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{
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{
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{
"id": "mp-761243",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.270732 0.000000 0.000000\n-0.046416 -9.081120 0.000000\n2.498782 4.414263 10.100480\nLi Fe B O\n5 8 8 24\ndirect\n0.166888 0.840835 0.655623 Li\n0.610219 0.954059 0.914934 Li\n0.933250 0.569103 0.167979 Li\n0.112952 0.445163 0.901724 Li\n0.655974 0.326570 0.637126 Li\n0.412712 0.730883 0.133432 Fe\n0.095268 0.769665 0.877473 Fe\n0.846262 0.860762 0.381323 Fe\n0.645510 0.657673 0.623477 Fe\n0.350980 0.352738 0.372253 Fe\n0.148379 0.157523 0.626367 Fe\n0.901844 0.218862 0.137443 Fe\n0.600626 0.276879 0.882740 Fe\n0.645982 0.987198 0.630442 B\n0.893828 0.884764 0.120397 B\n0.152496 0.488798 0.634671 B\n0.399284 0.400520 0.127975 B\n0.849574 0.518683 0.377478 B\n0.604634 0.604667 0.871956 B\n0.354924 0.026259 0.382979 B\n0.094933 0.102295 0.878759 B\n0.116271 0.848475 0.069646 O\n0.476785 0.884225 0.340858 O\n0.217531 0.960483 0.861092 O\n0.512326 0.864640 0.638590 O\n0.881079 0.960123 0.586502 O\n0.815030 0.781936 0.175260 O\n0.249515 0.517555 0.105479 O\n0.058719 0.643599 0.674167 O\n0.710907 0.725134 0.843084 O\n0.623958 0.522516 0.422004 O\n0.941687 0.650805 0.363233 O\n0.365340 0.626963 0.908187 O\n0.644258 0.382491 0.098513 O\n0.383637 0.467032 0.591146 O\n0.299182 0.300122 0.176827 O\n0.980348 0.380964 0.347441 O\n0.732969 0.472757 0.865752 O\n0.204293 0.218032 0.848406 O\n0.120527 0.022681 0.419358 O\n0.467159 0.166470 0.393007 O\n0.019766 0.368231 0.645178 O\n0.753838 0.005636 0.109689 O\n0.554773 0.138828 0.666160 O\n0.864132 0.121286 0.919829 O\n",
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"formula_full": "Li5 Fe8 B8 O24",
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{
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"created_at": "2022-09-04T14:41:10.303598Z",
"structure_string": "Eu5 Zr3 S12\n1.0\n5.864051 -10.156834 0.000000\n5.864051 10.156834 0.000000\n0.000000 0.000000 3.913155\nEu Zr S\n5 3 12\ndirect\n0.283599 0.283599 0.000000 Eu\n0.716401 0.000000 0.000000 Eu\n0.000000 0.716401 0.000000 Eu\n0.666667 0.333333 0.000000 Eu\n0.333333 0.666667 0.000000 Eu\n0.673526 0.673526 0.500000 Zr\n0.326474 0.000000 0.500000 Zr\n0.000000 0.326474 0.500000 Zr\n0.747900 0.194867 0.500000 S\n0.805133 0.553033 0.500000 S\n0.446967 0.252100 0.500000 S\n0.194867 0.747900 0.500000 S\n0.553033 0.805133 0.500000 S\n0.252100 0.446967 0.500000 S\n0.822235 0.822235 0.000000 S\n0.177765 0.000000 0.000000 S\n0.000000 0.177765 0.000000 S\n0.531232 0.531232 0.000000 S\n0.468768 0.000000 0.000000 S\n0.000000 0.468768 0.000000 S\n",
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"formula_full": "Eu5 Zr3 S12",
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{
"id": "mp-757596",
"created_at": "2022-09-04T14:41:10.306842Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.384106 0.000000 0.000000\n-1.455362 7.243411 0.000000\n-3.577107 -3.106951 6.317027\nLi Fe Si O\n2 2 6 16\ndirect\n0.742931 0.871440 0.754657 Li\n0.257069 0.128560 0.245343 Li\n0.834194 0.202313 0.173213 Fe\n0.165806 0.797687 0.826787 Fe\n0.552360 0.307031 0.783832 Si\n0.767144 0.351107 0.556372 Si\n0.164655 0.243404 0.838323 Si\n0.835345 0.756596 0.161677 Si\n0.232856 0.648893 0.443628 Si\n0.447640 0.692969 0.216168 Si\n0.678931 0.180594 0.897488 O\n0.934647 0.258548 0.688185 O\n0.681768 0.555379 0.932298 O\n0.875019 0.601655 0.669431 O\n0.541201 0.267763 0.560006 O\n0.105879 0.042683 0.880658 O\n0.296625 0.232127 0.718071 O\n0.685960 0.250215 0.309372 O\n0.314040 0.749785 0.690628 O\n0.703375 0.767873 0.281929 O\n0.894121 0.957317 0.119342 O\n0.458799 0.732237 0.439994 O\n0.124981 0.398345 0.330569 O\n0.318232 0.444621 0.067702 O\n0.065353 0.741452 0.311815 O\n0.321069 0.819406 0.102512 O\n",
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{
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"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.468749 0.000000 0.000000\n0.000000 5.134794 0.000000\n0.000000 5.116846 6.941196\nLi Fe Si O\n2 2 2 8\ndirect\n0.406763 0.287303 0.181309 Li\n0.593237 0.287303 0.681309 Li\n0.185674 0.980478 0.000190 Fe\n0.814326 0.980478 0.500190 Fe\n0.682567 0.730011 0.249643 Si\n0.317433 0.730011 0.749643 Si\n0.866164 0.983332 0.072931 O\n0.405929 0.890032 0.197636 O\n0.679981 0.377616 0.284296 O\n0.757298 0.661569 0.457151 O\n0.133836 0.983332 0.572931 O\n0.594071 0.890032 0.697636 O\n0.320019 0.377616 0.784296 O\n0.242702 0.661569 0.957151 O\n",
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{
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"structure_string": "Mn2 Zn4 N6\n1.0\n2.773194 -4.788910 0.000000\n2.773194 4.788910 0.000000\n0.000000 0.000000 5.242220\nMn Zn N\n2 4 6\ndirect\n0.835522 0.835522 0.961221 Mn\n0.164478 0.164478 0.461221 Mn\n0.831823 0.502334 0.473272 Zn\n0.502334 0.831823 0.473272 Zn\n0.168177 0.497666 0.973272 Zn\n0.497666 0.168177 0.973272 Zn\n0.834807 0.530945 0.861300 N\n0.530945 0.834807 0.861300 N\n0.165193 0.469055 0.361300 N\n0.469055 0.165193 0.361300 N\n0.861662 0.861662 0.314014 N\n0.138338 0.138338 0.814014 N\n",
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{
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{
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"structure_string": "Ga4 Au8\n1.0\n1.694968 -9.054316 0.000000\n1.694968 9.054316 0.000000\n0.000000 0.000000 6.994688\nGa Au\n4 8\ndirect\n0.709208 0.290792 0.727557 Ga\n0.290792 0.709208 0.227557 Ga\n0.940651 0.059349 0.693496 Ga\n0.059349 0.940651 0.193496 Ga\n0.086322 0.913678 0.820940 Au\n0.913678 0.086322 0.320940 Au\n0.169580 0.830420 0.450727 Au\n0.830420 0.169580 0.950727 Au\n0.677319 0.322681 0.096737 Au\n0.322681 0.677319 0.596737 Au\n0.535284 0.464716 0.498543 Au\n0.464716 0.535284 0.998543 Au\n",
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"elements": [
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],
"chemical_system": "Au-Ga",
"density": 14.344638506951858,
"density_atomic": 0.055894072259666694,
"volume": 214.69181819946283,
"volume_molar": 10.77420291014579,
"formula_full": "Ga4 Au8",
"formula_reduced": "GaAu2",
"formula_anonymous": "AB2",
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"energy_uncorrected": -39.90729147,
"band_gap": 0.0,
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"total_magnetization": 2.75e-05,
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"updated_at": "2021-11-28T01:35:12.921000Z",
"spacegroup": 36
},
{
"id": "mp-23405",
"created_at": "2022-09-04T14:41:09.380082Z",
"structure_string": "Cs2 Te1 Br6\n1.0\n0.000000 5.629307 5.629307\n5.629307 0.000000 5.629307\n5.629307 5.629307 0.000000\nCs Te Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Te\n0.756150 0.243850 0.756150 Br\n0.243850 0.243850 0.756150 Br\n0.756150 0.756150 0.243850 Br\n0.243850 0.756150 0.243850 Br\n0.243850 0.756150 0.756150 Br\n0.756150 0.243850 0.243850 Br\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Br-Cs-Te",
"density": 4.062434808402151,
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"volume": 356.77531451194557,
"volume_molar": 23.872790707602302,
"formula_full": "Cs2 Te1 Br6",
"formula_reduced": "Cs2TeBr6",
"formula_anonymous": "AB2C6",
"energy": -27.87135995,
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"updated_at": "2021-11-28T01:35:19.988000Z",
"spacegroup": 225
},
{
"id": "mp-1028270",
"created_at": "2022-09-04T14:41:09.386003Z",
"structure_string": "Mg14 Si1 Sn1\n1.0\n6.306999 0.000000 0.000000\n-3.153500 5.462021 0.000000\n0.000000 0.000000 10.242046\nMg Si Sn\n14 1 1\ndirect\n0.166858 0.833429 0.125000 Mg\n0.164739 0.832369 0.625000 Mg\n0.666571 0.333142 0.125000 Mg\n0.667631 0.335261 0.625000 Mg\n0.666571 0.833429 0.125000 Mg\n0.667631 0.832369 0.625000 Mg\n0.333690 0.166310 0.381140 Mg\n0.333690 0.166310 0.868860 Mg\n0.333690 0.667381 0.381140 Mg\n0.333690 0.667381 0.868860 Mg\n0.832619 0.166310 0.381140 Mg\n0.832619 0.166310 0.868860 Mg\n0.833333 0.666667 0.375267 Mg\n0.833333 0.666667 0.874733 Mg\n0.166667 0.333333 0.625000 Si\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"Sn"
],
"chemical_system": "Mg-Si-Sn",
"density": 2.2923114109356098,
"density_atomic": 0.04534789505618124,
"volume": 352.82784306036024,
"volume_molar": 13.279868343479242,
"formula_full": "Mg14 Si1 Sn1",
"formula_reduced": "Mg14SiSn",
"formula_anonymous": "ABC14",
"energy": -31.95571188,
"energy_per_atom": -1.9972319925,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 1.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.714000Z",
"spacegroup": 187
}
]
}