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{
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{
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"formula_full": "Sr2 Pr1 V1 O6",
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"spacegroup": 225
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{
"id": "mp-1217973",
"created_at": "2022-09-04T14:43:36.696231Z",
"structure_string": "Sr1 Pr1 V1 O4\n1.0\n-1.956227 1.956227 6.342282\n1.956227 -1.956227 6.342282\n1.956227 1.956227 -6.342282\nSr Pr V O\n1 1 1 4\ndirect\n0.645610 0.645610 0.000000 Sr\n0.357929 0.357929 0.000000 Pr\n0.003000 0.003000 0.000000 V\n0.992278 0.492278 0.500000 O\n0.492278 0.992278 0.500000 O\n0.834298 0.834298 0.000000 O\n0.174608 0.174608 0.000000 O\n",
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"formula_full": "Sr1 Pr1 V1 O4",
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{
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"formula_full": "Sr2 Pr1 Ta1 O6",
"formula_reduced": "Sr2PrTaO6",
"formula_anonymous": "ABC2D6",
"energy": -83.50645830000002,
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"updated_at": "2021-11-28T01:34:53.268000Z",
"spacegroup": 225
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{
"id": "mp-1517092",
"created_at": "2022-09-04T14:40:06.242228Z",
"structure_string": "Sr2 Pr1 Sn1 O6\n1.0\n0.000000 -4.354668 -4.354668\n4.354668 -0.000000 -4.354668\n4.354668 -4.354668 -0.000000\nSr Pr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sn\n0.735895 0.264105 0.264105 O\n0.264105 0.735895 0.735895 O\n0.735895 0.264105 0.735895 O\n0.264105 0.735895 0.264105 O\n0.735895 0.735895 0.264105 O\n0.264105 0.264105 0.735895 O\n",
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"formula_full": "Sr2 Pr1 Sn1 O6",
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{
"id": "mp-1517243",
"created_at": "2022-09-04T14:42:02.496936Z",
"structure_string": "Sr8 Pr4 Sn4 O24\n1.0\n8.632948 -0.000000 0.000000\n0.000000 8.632948 -0.000000\n0.000000 -0.000000 8.632948\nSr Pr Sn O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Sn\n0.250000 0.750000 0.750000 Sn\n0.750000 0.250000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.211602 0.296410 0.484370 O\n0.211602 0.703590 0.515630 O\n0.788398 0.296410 0.515630 O\n0.788398 0.703590 0.484370 O\n0.296410 0.484370 0.211602 O\n0.703590 0.515630 0.211602 O\n0.296410 0.515630 0.788398 O\n0.703590 0.484370 0.788398 O\n0.484370 0.211602 0.296410 O\n0.515630 0.211602 0.703590 O\n0.515630 0.788398 0.296410 O\n0.484370 0.788398 0.703590 O\n0.288398 0.203590 0.015630 O\n0.288398 0.796410 0.984370 O\n0.711602 0.203590 0.984370 O\n0.711602 0.796410 0.015630 O\n0.203590 0.015630 0.288398 O\n0.796410 0.984370 0.288398 O\n0.203590 0.984370 0.711602 O\n0.796410 0.015630 0.711602 O\n0.015630 0.288398 0.203590 O\n0.984370 0.288398 0.796410 O\n0.984370 0.711602 0.203590 O\n0.015630 0.711602 0.796410 O\n",
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"formula_full": "Sr8 Pr4 Sn4 O24",
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{
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"structure_string": "Sr2 Pr2 Sc2 O8\n1.0\n2.858333 -6.226321 0.000000\n2.858333 6.226321 0.000000\n0.000000 0.000000 5.887512\nSr Pr Sc O\n2 2 2 8\ndirect\n0.604256 0.395744 0.513416 Sr\n0.395744 0.604256 0.013416 Sr\n0.891099 0.108901 0.483779 Pr\n0.108901 0.891099 0.983779 Pr\n0.254108 0.745892 0.495572 Sc\n0.745892 0.254108 0.995572 Sc\n0.016928 0.472621 0.741325 O\n0.983072 0.527379 0.241325 O\n0.472621 0.016928 0.241325 O\n0.527379 0.983072 0.741325 O\n0.583375 0.416625 0.936567 O\n0.930032 0.069968 0.088015 O\n0.416625 0.583375 0.436567 O\n0.069968 0.930032 0.588015 O\n",
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{
"id": "mp-1217978",
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"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n-2.021864 2.021864 6.307222\n2.021864 -2.021864 6.307222\n2.021864 2.021864 -6.307222\nSr Pr Sc O\n1 1 1 4\ndirect\n0.646793 0.646793 0.000000 Sr\n0.361086 0.361086 0.000000 Pr\n0.004913 0.004913 0.000000 Sc\n0.489993 0.989993 0.500000 O\n0.989993 0.489993 0.500000 O\n0.831221 0.831221 0.000000 O\n0.176000 0.176000 0.000000 O\n",
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{
"id": "mp-1520081",
"created_at": "2022-09-04T14:46:06.348498Z",
"structure_string": "Sr2 Pr1 Sb1 O6\n1.0\n0.000000 -4.300668 -4.300668\n4.300668 0.000000 -4.300668\n4.300668 -4.300668 0.000000\nSr Pr Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.732072 0.267928 0.267928 O\n0.267928 0.732072 0.732072 O\n0.732072 0.267928 0.732072 O\n0.267928 0.732072 0.267928 O\n0.732072 0.732072 0.267928 O\n0.267928 0.267928 0.732072 O\n",
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{
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"structure_string": "Sr8 Pr4 Sb4 O24\n1.0\n8.531406 0.000000 0.000000\n0.000000 8.531406 -0.000000\n0.000000 -0.000000 8.531406\nSr Pr Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.215175 0.293103 0.479990 O\n0.215175 0.706897 0.520010 O\n0.784825 0.293103 0.520010 O\n0.784825 0.706897 0.479990 O\n0.293103 0.479990 0.215175 O\n0.706897 0.520010 0.215175 O\n0.293103 0.520010 0.784825 O\n0.706897 0.479990 0.784825 O\n0.479990 0.215175 0.293103 O\n0.520010 0.215175 0.706897 O\n0.520010 0.784825 0.293103 O\n0.479990 0.784825 0.706897 O\n0.284825 0.206897 0.020010 O\n0.284825 0.793103 0.979990 O\n0.715175 0.206897 0.979990 O\n0.715175 0.793103 0.020010 O\n0.206897 0.020010 0.284825 O\n0.793103 0.979990 0.284825 O\n0.206897 0.979990 0.715175 O\n0.793103 0.020010 0.715175 O\n0.020010 0.284825 0.206897 O\n0.979990 0.284825 0.793103 O\n0.979990 0.715175 0.206897 O\n0.020010 0.715175 0.793103 O\n",
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{
"id": "mp-1218742",
"created_at": "2022-09-04T14:45:40.465067Z",
"structure_string": "Sr2 Pr2 Pt1 O6\n1.0\n6.247705 -3.021252 0.000000\n6.247705 3.021252 0.000000\n4.786694 0.000000 5.024873\nSr Pr Pt O\n2 2 1 6\ndirect\n0.164619 0.164619 0.164619 Sr\n0.835381 0.835381 0.835381 Sr\n0.641480 0.641480 0.641480 Pr\n0.358520 0.358520 0.358520 Pr\n0.000000 0.000000 0.000000 Pt\n0.763938 0.421316 0.034600 O\n0.421316 0.034600 0.763938 O\n0.034600 0.763938 0.421316 O\n0.236062 0.578684 0.965400 O\n0.578684 0.965400 0.236062 O\n0.965400 0.236062 0.578684 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Pt",
"O"
],
"chemical_system": "O-Pr-Pt-Sr",
"density": 6.548878380199591,
"density_atomic": 0.0579869322948269,
"volume": 189.69791235156143,
"volume_molar": 10.385341182356779,
"formula_full": "Sr2 Pr2 Pt1 O6",
"formula_reduced": "Sr2Pr2PtO6",
"formula_anonymous": "AB2C2D6",
"energy": -78.6999305,
"energy_per_atom": -7.154539136363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.5779305,
"band_gap": 0.8192999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.293000Z",
"spacegroup": 148
},
{
"id": "mp-1518098",
"created_at": "2022-09-04T14:43:55.098621Z",
"structure_string": "Sr2 Pr1 Ni1 O6\n1.0\n-0.000000 -4.146541 -4.146541\n4.146541 -0.000000 -4.146541\n4.146541 -4.146541 0.000000\nSr Pr Ni 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 Ni\n0.775701 0.224299 0.224299 O\n0.224299 0.775701 0.775701 O\n0.775701 0.224299 0.775701 O\n0.224299 0.775701 0.224299 O\n0.775701 0.775701 0.224299 O\n0.224299 0.224299 0.775701 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr-Sr",
"density": 5.483176287373794,
"density_atomic": 0.07013133603937063,
"volume": 142.58961207278523,
"volume_molar": 8.58694714816108,
"formula_full": "Sr2 Pr1 Ni1 O6",
"formula_reduced": "Sr2PrNiO6",
"formula_anonymous": "ABC2D6",
"energy": -66.87436466,
"energy_per_atom": -6.687436465999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.21136466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.001000Z",
"spacegroup": 225
}
]
}