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{
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{
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{
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{
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{
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"structure_string": "Ba4 B32 O52\n1.0\n8.755195 0.000000 0.000000\n0.000000 8.755195 0.000000\n0.000000 0.000000 13.333180\nBa B O\n4 32 52\ndirect\n0.000000 0.539277 0.500000 Ba\n0.460723 0.000000 0.750000 Ba\n0.539277 0.000000 0.250000 Ba\n0.000000 0.460723 0.000000 Ba\n0.781388 0.070249 0.998046 B\n0.218612 0.929751 0.498046 B\n0.070249 0.781388 0.751954 B\n0.070249 0.218612 0.748046 B\n0.929751 0.781388 0.248046 B\n0.218612 0.070249 0.001954 B\n0.781388 0.929751 0.501954 B\n0.929751 0.218612 0.251954 B\n0.737526 0.806969 0.033215 B\n0.262474 0.193031 0.533215 B\n0.806969 0.737526 0.716785 B\n0.806969 0.262474 0.783215 B\n0.193031 0.737526 0.283215 B\n0.262474 0.806969 0.966785 B\n0.737526 0.193031 0.466785 B\n0.193031 0.262474 0.216785 B\n0.632855 0.557144 0.110081 B\n0.367145 0.442856 0.610081 B\n0.557144 0.632855 0.639919 B\n0.557144 0.367145 0.860081 B\n0.442856 0.632855 0.360081 B\n0.367145 0.557144 0.889919 B\n0.632855 0.442856 0.389919 B\n0.442856 0.367145 0.139919 B\n0.870363 0.870363 0.875000 B\n0.129637 0.870363 0.125000 B\n0.870363 0.129637 0.625000 B\n0.129637 0.129637 0.375000 B\n0.282058 0.717942 0.625000 B\n0.282058 0.282058 0.875000 B\n0.717942 0.717942 0.375000 B\n0.717942 0.282058 0.125000 B\n0.700345 0.959638 0.052497 O\n0.299655 0.040362 0.552497 O\n0.959638 0.700345 0.697503 O\n0.959638 0.299655 0.802497 O\n0.040362 0.700345 0.302497 O\n0.299655 0.959638 0.947503 O\n0.700345 0.040362 0.447503 O\n0.040362 0.299655 0.197503 O\n0.849277 0.029244 0.909878 O\n0.150723 0.970756 0.409878 O\n0.029244 0.849277 0.840122 O\n0.029244 0.150723 0.659878 O\n0.970756 0.849277 0.159878 O\n0.150723 0.029244 0.090122 O\n0.849277 0.970756 0.590122 O\n0.970756 0.150723 0.340122 O\n0.833332 0.760948 0.958619 O\n0.166668 0.239052 0.458619 O\n0.760948 0.833332 0.791381 O\n0.760948 0.166668 0.708619 O\n0.239052 0.833332 0.208619 O\n0.166668 0.760948 0.041381 O\n0.833332 0.239052 0.541381 O\n0.239052 0.166668 0.291381 O\n0.746899 0.450764 0.117148 O\n0.253101 0.549236 0.617148 O\n0.450764 0.746899 0.632852 O\n0.450764 0.253101 0.867148 O\n0.549236 0.746899 0.367148 O\n0.253101 0.450764 0.882852 O\n0.746899 0.549236 0.382852 O\n0.549236 0.253101 0.132852 O\n0.786335 0.217298 0.033489 O\n0.213665 0.782702 0.533489 O\n0.217298 0.786335 0.716511 O\n0.217298 0.213665 0.783489 O\n0.782702 0.786335 0.283489 O\n0.213665 0.217298 0.966511 O\n0.786335 0.782702 0.466511 O\n0.782702 0.213665 0.216511 O\n0.656804 0.708321 0.092746 O\n0.343196 0.291679 0.592746 O\n0.708321 0.656804 0.657254 O\n0.708321 0.343196 0.842746 O\n0.291679 0.656804 0.342746 O\n0.343196 0.708321 0.907254 O\n0.656804 0.291679 0.407254 O\n0.291679 0.343196 0.157254 O\n0.518186 0.481814 0.625000 O\n0.518186 0.518186 0.875000 O\n0.481814 0.481814 0.375000 O\n0.481814 0.518186 0.125000 O\n",
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"structure_string": "Hf1 Zn1 Cu2\n1.0\n0.000000 3.083246 3.083246\n3.083246 0.000000 3.083246\n3.083246 3.083246 0.000000\nHf Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-Hf-Zn",
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"volume": 58.62117590961874,
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"formula_full": "Hf1 Zn1 Cu2",
"formula_reduced": "HfZnCu2",
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"total_magnetization": 5.32e-05,
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"updated_at": "2021-11-28T01:36:00.378000Z",
"spacegroup": 225
},
{
"id": "mp-1180394",
"created_at": "2022-09-04T14:43:07.291106Z",
"structure_string": "Pr4 Hf6 Mo18 O72\n1.0\n4.978815 2.874520 19.964637\n-4.978803 2.874543 19.964630\n0.000026 -5.749041 19.964630\nPr Hf Mo O\n4 6 18 72\ndirect\n0.803923 0.803875 0.803875 Pr\n0.303923 0.303875 0.303875 Pr\n0.196077 0.196125 0.196125 Pr\n0.696077 0.696125 0.696125 Pr\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 -0.000000 Hf\n0.095968 0.095995 0.095984 Hf\n0.595968 0.595984 0.595995 Hf\n0.904032 0.904005 0.904016 Hf\n0.404032 0.404016 0.404005 Hf\n0.844961 0.377774 0.202318 Mo\n0.377773 0.202313 0.844965 Mo\n0.202318 0.844965 0.377767 Mo\n0.344961 0.702318 0.877774 Mo\n0.702318 0.877767 0.344965 Mo\n0.877773 0.344965 0.702313 Mo\n0.155039 0.622226 0.797682 Mo\n0.622227 0.797687 0.155035 Mo\n0.797682 0.155035 0.622233 Mo\n0.655039 0.297682 0.122226 Mo\n0.297682 0.122233 0.655035 Mo\n0.122227 0.655035 0.297687 Mo\n0.250000 0.967107 0.532893 Mo\n0.967097 0.532900 0.250003 Mo\n0.532903 0.249997 0.967100 Mo\n0.750000 0.032893 0.467107 Mo\n0.032903 0.467100 0.749997 Mo\n0.467097 0.750003 0.032900 Mo\n0.775497 0.569419 0.064894 O\n0.569422 0.064892 0.775497 O\n0.064898 0.775495 0.569418 O\n0.275497 0.564894 0.069419 O\n0.564898 0.069418 0.275495 O\n0.069422 0.275497 0.564892 O\n0.224503 0.430581 0.935106 O\n0.430578 0.935108 0.224503 O\n0.935102 0.224505 0.430582 O\n0.724503 0.435106 0.930581 O\n0.435102 0.930582 0.724505 O\n0.930578 0.724503 0.435108 O\n0.993638 0.341781 0.159307 O\n0.341777 0.159310 0.993639 O\n0.159306 0.993641 0.341780 O\n0.493638 0.659307 0.841781 O\n0.659306 0.841780 0.493641 O\n0.841777 0.493639 0.659310 O\n0.006362 0.658219 0.840693 O\n0.658223 0.840690 0.006361 O\n0.840694 0.006359 0.658220 O\n0.506362 0.340693 0.158219 O\n0.340694 0.158220 0.506359 O\n0.158223 0.506361 0.340690 O\n0.927123 0.238738 0.186292 O\n0.238732 0.186287 0.927133 O\n0.186284 0.927132 0.238737 O\n0.427123 0.686292 0.738738 O\n0.686284 0.738737 0.427132 O\n0.738732 0.427133 0.686288 O\n0.072877 0.761262 0.813708 O\n0.761268 0.813712 0.072867 O\n0.813716 0.072868 0.761263 O\n0.572877 0.313708 0.261262 O\n0.313716 0.261263 0.572868 O\n0.261268 0.572867 0.313713 O\n0.681693 0.362118 0.399032 O\n0.362121 0.399032 0.681692 O\n0.399032 0.681693 0.362120 O\n0.181693 0.899032 0.862118 O\n0.899032 0.862120 0.181693 O\n0.862121 0.181692 0.899032 O\n0.318307 0.637882 0.600968 O\n0.637879 0.600968 0.318308 O\n0.600968 0.318307 0.637880 O\n0.818307 0.100968 0.137882 O\n0.100968 0.137880 0.818307 O\n0.137879 0.818308 0.100968 O\n0.078310 0.959502 0.726789 O\n0.959504 0.726791 0.078303 O\n0.726798 0.078300 0.959497 O\n0.578310 0.226789 0.459502 O\n0.226798 0.459497 0.578300 O\n0.459504 0.578303 0.226791 O\n0.921690 0.040498 0.273211 O\n0.040495 0.273209 0.921697 O\n0.273202 0.921700 0.040503 O\n0.421690 0.773211 0.540498 O\n0.773202 0.540503 0.421700 O\n0.540496 0.421697 0.773209 O\n0.197685 0.062194 0.420114 O\n0.062187 0.420116 0.197691 O\n0.420115 0.197690 0.062190 O\n0.697685 0.920114 0.562194 O\n0.920115 0.562190 0.697690 O\n0.562187 0.697691 0.920116 O\n0.802315 0.937806 0.579886 O\n0.937813 0.579884 0.802309 O\n0.579885 0.802310 0.937810 O\n0.302315 0.079886 0.437806 O\n0.079885 0.437810 0.302310 O\n0.437813 0.302309 0.079884 O\n",
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Hf-Mo-O-Pr",
"density": 4.371731549416064,
"density_atomic": 0.05833054078488772,
"volume": 1714.3677849444525,
"volume_molar": 10.324164115344903,
"formula_full": "Pr4 Hf6 Mo18 O72",
"formula_reduced": "Pr2Hf3(MoO4)9",
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"energy": -887.2212103,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -780.1212103,
"band_gap": 3.704,
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"is_magnetic": false,
"total_magnetization": 4.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.313000Z",
"spacegroup": 167
},
{
"id": "mp-977358",
"created_at": "2022-09-04T14:42:57.524158Z",
"structure_string": "Ho2 Ag1 Ir1\n1.0\n0.000000 3.502305 3.502305\n3.502305 0.000000 3.502305\n3.502305 3.502305 0.000000\nHo Ag Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ho\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Ho-Ir",
"density": 12.17476036174275,
"density_atomic": 0.0465551899782499,
"volume": 85.91952909801803,
"volume_molar": 12.935487456529511,
"formula_full": "Ho2 Ag1 Ir1",
"formula_reduced": "Ho2AgIr",
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"updated_at": "2021-11-28T01:35:58.024000Z",
"spacegroup": 225
}
]
}