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{
"id": "mp-1105475",
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"structure_string": "Ta8 Al2 N6\n1.0\n1.542850 -2.672294 0.000000\n1.542850 2.672294 0.000000\n0.000000 0.000000 24.310418\nTa Al N\n8 2 6\ndirect\n0.333333 0.666667 0.448577 Ta\n0.666667 0.333333 0.551423 Ta\n0.666667 0.333333 0.948577 Ta\n0.333333 0.666667 0.051423 Ta\n0.000000 0.000000 0.340457 Ta\n0.000000 0.000000 0.659543 Ta\n0.000000 0.000000 0.840457 Ta\n0.000000 0.000000 0.159543 Ta\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.393672 N\n0.333333 0.666667 0.606328 N\n0.333333 0.666667 0.893672 N\n0.666667 0.333333 0.106328 N\n",
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{
"id": "mp-1105469",
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{
"id": "mp-1105466",
"created_at": "2022-09-04T14:44:01.503302Z",
"structure_string": "Dy8 Sn4 Au8\n1.0\n7.922198 0.000000 0.000000\n0.000000 7.922198 0.000000\n0.000000 0.000000 7.566499\nDy Sn Au\n8 4 8\ndirect\n0.842691 0.157309 0.500000 Dy\n0.157309 0.842691 0.500000 Dy\n0.342691 0.342691 0.000000 Dy\n0.657309 0.657309 0.000000 Dy\n0.684135 0.684135 0.500000 Dy\n0.315865 0.315865 0.500000 Dy\n0.184135 0.815865 0.000000 Dy\n0.815865 0.184135 0.000000 Dy\n0.500000 0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.500000 0.000000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.627825 0.372175 0.277973 Au\n0.372175 0.627825 0.277973 Au\n0.127825 0.127825 0.777973 Au\n0.872175 0.872175 0.777973 Au\n0.372175 0.627825 0.722027 Au\n0.627825 0.372175 0.722027 Au\n0.872175 0.872175 0.222027 Au\n0.127825 0.127825 0.222027 Au\n",
"nsites": 20,
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"formula_full": "Dy8 Sn4 Au8",
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},
{
"id": "mp-1105464",
"created_at": "2022-09-04T14:46:04.142170Z",
"structure_string": "Pu12 Fe2\n1.0\n0.000000 0.000000 -5.686250\n-5.091482 -5.091482 -2.843125\n-5.091482 5.091482 -2.843125\nPu Fe\n12 2\ndirect\n0.901677 0.696647 0.500000 Pu\n0.098323 0.303353 0.500000 Pu\n0.598323 0.500000 0.303353 Pu\n0.401677 0.500000 0.696647 Pu\n0.090412 0.689071 0.130105 Pu\n0.909588 0.310929 0.869895 Pu\n0.409588 0.869895 0.310929 Pu\n0.590412 0.130105 0.689071 Pu\n0.220517 0.869895 0.689071 Pu\n0.779483 0.130105 0.310929 Pu\n0.720517 0.689071 0.869895 Pu\n0.279483 0.310929 0.130105 Pu\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n",
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"elements": [
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"formula_full": "Pu12 Fe2",
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{
"id": "mp-1105463",
"created_at": "2022-09-04T14:43:58.420268Z",
"structure_string": "Cu5 As2 O10\n1.0\n5.190018 0.028844 -0.537517\n-0.667260 6.193677 -1.127202\n0.051200 -0.010375 6.382660\nCu As O\n5 2 10\ndirect\n0.000000 0.000000 0.500000 Cu\n0.858445 0.338994 0.278896 Cu\n0.141555 0.661006 0.721104 Cu\n0.252723 0.123222 0.048988 Cu\n0.747277 0.876778 0.951012 Cu\n0.592700 0.338684 0.729963 As\n0.407300 0.661316 0.270037 As\n0.021152 0.942636 0.784688 O\n0.978848 0.057364 0.215312 O\n0.578804 0.185200 0.930945 O\n0.421196 0.814800 0.069055 O\n0.804043 0.566435 0.830912 O\n0.195957 0.433565 0.169088 O\n0.712307 0.188345 0.508701 O\n0.287693 0.811655 0.491299 O\n0.284021 0.389933 0.651234 O\n0.715979 0.610067 0.348766 O\n",
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"elements": [
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"density": 5.073521621008525,
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"formula_full": "Cu5 As2 O10",
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{
"id": "mp-1105460",
"created_at": "2022-09-04T14:40:18.574557Z",
"structure_string": "Tb5 Mo2 O12\n1.0\n3.017754 6.211808 0.000000\n-3.017754 6.211808 0.000000\n0.000000 2.197186 7.028901\nTb Mo O\n5 2 12\ndirect\n0.301306 0.301306 0.362546 Tb\n0.698694 0.698694 0.637454 Tb\n0.307870 0.307870 0.826682 Tb\n0.692130 0.692130 0.173318 Tb\n0.000000 0.000000 0.500000 Tb\n0.753736 0.246264 0.000000 Mo\n0.246264 0.753736 0.000000 Mo\n0.898861 0.432611 0.915574 O\n0.432611 0.898861 0.915574 O\n0.101139 0.567389 0.084426 O\n0.567389 0.101139 0.084426 O\n0.095642 0.596936 0.574333 O\n0.596936 0.095642 0.574333 O\n0.904358 0.403064 0.425667 O\n0.403064 0.904358 0.425667 O\n0.002519 0.002519 0.812426 O\n0.997481 0.997481 0.187574 O\n0.499691 0.499691 0.805660 O\n0.500309 0.500309 0.194340 O\n",
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"formula_full": "Tb5 Mo2 O12",
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{
"id": "mp-1105457",
"created_at": "2022-09-04T14:45:54.014607Z",
"structure_string": "Tl4 Cu4 Cl12\n1.0\n-4.124347 0.000000 0.598226\n0.320206 0.000000 -9.199642\n0.000000 -14.180371 0.000000\nTl Cu Cl\n4 4 12\ndirect\n0.244493 0.946781 0.667676 Tl\n0.755507 0.553219 0.167676 Tl\n0.755507 0.053219 0.332324 Tl\n0.244493 0.446781 0.832324 Tl\n0.754620 0.350112 0.548318 Cu\n0.245380 0.149888 0.048318 Cu\n0.245380 0.649888 0.451682 Cu\n0.754620 0.850112 0.951682 Cu\n0.719407 0.244064 0.693196 Cl\n0.280593 0.255936 0.193196 Cl\n0.280593 0.755936 0.306804 Cl\n0.719407 0.744064 0.806804 Cl\n0.316538 0.179896 0.492451 Cl\n0.683462 0.320104 0.992451 Cl\n0.683462 0.820104 0.507549 Cl\n0.316538 0.679896 0.007549 Cl\n0.187376 0.530515 0.594827 Cl\n0.812624 0.969485 0.094827 Cl\n0.812624 0.469485 0.405173 Cl\n0.187376 0.030515 0.905173 Cl\n",
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{
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"created_at": "2022-09-04T14:47:46.773403Z",
"structure_string": "Hg1 As2 H2 F14\n1.0\n5.032787 0.000000 0.000000\n1.312383 6.549872 0.000000\n1.393116 0.260442 7.713569\nHg As H F\n1 2 2 14\ndirect\n0.000000 0.000000 0.000000 Hg\n0.630907 0.725534 0.724758 As\n0.369093 0.274466 0.275242 As\n0.047493 0.387266 0.817320 H\n0.952507 0.612734 0.182680 H\n0.559941 0.485603 0.697076 F\n0.440059 0.514397 0.302924 F\n0.348530 0.858875 0.637866 F\n0.651470 0.141125 0.362134 F\n0.858409 0.725635 0.531810 F\n0.141591 0.274365 0.468190 F\n0.411249 0.735092 0.938007 F\n0.588751 0.264908 0.061993 F\n0.715474 0.960772 0.781508 F\n0.284526 0.039228 0.218492 F\n0.912097 0.597566 0.837747 F\n0.087903 0.402434 0.162253 F\n0.149046 0.242520 0.812161 F\n0.850954 0.757480 0.187839 F\n",
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{
"id": "mp-1105454",
"created_at": "2022-09-04T14:42:14.720598Z",
"structure_string": "Sr4 Gd2 Mo2 O12\n1.0\n5.898240 0.000000 0.000000\n0.000000 5.982191 0.000000\n-5.796844 0.000000 8.338096\nSr Gd Mo O\n4 2 2 12\ndirect\n0.237482 0.462729 0.749172 Sr\n0.237482 0.037271 0.249172 Sr\n0.762518 0.537271 0.250828 Sr\n0.762518 0.962729 0.750828 Sr\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.774406 0.198440 0.541095 O\n0.774406 0.301560 0.041095 O\n0.225594 0.801560 0.458905 O\n0.225594 0.698440 0.958905 O\n0.148111 0.228418 0.947891 O\n0.148111 0.271582 0.447891 O\n0.851889 0.771582 0.052109 O\n0.851889 0.728418 0.552109 O\n0.321059 0.024223 0.731425 O\n0.321059 0.475777 0.231425 O\n0.678941 0.975777 0.268575 O\n0.678941 0.524223 0.768575 O\n",
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{
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"structure_string": "Sb2 Pb2 F14\n1.0\n4.842692 0.000000 0.000000\n-0.061221 7.581412 0.000000\n-1.658683 -2.210981 7.383343\nSb Pb F\n2 2 14\ndirect\n0.354398 0.185275 0.284163 Sb\n0.645602 0.814725 0.715837 Sb\n0.833703 0.644156 0.194680 Pb\n0.166297 0.355844 0.805320 Pb\n0.722175 0.432631 0.911906 F\n0.277825 0.567369 0.088094 F\n0.059802 0.054396 0.336915 F\n0.940198 0.945604 0.663085 F\n0.490835 0.954530 0.176643 F\n0.509165 0.045470 0.823357 F\n0.582355 0.202465 0.519982 F\n0.417645 0.797535 0.480018 F\n0.649056 0.318347 0.230648 F\n0.350944 0.681653 0.769352 F\n0.205632 0.413510 0.392772 F\n0.794368 0.586490 0.607228 F\n0.124372 0.186400 0.051944 F\n0.875628 0.813600 0.948056 F\n",
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{
"id": "mp-1105452",
"created_at": "2022-09-04T14:47:14.348924Z",
"structure_string": "H4 Pd2 Pb4 O8\n1.0\n6.467854 0.000000 0.000000\n1.335051 6.529698 0.000000\n2.537859 1.948870 8.392393\nH Pd Pb O\n4 2 4 8\ndirect\n0.624312 0.943625 0.187590 H\n0.375688 0.056375 0.812410 H\n0.413463 0.430982 0.262154 H\n0.586537 0.569018 0.737846 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.982322 0.238434 0.658015 Pb\n0.017678 0.761566 0.341985 Pb\n0.131014 0.626797 0.806649 Pb\n0.868986 0.373203 0.193351 Pb\n0.173041 0.512922 0.557584 O\n0.826959 0.487078 0.442416 O\n0.963855 0.320433 0.901091 O\n0.036145 0.679567 0.098909 O\n0.730171 0.029118 0.188329 O\n0.269829 0.970882 0.811671 O\n0.499995 0.466314 0.734842 O\n0.500005 0.533686 0.265158 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"H",
"Pd",
"Pb",
"O"
],
"chemical_system": "H-O-Pb-Pd",
"density": 5.498634593793128,
"density_atomic": 0.05078475817494918,
"volume": 354.437052510746,
"volume_molar": 11.858165670995689,
"formula_full": "H4 Pd2 Pb4 O8",
"formula_reduced": "H2Pd(PbO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -98.63601983,
"energy_per_atom": -5.479778879444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.14001983,
"band_gap": 1.2919999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0209396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.636000Z",
"spacegroup": 2
},
{
"id": "mp-1105449",
"created_at": "2022-09-04T14:42:17.251042Z",
"structure_string": "Sm2 Tl2 P4 Se12\n1.0\n7.755927 0.000000 0.000000\n0.000000 6.911998 0.000000\n0.000000 0.180822 10.353501\nSm Tl P Se\n2 2 4 12\ndirect\n0.497832 0.286545 0.502440 Sm\n0.997832 0.713455 0.497560 Sm\n0.216481 0.812310 0.993496 Tl\n0.716481 0.187690 0.006504 Tl\n0.224208 0.308066 0.798174 P\n0.724208 0.691934 0.201826 P\n0.006827 0.188442 0.677142 P\n0.506827 0.811558 0.322858 P\n0.431286 0.097036 0.769550 Se\n0.931286 0.902964 0.230450 Se\n0.411019 0.088475 0.243093 Se\n0.911019 0.911525 0.756907 Se\n0.132518 0.343816 0.993095 Se\n0.632518 0.656184 0.006905 Se\n0.305979 0.567894 0.678205 Se\n0.805979 0.432106 0.321795 Se\n0.126626 0.136416 0.483497 Se\n0.626626 0.863584 0.516503 Se\n0.809133 0.423523 0.674624 Se\n0.309133 0.576477 0.325376 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Tl",
"P",
"Se"
],
"chemical_system": "P-Se-Sm-Tl",
"density": 5.328003321394025,
"density_atomic": 0.03603341713822769,
"volume": 555.0403372313555,
"volume_molar": 16.71265519142546,
"formula_full": "Sm2 Tl2 P4 Se12",
"formula_reduced": "SmTl(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -96.28545504,
"energy_per_atom": -4.814272752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.62145504,
"band_gap": 1.5815000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.251000Z",
"spacegroup": 4
}
]
}