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{
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{
"id": "mp-1185919",
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{
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{
"id": "mp-1227984",
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"structure_string": "Bi38 S54 I6\n1.0\n8.862744 -13.648865 0.000000\n8.862744 13.648865 0.000000\n-12.156877 0.000000 10.818969\nBi S I\n38 54 6\ndirect\n0.964250 0.015262 0.259146 Bi\n0.298362 0.357325 0.589611 Bi\n0.639836 0.693224 0.934010 Bi\n0.693224 0.934010 0.639836 Bi\n0.015262 0.259146 0.964250 Bi\n0.357325 0.589611 0.298362 Bi\n0.589611 0.298362 0.357325 Bi\n0.934010 0.639836 0.693224 Bi\n0.259146 0.964250 0.015262 Bi\n0.371176 0.318378 0.076930 Bi\n0.695122 0.644208 0.401629 Bi\n0.031615 0.972748 0.740794 Bi\n0.644208 0.401629 0.695122 Bi\n0.972748 0.740794 0.031615 Bi\n0.318378 0.076930 0.371176 Bi\n0.740794 0.031615 0.972748 Bi\n0.076930 0.371176 0.318378 Bi\n0.401629 0.695122 0.644208 Bi\n0.155791 0.155791 0.155791 Bi\n0.651506 0.651506 0.651506 Bi\n0.161919 0.041682 0.553856 Bi\n0.828076 0.707076 0.219680 Bi\n0.491588 0.371612 0.882033 Bi\n0.371612 0.882033 0.491588 Bi\n0.041682 0.553856 0.161919 Bi\n0.707076 0.219680 0.828076 Bi\n0.219680 0.828076 0.707076 Bi\n0.882033 0.491588 0.371612 Bi\n0.553856 0.161919 0.041682 Bi\n0.505755 0.626986 0.114462 Bi\n0.173764 0.293477 0.782483 Bi\n0.843088 0.963789 0.452912 Bi\n0.293477 0.782483 0.173764 Bi\n0.963789 0.452912 0.843088 Bi\n0.626986 0.114462 0.505755 Bi\n0.452912 0.843088 0.963789 Bi\n0.114462 0.505755 0.626986 Bi\n0.782483 0.173764 0.293477 Bi\n0.536809 0.516383 0.702410 S\n0.869700 0.851878 0.034373 S\n0.200230 0.181054 0.361969 S\n0.851878 0.034373 0.869700 S\n0.181054 0.361969 0.200230 S\n0.516383 0.702410 0.536809 S\n0.361969 0.200230 0.181054 S\n0.702410 0.536809 0.516383 S\n0.034373 0.869700 0.851878 S\n0.793933 0.813618 0.633987 S\n0.132854 0.153082 0.967600 S\n0.466849 0.484932 0.302680 S\n0.484932 0.302680 0.466849 S\n0.813618 0.633987 0.793933 S\n0.153082 0.967600 0.132854 S\n0.967600 0.132854 0.153082 S\n0.302680 0.466849 0.484932 S\n0.633987 0.793933 0.813618 S\n0.077996 0.146479 0.532900 S\n0.406139 0.475316 0.862532 S\n0.743272 0.810980 0.198080 S\n0.810980 0.198080 0.743272 S\n0.146479 0.532900 0.077996 S\n0.475316 0.862532 0.406139 S\n0.862532 0.406139 0.475316 S\n0.198080 0.743272 0.810980 S\n0.532900 0.077996 0.146479 S\n0.256677 0.187887 0.802663 S\n0.590051 0.522395 0.135298 S\n0.926753 0.858468 0.471285 S\n0.522395 0.135298 0.590051 S\n0.858468 0.471285 0.926753 S\n0.187887 0.802663 0.256677 S\n0.471285 0.926753 0.858468 S\n0.802663 0.256677 0.187887 S\n0.135298 0.590051 0.522395 S\n0.371515 0.242242 0.634929 S\n0.705742 0.574947 0.971562 S\n0.040256 0.907758 0.305166 S\n0.574947 0.971562 0.705742 S\n0.907758 0.305166 0.040256 S\n0.242242 0.634929 0.371515 S\n0.305166 0.040256 0.907758 S\n0.634929 0.371515 0.242242 S\n0.971562 0.705742 0.574947 S\n0.959561 0.088917 0.696816 S\n0.295247 0.426821 0.030758 S\n0.628438 0.760714 0.363338 S\n0.760714 0.363338 0.628438 S\n0.088917 0.696816 0.959561 S\n0.426821 0.030758 0.295247 S\n0.030758 0.295247 0.426821 S\n0.363338 0.628438 0.760714 S\n0.696816 0.959561 0.088917 S\n0.917914 0.251042 0.584322 I\n0.251042 0.584322 0.917914 I\n0.584322 0.917914 0.251042 I\n0.419154 0.085973 0.752693 I\n0.752693 0.419154 0.085973 I\n0.085973 0.752693 0.419154 I\n",
"nsites": 98,
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"elements": [
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"chemical_system": "Bi-I-S",
"density": 6.619532321413921,
"density_atomic": 0.03744082937657711,
"volume": 2617.463385074171,
"volume_molar": 16.08442136639055,
"formula_full": "Bi38 S54 I6",
"formula_reduced": "Bi19(S9I)3",
"formula_anonymous": "A3B19C27",
"energy": -443.31573476,
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"updated_at": "2021-11-28T01:36:21.281000Z",
"spacegroup": 146
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{
"id": "mp-865709",
"created_at": "2022-09-04T14:46:57.533222Z",
"structure_string": "Li1 Pr1 Tl2\n1.0\n0.000000 3.766042 3.766042\n3.766042 0.000000 3.766042\n3.766042 3.766042 0.000000\nLi Pr Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"formula_full": "Li1 Pr1 Tl2",
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"updated_at": "2021-11-28T01:37:47.524000Z",
"spacegroup": 225
},
{
"id": "mp-1094401",
"created_at": "2022-09-04T14:47:05.651455Z",
"structure_string": "Y2 Mg4\n1.0\n1.669114 -2.890990 0.000000\n1.669114 2.890990 0.000000\n0.000000 0.000000 16.603763\nY Mg\n2 4\ndirect\n0.333333 0.666667 0.589382 Y\n0.666667 0.333333 0.410618 Y\n0.333333 0.666667 0.919323 Mg\n0.666667 0.333333 0.759986 Mg\n0.333333 0.666667 0.240014 Mg\n0.666667 0.333333 0.080677 Mg\n",
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{
"id": "mp-1184514",
"created_at": "2022-09-04T14:47:45.238248Z",
"structure_string": "Gd2 Cd1 In1\n1.0\n0.000000 3.766017 3.766017\n3.766017 0.000000 3.766017\n3.766017 3.766017 0.000000\nGd Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1026855",
"created_at": "2022-09-04T14:42:12.277855Z",
"structure_string": "K1 Ba1 Mg14\n1.0\n6.781109 0.098532 0.000000\n-3.305223 5.724814 0.000000\n0.000000 0.000000 10.915541\nK Ba Mg\n1 1 14\ndirect\n0.169761 0.334880 0.125000 K\n0.167536 0.833768 0.125000 Ba\n0.161972 0.330986 0.625000 Mg\n0.161745 0.830872 0.625000 Mg\n0.664970 0.335396 0.125000 Mg\n0.669093 0.334358 0.625000 Mg\n0.664970 0.829573 0.125000 Mg\n0.669093 0.834734 0.625000 Mg\n0.344944 0.173849 0.399970 Mg\n0.344944 0.173849 0.850030 Mg\n0.344944 0.671095 0.399970 Mg\n0.344944 0.671095 0.850030 Mg\n0.824012 0.162007 0.382708 Mg\n0.824012 0.162007 0.867292 Mg\n0.821530 0.660766 0.386184 Mg\n0.821530 0.660766 0.863816 Mg\n",
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"formula_full": "K1 Ba1 Mg14",
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{
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"structure_string": "Cr2 Cl6\n1.0\n6.971291 -3.022926 0.000000\n6.971291 3.022926 0.000000\n5.660475 0.000000 5.069123\nCr Cl\n2 6\ndirect\n0.666683 0.666683 0.666683 Cr\n0.333317 0.333317 0.333317 Cr\n0.934239 0.577351 0.291077 Cl\n0.422649 0.708923 0.065761 Cl\n0.577351 0.291077 0.934239 Cl\n0.708923 0.065761 0.422649 Cl\n0.065761 0.422649 0.708923 Cl\n0.291077 0.934239 0.577351 Cl\n",
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"formula_full": "Cr2 Cl6",
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{
"id": "mp-1103985",
"created_at": "2022-09-04T14:45:14.530330Z",
"structure_string": "Nd9 Pt6\n1.0\n6.242353 -4.515340 0.000000\n6.242353 4.515340 0.000000\n2.976230 0.000000 7.106147\nNd Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.799081 0.799081 0.799081 Nd\n0.200919 0.200919 0.200919 Nd\n0.334869 0.605787 0.835607 Nd\n0.835607 0.334869 0.605787 Nd\n0.605787 0.835607 0.334869 Nd\n0.665131 0.394213 0.164393 Nd\n0.164393 0.665131 0.394213 Nd\n0.394213 0.164393 0.665131 Nd\n0.162473 0.958278 0.589652 Pt\n0.589652 0.162473 0.958278 Pt\n0.958278 0.589652 0.162473 Pt\n0.837527 0.041722 0.410348 Pt\n0.410348 0.837527 0.041722 Pt\n0.041722 0.410348 0.837527 Pt\n",
"nsites": 15,
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"elements": [
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"density": 10.233195785056077,
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{
"id": "mp-1208418",
"created_at": "2022-09-04T14:39:58.810473Z",
"structure_string": "Tb10 Bi2 Pt4\n1.0\n-3.921386 3.921386 6.946772\n3.921386 -3.921386 6.946772\n3.921386 3.921386 -6.946772\nTb Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.792711 0.292711 0.813960 Tb\n0.207289 0.707289 0.186040 Tb\n0.478750 0.978750 0.186040 Tb\n0.292711 0.478750 0.500000 Tb\n0.021250 0.207289 0.500000 Tb\n0.521250 0.021250 0.813960 Tb\n0.707289 0.521250 0.500000 Tb\n0.978750 0.792711 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.137561 0.637561 0.775123 Pt\n0.862439 0.362439 0.224877 Pt\n0.637561 0.862439 0.500000 Pt\n0.362439 0.137561 0.500000 Pt\n",
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{
"id": "mp-31278",
"created_at": "2022-09-04T14:39:32.607093Z",
"structure_string": "Ca6 Bi16 Pd8\n1.0\n4.239457 0.000000 0.000000\n0.000000 10.969845 0.000000\n0.000000 0.000000 17.226767\nCa Bi Pd\n6 16 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.858231 0.198912 Ca\n0.500000 0.141769 0.801088 Ca\n0.500000 0.358231 0.301088 Ca\n0.500000 0.641769 0.698912 Ca\n0.000000 0.110168 0.213508 Bi\n0.000000 0.889832 0.786492 Bi\n0.000000 0.610168 0.286492 Bi\n0.000000 0.389832 0.713508 Bi\n0.000000 0.393177 0.142528 Bi\n0.000000 0.606823 0.857472 Bi\n0.000000 0.893177 0.357472 Bi\n0.000000 0.106823 0.642528 Bi\n0.500000 0.129660 0.038778 Bi\n0.500000 0.870340 0.961222 Bi\n0.500000 0.629660 0.461222 Bi\n0.500000 0.370340 0.538778 Bi\n0.000000 0.695457 0.085668 Bi\n0.000000 0.304543 0.914332 Bi\n0.000000 0.195457 0.414332 Bi\n0.000000 0.804543 0.585668 Bi\n0.000000 0.953575 0.078125 Pd\n0.000000 0.046425 0.921875 Pd\n0.000000 0.453575 0.421875 Pd\n0.000000 0.546425 0.578125 Pd\n0.500000 0.569927 0.175497 Pd\n0.500000 0.430073 0.824503 Pd\n0.500000 0.069927 0.324503 Pd\n0.500000 0.930073 0.675497 Pd\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"Pd"
],
"chemical_system": "Bi-Ca-Pd",
"density": 9.19345141803439,
"density_atomic": 0.0374461134848919,
"volume": 801.1512332809617,
"volume_molar": 16.082151656218493,
"formula_full": "Ca6 Bi16 Pd8",
"formula_reduced": "Ca3(Bi2Pd)4",
"formula_anonymous": "A3B4C8",
"energy": -131.42617621,
"energy_per_atom": -4.380872540333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.42617621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0900836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.323000Z",
"spacegroup": 55
},
{
"id": "mp-1212099",
"created_at": "2022-09-04T14:46:18.833331Z",
"structure_string": "K4 La2 Ta12 Br30 O6\n1.0\n4.798048 -8.310463 0.000000\n4.798048 8.310463 0.000000\n0.000000 0.000000 18.082849\nK La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.547039 K\n0.333333 0.666667 0.452961 K\n0.666667 0.333333 0.952961 K\n0.333333 0.666667 0.047039 K\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172436 0.189084 0.685792 Ta\n0.827564 0.810916 0.314208 Ta\n0.810916 0.983352 0.685792 Ta\n0.172436 0.983352 0.814208 Ta\n0.189084 0.016648 0.314208 Ta\n0.827564 0.016648 0.185792 Ta\n0.016648 0.827564 0.685792 Ta\n0.810916 0.827564 0.814208 Ta\n0.983352 0.172436 0.314208 Ta\n0.189084 0.172436 0.185792 Ta\n0.016648 0.189084 0.814208 Ta\n0.983352 0.810916 0.185792 Ta\n0.427970 0.213985 0.750000 Br\n0.572030 0.786015 0.250000 Br\n0.786015 0.213985 0.750000 Br\n0.213985 0.786015 0.250000 Br\n0.786015 0.572030 0.750000 Br\n0.213985 0.427970 0.250000 Br\n0.980913 0.204197 0.585420 Br\n0.019087 0.795803 0.414580 Br\n0.795803 0.776716 0.585420 Br\n0.980913 0.776716 0.914580 Br\n0.204197 0.223284 0.414580 Br\n0.019087 0.223284 0.085420 Br\n0.223284 0.019087 0.585420 Br\n0.795803 0.019087 0.914580 Br\n0.776716 0.980913 0.414580 Br\n0.204197 0.980913 0.085420 Br\n0.223284 0.204197 0.914580 Br\n0.776716 0.795803 0.085420 Br\n0.397132 0.470353 0.615458 Br\n0.602868 0.529647 0.384542 Br\n0.529647 0.926779 0.615458 Br\n0.397132 0.926779 0.884542 Br\n0.470353 0.073221 0.384542 Br\n0.602868 0.073221 0.115458 Br\n0.073221 0.602868 0.615458 Br\n0.529647 0.602868 0.884542 Br\n0.926779 0.397132 0.384542 Br\n0.470353 0.397132 0.115458 Br\n0.073221 0.470353 0.884542 Br\n0.926779 0.529647 0.115458 Br\n0.638501 0.819251 0.750000 O\n0.361499 0.180749 0.250000 O\n0.180749 0.819251 0.750000 O\n0.819251 0.180749 0.250000 O\n0.180749 0.361499 0.750000 O\n0.819251 0.638501 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"La",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-K-La-O-Ta",
"density": 5.871127063407028,
"density_atomic": 0.0374461437167847,
"volume": 1442.0710556584033,
"volume_molar": 16.082138672401296,
"formula_full": "K4 La2 Ta12 Br30 O6",
"formula_reduced": "K2LaTa6(Br5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -335.52652559,
"energy_per_atom": -6.213454177592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.38452559,
"band_gap": 1.1473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1368314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.052000Z",
"spacegroup": 163
}
]
}