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{
"id": "mp-30748",
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"structure_string": "Zr12 Ir4\n1.0\n-5.414172 5.414172 2.863838\n5.414172 -5.414172 2.863838\n5.414172 5.414172 -2.863838\nZr Ir\n12 4\ndirect\n0.546289 0.958261 0.000000 Zr\n0.453711 0.453711 0.411972 Zr\n0.041739 0.041739 0.588028 Zr\n0.958261 0.546289 0.000000 Zr\n0.500000 0.854264 0.354264 Zr\n0.854264 0.500000 0.354264 Zr\n0.145736 0.500000 0.645736 Zr\n0.500000 0.145736 0.645736 Zr\n0.166970 0.358334 0.000000 Zr\n0.833030 0.833030 0.191364 Zr\n0.641666 0.641666 0.808636 Zr\n0.358334 0.166970 0.000000 Zr\n0.000000 0.707916 0.707916 Ir\n0.707916 0.000000 0.707916 Ir\n0.292084 0.000000 0.292084 Ir\n0.000000 0.292084 0.292084 Ir\n",
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{
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{
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"structure_string": "Mn6 O7 F5\n1.0\n3.199772 4.633889 0.000000\n-3.199772 4.633889 0.000000\n0.000000 3.227644 6.855167\nMn O F\n6 7 5\ndirect\n0.690989 0.681190 0.844836 Mn\n0.338257 0.329239 0.678777 Mn\n0.670761 0.661743 0.321223 Mn\n0.318810 0.309011 0.155164 Mn\n0.005679 0.994321 0.500000 Mn\n0.975004 0.024996 0.000000 Mn\n0.646567 0.025541 0.669261 O\n0.974459 0.353433 0.330739 O\n0.217603 0.226026 0.956585 O\n0.773974 0.782397 0.043415 O\n0.364392 0.962735 0.331819 O\n0.037265 0.635608 0.668181 O\n0.677107 0.322893 0.000000 O\n0.906154 0.897542 0.301884 F\n0.578309 0.573657 0.616665 F\n0.102458 0.093846 0.698116 F\n0.426343 0.421691 0.383335 F\n0.295871 0.704129 0.000000 F\n",
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"formula_full": "Mn6 O7 F5",
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{
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"structure_string": "Yb1 Sn1 Au2\n1.0\n0.000000 3.516184 3.516184\n3.516184 0.000000 3.516184\n3.516184 3.516184 0.000000\nYb Sn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1183082",
"created_at": "2022-09-04T14:47:02.420283Z",
"structure_string": "Ac3 Zr1\n1.0\n-2.664130 2.664130 5.347979\n2.664130 -2.664130 5.347979\n2.664130 2.664130 -5.347979\nAc Zr\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Zr\n",
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"formula_full": "Ac3 Zr1",
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"spacegroup": 139
},
{
"id": "mp-1186241",
"created_at": "2022-09-04T14:47:02.623557Z",
"structure_string": "Nb2 O6\n1.0\n2.366059 -4.098135 0.000000\n2.366059 4.098135 0.000000\n0.000000 0.000000 3.717387\nNb O\n2 6\ndirect\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.181146 0.362292 0.250000 O\n0.637708 0.818854 0.250000 O\n0.181146 0.818854 0.250000 O\n0.818854 0.637708 0.750000 O\n0.362292 0.181146 0.750000 O\n0.818854 0.181146 0.750000 O\n",
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],
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"formula_full": "Nb2 O6",
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{
"id": "mp-1218110",
"created_at": "2022-09-04T14:47:02.874792Z",
"structure_string": "Ta2 In1 S4\n1.0\n-1.687426 2.906011 8.017328\n1.687426 -2.906011 8.017328\n1.687426 2.906011 -8.017328\nTa In S\n2 1 4\ndirect\n0.750307 0.750800 0.999507 Ta\n0.248707 0.249200 0.999507 Ta\n0.505805 0.500000 0.005805 In\n0.485122 0.153469 0.331653 S\n0.984223 0.652500 0.331723 S\n0.679223 0.347500 0.331723 S\n0.178184 0.846531 0.331653 S\n",
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{
"id": "mp-1023014",
"created_at": "2022-09-04T14:47:01.909389Z",
"structure_string": "K2 Mg12 Mn2\n1.0\n5.073366 0.000000 0.000000\n0.000000 6.577175 0.000000\n0.000000 0.000000 11.541861\nK Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.166099 K\n0.500000 0.000000 0.666099 K\n0.000000 0.773697 0.069823 Mg\n0.000000 0.226303 0.069823 Mg\n0.000000 0.000000 0.335657 Mg\n0.500000 0.275602 0.409171 Mg\n0.500000 0.724398 0.409171 Mg\n0.500000 0.000000 0.169243 Mg\n0.000000 0.273697 0.569823 Mg\n0.000000 0.726303 0.569823 Mg\n0.000000 0.500000 0.835657 Mg\n0.500000 0.775602 0.909171 Mg\n0.500000 0.224398 0.909171 Mg\n0.500000 0.500000 0.669243 Mg\n0.000000 0.500000 0.371011 Mn\n0.000000 0.000000 0.871011 Mn\n",
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"elements": [
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"density": 2.068411670457898,
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"formula_full": "K2 Mg12 Mn2",
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{
"id": "mp-1022112",
"created_at": "2022-09-04T14:47:01.927570Z",
"structure_string": "La2 Mg12 Cu2\n1.0\n4.880213 0.000000 0.000000\n0.000000 6.282454 0.000000\n0.000000 0.000000 12.427406\nLa Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.701272 La\n0.500000 0.500000 0.201272 La\n0.000000 0.249634 0.558976 Mg\n0.000000 0.750366 0.558976 Mg\n0.000000 0.500000 0.807421 Mg\n0.500000 0.749739 0.927429 Mg\n0.500000 0.250261 0.927429 Mg\n0.500000 0.500000 0.650487 Mg\n0.000000 0.749634 0.058976 Mg\n0.000000 0.250366 0.058976 Mg\n0.000000 0.000000 0.307421 Mg\n0.500000 0.249739 0.427429 Mg\n0.500000 0.750261 0.427429 Mg\n0.500000 0.000000 0.150487 Mg\n0.000000 0.000000 0.868011 Cu\n0.000000 0.500000 0.368011 Cu\n",
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{
"id": "mp-773174",
"created_at": "2022-09-04T14:47:01.947252Z",
"structure_string": "Li4 Cr16 O48\n1.0\n-4.272835 4.272835 14.417427\n4.272835 -4.272835 14.417427\n4.272835 4.272835 -14.417427\nLi Cr O\n4 16 48\ndirect\n0.000000 0.500000 0.500000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.750000 0.750000 0.000000 Li\n0.034338 0.820560 0.503830 Cr\n0.280508 0.284338 0.713779 Cr\n0.969492 0.183271 0.503830 Cr\n0.534338 0.030508 0.213779 Cr\n0.433271 0.719492 0.003830 Cr\n0.816729 0.320560 0.786221 Cr\n0.679440 0.465662 0.496170 Cr\n0.570560 0.566729 0.286221 Cr\n0.179440 0.683271 0.213779 Cr\n0.070560 0.784338 0.003830 Cr\n0.933271 0.929440 0.713779 Cr\n0.316729 0.530508 0.496170 Cr\n0.215662 0.219492 0.286221 Cr\n0.780508 0.066729 0.996170 Cr\n0.469492 0.965662 0.786221 Cr\n0.715662 0.429440 0.996170 Cr\n0.866275 0.004104 0.260338 O\n0.644130 0.951543 0.167013 O\n0.937327 0.875000 0.562327 O\n0.144130 0.977117 0.692587 O\n0.366275 0.105938 0.862172 O\n0.125000 0.187327 0.562327 O\n0.048457 0.215470 0.692587 O\n0.201543 0.394130 0.667013 O\n0.394062 0.133725 0.137828 O\n0.855938 0.493766 0.239662 O\n0.837210 0.337210 0.500000 O\n0.587210 0.587210 0.000000 O\n0.412790 0.412790 0.000000 O\n0.662790 0.162790 0.500000 O\n0.254104 0.616275 0.760338 O\n0.995896 0.256234 0.862172 O\n0.727117 0.534530 0.332987 O\n0.522883 0.355870 0.307413 O\n0.625000 0.562673 0.437673 O\n0.243766 0.504104 0.137828 O\n0.006234 0.644062 0.760338 O\n0.284530 0.451543 0.307413 O\n0.965470 0.772883 0.667013 O\n0.312673 0.375000 0.437673 O\n0.437327 0.875000 0.062327 O\n0.784530 0.477117 0.832987 O\n0.465470 0.798457 0.192587 O\n0.743766 0.605938 0.739662 O\n0.506234 0.745896 0.362172 O\n0.125000 0.687327 0.062327 O\n0.227117 0.894130 0.192587 O\n0.022883 0.715470 0.167013 O\n0.754104 0.993766 0.637828 O\n0.495896 0.633725 0.739662 O\n0.087210 0.087210 0.000000 O\n0.912790 0.912790 0.000000 O\n0.162790 0.662790 0.500000 O\n0.337210 0.837210 0.500000 O\n0.894062 0.756234 0.260338 O\n0.355938 0.116275 0.362172 O\n0.548457 0.855870 0.832987 O\n0.701543 0.034530 0.807413 O\n0.625000 0.062673 0.937673 O\n0.383725 0.144062 0.637828 O\n0.605870 0.272883 0.807413 O\n0.812673 0.375000 0.937673 O\n0.105870 0.298457 0.332987 O\n0.883725 0.245896 0.239662 O\n",
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{
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"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-2.867509 2.877165 4.127210\n2.867509 -2.877165 4.127210\n2.867509 2.877165 -4.127210\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.771481 0.749835 0.021646 O\n0.766167 0.247972 0.981805 O\n0.233833 0.215638 0.481805 O\n0.771811 0.250165 0.521646 O\n0.228189 0.749835 0.478354 O\n0.766167 0.784362 0.518195 O\n0.233833 0.752028 0.018195 O\n0.228519 0.250165 0.978354 O\n",
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{
"id": "mp-759259",
"created_at": "2022-09-04T14:47:01.887870Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.692881 0.000000 0.000000\n0.000000 5.612523 0.000000\n0.000000 0.952509 10.273301\nFe O F\n8 10 6\ndirect\n0.727382 0.246020 0.736039 Fe\n0.798915 0.760327 0.256278 Fe\n0.772165 0.492092 0.013051 Fe\n0.743137 0.999913 0.496083 Fe\n0.272618 0.246020 0.236039 Fe\n0.227835 0.492092 0.513051 Fe\n0.201085 0.760327 0.756278 Fe\n0.256863 0.999913 0.996083 Fe\n0.045983 0.476872 0.680305 O\n0.050325 0.736490 0.932724 O\n0.068197 0.982488 0.161068 O\n0.954017 0.476872 0.180305 O\n0.949675 0.736490 0.432724 O\n0.931803 0.982488 0.661068 O\n0.544026 0.262078 0.564386 O\n0.567464 0.024178 0.330738 O\n0.432536 0.024178 0.830738 O\n0.455974 0.262078 0.064386 O\n0.062352 0.231061 0.417417 F\n0.937648 0.231061 0.917417 F\n0.555508 0.761621 0.083815 F\n0.553978 0.526860 0.828098 F\n0.446022 0.526860 0.328098 F\n0.444492 0.761621 0.583815 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.423058643092658,
"density_atomic": 0.088695901752942,
"volume": 270.5874738931095,
"volume_molar": 6.789649398654712,
"formula_full": "Fe8 O10 F6",
"formula_reduced": "Fe4O5F3",
"formula_anonymous": "A3B4C5",
"energy": -173.46736794,
"energy_per_atom": -7.2278069975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.77736794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.516000Z",
"spacegroup": 7
}
]
}