712736 O\n0.510124 0.259494 0.716406 O\n0.026663 0.222349 0.287264 O\n0.973337 0.722349 0.212736 O\n0.489876 0.759494 0.783594 O\n0.245225 0.578722 0.500000 O\n0.736084 0.946115 0.500000 O\n0.263916 0.446115 0.000000 O\n0.754775 0.078722 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.9595668247306826,
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"volume": 243.0882957529517,
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"formula_full": "Sr2 Pr2 Fe4 O12",
"formula_reduced": "SrPr(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.14293735,
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"updated_at": "2021-11-28T01:35:05.871000Z",
"spacegroup": 31
},
{
"id": "mp-17660",
"created_at": "2022-09-04T14:47:57.612176Z",
"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",
"nsites": 24,
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"elements": [
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],
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"density": 5.546723513248103,
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"volume": 633.417691109187,
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"formula_full": "Sr4 Pr4 Cu4 Se12",
"formula_reduced": "SrPrCuSe3",
"formula_anonymous": "ABCD3",
"energy": -126.69355323000002,
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"updated_at": "2021-11-28T01:38:19.167000Z",
"spacegroup": 62
},
{
"id": "mp-1218599",
"created_at": "2022-09-04T14:44:04.991974Z",
"structure_string": "Sr6 Pr3 Cu6 O17\n1.0\n-1.897150 5.786366 10.161182\n1.897150 -5.786366 10.161182\n1.897150 5.786366 -10.161182\nSr Pr Cu O\n6 3 6 17\ndirect\n0.143382 0.824049 0.324926 Sr\n0.856618 0.181544 0.680667 Sr\n0.500877 0.181544 0.324926 Sr\n0.499123 0.824049 0.680667 Sr\n0.802740 0.801753 0.999013 Sr\n0.197260 0.196273 0.999013 Sr\n0.000000 0.002820 0.002820 Pr\n0.296451 0.983433 0.279884 Pr\n0.703549 0.983433 0.686982 Pr\n0.750592 0.396197 0.352301 Cu\n0.249408 0.601709 0.645605 Cu\n0.956104 0.601709 0.352301 Cu\n0.043896 0.396197 0.645605 Cu\n0.413936 0.457679 0.043743 Cu\n0.586064 0.629807 0.043743 Cu\n0.862918 0.501804 0.364722 O\n0.137082 0.501804 0.638886 O\n0.048968 0.906226 0.141202 O\n0.951032 0.092233 0.857258 O\n0.234976 0.092233 0.141202 O\n0.765024 0.906226 0.857258 O\n0.743000 0.576628 0.157223 O\n0.257000 0.414223 0.833628 O\n0.580595 0.414223 0.157223 O\n0.419405 0.576628 0.833628 O\n0.319769 0.307971 0.988202 O\n0.680231 0.668433 0.988202 O\n0.642039 0.298184 0.341858 O\n0.357961 0.699819 0.656146 O\n0.043673 0.699819 0.341858 O\n0.956327 0.298184 0.656146 O\n0.500000 0.778166 0.278166 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cu-O-Pr-Sr",
"density": 5.96102377021399,
"density_atomic": 0.07171965411132863,
"volume": 446.1817391133426,
"volume_molar": 8.396778867131708,
"formula_full": "Sr6 Pr3 Cu6 O17",
"formula_reduced": "Sr6Pr3Cu6O17",
"formula_anonymous": "A3B6C6D17",
"energy": -211.37408887,
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"updated_at": "2021-11-28T01:36:27.047000Z",
"spacegroup": 44
},
{
"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",
"nsites": 20,
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"elements": [
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"density": 6.3823821981894,
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"volume": 230.19825059012032,
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"formula_full": "Sr2 Pr2 Co4 O12",
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"energy": -145.94458756999998,
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"spacegroup": 7
},
{
"id": "mp-1517407",
"created_at": "2022-09-04T14:42:03.053603Z",
"structure_string": "Sr2 Pr1 Co1 O6\n1.0\n0.000000 -4.141842 -4.141842\n4.141842 0.000000 -4.141842\n4.141842 -4.141842 0.000000\nSr Pr Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Co\n0.775868 0.224132 0.224132 O\n0.224132 0.775868 0.775868 O\n0.775868 0.224132 0.775868 O\n0.224132 0.775868 0.224132 O\n0.775868 0.775868 0.224132 O\n0.224132 0.224132 0.775868 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.504661845163229,
"density_atomic": 0.07037030302584488,
"volume": 142.1053991529254,
"volume_molar": 8.557787164549016,
"formula_full": "Sr2 Pr1 Co1 O6",
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