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{
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{
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"formula_full": "Zr2 Mo4 Se16 Cl28 O4",
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{
"id": "mp-636731",
"created_at": "2022-09-04T14:47:25.469321Z",
"structure_string": "Zr2 Mo4 O16\n1.0\n6.003316 0.000000 0.000000\n0.000000 7.436438 0.000000\n0.000000 0.000000 9.333980\nZr Mo O\n2 4 16\ndirect\n0.000000 0.737896 0.000697 Zr\n0.500000 0.262104 0.500697 Zr\n0.000000 0.576359 0.400325 Mo\n0.000000 0.045301 0.677438 Mo\n0.500000 0.954699 0.177438 Mo\n0.500000 0.423641 0.900325 Mo\n0.000000 0.846428 0.795526 O\n0.000000 0.221576 0.796772 O\n0.255856 0.554922 0.948687 O\n0.500000 0.221712 0.993720 O\n0.755856 0.445078 0.448687 O\n0.000000 0.778288 0.493720 O\n0.244144 0.445078 0.448687 O\n0.254877 0.082615 0.574295 O\n0.245123 0.917385 0.074295 O\n0.745123 0.082615 0.574295 O\n0.500000 0.778424 0.296772 O\n0.500000 0.153572 0.295526 O\n0.500000 0.380089 0.709956 O\n0.000000 0.619911 0.209956 O\n0.754877 0.917385 0.074295 O\n0.744144 0.554922 0.948687 O\n",
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"formula_full": "Zr2 Mo4 O16",
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{
"id": "mp-559825",
"created_at": "2022-09-04T14:42:16.466170Z",
"structure_string": "Zr2 Mo4 O16\n1.0\n4.037964 5.817263 0.000000\n-4.037964 5.817263 0.000000\n0.000000 4.084475 6.426929\nZr Mo O\n2 4 16\ndirect\n0.978995 0.021005 0.750000 Zr\n0.021005 0.978995 0.250000 Zr\n0.494744 0.936528 0.740703 Mo\n0.063472 0.505256 0.759297 Mo\n0.505256 0.063472 0.259297 Mo\n0.936528 0.494744 0.240703 Mo\n0.666896 0.590799 0.332145 O\n0.652112 0.050525 0.788816 O\n0.792674 0.021940 0.078047 O\n0.050525 0.652112 0.288816 O\n0.316795 0.990603 0.562384 O\n0.021940 0.792674 0.578047 O\n0.409201 0.333104 0.167855 O\n0.009397 0.683205 0.937616 O\n0.978060 0.207326 0.421953 O\n0.990603 0.316795 0.062384 O\n0.347888 0.949475 0.211184 O\n0.207326 0.978060 0.921953 O\n0.949475 0.347888 0.711184 O\n0.590799 0.666896 0.832145 O\n0.683205 0.009397 0.437616 O\n0.333104 0.409201 0.667855 O\n",
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{
"id": "mp-2049",
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"structure_string": "Zr2 Mo4\n1.0\n0.000000 3.814490 3.814490\n3.814490 0.000000 3.814490\n3.814490 3.814490 0.000000\nZr Mo\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n",
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{
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{
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{
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{
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{
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"id": "mp-1205027",
"created_at": "2022-09-04T14:46:53.751077Z",
"structure_string": "Zr2 Mn4 H24 O12 F16\n1.0\n4.106937 5.653936 0.000000\n-4.106937 5.653936 0.000000\n0.000000 4.628248 11.677923\nZr Mn H O F\n2 4 24 12 16\ndirect\n0.733034 0.266966 0.750000 Zr\n0.266966 0.733034 0.250000 Zr\n0.571497 0.792773 0.790244 Mn\n0.207227 0.428503 0.709756 Mn\n0.428503 0.207227 0.209756 Mn\n0.792773 0.571497 0.290244 Mn\n0.849504 0.241002 0.467971 H\n0.758998 0.150496 0.032029 H\n0.150496 0.758998 0.532029 H\n0.241002 0.849504 0.967971 H\n0.302620 0.144522 0.053432 H\n0.855478 0.697380 0.446568 H\n0.697380 0.855478 0.946568 H\n0.144522 0.302620 0.553432 H\n0.960892 0.156177 0.354993 H\n0.843823 0.039108 0.145007 H\n0.039108 0.843823 0.645007 H\n0.156177 0.960892 0.854993 H\n0.607214 0.653980 0.012971 H\n0.346020 0.392786 0.487029 H\n0.392786 0.346020 0.987029 H\n0.653980 0.607214 0.512971 H\n0.829503 0.377042 0.124855 H\n0.622958 0.170497 0.375145 H\n0.170497 0.622958 0.875145 H\n0.377042 0.829503 0.624855 H\n0.047607 0.413440 0.113055 H\n0.586560 0.952393 0.386945 H\n0.952393 0.586560 0.886945 H\n0.413440 0.047607 0.613055 H\n0.170300 0.758804 0.607481 O\n0.241196 0.829700 0.892519 O\n0.829700 0.241196 0.392519 O\n0.758804 0.170300 0.107481 O\n0.469198 0.897145 0.639582 O\n0.102855 0.530802 0.860418 O\n0.530802 0.102855 0.360418 O\n0.897145 0.469198 0.139582 O\n0.683107 0.722944 0.937880 O\n0.277056 0.316893 0.562120 O\n0.316893 0.277056 0.062120 O\n0.722944 0.683107 0.437880 O\n0.524427 0.464488 0.859218 F\n0.535512 0.475573 0.640782 F\n0.475573 0.535512 0.140782 F\n0.464488 0.524427 0.359218 F\n0.837030 0.543375 0.712873 F\n0.456625 0.162970 0.787127 F\n0.162970 0.456625 0.287127 F\n0.543375 0.837030 0.212873 F\n0.818117 0.954671 0.726151 F\n0.045329 0.181883 0.773849 F\n0.181883 0.045329 0.273849 F\n0.954671 0.818117 0.226151 F\n0.911040 0.270828 0.578678 F\n0.729172 0.088960 0.921322 F\n0.088960 0.729172 0.421322 F\n0.270828 0.911040 0.078678 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Zr",
"density": 2.8241260722120742,
"density_atomic": 0.10694573301703234,
"volume": 542.3311277950925,
"volume_molar": 5.631024810537233,
"formula_full": "Zr2 Mn4 H24 O12 F16",
"formula_reduced": "ZrMn2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy": -346.55652711,
"energy_per_atom": -5.97511253637931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.24852711,
"band_gap": 3.6889,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0005606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.543000Z",
"spacegroup": 15
}
]
}