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{
"id": "mp-1080642",
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"structure_string": "Ce12 Se24\n1.0\n11.844675 -14.845032 0.000000\n11.844675 14.845032 0.000000\n0.000000 0.000000 8.571587\nCe Se\n12 24\ndirect\n0.726222 0.273778 0.252631 Ce\n0.273778 0.726222 0.752631 Ce\n0.623599 0.376401 0.751218 Ce\n0.376401 0.623599 0.251218 Ce\n0.247347 0.344059 0.272956 Ce\n0.655941 0.752653 0.272956 Ce\n0.752653 0.655941 0.772956 Ce\n0.344059 0.247347 0.772956 Ce\n0.995281 0.417400 0.354023 Ce\n0.582600 0.004719 0.354023 Ce\n0.004719 0.582600 0.854023 Ce\n0.417400 0.995281 0.854023 Ce\n0.666550 0.521426 0.802837 Se\n0.478574 0.333450 0.802837 Se\n0.333450 0.478574 0.302837 Se\n0.521426 0.666550 0.302837 Se\n0.871936 0.316766 0.293121 Se\n0.683234 0.128064 0.293121 Se\n0.128064 0.683234 0.793121 Se\n0.316766 0.871936 0.793121 Se\n0.891852 0.649756 0.836100 Se\n0.350244 0.108148 0.836100 Se\n0.108148 0.350244 0.336100 Se\n0.649756 0.891852 0.336100 Se\n0.747682 0.708499 0.477627 Se\n0.291501 0.252318 0.477627 Se\n0.252318 0.291501 0.977627 Se\n0.708499 0.747682 0.977627 Se\n0.012080 0.528664 0.146883 Se\n0.471336 0.987920 0.146883 Se\n0.987920 0.471336 0.646883 Se\n0.528664 0.012080 0.646883 Se\n0.694121 0.305879 0.954712 Se\n0.305879 0.694121 0.454712 Se\n0.654587 0.345413 0.451844 Se\n0.345413 0.654587 0.951844 Se\n",
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"formula_full": "Ce12 Se24",
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"spacegroup": 36
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{
"id": "mp-581173",
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"structure_string": "Cs40 Si28 O36\n1.0\n8.306610 0.000000 0.000000\n0.000000 15.221175 0.000000\n0.000000 1.561148 23.860295\nCs Si O\n40 28 36\ndirect\n0.617958 0.154644 0.297718 Cs\n0.362937 0.622919 0.961661 Cs\n0.637063 0.622919 0.461661 Cs\n0.624278 0.878964 0.544076 Cs\n0.541536 0.910439 0.850432 Cs\n0.375722 0.121036 0.455924 Cs\n0.473442 0.597049 0.653689 Cs\n0.632558 0.351310 0.690083 Cs\n0.367442 0.351310 0.190083 Cs\n0.996843 0.482229 0.907108 Cs\n0.526558 0.402951 0.346311 Cs\n0.617958 0.845356 0.202282 Cs\n0.382042 0.845356 0.702282 Cs\n0.458464 0.089561 0.149568 Cs\n0.996843 0.517771 0.592892 Cs\n0.038220 0.722396 0.179758 Cs\n0.041240 0.968435 0.593953 Cs\n0.958760 0.968435 0.093953 Cs\n0.037733 0.783338 0.841423 Cs\n0.632558 0.648690 0.809917 Cs\n0.003157 0.517771 0.092892 Cs\n0.526558 0.597049 0.153689 Cs\n0.037733 0.216662 0.658577 Cs\n0.473442 0.402951 0.846311 Cs\n0.375722 0.878964 0.044076 Cs\n0.961780 0.722396 0.679758 Cs\n0.362937 0.377081 0.538339 Cs\n0.541536 0.089561 0.649568 Cs\n0.038220 0.277604 0.320242 Cs\n0.458464 0.910439 0.350432 Cs\n0.624278 0.121036 0.955924 Cs\n0.003157 0.482229 0.407108 Cs\n0.367442 0.648690 0.309917 Cs\n0.961780 0.277604 0.820242 Cs\n0.962267 0.783338 0.341423 Cs\n0.041240 0.031565 0.906047 Cs\n0.382042 0.154644 0.797718 Cs\n0.637063 0.377081 0.038339 Cs\n0.962267 0.216662 0.158577 Cs\n0.958760 0.031565 0.406047 Cs\n0.013294 0.752720 0.007666 Si\n0.226972 0.414674 0.715912 Si\n0.782719 0.838575 0.971993 Si\n0.986706 0.752720 0.507666 Si\n0.242368 0.746021 0.557396 Si\n0.986706 0.247280 0.992334 Si\n0.216976 0.909545 0.222469 Si\n0.782719 0.161425 0.528007 Si\n0.773028 0.585326 0.284088 Si\n0.901413 0.500000 0.750000 Si\n0.098587 0.500000 0.250000 Si\n0.783024 0.909545 0.722469 Si\n0.217281 0.838575 0.471993 Si\n0.217281 0.161425 0.028007 Si\n0.785391 0.322427 0.531857 Si\n0.783024 0.090455 0.777531 Si\n0.785391 0.677573 0.968143 Si\n0.214609 0.677573 0.468143 Si\n0.242368 0.253979 0.942604 Si\n0.216976 0.090455 0.277531 Si\n0.013294 0.247280 0.492334 Si\n0.214609 0.322427 0.031857 Si\n0.773028 0.414674 0.215912 Si\n0.109147 0.000000 0.750000 Si\n0.757632 0.746021 0.057396 Si\n0.226972 0.585326 0.784088 Si\n0.890853 0.000000 0.250000 Si\n0.757632 0.253979 0.442604 Si\n0.014975 0.078299 0.273567 O\n0.212545 0.042159 0.697271 O\n0.697936 0.500000 0.250000 O\n0.718305 0.426898 0.150573 O\n0.302064 0.500000 0.750000 O\n0.293920 0.000000 0.250000 O\n0.212545 0.957841 0.802729 O\n0.797753 0.450525 0.800139 O\n0.716405 0.676579 0.251397 O\n0.718305 0.573102 0.349427 O\n0.716405 0.323421 0.248603 O\n0.281695 0.573102 0.849427 O\n0.272055 0.909425 0.157356 O\n0.271089 0.823494 0.261632 O\n0.985025 0.078299 0.773567 O\n0.985025 0.921701 0.726433 O\n0.975071 0.426085 0.221349 O\n0.281695 0.426898 0.650573 O\n0.272055 0.090575 0.342644 O\n0.706080 0.000000 0.750000 O\n0.024929 0.426085 0.721349 O\n0.283595 0.323421 0.748603 O\n0.024929 0.573915 0.778651 O\n0.202247 0.450525 0.300139 O\n0.797753 0.549475 0.699861 O\n0.271089 0.176506 0.238368 O\n0.727945 0.909425 0.657356 O\n0.787455 0.042159 0.197271 O\n0.787455 0.957841 0.302729 O\n0.283595 0.676579 0.751397 O\n0.202247 0.549475 0.199861 O\n0.728911 0.176506 0.738368 O\n0.014975 0.921701 0.226433 O\n0.975071 0.573915 0.278651 O\n0.727945 0.090575 0.842644 O\n0.728911 0.823494 0.761632 O\n",
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{
"id": "mp-1199687",
"created_at": "2022-09-04T14:39:36.654084Z",
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{
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{
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},
{
"id": "mp-1229286",
"created_at": "2022-09-04T14:44:13.568661Z",
"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
}
]
}