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{
"id": "mp-1079678",
"created_at": "2022-09-04T14:44:23.071424Z",
"structure_string": "Cs2 Pu1 Cl4 O2\n1.0\n-0.252061 0.000000 6.220186\n-6.352139 -3.786848 0.000000\n6.352139 -3.786848 0.000000\nCs Pu Cl O\n2 1 4 2\ndirect\n0.275657 0.657677 0.342323 Cs\n0.724343 0.342323 0.657677 Cs\n0.000000 0.000000 0.000000 Pu\n0.784781 0.855497 0.641807 Cl\n0.784781 0.358193 0.144503 Cl\n0.215219 0.144503 0.358193 Cl\n0.215219 0.641807 0.855497 Cl\n0.808165 0.900290 0.099710 O\n0.191835 0.099710 0.900290 O\n",
"nsites": 9,
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],
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{
"id": "mp-30789",
"created_at": "2022-09-04T14:44:24.332936Z",
"structure_string": "U2 Mo1\n1.0\n-1.715163 1.715163 4.854517\n1.715163 -1.715163 4.854517\n1.715163 1.715163 -4.854517\nU Mo\n2 1\ndirect\n0.320719 0.320719 0.000000 U\n0.679281 0.679281 0.000000 U\n0.000000 0.000000 0.000000 Mo\n",
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],
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"volume": 57.123764016856775,
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"formula_full": "U2 Mo1",
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"energy": -33.22218925,
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"updated_at": "2021-11-28T01:36:40.708000Z",
"spacegroup": 139
},
{
"id": "mp-1221664",
"created_at": "2022-09-04T14:44:27.812015Z",
"structure_string": "Mn1 Cd2 Te3\n1.0\n2.316190 -4.011759 0.000000\n2.316190 4.011759 0.000000\n0.000000 0.000000 11.249267\nMn Cd Te\n1 2 3\ndirect\n0.333333 0.666667 0.663808 Mn\n0.000000 0.000000 0.996884 Cd\n0.666667 0.333333 0.338319 Cd\n0.000000 0.000000 0.250353 Te\n0.666667 0.333333 0.594004 Te\n0.333333 0.666667 0.906632 Te\n",
"nsites": 6,
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"elements": [
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"Cd",
"Te"
],
"chemical_system": "Cd-Mn-Te",
"density": 5.2627301493962015,
"density_atomic": 0.02870040412942089,
"volume": 209.05628969347433,
"volume_molar": 20.98277338829066,
"formula_full": "Mn1 Cd2 Te3",
"formula_reduced": "MnCd2Te3",
"formula_anonymous": "AB2C3",
"energy": -23.68505526,
"energy_per_atom": -3.9475092099999998,
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"band_gap": 0.3944000000000001,
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"updated_at": "2021-11-28T01:36:37.084000Z",
"spacegroup": 156
},
{
"id": "mp-1246746",
"created_at": "2022-09-04T14:44:22.451577Z",
"structure_string": "Fe2 Si14 N20\n1.0\n6.693536 0.000000 0.077716\n0.000000 6.898979 0.000000\n-2.477776 0.000000 9.394851\nFe Si N\n2 14 20\ndirect\n0.998846 0.919449 0.704228 Fe\n0.998846 0.080551 0.204228 Fe\n0.542997 0.981547 0.822666 Si\n0.542997 0.018453 0.322666 Si\n0.348910 0.021973 0.020230 Si\n0.348910 0.978027 0.520230 Si\n0.109272 0.400981 0.074218 Si\n0.109272 0.599019 0.574218 Si\n0.659066 0.363001 0.988965 Si\n0.659066 0.636999 0.488965 Si\n0.846168 0.616703 0.806622 Si\n0.846168 0.383297 0.306622 Si\n0.296846 0.620624 0.881107 Si\n0.296846 0.379376 0.381107 Si\n0.484740 0.366486 0.684646 Si\n0.484740 0.633514 0.184646 Si\n0.753401 0.849070 0.807524 N\n0.753401 0.150930 0.307524 N\n0.552269 0.137293 0.967504 N\n0.552269 0.862707 0.467504 N\n0.312811 0.871705 0.864631 N\n0.312811 0.128295 0.364631 N\n0.150149 0.157321 0.049913 N\n0.150149 0.842679 0.549913 N\n0.289030 0.506299 0.722040 N\n0.289030 0.493701 0.222040 N\n0.446099 0.119847 0.670037 N\n0.446099 0.880153 0.170037 N\n0.879338 0.384393 0.128878 N\n0.879338 0.615607 0.628878 N\n0.075094 0.567722 0.934511 N\n0.075094 0.432278 0.434511 N\n0.699881 0.414564 0.821934 N\n0.699881 0.585436 0.321934 N\n0.497383 0.543660 0.019646 N\n0.497383 0.456340 0.519646 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"Si",
"N"
],
"chemical_system": "Fe-N-Si",
"density": 2.9955198684829267,
"density_atomic": 0.08272643953857758,
"volume": 435.1692179767053,
"volume_molar": 7.279584125207893,
"formula_full": "Fe2 Si14 N20",
"formula_reduced": "FeSi7N10",
"formula_anonymous": "AB7C10",
"energy": -296.27758051,
"energy_per_atom": -8.229932791944444,
"energy_above_hull": null,
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"energy_uncorrected": -289.05758051,
"band_gap": 0.8570000000000002,
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"updated_at": "2021-11-28T01:36:29.761000Z",
"spacegroup": 7
},
{
"id": "mp-752555",
"created_at": "2022-09-04T14:44:22.512856Z",
"structure_string": "Sr4 La8 O16\n1.0\n3.648051 0.000000 0.000000\n0.000000 10.598364 0.000000\n0.000000 0.000000 12.550771\nSr La O\n4 8 16\ndirect\n0.750000 0.247017 0.646470 Sr\n0.250000 0.252983 0.146470 Sr\n0.750000 0.747017 0.853530 Sr\n0.250000 0.752983 0.353530 Sr\n0.750000 0.080136 0.886337 La\n0.750000 0.078006 0.385884 La\n0.250000 0.421994 0.885884 La\n0.250000 0.419864 0.386337 La\n0.750000 0.580136 0.613663 La\n0.750000 0.578006 0.114116 La\n0.250000 0.921994 0.614116 La\n0.250000 0.919864 0.113663 La\n0.250000 0.016772 0.283569 O\n0.750000 0.075236 0.078869 O\n0.250000 0.131829 0.523249 O\n0.250000 0.210974 0.809940 O\n0.750000 0.289026 0.309940 O\n0.750000 0.368171 0.023249 O\n0.250000 0.424764 0.578869 O\n0.750000 0.483228 0.783569 O\n0.250000 0.516772 0.216431 O\n0.750000 0.575236 0.421131 O\n0.250000 0.631829 0.976751 O\n0.250000 0.710974 0.690060 O\n0.750000 0.789026 0.190060 O\n0.750000 0.868171 0.476751 O\n0.250000 0.924764 0.921131 O\n0.750000 0.983228 0.716431 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"La",
"O"
],
"chemical_system": "La-O-Sr",
"density": 5.878003702239516,
"density_atomic": 0.05770160498984124,
"volume": 485.25513293658975,
"volume_molar": 10.436695410916627,
"formula_full": "Sr4 La8 O16",
"formula_reduced": "SrLa2O4",
"formula_anonymous": "AB2C4",
"energy": -225.94266728,
"energy_per_atom": -8.069380974285714,
"energy_above_hull": null,
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"energy_uncorrected": -214.95066728,
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"updated_at": "2021-11-28T01:36:33.399000Z",
"spacegroup": 62
},
{
"id": "mp-19971",
"created_at": "2022-09-04T14:44:22.513374Z",
"structure_string": "Zn1 Co2 Ge1\n1.0\n0.000000 2.871630 2.871630\n2.871630 0.000000 2.871630\n2.871630 2.871630 0.000000\nZn Co Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ge-Zn",
"density": 8.972842824206822,
"density_atomic": 0.08445873071315173,
"volume": 47.3604086424795,
"volume_molar": 7.130276182403302,
"formula_full": "Zn1 Co2 Ge1",
"formula_reduced": "ZnCo2Ge",
"formula_anonymous": "ABC2",
"energy": -20.67093945,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.467000Z",
"spacegroup": 225
},
{
"id": "mp-1245723",
"created_at": "2022-09-04T14:44:22.524107Z",
"structure_string": "Cr2 Pb6 N6\n1.0\n8.132420 -0.002122 0.000000\n-4.068058 7.043985 0.000000\n0.000000 0.000000 5.322559\nCr Pb N\n2 6 6\ndirect\n0.666897 0.333659 0.750000 Cr\n0.333103 0.666341 0.250000 Cr\n0.892332 0.597275 0.250000 Pb\n0.704938 0.107755 0.250000 Pb\n0.402850 0.295014 0.250000 Pb\n0.107668 0.402725 0.750000 Pb\n0.295062 0.892245 0.750000 Pb\n0.597150 0.704986 0.750000 Pb\n0.895964 0.524655 0.750000 N\n0.628770 0.104332 0.750000 N\n0.475576 0.371441 0.750000 N\n0.104036 0.475345 0.250000 N\n0.371230 0.895668 0.250000 N\n0.524424 0.628559 0.250000 N\n",
"nsites": 14,
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"elements": [
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"Pb",
"N"
],
"chemical_system": "Cr-N-Pb",
"density": 7.795895345945496,
"density_atomic": 0.04592347881142969,
"volume": 304.85495355189863,
"volume_molar": 13.113424583377112,
"formula_full": "Cr2 Pb6 N6",
"formula_reduced": "Cr(PbN)3",
"formula_anonymous": "AB3C3",
"energy": -89.21045723,
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"updated_at": "2021-11-28T01:36:37.487000Z",
"spacegroup": 176
},
{
"id": "mp-1200390",
"created_at": "2022-09-04T14:44:22.539199Z",
"structure_string": "Zn6 Si28 H180 C60 O8\n1.0\n13.511820 0.013510 5.228581\n5.763391 13.277235 2.099984\n-0.035323 -0.019630 19.358640\nZn Si H C O\n6 28 180 60 8\ndirect\n0.260926 0.002858 0.756764 Zn\n0.739074 0.997142 0.243236 Zn\n0.345610 0.783946 0.745481 Zn\n0.654390 0.216054 0.254519 Zn\n0.434540 0.567202 0.726213 Zn\n0.565460 0.432798 0.273787 Zn\n0.984218 0.077261 0.711682 Si\n0.015782 0.922739 0.288318 Si\n0.117691 0.909220 0.704211 Si\n0.882309 0.090780 0.295789 Si\n0.039746 0.805385 0.789707 Si\n0.960254 0.194615 0.210293 Si\n0.171322 0.678678 0.838017 Si\n0.828678 0.321322 0.161984 Si\n0.153803 0.522192 0.842012 Si\n0.846197 0.477808 0.157988 Si\n0.179674 0.851580 0.580067 Si\n0.820326 0.148420 0.419933 Si\n0.134300 0.726808 0.961471 Si\n0.865700 0.273192 0.038529 Si\n0.486755 0.023059 0.832308 Si\n0.513245 0.976941 0.167692 Si\n0.489996 0.872300 0.794206 Si\n0.510004 0.127700 0.205794 Si\n0.607347 0.827601 0.670367 Si\n0.392653 0.172399 0.329633 Si\n0.611161 0.674596 0.636457 Si\n0.388839 0.325404 0.363543 Si\n0.642576 0.670343 0.505868 Si\n0.357424 0.329657 0.494132 Si\n0.535435 0.749415 0.884718 Si\n0.464565 0.250585 0.115282 Si\n0.762525 0.525955 0.650556 Si\n0.237475 0.474045 0.349444 Si\n0.129959 0.186761 0.760779 H\n0.870041 0.813239 0.239221 H\n0.225927 0.172754 0.803280 H\n0.774073 0.827246 0.196720 H\n0.263826 0.170617 0.704749 H\n0.736174 0.829383 0.295251 H\n0.439121 0.391465 0.722005 H\n0.560879 0.608535 0.277995 H\n0.552193 0.405313 0.651349 H\n0.447807 0.594687 0.348651 H\n0.550199 0.385183 0.744925 H\n0.449801 0.614817 0.255075 H\n0.122387 0.147947 0.637427 H\n0.877613 0.852053 0.362573 H\n0.039988 0.151085 0.586774 H\n0.960012 0.848915 0.413226 H\n0.988777 0.241375 0.658197 H\n0.011223 0.758625 0.341803 H\n0.886340 0.095072 0.847932 H\n0.113660 0.904928 0.152068 H\n0.992360 0.137775 0.823800 H\n0.007640 0.862225 0.176200 H\n0.870685 0.214636 0.805315 H\n0.129315 0.785364 0.194685 H\n0.803920 0.156753 0.697320 H\n0.196080 0.843247 0.302680 H\n0.887455 0.052718 0.635048 H\n0.112545 0.947282 0.364952 H\n0.826493 0.032106 0.730304 H\n0.173507 0.967894 0.269696 H\n0.932332 0.810071 0.712406 H\n0.067668 0.189929 0.287594 H\n0.047201 0.693415 0.697746 H\n0.952799 0.306585 0.302254 H\n0.932747 0.713783 0.779662 H\n0.067253 0.286217 0.220338 H\n0.878054 0.834518 0.903331 H\n0.121946 0.165482 0.096669 H\n0.938399 0.918236 0.903937 H\n0.061601 0.081764 0.096063 H\n0.858126 0.942889 0.846711 H\n0.141874 0.057111 0.153289 H\n0.195182 0.393728 0.752380 H\n0.804818 0.606272 0.247620 H\n0.130218 0.516982 0.721119 H\n0.869783 0.483018 0.278881 H\n0.269937 0.469104 0.710026 H\n0.730063 0.530896 0.289974 H\n0.976016 0.576703 0.947615 H\n0.023984 0.423297 0.052385 H\n0.955365 0.588198 0.861081 H\n0.044635 0.411802 0.138919 H\n0.002824 0.467578 0.900696 H\n0.997176 0.532422 0.099304 H\n0.324724 0.405219 0.867129 H\n0.675276 0.594781 0.132871 H\n0.212072 0.439216 0.950704 H\n0.787928 0.560784 0.049296 H\n0.229576 0.349672 0.888699 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