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{
"id": "mp-1217877",
"created_at": "2022-09-04T14:46:31.037405Z",
"structure_string": "Tb14 P24 Ir33\n1.0\n1.974591 11.874409 0.000000\n-1.974591 11.874409 0.000000\n0.000000 9.979492 24.896522\nTb P Ir\n14 24 33\ndirect\n0.580958 0.580958 0.372678 Tb\n0.582884 0.582884 0.872605 Tb\n0.417007 0.417007 0.127454 Tb\n0.417330 0.417330 0.627339 Tb\n0.770177 0.770177 0.346228 Tb\n0.766190 0.766190 0.844163 Tb\n0.234226 0.234226 0.155752 Tb\n0.234086 0.234086 0.655498 Tb\n0.498649 0.498649 0.251512 Tb\n0.499962 0.499962 0.749961 Tb\n0.631677 0.631677 0.001602 Tb\n0.633014 0.633014 0.501090 Tb\n0.369186 0.369186 0.496604 Tb\n0.368543 0.368543 0.998298 Tb\n0.633151 0.633151 0.211125 P\n0.633958 0.633958 0.710607 P\n0.366614 0.366614 0.289759 P\n0.366125 0.366125 0.789351 P\n0.114843 0.114843 0.084455 P\n0.115270 0.115270 0.584216 P\n0.882303 0.882303 0.413159 P\n0.885088 0.885088 0.915742 P\n0.985615 0.985615 0.165949 P\n0.985259 0.985259 0.665406 P\n0.011524 0.011524 0.337333 P\n0.014823 0.014823 0.834527 P\n0.766082 0.766082 0.058234 P\n0.766680 0.766680 0.557170 P\n0.239288 0.239288 0.441715 P\n0.233777 0.233777 0.941979 P\n0.938075 0.938075 0.037760 P\n0.938496 0.938496 0.536560 P\n0.063869 0.063869 0.461891 P\n0.061660 0.061660 0.962582 P\n0.811164 0.811164 0.189501 P\n0.811928 0.811928 0.689000 P\n0.188130 0.188130 0.310424 P\n0.188069 0.188069 0.810957 P\n0.779533 0.779533 0.462037 Ir\n0.780815 0.780815 0.963869 Ir\n0.219115 0.219115 0.036235 Ir\n0.220727 0.220727 0.537133 Ir\n0.090884 0.090884 0.175681 Ir\n0.090995 0.090995 0.675386 Ir\n0.905410 0.905410 0.321752 Ir\n0.908670 0.908670 0.824779 Ir\n0.448930 0.448930 0.373620 Ir\n0.458795 0.458795 0.869460 Ir\n0.541057 0.541057 0.130765 Ir\n0.541185 0.541185 0.630463 Ir\n0.166057 0.166057 0.403115 Ir\n0.161647 0.161647 0.903934 Ir\n0.838025 0.838025 0.096448 Ir\n0.838568 0.838568 0.595780 Ir\n0.110631 0.110631 0.273477 Ir\n0.111977 0.111977 0.771824 Ir\n0.888155 0.888155 0.226533 Ir\n0.888063 0.888063 0.728009 Ir\n0.705463 0.705463 0.257059 Ir\n0.704555 0.704555 0.757494 Ir\n0.296461 0.296461 0.243629 Ir\n0.295236 0.295236 0.742877 Ir\n0.500239 0.500239 0.999838 Ir\n0.501529 0.501529 0.499069 Ir\n0.974223 0.974223 0.436586 Ir\n0.972882 0.972882 0.937882 Ir\n0.027167 0.027167 0.062094 Ir\n0.027093 0.027093 0.562054 Ir\n0.334377 0.334377 0.887119 Ir\n0.665369 0.665369 0.113197 Ir\n0.665609 0.665609 0.612992 Ir\n",
"nsites": 71,
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"elements": [
"Tb",
"P",
"Ir"
],
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"volume_molar": 9.90262623442794,
"formula_full": "Tb14 P24 Ir33",
"formula_reduced": "Tb14(P8Ir11)3",
"formula_anonymous": "A14B24C33",
"energy": -556.33573497,
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"updated_at": "2021-11-28T01:37:32.228000Z",
"spacegroup": 8
},
{
"id": "mp-1217658",
"created_at": "2022-09-04T14:41:28.849776Z",
"structure_string": "Tb14 Mg6 Ge16\n1.0\n7.179710 0.000000 0.000000\n0.000000 7.845352 0.000000\n0.000000 0.001817 14.499445\nTb Mg Ge\n14 6 16\ndirect\n0.490034 0.933858 0.653189 Tb\n0.990034 0.066142 0.346811 Tb\n0.512760 0.566314 0.155591 Tb\n0.012760 0.433686 0.844409 Tb\n0.510536 0.565922 0.843602 Tb\n0.010536 0.434078 0.156398 Tb\n0.488337 0.935029 0.347426 Tb\n0.988337 0.064971 0.652574 Tb\n0.671281 0.072381 0.124738 Tb\n0.171281 0.927619 0.875262 Tb\n0.670407 0.073733 0.876236 Tb\n0.170407 0.926267 0.123764 Tb\n0.329592 0.430769 0.379632 Tb\n0.829592 0.569231 0.620368 Tb\n0.157633 0.766954 0.499423 Mg\n0.657633 0.233046 0.500577 Mg\n0.840285 0.730305 0.999965 Mg\n0.340285 0.269695 0.000035 Mg\n0.327214 0.427702 0.625643 Mg\n0.827214 0.572298 0.374357 Mg\n0.284884 0.112494 0.499826 Ge\n0.784884 0.887506 0.500174 Ge\n0.713306 0.387238 0.999713 Ge\n0.213306 0.612762 0.000287 Ge\n0.527056 0.658161 0.499416 Ge\n0.027056 0.341839 0.500584 Ge\n0.477964 0.836875 0.999307 Ge\n0.977964 0.163125 0.000693 Ge\n0.331815 0.218514 0.784667 Ge\n0.831815 0.781486 0.215333 Ge\n0.670656 0.286148 0.289354 Ge\n0.170656 0.713852 0.710646 Ge\n0.665353 0.285122 0.712264 Ge\n0.165353 0.714878 0.287736 Ge\n0.330890 0.217378 0.215181 Ge\n0.830890 0.782622 0.784819 Ge\n",
"nsites": 36,
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"elements": [
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"formula_full": "Tb14 Mg6 Ge16",
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"energy": -175.15503085,
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"spacegroup": 4
},
{
"id": "mp-1217878",
"created_at": "2022-09-04T14:47:55.610476Z",
"structure_string": "Tb14 Au51\n1.0\n6.416160 -11.113115 0.000000\n6.416160 11.113115 0.000000\n0.000000 0.000000 9.266478\nTb Au\n14 51\ndirect\n0.461466 0.138754 0.500000 Tb\n0.861246 0.322712 0.500000 Tb\n0.677288 0.538534 0.500000 Tb\n0.536693 0.859711 0.500000 Tb\n0.140289 0.676982 0.500000 Tb\n0.323018 0.463307 0.500000 Tb\n0.114105 0.385300 0.000000 Tb\n0.614700 0.728805 0.000000 Tb\n0.271195 0.885895 0.000000 Tb\n0.882957 0.598928 0.000000 Tb\n0.401072 0.284029 0.000000 Tb\n0.715971 0.117043 0.000000 Tb\n0.000000 0.000000 0.299206 Tb\n0.000000 0.000000 0.700794 Tb\n0.493381 0.116158 0.152364 Au\n0.883842 0.377222 0.152364 Au\n0.622778 0.506619 0.152364 Au\n0.502225 0.883009 0.150738 Au\n0.116991 0.619217 0.150738 Au\n0.380783 0.497775 0.150738 Au\n0.502225 0.883009 0.849262 Au\n0.116991 0.619217 0.849262 Au\n0.380783 0.497775 0.849262 Au\n0.493381 0.116158 0.847636 Au\n0.883842 0.377222 0.847636 Au\n0.622778 0.506619 0.847636 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.103813 0.442332 0.338215 Au\n0.557668 0.661481 0.338215 Au\n0.338519 0.896187 0.338215 Au\n0.895695 0.555704 0.338524 Au\n0.444296 0.339991 0.338524 Au\n0.660009 0.104305 0.338524 Au\n0.895695 0.555704 0.661476 Au\n0.444296 0.339991 0.661476 Au\n0.660009 0.104305 0.661476 Au\n0.103813 0.442332 0.661785 Au\n0.557668 0.661481 0.661785 Au\n0.338519 0.896187 0.661785 Au\n0.193642 0.272343 0.234910 Au\n0.727657 0.921298 0.234910 Au\n0.078702 0.806358 0.234910 Au\n0.807631 0.735390 0.226405 Au\n0.264610 0.072240 0.226405 Au\n0.927760 0.192369 0.226405 Au\n0.807631 0.735390 0.773595 Au\n0.264610 0.072240 0.773595 Au\n0.927760 0.192369 0.773595 Au\n0.193642 0.272343 0.765090 Au\n0.727657 0.921298 0.765090 Au\n0.078702 0.806358 0.765090 Au\n0.666667 0.333333 0.316803 Au\n0.333333 0.666667 0.317303 Au\n0.333333 0.666667 0.682697 Au\n0.666667 0.333333 0.683197 Au\n0.059140 0.235700 0.500000 Au\n0.764300 0.823440 0.500000 Au\n0.176560 0.940860 0.500000 Au\n0.938986 0.761206 0.500000 Au\n0.238794 0.177781 0.500000 Au\n0.822219 0.061014 0.500000 Au\n0.138772 0.113350 0.000000 Au\n0.886650 0.025422 0.000000 Au\n0.974578 0.861228 0.000000 Au\n",
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"density": 15.41866658629398,
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"volume": 1321.4650717953139,
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"formula_full": "Tb14 Au51",
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"updated_at": "2021-11-28T01:38:21.506000Z",
"spacegroup": 174
},
{
"id": "mp-1217874",
"created_at": "2022-09-04T14:39:30.325612Z",
"structure_string": "Tb14 Ag51\n1.0\n6.417715 -11.115808 0.000000\n6.417715 11.115808 0.000000\n0.000000 0.000000 9.432628\nTb Ag\n14 51\ndirect\n0.133342 0.661274 0.500000 Tb\n0.527932 0.866658 0.500000 Tb\n0.338726 0.472068 0.500000 Tb\n0.197957 0.005006 0.500000 Tb\n0.807049 0.802043 0.500000 Tb\n0.994994 0.192951 0.500000 Tb\n0.779903 0.060035 0.000000 Tb\n0.280132 0.220097 0.000000 Tb\n0.939965 0.719868 0.000000 Tb\n0.549389 0.614905 0.000000 Tb\n0.065516 0.450611 0.000000 Tb\n0.385095 0.934484 0.000000 Tb\n0.666667 0.333333 0.692482 Tb\n0.666667 0.333333 0.307518 Tb\n0.770657 0.998197 0.667170 Ag\n0.227539 0.229343 0.667170 Ag\n0.001803 0.772461 0.667170 Ag\n0.561924 0.668674 0.666800 Ag\n0.106750 0.438076 0.666800 Ag\n0.331326 0.893250 0.666800 Ag\n0.561924 0.668674 0.333200 Ag\n0.106750 0.438076 0.333200 Ag\n0.331326 0.893250 0.333200 Ag\n0.770657 0.998197 0.332830 Ag\n0.227539 0.229343 0.332830 Ag\n0.001803 0.772461 0.332830 Ag\n0.159453 0.710616 0.847674 Ag\n0.551164 0.840547 0.847674 Ag\n0.289384 0.448836 0.847674 Ag\n0.170664 0.953321 0.848520 Ag\n0.782657 0.829336 0.848520 Ag\n0.046679 0.217343 0.848520 Ag\n0.170664 0.953321 0.151480 Ag\n0.782657 0.829336 0.151480 Ag\n0.046679 0.217343 0.151480 Ag\n0.159453 0.710616 0.152326 Ag\n0.551164 0.840547 0.152326 Ag\n0.289384 0.448836 0.152326 Ag\n0.725130 0.154199 0.500000 Ag\n0.429069 0.274870 0.500000 Ag\n0.845801 0.570931 0.500000 Ag\n0.606402 0.511656 0.500000 Ag\n0.905254 0.393598 0.500000 Ag\n0.488344 0.094746 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.859142 0.255465 0.759081 Ag\n0.396323 0.140858 0.759081 Ag\n0.744535 0.603677 0.759081 Ag\n0.477747 0.407844 0.768969 Ag\n0.930097 0.522253 0.768969 Ag\n0.592156 0.069903 0.768969 Ag\n0.477747 0.407844 0.231031 Ag\n0.930097 0.522253 0.231031 Ag\n0.592156 0.069903 0.231031 Ag\n0.859142 0.255465 0.240919 Ag\n0.396323 0.140858 0.240919 Ag\n0.744535 0.603677 0.240919 Ag\n0.333333 0.666667 0.696970 Ag\n0.000000 0.000000 0.697653 Ag\n0.000000 0.000000 0.302347 Ag\n0.333333 0.666667 0.303030 Ag\n0.796840 0.341389 0.000000 Ag\n0.544549 0.203160 0.000000 Ag\n0.658611 0.455451 0.000000 Ag\n",
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{
"id": "mp-1194575",
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"structure_string": "Tb12 Zn4 Au20\n1.0\n3.767325 -7.597258 0.000000\n3.767325 7.597258 0.000000\n0.000000 0.000000 13.370644\nTb Zn Au\n12 4 20\ndirect\n0.928796 0.071204 0.250000 Tb\n0.071204 0.928796 0.750000 Tb\n0.320165 0.679835 0.250000 Tb\n0.679835 0.320165 0.750000 Tb\n0.630118 0.369882 0.462310 Tb\n0.369882 0.630118 0.537690 Tb\n0.630118 0.369882 0.037690 Tb\n0.369882 0.630118 0.962310 Tb\n0.882341 0.117659 0.950472 Tb\n0.117659 0.882341 0.049528 Tb\n0.882341 0.117659 0.549528 Tb\n0.117659 0.882341 0.450472 Tb\n0.720582 0.279418 0.250000 Zn\n0.279418 0.720582 0.750000 Zn\n0.532835 0.467165 0.250000 Zn\n0.467165 0.532835 0.750000 Zn\n0.318952 0.065064 0.250000 Au\n0.065064 0.318952 0.750000 Au\n0.681048 0.934936 0.750000 Au\n0.934936 0.681048 0.250000 Au\n0.568198 0.001847 0.396882 Au\n0.001847 0.568198 0.603118 Au\n0.568198 0.001847 0.103118 Au\n0.001847 0.568198 0.896882 Au\n0.431802 0.998153 0.603118 Au\n0.998153 0.431802 0.396882 Au\n0.431802 0.998153 0.896882 Au\n0.998153 0.431802 0.103118 Au\n0.687762 0.743406 0.394827 Au\n0.743406 0.687762 0.605173 Au\n0.687762 0.743406 0.105173 Au\n0.743406 0.687762 0.894827 Au\n0.312238 0.256594 0.605173 Au\n0.256594 0.312238 0.394827 Au\n0.312238 0.256594 0.894827 Au\n0.256594 0.312238 0.105173 Au\n",
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{
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"structure_string": "Tb12 Tl4 F40\n1.0\n-4.169773 -7.222258 0.000000\n-4.169773 7.222258 0.000000\n0.000000 0.000000 -13.599566\nTb Tl F\n12 4 40\ndirect\n0.173989 0.347978 0.726712 Tb\n0.173989 0.826011 0.726712 Tb\n0.826011 0.652022 0.226712 Tb\n0.652022 0.826011 0.726712 Tb\n0.826011 0.173989 0.226712 Tb\n0.347978 0.173989 0.226712 Tb\n0.505891 0.011782 0.985104 Tb\n0.505891 0.494109 0.985104 Tb\n0.494109 0.988218 0.485104 Tb\n0.988218 0.494109 0.985104 Tb\n0.494109 0.505891 0.485104 Tb\n0.011782 0.505891 0.485104 Tb\n0.666667 0.333333 0.731482 Tl\n0.333333 0.666667 0.231482 Tl\n0.000000 0.000000 0.993618 Tl\n0.000000 0.000000 0.493618 Tl\n0.185504 0.371007 0.549494 F\n0.185504 0.814496 0.549494 F\n0.814496 0.628993 0.049494 F\n0.628993 0.814496 0.549494 F\n0.814496 0.185504 0.049494 F\n0.371007 0.185504 0.049494 F\n0.666667 0.333333 0.940761 F\n0.333333 0.666667 0.440761 F\n0.666667 0.333333 0.274548 F\n0.333333 0.666667 0.774548 F\n0.776817 0.553634 0.520183 F\n0.776817 0.223183 0.520183 F\n0.223183 0.446366 0.020183 F\n0.446366 0.223183 0.520183 F\n0.223183 0.776817 0.020183 F\n0.553634 0.776817 0.020183 F\n0.891195 0.782389 0.691397 F\n0.891195 0.108805 0.691397 F\n0.108805 0.217611 0.191397 F\n0.217611 0.108805 0.691397 F\n0.108805 0.891195 0.191397 F\n0.782389 0.891195 0.191397 F\n0.660200 0.663447 0.854377 F\n0.003247 0.339800 0.854377 F\n0.339800 0.336553 0.354377 F\n0.003247 0.663447 0.854377 F\n0.336553 0.996753 0.854377 F\n0.996753 0.660200 0.354377 F\n0.336553 0.339800 0.854377 F\n0.996753 0.336553 0.354377 F\n0.663447 0.003247 0.354377 F\n0.663447 0.660200 0.354377 F\n0.660200 0.996753 0.854377 F\n0.339800 0.003247 0.354377 F\n0.477989 0.955977 0.659853 F\n0.477989 0.522011 0.659853 F\n0.522011 0.044023 0.159853 F\n0.044023 0.522011 0.659853 F\n0.522011 0.477989 0.159853 F\n0.955977 0.477989 0.159853 F\n",
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"id": "mp-30232",
"created_at": "2022-09-04T14:41:13.061085Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Br"
],
"chemical_system": "Br-Si-Tb",
"density": 6.2299821658621335,
"density_atomic": 0.035271842094919646,
"volume": 793.834354458991,
"volume_molar": 17.07350793812778,
"formula_full": "Tb12 Si4 Br12",
"formula_reduced": "Tb3SiBr3",
"formula_anonymous": "AB3C3",
"energy": -142.58244101999998,
"energy_per_atom": -5.09223003642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.17444102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.577000Z",
"spacegroup": 214
}
]
}