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{
"id": "mp-1034162",
"created_at": "2022-09-04T14:47:15.853317Z",
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{
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{
"id": "mp-1218764",
"created_at": "2022-09-04T14:47:15.865506Z",
"structure_string": "Sr2 Tb1 Cu2 Ir1 O8\n1.0\n2.725167 -2.742195 0.000000\n2.725167 2.742195 0.000000\n0.000000 0.000000 11.851746\nSr Tb Cu Ir O\n2 1 2 1 8\ndirect\n0.502216 0.502216 0.194024 Sr\n0.502216 0.502216 0.805976 Sr\n0.499145 0.499145 0.500000 Tb\n0.999083 0.999083 0.359206 Cu\n0.999083 0.999083 0.640794 Cu\n0.981265 0.981265 0.000000 Ir\n0.993263 0.993263 0.171057 O\n0.993263 0.993263 0.828943 O\n0.498896 0.998953 0.376723 O\n0.998953 0.498896 0.376723 O\n0.498896 0.998953 0.623277 O\n0.998953 0.498896 0.623277 O\n0.934765 0.477003 0.000000 O\n0.477003 0.934765 0.000000 O\n",
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"elements": [
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"formula_full": "Sr2 Tb1 Cu2 Ir1 O8",
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{
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},
{
"id": "mp-1097224",
"created_at": "2022-09-04T14:47:15.872699Z",
"structure_string": "Cd2 In1 Bi1\n1.0\n-5.902989 6.078707 8.572806\n5.902989 -6.078707 8.572806\n5.902989 6.078707 -8.572806\nCd In Bi\n2 1 1\ndirect\n0.000000 0.253310 0.253310 Cd\n0.000000 0.746690 0.746690 Cd\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
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"volume": 1230.456235868236,
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{
"id": "mp-1111578",
"created_at": "2022-09-04T14:47:15.899129Z",
"structure_string": "K2 Tl1 In1 Br6\n1.0\n0.000000 5.840846 5.840846\n5.840846 0.000000 5.840846\n5.840846 5.840846 0.000000\nK Tl In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.731993 0.268007 0.268007 Br\n0.268007 0.268007 0.731993 Br\n0.268007 0.731993 0.731993 Br\n0.268007 0.731993 0.268007 Br\n0.731993 0.268007 0.731993 Br\n0.731993 0.731993 0.268007 Br\n",
"nsites": 10,
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"Br"
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"volume": 398.52655310549966,
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"formula_full": "K2 Tl1 In1 Br6",
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{
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"structure_string": "Ta2 N2\n1.0\n1.460885 -2.530327 0.000000\n1.460885 2.530327 0.000000\n0.000000 0.000000 5.916515\nTa N\n2 2\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"volume": 43.74099370942382,
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{
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"created_at": "2022-09-04T14:47:15.898162Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.306175 0.000000 0.000000\n0.321101 6.065138 0.000000\n2.286127 1.239482 11.535769\nLi Mn B O\n3 6 6 18\ndirect\n0.856362 0.129419 0.467029 Li\n0.192892 0.459866 0.799805 Li\n0.806314 0.534413 0.197959 Li\n0.015457 0.033557 0.786797 Mn\n0.648418 0.628458 0.880313 Mn\n0.313815 0.293494 0.546845 Mn\n0.686746 0.701686 0.453627 Mn\n0.357153 0.368465 0.116057 Mn\n0.983656 0.959861 0.211090 Mn\n0.742394 0.411762 0.664916 B\n0.076203 0.728800 0.995643 B\n0.411406 0.084961 0.330919 B\n0.586870 0.929395 0.670949 B\n0.925230 0.268983 0.002356 B\n0.257014 0.579369 0.335241 B\n0.682291 0.356165 0.986931 O\n0.103461 0.204502 0.914233 O\n0.992131 0.356646 0.681091 O\n0.554081 0.483531 0.750355 O\n0.679898 0.381550 0.556696 O\n0.013067 0.714460 0.885735 O\n0.659986 0.022849 0.347838 O\n0.640075 0.910975 0.784324 O\n0.221162 0.144825 0.420843 O\n0.767590 0.876259 0.579873 O\n0.343275 0.076776 0.222727 O\n0.346904 0.026448 0.656560 O\n0.979030 0.271789 0.115265 O\n0.312614 0.578536 0.447503 O\n0.446858 0.519401 0.247942 O\n0.010683 0.652139 0.315851 O\n0.897042 0.792710 0.085240 O\n0.322657 0.653203 0.008187 O\n",
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{
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"structure_string": "Li1 La1 Mg6 O8\n1.0\n8.944418 0.000000 0.000000\n0.000000 4.461219 0.000000\n0.000000 0.000000 4.461219\nLi La Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267066 0.000000 0.500000 Mg\n0.732934 0.000000 0.500000 Mg\n0.267066 0.500000 0.000000 Mg\n0.732934 0.500000 0.000000 Mg\n0.265466 0.000000 0.000000 O\n0.734534 0.000000 0.000000 O\n0.272599 0.500000 0.500000 O\n0.727401 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Li1 La1 Mg6 O8",
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{
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"structure_string": "Ce3 Mg2 Rh4\n1.0\n3.901070 -6.070914 0.000000\n3.901070 6.070914 0.000000\n0.000000 0.000000 3.913316\nCe Mg Rh\n3 2 4\ndirect\n0.423206 0.423206 0.000000 Ce\n0.614505 0.963706 0.000000 Ce\n0.963706 0.614505 0.000000 Ce\n0.257210 0.999441 0.500000 Mg\n0.999441 0.257210 0.500000 Mg\n0.307966 0.644081 0.500000 Rh\n0.644081 0.307966 0.500000 Rh\n0.029467 0.029467 0.000000 Rh\n0.760319 0.760319 0.500000 Rh\n",
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{
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"structure_string": "Cr6 I18\n1.0\n3.503757 -6.068686 0.000000\n3.503757 6.068686 0.000000\n0.000000 0.000000 21.394233\nCr I\n6 18\ndirect\n0.554402 0.777201 0.000000 Cr\n0.222799 0.777201 0.333333 Cr\n0.222799 0.445598 0.666667 Cr\n0.888572 0.444286 0.000000 Cr\n0.555714 0.444286 0.333333 Cr\n0.555714 0.111428 0.666667 Cr\n0.221801 0.469635 0.926641 I\n0.530365 0.752166 0.259974 I\n0.221801 0.752166 0.073359 I\n0.247834 0.778199 0.593307 I\n0.530365 0.778199 0.740026 I\n0.247834 0.469635 0.406693 I\n0.580779 0.110849 0.926706 I\n0.889151 0.469930 0.260039 I\n0.580779 0.469930 0.073294 I\n0.530070 0.419221 0.593373 I\n0.889151 0.419221 0.739961 I\n0.530070 0.110849 0.406627 I\n0.862928 0.110998 0.073564 I\n0.889002 0.751929 0.406897 I\n0.862928 0.751929 0.926436 I\n0.248071 0.137072 0.740231 I\n0.889002 0.137072 0.593103 I\n0.248071 0.110998 0.259769 I\n",
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{
"id": "mp-1246743",
"created_at": "2022-09-04T14:47:16.018581Z",
"structure_string": "Mg2 V3 W1 S8\n1.0\n6.255898 -0.065333 3.479101\n2.021852 5.912273 3.482480\n-0.119799 -0.080726 7.166175\nMg V W S\n2 3 1 8\ndirect\n0.874615 0.874250 0.875094 Mg\n0.125387 0.125756 0.124907 Mg\n0.500013 0.499995 0.999989 V\n0.999997 0.499987 0.500026 V\n0.499987 0.999996 0.500007 V\n0.500001 0.500019 0.499980 W\n0.736992 0.736795 0.737055 S\n0.259795 0.259545 0.720387 S\n0.258873 0.720406 0.259737 S\n0.720459 0.258842 0.259939 S\n0.741118 0.279590 0.740250 S\n0.279539 0.741149 0.740062 S\n0.263004 0.263210 0.262954 S\n0.740223 0.740456 0.279614 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"W",
"S"
],
"chemical_system": "Mg-S-V-W",
"density": 3.9517951844628043,
"density_atomic": 0.051913149161061815,
"volume": 269.6811930357886,
"volume_molar": 11.600415034187506,
"formula_full": "Mg2 V3 W1 S8",
"formula_reduced": "Mg2V3WS8",
"formula_anonymous": "AB2C3D8",
"energy": -92.53358857,
"energy_per_atom": -6.609542040714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.50958857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8728154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.190000Z",
"spacegroup": 166
}
]
}