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{
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{
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{
"id": "mp-1210990",
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"structure_string": "Lu3 P6 Pd20\n1.0\n0.000000 6.117906 6.117906\n6.117906 0.000000 6.117906\n6.117906 6.117906 0.000000\nLu P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Lu\n0.735148 0.264852 0.264852 P\n0.264852 0.735148 0.735148 P\n0.264852 0.735148 0.264852 P\n0.735148 0.264852 0.735148 P\n0.264852 0.264852 0.735148 P\n0.735148 0.735148 0.264852 P\n0.383175 0.383175 0.383175 Pd\n0.616825 0.616825 0.616825 Pd\n0.383175 0.383175 0.850474 Pd\n0.383175 0.850474 0.383175 Pd\n0.616825 0.616825 0.149526 Pd\n0.616825 0.149526 0.616825 Pd\n0.850474 0.383175 0.383175 Pd\n0.149526 0.616825 0.616825 Pd\n0.343889 0.000000 0.000000 Pd\n0.656111 0.000000 0.000000 Pd\n0.000000 0.343889 0.656111 Pd\n0.000000 0.656111 0.343889 Pd\n0.000000 0.343889 0.000000 Pd\n0.656111 0.000000 0.343889 Pd\n0.000000 0.656111 0.000000 Pd\n0.343889 0.000000 0.656111 Pd\n0.000000 0.000000 0.343889 Pd\n0.000000 0.000000 0.656111 Pd\n0.656111 0.343889 0.000000 Pd\n0.343889 0.656111 0.000000 Pd\n",
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{
"id": "mp-754874",
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"structure_string": "Cr6 O16\n1.0\n5.492119 0.000000 0.000000\n0.000000 6.610196 0.000000\n0.000000 0.000000 8.243730\nCr O\n6 16\ndirect\n0.000000 0.500000 0.000000 Cr\n0.000000 0.215971 0.342601 Cr\n0.000000 0.784029 0.657399 Cr\n0.500000 0.284029 0.842601 Cr\n0.500000 0.715971 0.157399 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.973760 0.774055 O\n0.000000 0.431099 0.233157 O\n0.000000 0.568901 0.766843 O\n0.000000 0.026240 0.225945 O\n0.752857 0.298854 0.963614 O\n0.752857 0.701146 0.036386 O\n0.747143 0.798854 0.536386 O\n0.747143 0.201146 0.463614 O\n0.500000 0.068901 0.733157 O\n0.500000 0.473760 0.725945 O\n0.500000 0.931099 0.266843 O\n0.500000 0.526240 0.274055 O\n0.252857 0.798854 0.536386 O\n0.252857 0.201146 0.463614 O\n0.247143 0.298854 0.963614 O\n0.247143 0.701146 0.036386 O\n",
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"formula_full": "Cr6 O16",
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{
"id": "mp-1187921",
"created_at": "2022-09-04T14:46:24.318468Z",
"structure_string": "Zn1 Ru2 W1\n1.0\n0.000000 3.069988 3.069988\n3.069988 0.000000 3.069988\n3.069988 3.069988 0.000000\nZn Ru W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.500000 0.500000 0.500000 W\n",
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{
"id": "mp-1046922",
"created_at": "2022-09-04T14:46:18.895233Z",
"structure_string": "Ba1 Ti4 Zn1 O8\n1.0\n2.937412 -5.087747 0.000000\n2.937412 5.087747 0.000000\n0.000000 0.000000 8.657602\nBa Ti Zn O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.785649 Ti\n0.666667 0.333333 0.785649 Ti\n0.333333 0.666667 0.214351 Ti\n0.666667 0.333333 0.214351 Ti\n0.000000 0.000000 0.500000 Zn\n0.377804 0.377804 0.749883 O\n0.622196 0.000000 0.749883 O\n0.000000 0.622196 0.749883 O\n0.622196 0.622196 0.250117 O\n0.000000 0.377804 0.250117 O\n0.377804 0.000000 0.250117 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
"id": "mp-752397",
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"structure_string": "Ba4 Sr2 I12\n1.0\n7.994485 0.000000 0.000000\n0.000000 7.994485 0.000000\n0.000000 0.000000 15.616521\nBa Sr I\n4 2 12\ndirect\n0.000000 0.000000 0.833425 Ba\n0.000000 0.000000 0.166575 Ba\n0.500000 0.500000 0.333425 Ba\n0.500000 0.500000 0.666575 Ba\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.205441 0.794559 0.000000 I\n0.192369 0.807631 0.659684 I\n0.192369 0.807631 0.340316 I\n0.307631 0.307631 0.840316 I\n0.307631 0.307631 0.159684 I\n0.294559 0.294559 0.500000 I\n0.705441 0.705441 0.500000 I\n0.692369 0.692369 0.159684 I\n0.692369 0.692369 0.840316 I\n0.807631 0.192369 0.340316 I\n0.807631 0.192369 0.659684 I\n0.794559 0.205441 0.000000 I\n",
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{
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{
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"structure_string": "Li2 Fe4 Si2 O8\n1.0\n5.100712 0.000000 0.000000\n0.000000 5.738694 0.000000\n0.000000 0.000000 6.313591\nLi Fe Si O\n2 4 2 8\ndirect\n0.492151 0.335213 0.000000 Li\n0.992151 0.664787 0.500000 Li\n0.453590 0.860887 0.233297 Fe\n0.953590 0.139113 0.266703 Fe\n0.953590 0.139113 0.733297 Fe\n0.453590 0.860887 0.766703 Fe\n0.001016 0.648649 0.000000 Si\n0.501016 0.351351 0.500000 Si\n0.907811 0.796069 0.213374 O\n0.407811 0.203931 0.286626 O\n0.407811 0.203931 0.713374 O\n0.907811 0.796069 0.786626 O\n0.327437 0.635698 0.000000 O\n0.827437 0.364302 0.500000 O\n0.884594 0.381443 0.000000 O\n0.384594 0.618557 0.500000 O\n",
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{
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"structure_string": "Li4 V6 O8 F8\n1.0\n5.009106 -0.086523 0.000042\n-0.162869 9.785417 3.055494\n0.000039 -0.000662 6.113101\nLi V O F\n4 6 8 8\ndirect\n0.064343 0.540832 0.104483 Li\n0.064342 0.540828 0.604697 Li\n0.968711 0.141009 0.054483 Li\n0.966866 0.141900 0.554023 Li\n0.030223 0.857348 0.946383 V\n0.030223 0.857339 0.446556 V\n0.468662 0.369087 0.190132 V\n0.468651 0.369104 0.690507 V\n0.529319 0.645428 0.302347 V\n0.529371 0.645932 0.802010 V\n0.291198 0.476074 0.886929 O\n0.291166 0.476049 0.386930 O\n0.309359 0.712799 0.019213 O\n0.309324 0.712797 0.518103 O\n0.692780 0.540740 0.104984 O\n0.692803 0.540730 0.604238 O\n0.813992 0.768323 0.740962 O\n0.814603 0.768159 0.241016 O\n0.169747 0.238902 0.255506 F\n0.169748 0.238905 0.755251 F\n0.229217 0.948315 0.651020 F\n0.228393 0.949133 0.150657 F\n0.664133 0.278673 0.985417 F\n0.663809 0.278477 0.485536 F\n0.832385 0.023414 0.363802 F\n0.832470 0.023447 0.862946 F\n",
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{
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"created_at": "2022-09-04T14:46:18.967220Z",
"structure_string": "Sr4 Fe3 Mo1 O12\n1.0\n-3.969645 3.969645 3.969645\n3.969645 -3.969645 3.969645\n3.969645 3.969645 -3.969645\nSr Fe Mo O\n4 3 1 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Mo\n0.242540 0.242540 0.000000 O\n0.757460 0.757460 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.000000 0.757460 0.757460 O\n0.000000 0.242540 0.242540 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.757460 0.000000 0.757460 O\n0.750000 0.500000 0.250000 O\n0.242540 0.000000 0.242540 O\n",
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"formula_anonymous": "AB3C4D12",
"energy": -150.85361318,
"energy_per_atom": -7.542680659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.63961318,
"band_gap": 0.0389000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0074246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.665000Z",
"spacegroup": 229
},
{
"id": "mp-1222340",
"created_at": "2022-09-04T14:46:24.354738Z",
"structure_string": "Li1 Sm1 W2 O8\n1.0\n-2.644760 2.644760 5.683141\n2.644760 -2.644760 5.683141\n2.644760 2.644760 -5.683141\nLi Sm W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 W\n0.250000 0.750000 0.500000 W\n0.433500 0.832085 0.088163 O\n0.743922 0.345337 0.911837 O\n0.089036 0.676995 0.094313 O\n0.582682 0.994723 0.905687 O\n0.323005 0.417318 0.412041 O\n0.005277 0.910964 0.587959 O\n0.654663 0.566500 0.398585 O\n0.167915 0.256078 0.601415 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Sm",
"W",
"O"
],
"chemical_system": "Li-O-Sm-W",
"density": 6.81907538174468,
"density_atomic": 0.07546755636626609,
"volume": 159.00872610424133,
"volume_molar": 7.9797744222335645,
"formula_full": "Li1 Sm1 W2 O8",
"formula_reduced": "LiSm(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -103.14232511,
"energy_per_atom": -8.595193759166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.77032511,
"band_gap": 4.154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.397000Z",
"spacegroup": 82
}
]
}