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{
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{
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{
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{
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"structure_string": "Ba51 Pd24 O10\n1.0\n-7.963381 -7.961251 0.022149\n0.040027 7.943232 -7.939914\n15.994870 -15.946271 -16.019380\nBa Pd O\n51 24 10\ndirect\n0.333352 0.666845 0.916234 Ba\n0.999300 -0.000029 0.250307 Ba\n0.666745 0.333534 0.583425 Ba\n0.130967 0.868133 0.967291 Ba\n0.798425 0.201524 0.300653 Ba\n0.464628 0.535176 0.634100 Ba\n0.131341 0.262348 0.967038 Ba\n0.797267 0.596032 0.300612 Ba\n0.465100 0.929893 0.633746 Ba\n0.333109 0.666332 0.765387 Ba\n0.000291 0.999742 0.099307 Ba\n0.666547 0.333063 0.432101 Ba\n0.736435 0.867806 0.967267 Ba\n0.403261 0.201814 0.300481 Ba\n0.070467 0.535090 0.633930 Ba\n0.788876 0.576358 0.886916 Ba\n0.456626 0.911783 0.219103 Ba\n0.121780 0.243218 0.553676 Ba\n0.563478 0.463714 0.774939 Ba\n0.218499 0.782005 0.109258 Ba\n0.896991 0.130597 0.441661 Ba\n0.432080 0.214634 0.891825 Ba\n0.087744 0.542457 0.219117 Ba\n0.766499 0.882046 0.558361 Ba\n0.549947 0.099530 0.775551 Ba\n0.198284 0.432114 0.108997 Ba\n0.883528 0.765999 0.442134 Ba\n0.783173 0.216358 0.892503 Ba\n0.448405 0.550173 0.224257 Ba\n0.115891 0.881834 0.558486 Ba\n0.900318 0.463972 0.774867 Ba\n0.567350 0.801076 0.109064 Ba\n0.234129 0.131223 0.441726 Ba\n0.876185 0.752667 0.696070 Ba\n0.542090 0.084810 0.030733 Ba\n0.209058 0.419705 0.362567 Ba\n0.104472 0.866365 0.809411 Ba\n0.783047 0.216499 0.141703 Ba\n0.437883 0.533479 0.476096 Ba\n0.238369 0.119251 0.690684 Ba\n0.915063 0.458445 0.030726 Ba\n0.573116 0.787221 0.357174 Ba\n0.119745 0.239254 0.809468 Ba\n0.803973 0.571062 0.142305 Ba\n0.452924 0.905603 0.476139 Ba\n0.881061 0.119191 0.690506 Ba\n0.549628 0.451879 0.025044 Ba\n0.214094 0.784795 0.357333 Ba\n0.762381 0.866335 0.809304 Ba\n0.428395 0.196116 0.142233 Ba\n0.095598 0.532737 0.476154 Ba\n0.477658 0.517094 0.880143 Pd\n0.148265 0.855626 0.213996 Pd\n0.811108 0.184270 0.546879 Pd\n0.479675 0.959824 0.879247 Pd\n0.148657 0.292310 0.213580 Pd\n0.812645 0.626072 0.546274 Pd\n0.664558 0.330268 0.693241 Pd\n0.336537 0.665583 0.026133 Pd\n0.997263 0.996200 0.359971 Pd\n0.040355 0.518187 0.879198 Pd\n0.706850 0.851661 0.214376 Pd\n0.372598 0.184334 0.547216 Pd\n0.194832 0.807922 0.701352 Pd\n0.860823 0.139756 0.034128 Pd\n0.527050 0.473889 0.368044 Pd\n0.193196 0.386194 0.701632 Pd\n0.860568 0.721914 0.034654 Pd\n0.526670 0.052885 0.368443 Pd\n0.000418 0.001215 0.895008 Pd\n0.666232 0.334196 0.228661 Pd\n0.334067 0.668240 0.561658 Pd\n0.612741 0.807592 0.701400 Pd\n0.279619 0.140387 0.034000 Pd\n0.945472 0.473425 0.368640 Pd\n0.663365 0.327034 0.834265 O\n0.336126 0.663749 0.168267 O\n0.996636 0.993923 0.501053 O\n0.001236 0.002564 0.748968 O\n0.666047 0.335456 0.081862 O\n0.334304 0.669585 0.415598 O\n0.501146 0.000714 0.125066 O\n0.166868 0.333544 0.457966 O\n0.833788 0.667027 0.791303 O\n0.999379 0.498884 0.125141 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"Ba",
"Pd",
"O"
],
"chemical_system": "Ba-O-Pd",
"density": 5.334986860020685,
"density_atomic": 0.02810201203927028,
"volume": 3024.6944553727826,
"volume_molar": 21.42957148970169,
"formula_full": "Ba51 Pd24 O10",
"formula_reduced": "Ba51(Pd12O5)2",
"formula_anonymous": "A10B24C51",
"energy": -352.12151889,
"energy_per_atom": -4.142606104588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.25151889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0182432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.424000Z",
"spacegroup": 1
},
{
"id": "mp-984876",
"created_at": "2022-09-04T14:46:10.886619Z",
"structure_string": "Ba2 Pd2 O5\n1.0\n4.095562 0.000000 0.000000\n0.000000 4.095562 0.000000\n0.000000 0.000000 8.460847\nBa Pd O\n2 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.251718 Pd\n0.000000 0.000000 0.748282 Pd\n0.000000 0.500000 0.217691 O\n0.000000 0.500000 0.782309 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.217691 O\n0.500000 0.000000 0.782309 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ba-O-Pd",
"density": 6.639986929951165,
"density_atomic": 0.06341641075451475,
"volume": 141.91910095383741,
"volume_molar": 9.496186694185102,
"formula_full": "Ba2 Pd2 O5",
"formula_reduced": "Ba2Pd2O5",
"formula_anonymous": "A2B2C5",
"energy": -54.89182584,
"energy_per_atom": -6.09909176,
"energy_above_hull": null,
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"energy_uncorrected": -51.45682584,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:24.238000Z",
"spacegroup": 123
},
{
"id": "mp-29352",
"created_at": "2022-09-04T14:47:00.286231Z",
"structure_string": "Ba2 Pd1 O3\n1.0\n-1.952221 2.078579 6.737265\n1.952221 -2.078579 6.737265\n1.952221 2.078579 -6.737265\nBa Pd O\n2 1 3\ndirect\n0.645206 0.645206 0.000000 Ba\n0.354794 0.354794 0.000000 Ba\n0.000000 0.000000 0.000000 Pd\n0.845045 0.845045 0.000000 O\n0.154955 0.154955 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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],
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"formula_full": "Ba2 Pd1 O3",
"formula_reduced": "Ba2PdO3",
"formula_anonymous": "AB2C3",
"energy": -37.55336833,
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"updated_at": "2021-11-28T01:37:50.699000Z",
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}
]
}