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{
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{
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"formula_full": "Ba1 Sr1 Gd1 V1 O6",
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{
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{
"id": "mp-1147578",
"created_at": "2022-09-04T14:45:07.964434Z",
"structure_string": "Ba2 Cu1 S2 Cl2\n1.0\n-2.433481 2.433481 7.717495\n2.433481 -2.433481 7.717495\n2.433481 2.433481 -7.717495\nBa Cu S Cl\n2 1 2 2\ndirect\n0.354229 0.354229 0.000000 Ba\n0.645771 0.645771 0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.155836 0.155836 0.000000 S\n0.844164 0.844164 0.000000 S\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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"Cl"
],
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{
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"structure_string": "Rb2 Zn4 P4 H2 O16\n1.0\n5.328667 0.000000 0.000000\n2.542034 8.614442 0.000000\n2.127529 1.992014 9.448570\nRb Zn P H O\n2 4 4 2 16\ndirect\n0.708513 0.704868 0.822889 Rb\n0.291487 0.295132 0.177111 Rb\n0.809057 0.887943 0.388573 Zn\n0.190943 0.112057 0.611427 Zn\n0.610719 0.616942 0.272945 Zn\n0.389281 0.383058 0.727055 Zn\n0.105275 0.753845 0.112507 P\n0.894725 0.246155 0.887493 P\n0.669278 0.243766 0.449916 P\n0.330722 0.756234 0.550084 P\n0.059589 0.924506 0.902393 H\n0.940411 0.075494 0.097607 H\n0.967658 0.898263 0.183959 O\n0.032342 0.101737 0.816041 O\n0.066807 0.808806 0.949819 O\n0.933193 0.191194 0.050181 O\n0.643943 0.111157 0.383605 O\n0.356057 0.888843 0.616395 O\n0.952220 0.224961 0.476058 O\n0.047780 0.775039 0.523942 O\n0.594937 0.298528 0.885386 O\n0.405063 0.701472 0.114614 O\n0.425964 0.597451 0.650098 O\n0.574036 0.402549 0.349902 O\n0.469863 0.234213 0.595617 O\n0.530137 0.765787 0.404383 O\n0.024598 0.385977 0.824938 O\n0.975402 0.614023 0.175062 O\n",
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"formula_full": "Rb2 Zn4 P4 H2 O16",
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{
"id": "mp-641923",
"created_at": "2022-09-04T14:45:07.968787Z",
"structure_string": "Cs2 Sn1 Br6\n1.0\n0.000000 5.617715 5.617715\n5.617715 0.000000 5.617715\n5.617715 5.617715 0.000000\nCs Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Sn\n0.236770 0.763230 0.236770 Br\n0.763230 0.236770 0.763230 Br\n0.763230 0.236770 0.236770 Br\n0.763230 0.763230 0.236770 Br\n0.236770 0.763230 0.763230 Br\n0.236770 0.236770 0.763230 Br\n",
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{
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"structure_string": "Lu2 Be2 N2 F12\n1.0\n5.938071 0.000000 0.000000\n0.000000 6.497425 0.000000\n0.000000 2.530410 6.763791\nLu Be N F\n2 2 2 12\ndirect\n0.250000 0.344792 0.236074 Lu\n0.750000 0.655208 0.763926 Lu\n0.250000 0.770480 0.458148 Be\n0.750000 0.229520 0.541852 Be\n0.250000 0.261153 0.852692 N\n0.750000 0.738847 0.147308 N\n0.460478 0.748337 0.593621 F\n0.539522 0.251663 0.406379 F\n0.960478 0.251663 0.406379 F\n0.039522 0.748337 0.593621 F\n0.250000 0.593781 0.360629 F\n0.750000 0.406219 0.639371 F\n0.556338 0.652110 0.047346 F\n0.443662 0.347890 0.952654 F\n0.056338 0.347890 0.952654 F\n0.943662 0.652110 0.047346 F\n0.250000 0.002213 0.293940 F\n0.750000 0.997787 0.706060 F\n",
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{
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"structure_string": "Cu16 Ge16 O48\n1.0\n8.745921 0.000000 0.000000\n0.000000 9.884445 0.000000\n0.000000 0.000000 11.923969\nCu Ge O\n16 16 48\ndirect\n0.500000 0.500000 0.750905 Cu\n0.000000 0.500000 0.498282 Cu\n0.000000 0.500000 0.249879 Cu\n0.000000 0.000000 0.249095 Cu\n0.000000 0.000000 0.001682 Cu\n0.500000 0.500000 0.998318 Cu\n0.500000 0.000000 0.501718 Cu\n0.500000 0.500000 0.501668 Cu\n0.500000 0.500000 0.248951 Cu\n0.000000 0.000000 0.751049 Cu\n0.500000 0.000000 0.750121 Cu\n0.000000 0.000000 0.498332 Cu\n0.000000 0.500000 0.750179 Cu\n0.000000 0.500000 0.001831 Cu\n0.500000 0.000000 0.998169 Cu\n0.500000 0.000000 0.249821 Cu\n0.254324 0.296144 0.625099 Ge\n0.248281 0.795134 0.125119 Ge\n0.245676 0.796144 0.374901 Ge\n0.251464 0.295835 0.375206 Ge\n0.251719 0.295134 0.874881 Ge\n0.251763 0.795720 0.874995 Ge\n0.751464 0.204165 0.624794 Ge\n0.248237 0.295720 0.125005 Ge\n0.745676 0.703856 0.625099 Ge\n0.754324 0.203856 0.374901 Ge\n0.748281 0.704866 0.874881 Ge\n0.751719 0.204866 0.125119 Ge\n0.748536 0.704165 0.375206 Ge\n0.748237 0.204280 0.874995 Ge\n0.751763 0.704280 0.125005 Ge\n0.248536 0.795835 0.624794 Ge\n0.571535 0.611173 0.626155 O\n0.912214 0.100025 0.875954 O\n0.421939 0.892504 0.874695 O\n0.920782 0.104992 0.624011 O\n0.748192 0.306867 0.250119 O\n0.914255 0.601873 0.374701 O\n0.412214 0.399975 0.124046 O\n0.423420 0.390647 0.873732 O\n0.085745 0.398127 0.374701 O\n0.749904 0.806034 0.500181 O\n0.576580 0.609353 0.873732 O\n0.420782 0.395008 0.375989 O\n0.088644 0.401492 0.875620 O\n0.428465 0.388827 0.626155 O\n0.087786 0.899975 0.875954 O\n0.923420 0.109353 0.126268 O\n0.752074 0.305870 0.750111 O\n0.076580 0.890647 0.126268 O\n0.750241 0.806668 0.000198 O\n0.595372 0.092796 0.375382 O\n0.578061 0.107496 0.874695 O\n0.911356 0.598508 0.875620 O\n0.414255 0.898127 0.625299 O\n0.071535 0.888827 0.373845 O\n0.247926 0.694130 0.750111 O\n0.749759 0.306668 0.999802 O\n0.751808 0.806867 0.749881 O\n0.921939 0.607496 0.125305 O\n0.750096 0.306034 0.499819 O\n0.585745 0.101873 0.625299 O\n0.404628 0.907204 0.375382 O\n0.250241 0.693332 0.999802 O\n0.249759 0.193332 0.000198 O\n0.251808 0.693133 0.250119 O\n0.579218 0.604992 0.375989 O\n0.252074 0.194130 0.249889 O\n0.095372 0.407204 0.624618 O\n0.249904 0.693966 0.499819 O\n0.588644 0.098508 0.124380 O\n0.587786 0.600025 0.124046 O\n0.248192 0.193133 0.749881 O\n0.928465 0.111173 0.373845 O\n0.411356 0.901492 0.124380 O\n0.079218 0.895008 0.624011 O\n0.904628 0.592796 0.624618 O\n0.078061 0.392504 0.125305 O\n0.747926 0.805870 0.249889 O\n0.250096 0.193966 0.500181 O\n",
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{
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"structure_string": "Sm1 Si3 Ir1\n1.0\n-2.117648 2.117648 4.922568\n2.117648 -2.117648 4.922568\n2.117648 2.117648 -4.922568\nSm Si Ir\n1 3 1\ndirect\n0.997887 0.997887 0.000000 Sm\n0.414274 0.414274 0.000000 Si\n0.264150 0.764150 0.500000 Si\n0.764150 0.264150 0.500000 Si\n0.653540 0.653540 0.000000 Ir\n",
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{
"id": "mp-1191482",
"created_at": "2022-09-04T14:45:07.982764Z",
"structure_string": "Ce2 Fe12 Co5 N3\n1.0\n4.310736 2.488805 4.194857\n-4.310736 2.488805 4.194857\n0.000000 -4.977610 4.194857\nCe Fe Co N\n2 12 5 3\ndirect\n0.655960 0.655960 0.655960 Ce\n0.344041 0.344041 0.344041 Ce\n0.280541 0.719459 0.000000 Fe\n0.719459 0.000000 0.280541 Fe\n0.000000 0.280541 0.719459 Fe\n0.280541 0.000000 0.719459 Fe\n0.000000 0.719459 0.280541 Fe\n0.719459 0.280541 0.000000 Fe\n0.339513 0.339513 0.861061 Fe\n0.339513 0.861061 0.339513 Fe\n0.861061 0.339513 0.339513 Fe\n0.660487 0.660487 0.138939 Fe\n0.660487 0.138939 0.660487 Fe\n0.138939 0.660487 0.660487 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.906728 0.906728 0.906728 Co\n0.093272 0.093272 0.093272 Co\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"Co",
"N"
],
"chemical_system": "Ce-Co-Fe-N",
"density": 7.914737819724966,
"density_atomic": 0.08147267444771032,
"volume": 270.02918646201726,
"volume_molar": 7.391608046284339,
"formula_full": "Ce2 Fe12 Co5 N3",
"formula_reduced": "Ce2Fe12Co5N3",
"formula_anonymous": "A2B3C5D12",
"energy": -180.23141993,
"energy_per_atom": -8.192337269545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.14841993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9805694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.085000Z",
"spacegroup": 166
},
{
"id": "mp-555509",
"created_at": "2022-09-04T14:45:05.813041Z",
"structure_string": "Ho6 Cu2 Ge2 S14\n1.0\n4.907413 -8.499888 0.000000\n4.907413 8.499888 0.000000\n0.000000 0.000000 5.847168\nHo Cu Ge S\n6 2 2 14\ndirect\n0.641878 0.780095 0.750014 Ho\n0.219905 0.861783 0.750014 Ho\n0.138217 0.358122 0.750014 Ho\n0.861783 0.641878 0.250014 Ho\n0.780095 0.138217 0.250014 Ho\n0.358122 0.219905 0.250014 Ho\n0.000000 0.000000 0.686176 Cu\n0.000000 0.000000 0.186176 Cu\n0.666667 0.333333 0.830828 Ge\n0.333333 0.666667 0.330828 Ge\n0.156901 0.896144 0.204672 S\n0.843099 0.103856 0.704672 S\n0.666667 0.333333 0.452566 S\n0.739242 0.843099 0.204672 S\n0.424823 0.521176 0.493525 S\n0.575177 0.478824 0.993525 S\n0.103856 0.260758 0.204672 S\n0.521176 0.096353 0.993525 S\n0.903647 0.424823 0.993525 S\n0.896144 0.739242 0.704672 S\n0.260758 0.156901 0.704672 S\n0.478824 0.903647 0.493525 S\n0.333333 0.666667 0.952566 S\n0.096353 0.575177 0.493525 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ge",
"S"
],
"chemical_system": "Cu-Ge-Ho-S",
"density": 5.8240243907223554,
"density_atomic": 0.049200539127937815,
"volume": 487.79953279763856,
"volume_molar": 12.239989371540066,
"formula_full": "Ho6 Cu2 Ge2 S14",
"formula_reduced": "Ho3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy": -144.01474507,
"energy_per_atom": -6.0006143779166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.97274507,
"band_gap": 1.7592,
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"total_magnetization": 0.0012492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.968000Z",
"spacegroup": 173
}
]
}