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{
"id": "mp-675353",
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"structure_string": "Sm3 Bi14 Te24\n1.0\n8.268653 0.000000 0.000000\n-2.746372 7.954555 0.000000\n-2.621887 -3.704518 20.679840\nSm Bi Te\n3 14 24\ndirect\n0.163544 0.785349 0.960907 Sm\n0.466358 0.830609 0.800536 Sm\n0.531924 0.289022 0.077343 Sm\n0.471819 0.122258 0.619143 Bi\n0.493458 0.385067 0.865093 Bi\n0.831031 0.445185 0.288326 Bi\n0.860111 0.601739 0.742165 Bi\n0.826742 0.716013 0.541971 Bi\n0.045940 0.155700 0.698924 Bi\n0.965096 0.210623 0.915513 Bi\n0.108684 0.517695 0.128965 Bi\n0.188244 0.912555 0.417953 Bi\n0.201530 0.064183 0.222028 Bi\n0.375500 0.485765 0.375807 Bi\n0.294990 0.566066 0.573169 Bi\n0.697137 0.836352 0.043964 Bi\n0.649530 0.886310 0.259459 Bi\n0.186073 0.040121 0.834861 Te\n0.158047 0.533732 0.835455 Te\n0.538239 0.030129 0.952666 Te\n0.508596 0.383598 0.502000 Te\n0.439079 0.450600 0.717495 Te\n0.504706 0.866438 0.508979 Te\n0.711037 0.841167 0.673115 Te\n0.819740 0.679847 0.163994 Te\n0.783054 0.763827 0.880410 Te\n0.705461 0.201297 0.790164 Te\n0.038050 0.554707 0.453703 Te\n0.743561 0.736994 0.375206 Te\n0.835858 0.212201 0.161607 Te\n0.018801 0.158512 0.330608 Te\n0.876688 0.371738 0.623490 Te\n0.104627 0.100514 0.551608 Te\n0.213053 0.831460 0.674763 Te\n0.392597 0.893999 0.116438 Te\n0.098027 0.093324 0.038360 Te\n0.370768 0.514900 0.998132 Te\n0.211383 0.704385 0.291650 Te\n0.409658 0.416288 0.204091 Te\n0.510907 0.159212 0.330487 Te\n0.858684 0.483854 0.001118 Te\n",
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{
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},
{
"id": "mp-29510",
"created_at": "2022-09-04T14:41:56.605142Z",
"structure_string": "Hg4 Te2 O6\n1.0\n3.814998 0.000000 0.000000\n0.000000 6.042433 0.000000\n0.000000 0.000000 11.709466\nHg Te O\n4 2 6\ndirect\n0.053876 0.186224 0.943969 Hg\n0.053876 0.813776 0.056031 Hg\n0.053876 0.186224 0.556031 Hg\n0.053876 0.813776 0.443969 Hg\n0.441476 0.532608 0.750000 Te\n0.441476 0.467392 0.250000 Te\n0.549257 0.768599 0.250000 O\n0.549257 0.231401 0.750000 O\n0.104207 0.519956 0.626288 O\n0.104207 0.519956 0.873712 O\n0.104207 0.480044 0.126288 O\n0.104207 0.480044 0.373712 O\n",
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"formula_full": "Hg4 Te2 O6",
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{
"id": "mp-1199732",
"created_at": "2022-09-04T14:41:04.693568Z",
"structure_string": "Yb12 Ti8 Al86\n1.0\n5.581903 -9.668140 0.000000\n5.581903 9.668140 0.000000\n0.000000 0.000000 17.901421\nYb Ti Al\n12 8 86\ndirect\n0.530594 0.530594 0.905603 Yb\n0.469406 0.000000 0.905603 Yb\n0.000000 0.469406 0.905603 Yb\n0.469406 0.469406 0.094397 Yb\n0.530594 0.000000 0.094397 Yb\n0.000000 0.530594 0.094397 Yb\n0.469406 0.469406 0.405603 Yb\n0.530594 0.000000 0.405603 Yb\n0.000000 0.530594 0.405603 Yb\n0.530594 0.530594 0.594397 Yb\n0.469406 0.000000 0.594397 Yb\n0.000000 0.469406 0.594397 Yb\n0.729240 0.729240 0.750000 Ti\n0.270760 0.000000 0.750000 Ti\n0.000000 0.270760 0.750000 Ti\n0.270760 0.270760 0.250000 Ti\n0.729240 0.000000 0.250000 Ti\n0.000000 0.729240 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.765166 0.157713 0.835778 Al\n0.842287 0.607454 0.835778 Al\n0.392546 0.234834 0.835778 Al\n0.157713 0.765166 0.835778 Al\n0.607454 0.842287 0.835778 Al\n0.234834 0.392546 0.835778 Al\n0.234834 0.842287 0.164222 Al\n0.157713 0.392546 0.164222 Al\n0.607454 0.765166 0.164222 Al\n0.842287 0.234834 0.164222 Al\n0.392546 0.157713 0.164222 Al\n0.765166 0.607454 0.164222 Al\n0.234834 0.842287 0.335778 Al\n0.157713 0.392546 0.335778 Al\n0.607454 0.765166 0.335778 Al\n0.842287 0.234834 0.335778 Al\n0.392546 0.157713 0.335778 Al\n0.765166 0.607454 0.335778 Al\n0.765166 0.157713 0.664222 Al\n0.842287 0.607454 0.664222 Al\n0.392546 0.234834 0.664222 Al\n0.157713 0.765166 0.664222 Al\n0.607454 0.842287 0.664222 Al\n0.234834 0.392546 0.664222 Al\n0.845020 0.845020 0.884094 Al\n0.154980 0.000000 0.884094 Al\n0.000000 0.154980 0.884094 Al\n0.154980 0.154980 0.115906 Al\n0.845020 0.000000 0.115906 Al\n0.000000 0.845020 0.115906 Al\n0.154980 0.154980 0.384094 Al\n0.845020 0.000000 0.384094 Al\n0.000000 0.845020 0.384094 Al\n0.845020 0.845020 0.615906 Al\n0.154980 0.000000 0.615906 Al\n0.000000 0.154980 0.615906 Al\n0.748838 0.748838 0.469427 Al\n0.251162 0.000000 0.469427 Al\n0.000000 0.251162 0.469427 Al\n0.251162 0.251162 0.530573 Al\n0.748838 0.000000 0.530573 Al\n0.000000 0.748838 0.530573 Al\n0.251162 0.251162 0.969427 Al\n0.748838 0.000000 0.969427 Al\n0.000000 0.748838 0.969427 Al\n0.748838 0.748838 0.030573 Al\n0.251162 0.000000 0.030573 Al\n0.000000 0.251162 0.030573 Al\n0.850322 0.402115 0.750000 Al\n0.597885 0.448207 0.750000 Al\n0.551793 0.149678 0.750000 Al\n0.402115 0.850322 0.750000 Al\n0.448207 0.597885 0.750000 Al\n0.149678 0.551793 0.750000 Al\n0.149678 0.597885 0.250000 Al\n0.402115 0.551793 0.250000 Al\n0.448207 0.850322 0.250000 Al\n0.597885 0.149678 0.250000 Al\n0.551793 0.402115 0.250000 Al\n0.850322 0.448207 0.250000 Al\n0.752834 0.247166 0.000000 Al\n0.752834 0.505668 0.000000 Al\n0.494332 0.247166 0.000000 Al\n0.247166 0.752834 0.000000 Al\n0.505668 0.752834 0.000000 Al\n0.247166 0.494332 0.000000 Al\n0.247166 0.752834 0.500000 Al\n0.247166 0.494332 0.500000 Al\n0.505668 0.752834 0.500000 Al\n0.752834 0.247166 0.500000 Al\n0.494332 0.247166 0.500000 Al\n0.752834 0.505668 0.500000 Al\n0.666667 0.333333 0.874350 Al\n0.333333 0.666667 0.874350 Al\n0.333333 0.666667 0.125650 Al\n0.666667 0.333333 0.125650 Al\n0.333333 0.666667 0.374350 Al\n0.666667 0.333333 0.374350 Al\n0.666667 0.333333 0.625650 Al\n0.333333 0.666667 0.625650 Al\n0.147583 0.147583 0.750000 Al\n0.852417 0.000000 0.750000 Al\n0.000000 0.852417 0.750000 Al\n0.852417 0.852417 0.250000 Al\n0.147583 0.000000 0.250000 Al\n0.000000 0.147583 0.250000 Al\n",
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"formula_full": "Yb12 Ti8 Al86",
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{
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"created_at": "2022-09-04T14:41:07.264556Z",
"structure_string": "Bi2 Te2 Se1\n1.0\n10.829241 -2.173228 0.000000\n10.829241 2.173228 0.000000\n10.393114 0.000000 3.738790\nBi Te Se\n2 2 1\ndirect\n0.609047 0.609047 0.609047 Bi\n0.390953 0.390953 0.390952 Bi\n0.220850 0.220850 0.220850 Te\n0.779150 0.779150 0.779150 Te\n0.000000 0.000000 0.000000 Se\n",
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{
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{
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{
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{
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"structure_string": "Y12 Ge5 S28\n1.0\n9.897113 0.000000 0.000000\n4.947388 10.308797 0.000000\n4.948774 3.906659 9.543601\nY Ge S\n12 5 28\ndirect\n0.937205 0.933428 0.702446 Y\n0.413346 0.462328 0.191579 Y\n0.079874 0.697445 0.426750 Y\n0.586002 0.180735 0.948668 Y\n0.600358 0.745876 0.474689 Y\n0.129069 0.233978 0.002566 Y\n0.084253 0.036509 0.307291 Y\n0.569034 0.566008 0.801011 Y\n0.917576 0.316463 0.551470 Y\n0.418115 0.803713 0.074056 Y\n0.368873 0.266037 0.502037 Y\n0.901107 0.753710 0.023121 Y\n0.589175 0.080005 0.253843 Ge\n0.084210 0.579886 0.752704 Ge\n0.335075 0.997417 0.667823 Ge\n0.834072 0.499778 0.167960 Ge\n0.762039 0.237985 0.761732 Ge\n0.353410 0.241435 0.250267 S\n0.838625 0.734066 0.742650 S\n0.695513 0.208572 0.217311 S\n0.197971 0.698848 0.707390 S\n0.468800 0.043976 0.054635 S\n0.973104 0.545804 0.553238 S\n0.413448 0.005750 0.512207 S\n0.911503 0.505163 0.010779 S\n0.059935 0.039065 0.544886 S\n0.561822 0.537291 0.043381 S\n0.286508 0.197175 0.703415 S\n0.784770 0.697998 0.203325 S\n0.776593 0.889064 0.443133 S\n0.277360 0.389981 0.944322 S\n0.024412 0.302900 0.352966 S\n0.525992 0.812871 0.864091 S\n0.682329 0.228933 0.533412 S\n0.168061 0.737809 0.001757 S\n0.919473 0.914201 0.179041 S\n0.458924 0.392867 0.696740 S\n0.308140 0.950312 0.216219 S\n0.815721 0.423182 0.726215 S\n0.352461 0.742491 0.516690 S\n0.839491 0.245827 0.996765 S\n0.075242 0.081875 0.832939 S\n0.598650 0.565318 0.339916 S\n0.711843 0.045332 0.796898 S\n0.210017 0.531094 0.305166 S\n",
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],
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"formula_full": "Y12 Ge5 S28",
"formula_reduced": "Y12Ge5S28",
"formula_anonymous": "A5B12C28",
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"energy_uncorrected": -169.43295449,
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"updated_at": "2021-11-28T01:38:04.939000Z",
"spacegroup": 1
},
{
"id": "mp-1110697",
"created_at": "2022-09-04T14:47:17.296755Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n0.000000 5.708730 5.708730\n5.708730 0.000000 5.708730\n5.708730 5.708730 0.000000\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.755362 0.244638 0.244638 Br\n0.244638 0.244638 0.755362 Br\n0.244638 0.755362 0.755362 Br\n0.244638 0.755362 0.244638 Br\n0.755362 0.244638 0.755362 Br\n0.755362 0.755362 0.244638 Br\n",
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"nelements": 4,
"elements": [
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"Na",
"Y",
"Br"
],
"chemical_system": "Br-Na-Rb-Y",
"density": 3.4017390790913313,
"density_atomic": 0.026875187013491817,
"volume": 372.09043401185727,
"volume_molar": 22.407809690688957,
"formula_full": "Rb2 Na1 Y1 Br6",
"formula_reduced": "Rb2NaYBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.7816978,
"energy_per_atom": -4.0781697800000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -37.5776978,
"band_gap": 4.191800000000001,
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"is_magnetic": false,
"total_magnetization": 0.0007401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.097000Z",
"spacegroup": 225
},
{
"id": "mp-571584",
"created_at": "2022-09-04T14:46:36.130633Z",
"structure_string": "Li1 Mg1 Sb1 Pt1\n1.0\n0.000000 3.269342 3.269342\n3.269342 0.000000 3.269342\n3.269342 3.269342 0.000000\nLi Mg Sb Pt\n1 1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 4,
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"elements": [
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"Mg",
"Sb",
"Pt"
],
"chemical_system": "Li-Mg-Pt-Sb",
"density": 8.270458515912438,
"density_atomic": 0.057233319371170946,
"volume": 69.8893589249839,
"volume_molar": 10.522088926810383,
"formula_full": "Li1 Mg1 Sb1 Pt1",
"formula_reduced": "LiMgSbPt",
"formula_anonymous": "ABCD",
"energy": -16.31272568,
"energy_per_atom": -4.07818142,
"energy_above_hull": null,
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"energy_uncorrected": -16.12072568,
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"total_magnetization": 9.37e-05,
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"updated_at": "2021-11-28T01:37:35.219000Z",
"spacegroup": 216
}
]
}