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{
"id": "mp-1518518",
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"structure_string": "Pr1 Zn1 Bi2 O6\n1.0\n-0.000000 -5.958209 0.000000\n-2.979105 2.979105 -4.147871\n5.958209 -0.000000 0.000000\nPr Zn Bi O\n1 1 2 6\ndirect\n-0.000000 -0.000000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Zn\n0.250000 0.500000 0.750000 Bi\n0.750000 0.500000 0.250000 Bi\n0.730630 0.461260 0.730630 O\n0.269370 0.538740 0.269370 O\n0.643120 -0.000000 0.174108 O\n0.356880 -0.000000 0.825892 O\n0.825892 -0.000000 0.643120 O\n0.174108 -0.000000 0.356880 O\n",
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{
"id": "mp-1518425",
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"structure_string": "Pr4 Zn4 Bi8 O24\n1.0\n8.451030 0.000000 0.000000\n0.000000 8.451030 0.000000\n0.000000 0.000000 8.451030\nPr Zn Bi O\n4 4 8 24\ndirect\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 Zn\n0.250000 0.750000 0.750000 Zn\n0.750000 0.250000 0.750000 Zn\n0.750000 0.750000 0.250000 Zn\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.199058 0.320435 0.484996 O\n0.199058 0.679565 0.515004 O\n0.800942 0.320435 0.515004 O\n0.800942 0.679565 0.484996 O\n0.320435 0.484996 0.199058 O\n0.679565 0.515004 0.199058 O\n0.320435 0.515004 0.800942 O\n0.679565 0.484996 0.800942 O\n0.484996 0.199058 0.320435 O\n0.515004 0.199058 0.679565 O\n0.515004 0.800942 0.320435 O\n0.484996 0.800942 0.679565 O\n0.300942 0.179565 0.015004 O\n0.300942 0.820435 0.984996 O\n0.699058 0.179565 0.984996 O\n0.699058 0.820435 0.015004 O\n0.179565 0.015004 0.300942 O\n0.820435 0.984996 0.300942 O\n0.179565 0.984996 0.699058 O\n0.820435 0.015004 0.699058 O\n0.015004 0.300942 0.179565 O\n0.984996 0.300942 0.820435 O\n0.984996 0.699058 0.179565 O\n0.015004 0.699058 0.820435 O\n",
"nsites": 40,
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"elements": [
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"density": 7.9264332433761755,
"density_atomic": 0.06627215014518512,
"volume": 603.5717856199076,
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"formula_full": "Pr4 Zn4 Bi8 O24",
"formula_reduced": "PrZn(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -246.01856287,
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"updated_at": "2021-11-28T01:35:50.343000Z",
"spacegroup": 201
},
{
"id": "mp-1044507",
"created_at": "2022-09-04T14:39:30.218724Z",
"structure_string": "Pr2 Zn2 Bi4 O12\n1.0\n5.715399 0.000000 0.000000\n0.000000 6.495969 0.000000\n0.000000 0.000000 8.635236\nPr Zn Bi O\n2 2 4 12\ndirect\n0.039025 0.666184 0.000000 Pr\n0.539025 0.333816 0.500000 Pr\n0.528952 0.402161 0.000000 Zn\n0.028952 0.597839 0.500000 Zn\n0.006864 0.218612 0.758322 Bi\n0.006864 0.218612 0.241678 Bi\n0.506864 0.781388 0.258322 Bi\n0.506864 0.781388 0.741678 Bi\n0.130531 0.267076 0.500000 O\n0.160579 0.913794 0.814708 O\n0.160579 0.913794 0.185292 O\n0.307268 0.457696 0.173357 O\n0.307268 0.457696 0.826643 O\n0.352794 0.690649 0.500000 O\n0.630531 0.732924 0.000000 O\n0.660579 0.086206 0.685292 O\n0.660579 0.086206 0.314708 O\n0.807268 0.542304 0.673357 O\n0.807268 0.542304 0.326643 O\n0.852794 0.309351 0.000000 O\n",
"nsites": 20,
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"formula_full": "Pr2 Zn2 Bi4 O12",
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"updated_at": "2021-11-28T01:34:39.862000Z",
"spacegroup": 31
},
{
"id": "mp-1044793",
"created_at": "2022-09-04T14:45:13.327011Z",
"structure_string": "Pr2 Zn2 Co4 O12\n1.0\n5.327707 0.000000 0.000000\n0.000000 5.373464 0.000000\n0.000000 0.000000 7.712561\nPr Zn Co O\n2 2 4 12\ndirect\n0.004422 0.712825 0.000000 Pr\n0.504422 0.287175 0.500000 Pr\n0.481417 0.207265 0.000000 Zn\n0.981417 0.792735 0.500000 Zn\n0.995592 0.245058 0.750109 Co\n0.995592 0.245058 0.249891 Co\n0.495592 0.754942 0.250109 Co\n0.495592 0.754942 0.749891 Co\n0.077514 0.187369 0.500000 O\n0.216157 0.996086 0.807002 O\n0.216157 0.996086 0.192998 O\n0.324520 0.465005 0.190262 O\n0.324520 0.465005 0.809738 O\n0.363355 0.724665 0.500000 O\n0.577514 0.812631 0.000000 O\n0.716157 0.003914 0.692998 O\n0.716157 0.003914 0.307002 O\n0.824520 0.534995 0.690262 O\n0.824520 0.534995 0.309738 O\n0.863355 0.275335 0.000000 O\n",
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"chemical_system": "Co-O-Pr-Zn",
"density": 6.320051291412963,
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"volume": 220.79706095110552,
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"formula_full": "Pr2 Zn2 Co4 O12",
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"spacegroup": 31
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{
"id": "mp-1044753",
"created_at": "2022-09-04T14:44:50.142335Z",
"structure_string": "Pr2 Zn2 Cr4 O12\n1.0\n5.306764 0.000000 0.000000\n0.000000 5.404597 0.000000\n0.000000 0.000000 7.755670\nPr Zn Cr O\n2 2 4 12\ndirect\n0.008124 0.701115 0.000000 Pr\n0.508124 0.298885 0.500000 Pr\n0.491307 0.220463 0.000000 Zn\n0.991307 0.779537 0.500000 Zn\n0.996308 0.242711 0.748586 Cr\n0.996308 0.242711 0.251414 Cr\n0.496308 0.757289 0.248586 Cr\n0.496308 0.757289 0.751414 Cr\n0.082115 0.192750 0.500000 O\n0.218860 0.961680 0.802496 O\n0.218860 0.961680 0.197504 O\n0.307065 0.441436 0.192122 O\n0.307065 0.441436 0.807878 O\n0.374966 0.728428 0.500000 O\n0.582115 0.807250 0.000000 O\n0.718860 0.038320 0.697504 O\n0.718860 0.038320 0.302496 O\n0.807065 0.558564 0.692122 O\n0.807065 0.558564 0.307878 O\n0.874966 0.271572 0.000000 O\n",
"nsites": 20,
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"formula_full": "Pr2 Zn2 Cr4 O12",
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{
"id": "mp-1042278",
"created_at": "2022-09-04T14:39:33.744366Z",
"structure_string": "Pr2 Zn2 Cu4 O12\n1.0\n5.216947 0.000000 0.000000\n0.000000 5.427238 0.000000\n0.000000 0.000000 7.604947\nPr Zn Cu O\n2 2 4 12\ndirect\n0.011607 0.705992 0.000000 Pr\n0.511607 0.294008 0.500000 Pr\n0.474775 0.196738 0.000000 Zn\n0.974775 0.803262 0.500000 Zn\n0.999203 0.247116 0.751522 Cu\n0.999203 0.247116 0.248478 Cu\n0.499203 0.752884 0.251522 Cu\n0.499203 0.752884 0.748478 Cu\n0.071997 0.197847 0.500000 O\n0.230890 0.986632 0.807339 O\n0.230890 0.986632 0.192661 O\n0.308671 0.447914 0.192287 O\n0.308671 0.447914 0.807713 O\n0.364162 0.727831 0.500000 O\n0.571997 0.802153 0.000000 O\n0.730890 0.013368 0.692661 O\n0.730890 0.013368 0.307339 O\n0.808671 0.552086 0.692287 O\n0.808671 0.552086 0.307713 O\n0.864162 0.272169 0.000000 O\n",
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"formula_full": "Pr2 Zn2 Cu4 O12",
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{
"id": "mp-1044777",
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"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n5.325752 0.000000 0.000000\n0.000000 5.481073 0.000000\n0.000000 0.000000 7.733488\nPr Zn Fe O\n2 2 4 12\ndirect\n0.011130 0.708614 0.000000 Pr\n0.511130 0.291386 0.500000 Pr\n0.485873 0.221994 0.000000 Zn\n0.985873 0.778006 0.500000 Zn\n0.999980 0.244018 0.750146 Fe\n0.999980 0.244018 0.249854 Fe\n0.499980 0.755982 0.250146 Fe\n0.499980 0.755982 0.749854 Fe\n0.079064 0.210724 0.500000 O\n0.220265 0.971917 0.803067 O\n0.220265 0.971917 0.196933 O\n0.307539 0.445867 0.191328 O\n0.307539 0.445867 0.808672 O\n0.368405 0.726790 0.500000 O\n0.579064 0.789276 0.000000 O\n0.720265 0.028083 0.696933 O\n0.720265 0.028083 0.303067 O\n0.807539 0.554133 0.691328 O\n0.807539 0.554133 0.308672 O\n0.868405 0.273210 0.000000 O\n",
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"formula_full": "Pr2 Zn2 Fe4 O12",
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{
"id": "mp-1044778",
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"structure_string": "Pr2 Zn2 Mo4 O12\n1.0\n5.877422 0.000000 0.000000\n0.000000 5.508357 0.000000\n0.000000 5.476385 8.150292\nPr Zn Mo O\n2 2 4 12\ndirect\n0.306369 0.773395 0.248640 Pr\n0.693631 0.773395 0.748640 Pr\n0.636193 0.269764 0.253790 Zn\n0.363807 0.269764 0.753790 Zn\n0.772339 0.994728 0.002879 Mo\n0.762592 0.501214 0.497474 Mo\n0.227661 0.994728 0.502879 Mo\n0.237408 0.501214 0.997474 Mo\n0.749015 0.351958 0.753513 O\n0.059068 0.125676 0.049247 O\n0.059955 0.754591 0.439352 O\n0.543275 0.871042 0.443319 O\n0.558467 0.233480 0.065863 O\n0.287845 0.624159 0.745919 O\n0.250985 0.351958 0.253513 O\n0.940045 0.754591 0.939352 O\n0.940932 0.125676 0.549247 O\n0.456725 0.871042 0.943319 O\n0.441533 0.233480 0.565863 O\n0.712155 0.624159 0.245919 O\n",
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{
"id": "mp-1044787",
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"structure_string": "Pr2 Zn2 Ni4 O12\n1.0\n5.220968 0.000000 0.000000\n0.000000 5.422661 0.000000\n0.000000 0.000000 7.584756\nPr Zn Ni O\n2 2 4 12\ndirect\n0.011018 0.706642 0.000000 Pr\n0.511018 0.293358 0.500000 Pr\n0.473181 0.198718 0.000000 Zn\n0.973181 0.801282 0.500000 Zn\n0.998084 0.247890 0.751552 Ni\n0.998084 0.247890 0.248448 Ni\n0.498084 0.752110 0.251552 Ni\n0.498084 0.752110 0.748448 Ni\n0.074436 0.199228 0.500000 O\n0.235547 0.989423 0.810597 O\n0.235547 0.989423 0.189403 O\n0.305913 0.448773 0.192367 O\n0.305913 0.448773 0.807633 O\n0.362556 0.730767 0.500000 O\n0.574436 0.800772 0.000000 O\n0.735547 0.010577 0.689403 O\n0.735547 0.010577 0.310597 O\n0.805913 0.551227 0.692367 O\n0.805913 0.551227 0.307633 O\n0.862556 0.269233 0.000000 O\n",
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{
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"structure_string": "Pr2 Zn2 P2 O2\n1.0\n10.533045 -2.012349 0.000000\n10.533045 2.012349 0.000000\n10.148583 0.000000 3.464222\nPr Zn P O\n2 2 2 2\ndirect\n0.618362 0.618362 0.618362 Pr\n0.381638 0.381638 0.381638 Pr\n0.196040 0.196040 0.196040 Zn\n0.803960 0.803960 0.803960 Zn\n0.114704 0.114704 0.114704 P\n0.885296 0.885296 0.885296 P\n0.695007 0.695007 0.695007 O\n0.304993 0.304993 0.304993 O\n",
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{
"id": "mp-1209243",
"created_at": "2022-09-04T14:45:08.792584Z",
"structure_string": "Pr2 Zn1 P2 O1\n1.0\n3.450422 0.000000 0.000000\n0.000000 3.450422 0.000000\n0.000000 0.000000 14.616730\nPr Zn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.645959 Pr\n0.500000 0.500000 0.354041 Pr\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.151996 P\n0.500000 0.500000 0.848004 P\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Pr",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Pr-Zn",
"density": 4.057124244414227,
"density_atomic": 0.03447915368202035,
"volume": 174.01819242241976,
"volume_molar": 17.466034159476287,
"formula_full": "Pr2 Zn1 P2 O1",
"formula_reduced": "Pr2ZnP2O",
"formula_anonymous": "ABC2D2",
"energy": -28.14714419000001,
"energy_per_atom": -4.691190698333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46014419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7431208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.448000Z",
"spacegroup": 123
},
{
"id": "mp-1209351",
"created_at": "2022-09-04T14:39:27.851429Z",
"structure_string": "Pr4 Zn2 Pt2 O12\n1.0\n5.859697 0.000000 0.000000\n0.000000 5.554390 0.000000\n0.000000 5.536269 7.920754\nPr Zn Pt O\n4 2 2 12\ndirect\n0.434185 0.232305 0.749384 Pr\n0.565815 0.767695 0.250616 Pr\n0.934185 0.767695 0.750616 Pr\n0.065815 0.232305 0.249384 Pr\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.033549 0.349967 0.752216 O\n0.966451 0.650033 0.247784 O\n0.533549 0.650033 0.747784 O\n0.466451 0.349967 0.252216 O\n0.706517 0.863742 0.945127 O\n0.293483 0.136258 0.054873 O\n0.206517 0.136258 0.554873 O\n0.793483 0.863742 0.445127 O\n0.196700 0.751239 0.949070 O\n0.803300 0.248761 0.050930 O\n0.696700 0.248761 0.550930 O\n0.303300 0.751239 0.449070 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Zn",
"Pt",
"O"
],
"chemical_system": "O-Pr-Pt-Zn",
"density": 8.222977086801377,
"density_atomic": 0.07758038676526378,
"volume": 257.79711643503816,
"volume_molar": 7.762452613469546,
"formula_full": "Pr4 Zn2 Pt2 O12",
"formula_reduced": "Pr2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy": -144.39453177,
"energy_per_atom": -7.2197265884999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.15053177,
"band_gap": 1.6650999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.393000Z",
"spacegroup": 14
}
]
}