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{
"id": "mp-1217757",
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"structure_string": "Tb18 Ga10 S42\n1.0\n7.775950 -8.455248 0.000000\n7.775950 8.455248 0.000000\n-1.417939 0.000000 11.399389\nTb Ga S\n18 10 42\ndirect\n0.258021 0.119792 0.884584 Tb\n0.919111 0.775471 0.542603 Tb\n0.598376 0.450969 0.223038 Tb\n0.450969 0.223038 0.598376 Tb\n0.119792 0.884584 0.258021 Tb\n0.775471 0.542603 0.919110 Tb\n0.542603 0.919111 0.775471 Tb\n0.223038 0.598376 0.450969 Tb\n0.884584 0.258021 0.119792 Tb\n0.416451 0.558823 0.789655 Tb\n0.071496 0.216229 0.448905 Tb\n0.750949 0.893388 0.125849 Tb\n0.216229 0.448905 0.071496 Tb\n0.893388 0.125849 0.750949 Tb\n0.558823 0.789655 0.416451 Tb\n0.125849 0.750949 0.893388 Tb\n0.789655 0.416451 0.558823 Tb\n0.448905 0.071496 0.216229 Tb\n0.946351 0.609426 0.277135 Ga\n0.609426 0.277136 0.946351 Ga\n0.277135 0.946351 0.609426 Ga\n0.445783 0.775270 0.111763 Ga\n0.111763 0.445783 0.775270 Ga\n0.775270 0.111763 0.445783 Ga\n0.142962 0.142962 0.142962 Ga\n0.841846 0.841846 0.841846 Ga\n0.342442 0.342442 0.342442 Ga\n0.642770 0.642770 0.642770 Ga\n0.984459 0.551993 0.461363 S\n0.642670 0.218732 0.129841 S\n0.305723 0.892850 0.797152 S\n0.892850 0.797152 0.305723 S\n0.551993 0.461363 0.984459 S\n0.218732 0.129841 0.642670 S\n0.129841 0.642670 0.218732 S\n0.797152 0.305723 0.892850 S\n0.461363 0.984459 0.551993 S\n0.524471 0.936372 0.032549 S\n0.187657 0.610959 0.700611 S\n0.845005 0.278598 0.367904 S\n0.610959 0.700611 0.187657 S\n0.278598 0.367904 0.845005 S\n0.936372 0.032549 0.524471 S\n0.367904 0.845005 0.278598 S\n0.032549 0.524471 0.936372 S\n0.700611 0.187657 0.610959 S\n0.821575 0.486714 0.153145 S\n0.486714 0.153145 0.821575 S\n0.153145 0.821575 0.486714 S\n0.653345 0.986966 0.321069 S\n0.321069 0.653345 0.986966 S\n0.986966 0.321069 0.653345 S\n0.691197 0.593911 0.440084 S\n0.337069 0.242579 0.103659 S\n0.008127 0.906445 0.761446 S\n0.906445 0.761446 0.008127 S\n0.593911 0.440084 0.691197 S\n0.242579 0.103659 0.337069 S\n0.103659 0.337069 0.242579 S\n0.761446 0.008127 0.906445 S\n0.440084 0.691197 0.593911 S\n0.619214 0.712553 0.851962 S\n0.275563 0.378481 0.522614 S\n0.958999 0.055466 0.210068 S\n0.378481 0.522614 0.275563 S\n0.055466 0.210068 0.958999 S\n0.712553 0.851962 0.619214 S\n0.210068 0.958999 0.055466 S\n0.851962 0.619214 0.712553 S\n0.522614 0.275563 0.378481 S\n",
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"formula_full": "Tb18 Ga10 S42",
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"spacegroup": 146
},
{
"id": "mp-1199683",
"created_at": "2022-09-04T14:48:22.266582Z",
"structure_string": "Tb18 C18 O72\n1.0\n6.073527 -10.519657 0.000000\n6.073527 10.519657 0.000000\n0.000000 0.000000 9.713016\nTb C O\n18 18 72\ndirect\n0.778835 0.214805 0.739839 Tb\n0.785195 0.564031 0.739839 Tb\n0.435969 0.221165 0.739839 Tb\n0.778835 0.214805 0.260161 Tb\n0.785195 0.564031 0.260161 Tb\n0.435969 0.221165 0.260161 Tb\n0.445144 0.548705 0.756820 Tb\n0.451295 0.896439 0.756820 Tb\n0.103561 0.554856 0.756820 Tb\n0.445144 0.548705 0.243180 Tb\n0.451295 0.896439 0.243180 Tb\n0.103561 0.554856 0.243180 Tb\n0.109726 0.230689 0.756095 Tb\n0.769311 0.879037 0.756095 Tb\n0.120963 0.890274 0.756095 Tb\n0.109726 0.230689 0.243905 Tb\n0.769311 0.879037 0.243905 Tb\n0.120963 0.890274 0.243905 Tb\n0.528462 0.685514 0.500000 C\n0.314486 0.842948 0.500000 C\n0.157052 0.471538 0.500000 C\n0.574351 0.129504 0.500000 C\n0.870496 0.444847 0.500000 C\n0.555153 0.425649 0.500000 C\n0.972577 0.170127 0.500000 C\n0.829873 0.802449 0.500000 C\n0.197551 0.027423 0.500000 C\n0.218879 0.461751 0.000000 C\n0.538249 0.757128 0.000000 C\n0.242872 0.781121 0.000000 C\n0.205047 0.097561 0.000000 C\n0.902439 0.107486 0.000000 C\n0.892514 0.794953 0.000000 C\n0.646123 0.132739 0.000000 C\n0.867261 0.513384 0.000000 C\n0.486616 0.353877 0.000000 C\n0.423551 0.576199 0.500000 O\n0.423801 0.847352 0.500000 O\n0.152648 0.576449 0.500000 O\n0.577724 0.735142 0.617611 O\n0.264858 0.842582 0.617611 O\n0.157418 0.422276 0.617611 O\n0.577724 0.735142 0.382389 O\n0.264858 0.842582 0.382389 O\n0.157418 0.422276 0.382389 O\n0.697596 0.192375 0.500000 O\n0.807625 0.505221 0.500000 O\n0.494779 0.302404 0.500000 O\n0.900596 0.415612 0.616805 O\n0.584388 0.484985 0.616805 O\n0.515015 0.099404 0.616805 O\n0.900596 0.415612 0.383195 O\n0.584388 0.484985 0.383195 O\n0.515015 0.099404 0.383195 O\n0.081494 0.174951 0.500000 O\n0.825049 0.906543 0.500000 O\n0.093457 0.918506 0.500000 O\n0.922334 0.170247 0.616888 O\n0.829753 0.752088 0.616888 O\n0.247912 0.077666 0.616888 O\n0.922334 0.170247 0.383112 O\n0.829753 0.752088 0.383112 O\n0.247912 0.077666 0.383112 O\n0.471680 0.634457 0.000000 O\n0.365543 0.837223 0.000000 O\n0.162777 0.528320 0.000000 O\n0.246110 0.428563 0.883921 O\n0.571437 0.817547 0.883921 O\n0.182453 0.753890 0.883921 O\n0.246110 0.428563 0.116079 O\n0.571437 0.817547 0.116079 O\n0.182453 0.753890 0.116079 O\n0.025668 0.173148 0.000000 O\n0.826852 0.852521 0.000000 O\n0.147479 0.974332 0.000000 O\n0.232748 0.157246 0.883480 O\n0.842754 0.075502 0.883480 O\n0.924498 0.767252 0.883480 O\n0.232748 0.157246 0.116520 O\n0.842754 0.075502 0.116520 O\n0.924498 0.767252 0.116520 O\n0.754168 0.238214 0.000000 O\n0.761786 0.515954 0.000000 O\n0.484046 0.245832 0.000000 O\n0.595781 0.082070 0.883353 O\n0.917930 0.513711 0.883353 O\n0.486289 0.404219 0.883353 O\n0.595781 0.082070 0.116647 O\n0.917930 0.513711 0.116647 O\n0.486289 0.404219 0.116647 O\n0.666667 0.333333 0.757718 O\n0.666667 0.333333 0.242282 O\n0.333333 0.666667 0.747072 O\n0.333333 0.666667 0.252928 O\n0.000000 0.000000 0.744568 O\n0.000000 0.000000 0.255432 O\n0.664506 0.656459 0.809828 O\n0.343541 0.008047 0.809828 O\n0.991953 0.335494 0.809828 O\n0.664506 0.656459 0.190172 O\n0.343541 0.008047 0.190172 O\n0.991953 0.335494 0.190172 O\n0.324661 0.332154 0.691682 O\n0.667846 0.992507 0.691682 O\n0.007493 0.675339 0.691682 O\n0.324661 0.332154 0.308318 O\n0.667846 0.992507 0.308318 O\n0.007493 0.675339 0.308318 O\n",
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{
"id": "mp-1217771",
"created_at": "2022-09-04T14:42:43.396966Z",
"structure_string": "Tb18 Al10 Se42\n1.0\n8.165344 -8.834496 0.000000\n8.165344 8.834496 0.000000\n-1.393141 0.000000 11.949072\nTb Al Se\n18 10 42\ndirect\n0.886027 0.259527 0.121231 Tb\n0.544153 0.924023 0.775503 Tb\n0.229615 0.601255 0.449393 Tb\n0.601255 0.449393 0.229615 Tb\n0.259527 0.121231 0.886027 Tb\n0.924023 0.775503 0.544153 Tb\n0.775503 0.544153 0.924023 Tb\n0.449393 0.229615 0.601255 Tb\n0.121231 0.886027 0.259527 Tb\n0.790746 0.417561 0.562930 Tb\n0.450944 0.070564 0.220104 Tb\n0.125840 0.754191 0.897608 Tb\n0.070564 0.220104 0.450944 Tb\n0.754191 0.897608 0.125840 Tb\n0.417561 0.562930 0.790746 Tb\n0.897608 0.125840 0.754191 Tb\n0.562930 0.790746 0.417561 Tb\n0.220104 0.450944 0.070564 Tb\n0.279805 0.950882 0.612478 Al\n0.950882 0.612478 0.279805 Al\n0.612478 0.279805 0.950882 Al\n0.116509 0.450496 0.776287 Al\n0.776287 0.116509 0.450496 Al\n0.450496 0.776287 0.116509 Al\n0.144348 0.144348 0.144348 Al\n0.830234 0.830234 0.830234 Al\n0.330664 0.330664 0.330664 Al\n0.644006 0.644006 0.644006 Al\n0.156302 0.824886 0.489009 Se\n0.824886 0.489009 0.156302 Se\n0.489009 0.156302 0.824886 Se\n0.324174 0.656519 0.989672 Se\n0.989672 0.324174 0.656519 Se\n0.656519 0.989672 0.324174 Se\n0.463031 0.989504 0.552151 Se\n0.133294 0.645149 0.217754 Se\n0.799383 0.307279 0.894999 Se\n0.307279 0.894999 0.799383 Se\n0.989504 0.552151 0.463031 Se\n0.645149 0.217754 0.133294 Se\n0.217754 0.133294 0.645149 Se\n0.894999 0.799383 0.307279 Se\n0.552151 0.463031 0.989504 Se\n0.034294 0.525740 0.937601 Se\n0.701512 0.190376 0.616345 Se\n0.369467 0.844233 0.282739 Se\n0.190376 0.616345 0.701512 Se\n0.844233 0.282739 0.369467 Se\n0.525740 0.937601 0.034294 Se\n0.282739 0.369467 0.844233 Se\n0.937601 0.034294 0.525740 Se\n0.616345 0.701512 0.190376 Se\n0.442489 0.691722 0.592589 Se\n0.106012 0.338156 0.242798 Se\n0.760964 0.005607 0.903085 Se\n0.005607 0.903085 0.760964 Se\n0.691722 0.592589 0.442489 Se\n0.338156 0.242798 0.106012 Se\n0.242798 0.106012 0.338156 Se\n0.903085 0.760964 0.005607 Se\n0.592589 0.442489 0.691722 Se\n0.852042 0.620894 0.714969 Se\n0.517942 0.272489 0.379154 Se\n0.209500 0.960424 0.056876 Se\n0.272489 0.379154 0.517942 Se\n0.960424 0.056876 0.209500 Se\n0.620894 0.714969 0.852042 Se\n0.056876 0.209500 0.960424 Se\n0.714969 0.852042 0.620894 Se\n0.379154 0.517942 0.272489 Se\n",
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{
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{
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"structure_string": "Tb17 Mg11 Ni8\n1.0\n3.643967 0.000000 0.000000\n0.000000 10.949729 0.000000\n0.000000 0.000000 21.904590\nTb Mg Ni\n17 11 8\ndirect\n0.500000 0.324172 0.162130 Tb\n0.500000 0.324781 0.662059 Tb\n0.500000 0.675219 0.337941 Tb\n0.500000 0.675828 0.837870 Tb\n0.500000 0.675828 0.162130 Tb\n0.500000 0.675219 0.662059 Tb\n0.500000 0.324781 0.337941 Tb\n0.500000 0.324172 0.837870 Tb\n0.500000 0.000000 0.135624 Tb\n0.500000 0.000000 0.633348 Tb\n0.500000 0.000000 0.366652 Tb\n0.500000 0.000000 0.864376 Tb\n0.500000 0.728759 0.000000 Tb\n0.500000 0.733345 0.500000 Tb\n0.500000 0.271241 0.000000 Tb\n0.500000 0.266655 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.070838 Mg\n0.000000 0.500000 0.570832 Mg\n0.000000 0.500000 0.429168 Mg\n0.000000 0.500000 0.929162 Mg\n0.000000 0.858353 0.250177 Mg\n0.000000 0.858353 0.749823 Mg\n0.000000 0.141647 0.250177 Mg\n0.000000 0.141647 0.749823 Mg\n0.000000 0.500000 0.250078 Mg\n0.000000 0.500000 0.749922 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.190307 0.095259 Ni\n0.000000 0.190141 0.595161 Ni\n0.000000 0.809859 0.404839 Ni\n0.000000 0.809693 0.904741 Ni\n0.000000 0.809693 0.095259 Ni\n0.000000 0.809859 0.595161 Ni\n0.000000 0.190141 0.404839 Ni\n0.000000 0.190307 0.904741 Ni\n",
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"structure_string": "Tb16 Se24\n1.0\n-4.364089 4.364089 13.080626\n4.364089 -4.364089 13.080626\n4.364089 4.364089 -13.080626\nTb Se\n16 24\ndirect\n0.202152 0.326695 0.608434 Tb\n0.417381 0.917381 0.500000 Tb\n0.993635 0.625000 0.868635 Tb\n0.332619 0.332619 0.000000 Tb\n0.031739 0.923305 0.375457 Tb\n0.756365 0.125000 0.131365 Tb\n0.547848 0.656282 0.624543 Tb\n0.343718 0.968261 0.891566 Tb\n0.667381 0.667381 0.000000 Tb\n0.375000 0.243635 0.368635 Tb\n0.076695 0.452152 0.108434 Tb\n0.875000 0.006365 0.631365 Tb\n0.082619 0.582619 0.500000 Tb\n0.673305 0.281739 0.875457 Tb\n0.718261 0.593718 0.391566 Tb\n0.406282 0.797848 0.124543 Tb\n0.713635 0.824563 0.746730 Se\n0.365744 0.611735 0.109462 Se\n0.502273 0.256282 0.890538 Se\n0.247727 0.638265 0.254009 Se\n0.384256 0.993718 0.745991 Se\n0.077833 0.966905 0.253270 Se\n0.036365 0.283095 0.610928 Se\n0.057849 0.153404 0.745523 Se\n0.687674 0.942151 0.095555 Se\n0.672167 0.425437 0.389072 Se\n0.574563 0.963635 0.246730 Se\n0.846596 0.592119 0.904445 Se\n0.716905 0.327833 0.753270 Se\n0.407881 0.312326 0.254477 Se\n0.361735 0.615744 0.609462 Se\n0.388265 0.497727 0.754009 Se\n0.033095 0.286365 0.110928 Se\n0.006282 0.752273 0.390538 Se\n0.175437 0.922167 0.889072 Se\n0.903404 0.307849 0.245523 Se\n0.062326 0.657881 0.754477 Se\n0.743718 0.634256 0.245991 Se\n0.692151 0.937674 0.595555 Se\n0.342119 0.096596 0.404445 Se\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tb",
"Se"
],
"chemical_system": "Se-Tb",
"density": 7.395125832334422,
"density_atomic": 0.04014063825530136,
"volume": 996.4963622549577,
"volume_molar": 15.002603400818266,
"formula_full": "Tb16 Se24",
"formula_reduced": "Tb2Se3",
"formula_anonymous": "A2B3",
"energy": -243.17145581,
"energy_per_atom": -6.07928639525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.84345581,
"band_gap": 1.5314000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.169000Z",
"spacegroup": 122
},
{
"id": "mp-673644",
"created_at": "2022-09-04T14:43:15.904147Z",
"structure_string": "Tb16 S24\n1.0\n-4.173902 4.173902 12.488867\n4.173902 -4.173902 12.488867\n4.173902 4.173902 -12.488867\nTb S\n16 24\ndirect\n0.719493 0.597179 0.395298 Tb\n0.201880 0.324195 0.604702 Tb\n0.416330 0.916330 0.500000 Tb\n0.993930 0.625000 0.868930 Tb\n0.030507 0.925805 0.377685 Tb\n0.333670 0.333670 0.000000 Tb\n0.548120 0.652821 0.622315 Tb\n0.756070 0.125000 0.131070 Tb\n0.347179 0.969493 0.895298 Tb\n0.375000 0.243930 0.368930 Tb\n0.666330 0.666330 0.000000 Tb\n0.875000 0.006070 0.631070 Tb\n0.074195 0.451880 0.104702 Tb\n0.083670 0.583670 0.500000 Tb\n0.675805 0.280507 0.877685 Tb\n0.402821 0.798120 0.122315 Tb\n0.502207 0.255620 0.889988 S\n0.711804 0.823599 0.745759 S\n0.365632 0.612218 0.110012 S\n0.247793 0.637782 0.253414 S\n0.384368 0.994380 0.746586 S\n0.672160 0.426401 0.388205 S\n0.077840 0.966045 0.254241 S\n0.846241 0.594098 0.906360 S\n0.038196 0.283955 0.611795 S\n0.060120 0.153759 0.747857 S\n0.687738 0.939880 0.093640 S\n0.573599 0.961804 0.245759 S\n0.716045 0.327840 0.754241 S\n0.005620 0.752207 0.389988 S\n0.405902 0.312262 0.252143 S\n0.176401 0.922160 0.888205 S\n0.362218 0.615632 0.610012 S\n0.387782 0.497793 0.753414 S\n0.033955 0.288196 0.111795 S\n0.903759 0.310120 0.247857 S\n0.062262 0.655902 0.752143 S\n0.744380 0.634368 0.246586 S\n0.344098 0.096241 0.406360 S\n0.689880 0.937738 0.593640 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.320040121504241,
"density_atomic": 0.045961316871179714,
"volume": 870.2970829167476,
"volume_molar": 13.102628840855115,
"formula_full": "Tb16 S24",
"formula_reduced": "Tb2S3",
"formula_anonymous": "A2B3",
"energy": -267.52327786,
"energy_per_atom": -6.6880819465000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.45127786,
"band_gap": 1.8721,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.973000Z",
"spacegroup": 122
}
]
}