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{
"id": "mp-866158",
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{
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{
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"structure_string": "Ce3 Se6\n1.0\n4.230406 -7.327279 0.000000\n4.230406 7.327279 0.000000\n0.000000 0.000000 9.977081\nCe Se\n3 6\ndirect\n0.490033 0.490033 0.000000 Ce\n0.509967 0.000000 0.666667 Ce\n0.000000 0.509967 0.333333 Ce\n0.535965 0.747568 0.817900 Se\n0.252432 0.788397 0.484566 Se\n0.211603 0.464035 0.151233 Se\n0.747568 0.535965 0.182100 Se\n0.788397 0.252432 0.515434 Se\n0.464035 0.211603 0.848767 Se\n",
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{
"id": "mp-1042715",
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"structure_string": "Mg3 Ta6 Fe4 O24\n1.0\n7.038000 0.000000 0.000000\n-1.799121 8.062526 0.000000\n-2.340977 -3.460061 9.354780\nMg Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.277400 0.277727 0.793007 Mg\n0.722600 0.722273 0.206993 Mg\n0.777810 0.326818 0.726601 Ta\n0.222190 0.673182 0.273399 Ta\n0.895229 0.913274 0.669865 Ta\n0.407427 0.730989 0.879464 Ta\n0.104771 0.086726 0.330135 Ta\n0.592573 0.269011 0.120536 Ta\n0.379190 0.952582 0.608204 Fe\n0.620810 0.047418 0.391796 Fe\n0.043849 0.207577 0.013028 Fe\n0.956151 0.792423 0.986972 Fe\n0.876060 0.685260 0.580855 O\n0.123940 0.314740 0.419145 O\n0.271558 0.500260 0.758389 O\n0.728442 0.499740 0.241611 O\n0.786078 0.302025 0.538364 O\n0.213922 0.697975 0.461636 O\n0.663566 0.977102 0.578378 O\n0.336434 0.022898 0.421622 O\n0.658640 0.747118 0.010598 O\n0.341360 0.252882 0.989402 O\n0.486375 0.777227 0.273017 O\n0.513625 0.222773 0.726983 O\n0.140461 0.028760 0.646688 O\n0.071809 0.062774 0.136865 O\n0.928191 0.937226 0.863135 O\n0.561912 0.134705 0.237648 O\n0.438088 0.865295 0.762352 O\n0.161273 0.440526 0.165955 O\n0.838727 0.559474 0.834045 O\n0.981902 0.241090 0.818448 O\n0.018098 0.758910 0.181552 O\n0.232144 0.793262 0.979899 O\n0.767856 0.206738 0.020101 O\n0.859539 0.971240 0.353312 O\n",
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{
"id": "mp-1228276",
"created_at": "2022-09-04T14:40:03.580354Z",
"structure_string": "Ba6 Ni2 Sb2 Ru2 O18\n1.0\n2.942898 -5.097249 0.000000\n2.942898 5.097249 0.000000\n0.000000 0.000000 14.542603\nBa Ni Sb Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.590506 Ba\n0.333333 0.666667 0.409494 Ba\n0.333333 0.666667 0.085640 Ba\n0.666667 0.333333 0.914360 Ba\n0.000000 0.000000 0.249273 Ba\n0.000000 0.000000 0.750727 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.843578 Sb\n0.666667 0.333333 0.156422 Sb\n0.666667 0.333333 0.350694 Ru\n0.333333 0.666667 0.649306 Ru\n0.341266 0.170633 0.086680 O\n0.829367 0.170633 0.086680 O\n0.829367 0.658734 0.086680 O\n0.658734 0.829367 0.913320 O\n0.170633 0.829367 0.913320 O\n0.170633 0.341266 0.913320 O\n0.658008 0.829004 0.580702 O\n0.170996 0.829004 0.580702 O\n0.170996 0.341992 0.580702 O\n0.341992 0.170996 0.419298 O\n0.829004 0.170996 0.419298 O\n0.829004 0.658008 0.419298 O\n0.965297 0.482648 0.253115 O\n0.517352 0.482648 0.253115 O\n0.517352 0.034703 0.253115 O\n0.034703 0.517352 0.746885 O\n0.482648 0.517352 0.746885 O\n0.482648 0.965297 0.746885 O\n",
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{
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"structure_string": "Pr2 Mn3 Co1 Ge4\n1.0\n4.061814 0.000000 0.000000\n0.000000 4.061814 0.000000\n0.000000 0.000000 10.899737\nPr Mn Co Ge\n2 3 1 4\ndirect\n0.000000 0.000000 0.001853 Pr\n0.500000 0.500000 0.498147 Pr\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Co\n0.500000 0.500000 0.127677 Ge\n0.000000 0.000000 0.625070 Ge\n0.000000 0.000000 0.372323 Ge\n0.500000 0.500000 0.874930 Ge\n",
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{
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{
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{
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{
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"structure_string": "Rb1 Mg6 Ti1 O8\n1.0\n8.845088 0.000000 0.000000\n0.000000 4.520876 0.000000\n0.000000 0.000000 4.520876\nRb Mg Ti O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260998 -0.000000 0.500000 Mg\n0.739002 0.000000 0.500000 Mg\n0.260998 0.500000 0.000000 Mg\n0.739002 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Ti\n0.244154 -0.000000 0.000000 O\n0.755846 0.000000 -0.000000 O\n0.281961 0.500000 0.500000 O\n0.718039 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li6 Mn5 O10\n1.0\n7.397114 2.872095 0.000000\n-7.397114 2.872095 0.000000\n0.000000 0.253490 5.169741\nLi Mn O\n6 5 10\ndirect\n0.267849 0.083683 0.399034 Li\n0.551173 0.122054 0.599536 Li\n0.888458 0.683610 0.586160 Li\n0.083683 0.267849 0.399034 Li\n0.122054 0.551173 0.599536 Li\n0.683610 0.888458 0.586160 Li\n0.020353 0.020353 0.968892 Mn\n0.627492 0.430895 0.032907 Mn\n0.804621 0.212035 0.020582 Mn\n0.212035 0.804621 0.020582 Mn\n0.430895 0.627492 0.032907 Mn\n0.348712 0.348712 0.202757 O\n0.234674 0.995629 0.752581 O\n0.553679 0.166769 0.225460 O\n0.664116 0.664116 0.812401 O\n0.982345 0.765574 0.228297 O\n0.825467 0.432159 0.796862 O\n0.166769 0.553679 0.225460 O\n0.995629 0.234674 0.752581 O\n0.432159 0.825467 0.796862 O\n0.765574 0.982345 0.228297 O\n",
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"formula_reduced": "Li6Mn5O10",
"formula_anonymous": "A5B6C10",
"energy": -150.48105865,
"energy_per_atom": -7.165764697619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.27105865,
"band_gap": 0.5028999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.553000Z",
"spacegroup": 8
},
{
"id": "mp-722348",
"created_at": "2022-09-04T14:40:03.656278Z",
"structure_string": "Rb4 P4 H8 O16\n1.0\n6.533827 0.000000 0.000000\n0.000000 8.361021 0.000000\n0.000000 3.615087 8.702841\nRb P H O\n4 4 8 16\ndirect\n0.237022 0.742786 0.779148 Rb\n0.737022 0.257214 0.720852 Rb\n0.762978 0.257214 0.220852 Rb\n0.262978 0.742786 0.279148 Rb\n0.291105 0.267986 0.986334 P\n0.791105 0.732014 0.513666 P\n0.708895 0.732014 0.013666 P\n0.208895 0.267986 0.486334 P\n0.922585 0.938630 0.962371 H\n0.422585 0.061370 0.537629 H\n0.077415 0.061370 0.037629 H\n0.577415 0.938630 0.462371 H\n0.783597 0.615741 0.839703 H\n0.283597 0.384259 0.660297 H\n0.216403 0.384259 0.160297 H\n0.716403 0.615741 0.339703 H\n0.752611 0.580764 0.954748 O\n0.252611 0.419236 0.545252 O\n0.247389 0.419236 0.045252 O\n0.747389 0.580764 0.454748 O\n0.918236 0.876466 0.404491 O\n0.418236 0.123534 0.095509 O\n0.081764 0.123534 0.595509 O\n0.581764 0.876466 0.904491 O\n0.642334 0.641140 0.179551 O\n0.142334 0.358860 0.320449 O\n0.357666 0.358860 0.820449 O\n0.857666 0.641140 0.679551 O\n0.558001 0.814004 0.514351 O\n0.058001 0.185996 0.985649 O\n0.441999 0.185996 0.485649 O\n0.941999 0.814004 0.014351 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.5490418368771675,
"density_atomic": 0.06730727123499555,
"volume": 475.4315456984684,
"volume_molar": 8.947236531064217,
"formula_full": "Rb4 P4 H8 O16",
"formula_reduced": "RbP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -199.5692479,
"energy_per_atom": -6.236538996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.5772479,
"band_gap": 4.4694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.344000Z",
"spacegroup": 14
}
]
}