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{
"id": "mp-21112",
"created_at": "2022-09-04T14:41:25.856878Z",
"structure_string": "In4 Fe2 S8\n1.0\n0.000000 5.338466 5.338466\n5.338466 0.000000 5.338466\n5.338466 5.338466 0.000000\nIn Fe S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.873772 0.873772 0.873772 S\n0.871316 0.376228 0.376228 S\n0.376228 0.376228 0.871316 S\n0.376228 0.871316 0.376228 S\n0.873772 0.873772 0.378684 S\n0.873772 0.378684 0.873772 S\n0.376228 0.376228 0.376228 S\n0.378684 0.873772 0.873772 S\n",
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{
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"structure_string": "Zn4 Sb8 O16\n1.0\n3.121872 0.000000 0.000000\n0.000000 9.631035 0.000000\n0.000000 0.000000 14.292258\nZn Sb O\n4 8 16\ndirect\n0.250000 0.744924 0.372064 Zn\n0.750000 0.255076 0.627936 Zn\n0.250000 0.244924 0.127936 Zn\n0.750000 0.755076 0.872064 Zn\n0.750000 0.925474 0.121857 Sb\n0.250000 0.574526 0.621857 Sb\n0.750000 0.425474 0.378143 Sb\n0.250000 0.074526 0.878143 Sb\n0.250000 0.066256 0.353630 Sb\n0.750000 0.933744 0.646370 Sb\n0.250000 0.566256 0.146370 Sb\n0.750000 0.433744 0.853630 Sb\n0.750000 0.396702 0.131140 O\n0.250000 0.603298 0.868860 O\n0.750000 0.896702 0.368860 O\n0.250000 0.103298 0.631140 O\n0.750000 0.538995 0.711110 O\n0.250000 0.461005 0.288890 O\n0.750000 0.038995 0.788890 O\n0.250000 0.961005 0.211110 O\n0.750000 0.123036 0.078707 O\n0.250000 0.876964 0.921293 O\n0.750000 0.623036 0.421293 O\n0.250000 0.376964 0.578707 O\n0.250000 0.326799 0.783920 O\n0.750000 0.673201 0.216080 O\n0.750000 0.173201 0.283920 O\n0.250000 0.826799 0.716080 O\n",
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"formula_full": "Zn4 Sb8 O16",
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{
"id": "mp-766324",
"created_at": "2022-09-04T14:41:25.942738Z",
"structure_string": "Ba4 Ca4 I16\n1.0\n7.983160 0.000000 0.000000\n0.000000 11.191313 0.000000\n0.000000 0.000000 11.709981\nBa Ca I\n4 4 16\ndirect\n0.464897 0.170832 0.250000 Ba\n0.464897 0.329168 0.750000 Ba\n0.535103 0.829168 0.750000 Ba\n0.535103 0.670832 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.190261 0.250000 0.000000 I\n0.190261 0.250000 0.500000 I\n0.141058 0.537065 0.250000 I\n0.141058 0.962935 0.750000 I\n0.337495 0.595377 0.586248 I\n0.337495 0.904623 0.086248 I\n0.337495 0.595377 0.913752 I\n0.337495 0.904623 0.413752 I\n0.662505 0.095377 0.586248 I\n0.662505 0.404623 0.086248 I\n0.662505 0.404623 0.413752 I\n0.662505 0.095377 0.913752 I\n0.858942 0.462935 0.750000 I\n0.858942 0.037065 0.250000 I\n0.809739 0.750000 0.000000 I\n0.809739 0.750000 0.500000 I\n",
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"density": 4.349127100387848,
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"formula_full": "Ba4 Ca4 I16",
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{
"id": "mp-850956",
"created_at": "2022-09-04T14:41:25.959016Z",
"structure_string": "Li2 Mn3 Cr3 O12\n1.0\n8.803145 0.000000 0.000000\n0.000000 5.117054 0.000000\n0.000000 1.720443 4.968729\nLi Mn Cr O\n2 3 3 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.331777 0.000000 0.500000 Mn\n0.668223 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.828891 0.500000 0.500000 Cr\n0.171109 0.500000 0.500000 Cr\n0.500000 0.780947 0.702570 O\n0.836857 0.768907 0.702524 O\n0.163143 0.768907 0.702524 O\n0.335156 0.253071 0.702935 O\n0.664844 0.253071 0.702935 O\n0.000000 0.271247 0.692601 O\n0.335156 0.746929 0.297065 O\n0.664844 0.746929 0.297065 O\n0.000000 0.728753 0.307399 O\n0.500000 0.219053 0.297430 O\n0.836857 0.231093 0.297476 O\n0.163143 0.231093 0.297476 O\n",
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"elements": [
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"volume": 223.82220294415154,
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"formula_full": "Li2 Mn3 Cr3 O12",
"formula_reduced": "Li2Mn3Cr3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -160.87755901000003,
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"spacegroup": 10
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{
"id": "mp-1216973",
"created_at": "2022-09-04T14:41:25.969447Z",
"structure_string": "Tm14 Mg6 Ge16\n1.0\n7.088886 0.000000 0.000000\n0.000000 7.702611 0.000000\n0.000000 0.000882 14.327003\nTm Mg Ge\n14 6 16\ndirect\n0.507294 0.933623 0.844437 Tm\n0.007294 0.066377 0.155563 Tm\n0.491013 0.567461 0.344147 Tm\n0.991013 0.432539 0.655853 Tm\n0.492537 0.566677 0.656390 Tm\n0.992537 0.433323 0.343610 Tm\n0.508056 0.933511 0.155144 Tm\n0.008056 0.066489 0.844856 Tm\n0.330487 0.073463 0.375951 Tm\n0.830487 0.926537 0.624049 Tm\n0.331804 0.074353 0.623811 Tm\n0.831804 0.925647 0.376189 Tm\n0.668718 0.428665 0.122038 Tm\n0.168718 0.571335 0.877962 Tm\n0.839862 0.763909 0.000299 Mg\n0.339862 0.236091 0.999701 Mg\n0.161680 0.734965 0.499884 Mg\n0.661680 0.265035 0.500116 Mg\n0.669759 0.426508 0.875020 Mg\n0.169759 0.573492 0.124980 Mg\n0.711468 0.110444 0.000262 Ge\n0.211468 0.889556 0.999738 Ge\n0.289808 0.389524 0.500135 Ge\n0.789808 0.610476 0.499865 Ge\n0.671108 0.217281 0.714190 Ge\n0.171108 0.782719 0.285810 Ge\n0.327294 0.285889 0.212107 Ge\n0.827294 0.714111 0.787893 Ge\n0.329404 0.285073 0.786715 Ge\n0.829404 0.714927 0.213285 Ge\n0.672484 0.215689 0.286210 Ge\n0.172484 0.784311 0.713790 Ge\n0.472473 0.655532 0.000284 Ge\n0.972473 0.344468 0.999716 Ge\n0.524752 0.842728 0.500373 Ge\n0.024752 0.157272 0.499627 Ge\n",
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"formula_full": "Tm14 Mg6 Ge16",
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"energy": -171.90433866,
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{
"id": "mp-553919",
"created_at": "2022-09-04T14:41:25.861424Z",
"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n3.798269 -6.578795 0.000000\n3.798269 6.578795 0.000000\n0.000000 0.000000 6.019885\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.157162 0.842838 0.189034 Ag\n0.828398 0.171602 0.729923 Ag\n0.828398 0.656796 0.729923 Ag\n0.157162 0.314323 0.189034 Ag\n0.685677 0.842838 0.189034 Ag\n0.343204 0.171602 0.729923 Ag\n0.666667 0.333333 0.238392 Mo\n0.333333 0.666667 0.685252 Mo\n0.000000 0.000000 0.492365 Cl\n0.210143 0.789857 0.817641 O\n0.793745 0.206255 0.124078 O\n0.579714 0.789857 0.817641 O\n0.666667 0.333333 0.543366 O\n0.412510 0.206255 0.124078 O\n0.210143 0.420286 0.817641 O\n0.793745 0.587490 0.124078 O\n0.102493 0.551246 0.439716 F\n0.448754 0.551246 0.439716 F\n0.448754 0.897507 0.439716 F\n",
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{
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"structure_string": "Mg4 In8 Se16\n1.0\n13.804971 0.000000 0.000000\n0.000000 8.205341 0.000000\n0.000000 0.000000 6.737561\nMg In Se\n4 8 16\ndirect\n0.093167 0.250000 0.929605 Mg\n0.906833 0.750000 0.070395 Mg\n0.406833 0.750000 0.429605 Mg\n0.593167 0.250000 0.570395 Mg\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.229385 0.750000 0.999603 In\n0.770615 0.250000 0.000397 In\n0.270615 0.250000 0.499603 In\n0.729385 0.750000 0.500397 In\n0.166727 0.002498 0.743365 Se\n0.833273 0.997502 0.256635 Se\n0.333273 0.997502 0.243365 Se\n0.666727 0.002498 0.756635 Se\n0.666727 0.497502 0.756635 Se\n0.333273 0.502498 0.243365 Se\n0.833273 0.502498 0.256635 Se\n0.166727 0.497502 0.743365 Se\n0.074047 0.750000 0.248474 Se\n0.925953 0.250000 0.751526 Se\n0.425953 0.250000 0.748474 Se\n0.574047 0.750000 0.251526 Se\n0.093041 0.250000 0.309610 Se\n0.906959 0.750000 0.690390 Se\n0.406959 0.750000 0.809610 Se\n0.593041 0.250000 0.190390 Se\n",
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"formula_full": "Mg4 In8 Se16",
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{
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"structure_string": "Sc1 Sb1 Pb2 O6\n1.0\n-2.889715 2.903821 4.093647\n2.889715 -2.903821 4.093647\n2.889715 2.903821 -4.093647\nSc Sb Pb O\n1 1 2 6\ndirect\n0.989594 0.000000 0.989594 Sc\n0.495730 0.500000 0.995730 Sb\n0.232333 0.758935 0.473397 Pb\n0.714462 0.241065 0.473397 Pb\n0.261357 0.248436 0.509793 O\n0.261357 0.751564 0.012921 O\n0.749717 0.743857 0.005859 O\n0.741924 0.742898 0.484822 O\n0.741924 0.257102 0.999026 O\n0.262002 0.256143 0.005859 O\n",
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"formula_full": "Sc1 Sb1 Pb2 O6",
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{
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"created_at": "2022-09-04T14:41:25.867126Z",
"structure_string": "Sr2 Cl4 O4\n1.0\n2.997597 5.045412 0.000000\n-2.997597 5.045412 0.000000\n0.000000 1.442385 7.059508\nSr Cl O\n2 4 4\ndirect\n0.669151 0.330849 0.250000 Sr\n0.330849 0.669151 0.750000 Sr\n0.667858 0.980016 0.742881 Cl\n0.019984 0.332142 0.757119 Cl\n0.332142 0.019984 0.257119 Cl\n0.980016 0.667858 0.242881 Cl\n0.254654 0.552177 0.095449 O\n0.447823 0.745346 0.404551 O\n0.745346 0.447823 0.904551 O\n0.552177 0.254654 0.595449 O\n",
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{
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"structure_string": "Ce2 Ge6 Pt1\n1.0\n0.000000 4.146722 0.000000\n4.173408 0.000000 0.000000\n0.000000 -2.073361 -11.067019\nCe Ge Pt\n2 6 1\ndirect\n0.779210 0.500000 0.558421 Ce\n0.114231 0.500000 0.228462 Ce\n0.494170 0.500000 0.988339 Ge\n0.381255 0.500000 0.762511 Ge\n0.993898 0.000000 0.987796 Ge\n0.881092 0.000000 0.762184 Ge\n0.668965 0.000000 0.337929 Ge\n0.236081 0.000000 0.472161 Ge\n0.558099 0.000000 0.116197 Pt\n",
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{
"id": "mp-1221971",
"created_at": "2022-09-04T14:41:25.871781Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n3.900358 0.000000 0.000000\n0.000000 6.369291 0.000000\n0.000000 0.001118 6.758698\nMg Zn S\n1 3 4\ndirect\n0.000000 0.501070 0.332964 Mg\n0.500000 0.499768 0.833529 Zn\n0.500000 0.999094 0.164702 Zn\n0.000000 0.999313 0.668751 Zn\n0.000000 0.114118 0.333857 S\n0.500000 0.125915 0.832976 S\n0.500000 0.629797 0.157772 S\n0.000000 0.626925 0.675449 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"S"
],
"chemical_system": "Mg-S-Zn",
"density": 3.4495068279486407,
"density_atomic": 0.047646541612575206,
"volume": 167.903057163095,
"volume_molar": 12.639198053381056,
"formula_full": "Mg1 Zn3 S4",
"formula_reduced": "MgZn3S4",
"formula_anonymous": "AB3C4",
"energy": -31.55334813,
"energy_per_atom": -3.94416851625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.54134813,
"band_gap": 2.2668,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.159000Z",
"spacegroup": 6
},
{
"id": "mp-976806",
"created_at": "2022-09-04T14:41:25.888309Z",
"structure_string": "Ni2 Au6\n1.0\n2.834867 -4.910133 0.000000\n2.834867 4.910133 0.000000\n0.000000 0.000000 4.688897\nNi Au\n2 6\ndirect\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n0.830076 0.660153 0.750000 Au\n0.339847 0.169924 0.750000 Au\n0.830076 0.169924 0.750000 Au\n0.660153 0.830076 0.250000 Au\n0.169924 0.830076 0.250000 Au\n0.169924 0.339847 0.250000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"Au"
],
"chemical_system": "Au-Ni",
"density": 16.52699395075552,
"density_atomic": 0.06128629314135439,
"volume": 130.53489760831707,
"volume_molar": 9.82624409361841,
"formula_full": "Ni2 Au6",
"formula_reduced": "NiAu3",
"formula_anonymous": "AB3",
"energy": -30.4927711,
"energy_per_atom": -3.8115963875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.4927711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.467000Z",
"spacegroup": 194
}
]
}