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{
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{
"id": "mp-1217324",
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"structure_string": "Th2 Ge3\n1.0\n-2.140835 -3.708006 0.000000\n-2.140272 3.707681 0.000000\n0.000000 0.000000 -7.932702\nTh Ge\n2 3\ndirect\n0.999969 0.000008 0.014395 Th\n0.999969 0.000008 0.485605 Th\n0.333292 0.666813 0.750000 Ge\n0.666627 0.333300 0.250000 Ge\n0.666644 0.333172 0.750000 Ge\n",
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{
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},
{
"id": "mp-382",
"created_at": "2022-09-04T14:41:11.773078Z",
"structure_string": "Th6 As8\n1.0\n-4.450441 4.450441 4.450441\n4.450441 -4.450441 4.450441\n4.450441 4.450441 -4.450441\nTh As\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.658016 0.658016 0.658016 As\n0.500000 0.000000 0.341984 As\n0.000000 0.341984 0.500000 As\n0.341984 0.500000 0.000000 As\n0.000000 0.841984 0.500000 As\n0.841984 0.500000 0.000000 As\n0.158016 0.158016 0.158016 As\n0.500000 0.000000 0.841984 As\n",
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"formula_full": "Th6 As8",
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"energy": -100.51044603,
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},
{
"id": "mp-675130",
"created_at": "2022-09-04T14:46:34.671438Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.196883 -0.006678 -2.545654\n-3.599930 6.228351 -2.533362\n-0.000576 0.073738 38.182346\nTb Pb Se\n24 4 40\ndirect\n0.132360 0.757721 0.977871 Tb\n0.118095 0.752833 0.775029 Tb\n0.253275 0.625080 0.874131 Tb\n0.373740 0.246137 0.925773 Tb\n0.096436 0.736696 0.569364 Tb\n0.251751 0.622874 0.672943 Tb\n0.371476 0.243538 0.724622 Tb\n0.627019 0.375168 0.850066 Tb\n0.131604 0.752316 0.374302 Tb\n0.248919 0.608086 0.472091 Tb\n0.373186 0.249953 0.523785 Tb\n0.750910 0.876353 0.623762 Tb\n0.623524 0.372389 0.648843 Tb\n0.119417 0.747375 0.174097 Tb\n0.257969 0.630994 0.275299 Tb\n0.387065 0.253813 0.329148 Tb\n0.740443 0.884465 0.427319 Tb\n0.257055 0.637864 0.078358 Tb\n0.616822 0.372098 0.247158 Tb\n0.738558 0.852560 0.220996 Tb\n0.875165 0.131237 0.350932 Tb\n0.768371 0.891489 0.030441 Tb\n0.621950 0.379534 0.053406 Tb\n0.875905 0.122645 0.148800 Tb\n0.756110 0.881905 0.827067 Pb\n0.884676 0.126938 0.951866 Pb\n0.874391 0.121664 0.750511 Pb\n0.868514 0.112286 0.546163 Pb\n0.013037 0.379000 0.901724 Se\n0.998266 0.846145 0.697134 Se\n0.503117 0.002618 0.974312 Se\n0.167712 0.160143 0.832029 Se\n0.356359 0.498601 0.799736 Se\n0.009885 0.853094 0.497322 Se\n0.636059 0.628974 0.927741 Se\n0.013243 0.357483 0.500029 Se\n0.151621 0.146361 0.631043 Se\n0.483038 0.998250 0.869699 Se\n0.373254 0.509019 0.601910 Se\n0.012950 0.843821 0.901119 Se\n0.633879 0.623782 0.725666 Se\n0.479853 0.998721 0.769834 Se\n0.486023 0.997404 0.572978 Se\n0.856809 0.501667 0.800858 Se\n0.489418 0.997958 0.669301 Se\n0.118703 0.125650 0.425770 Se\n0.347016 0.498648 0.398388 Se\n0.642253 0.645376 0.530884 Se\n0.857286 0.506914 0.601028 Se\n0.004559 0.369183 0.699433 Se\n0.478787 0.986409 0.468844 Se\n0.138958 0.136853 0.227806 Se\n0.350044 0.503115 0.201410 Se\n0.638422 0.629352 0.326061 Se\n0.497810 0.991810 0.367728 Se\n0.502042 0.993619 0.173373 Se\n0.864023 0.503440 0.397643 Se\n0.503081 0.010152 0.272780 Se\n0.151014 0.146322 0.030129 Se\n0.373462 0.509130 0.001218 Se\n0.995882 0.864355 0.299725 Se\n0.647615 0.655942 0.130682 Se\n0.870501 0.504336 0.202051 Se\n0.994332 0.360008 0.297768 Se\n0.506240 0.996686 0.071158 Se\n0.003711 0.851919 0.101291 Se\n0.862574 0.513948 0.003141 Se\n0.992453 0.362780 0.100109 Se\n",
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"nelements": 3,
"elements": [
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"Pb",
"Se"
],
"chemical_system": "Pb-Se-Tb",
"density": 7.56422947069192,
"density_atomic": 0.039705575659708586,
"volume": 1712.6058209754988,
"volume_molar": 15.166990176926198,
"formula_full": "Tb24 Pb4 Se40",
"formula_reduced": "Tb6PbSe10",
"formula_anonymous": "AB6C10",
"energy": -398.84915884,
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"updated_at": "2021-11-28T01:37:38.073000Z",
"spacegroup": 1
},
{
"id": "mp-729727",
"created_at": "2022-09-04T14:40:21.366536Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.626911 0.000000 0.000000\n-2.556841 7.192920 0.000000\n-2.482058 -3.614729 31.217890\nTb Pb Se\n24 4 40\ndirect\n0.153761 0.779122 0.022129 Tb\n0.347284 0.982021 0.224971 Tb\n0.871445 0.243250 0.125869 Tb\n0.456955 0.329352 0.074227 Tb\n0.540761 0.181021 0.430636 Tb\n0.068899 0.440022 0.327057 Tb\n0.654950 0.527012 0.275378 Tb\n0.025096 0.773245 0.149934 Tb\n0.744892 0.365604 0.625698 Tb\n0.280279 0.639446 0.527909 Tb\n0.845186 0.721953 0.476215 Tb\n0.618693 0.744137 0.376238 Tb\n0.222983 0.971848 0.351157 Tb\n0.949013 0.576971 0.825903 Tb\n0.470204 0.843228 0.724701 Tb\n0.062779 0.929527 0.670852 Tb\n0.824813 0.968835 0.572681 Tb\n0.675570 0.056379 0.921642 Tb\n0.616533 0.371809 0.752842 Tb\n0.031422 0.145424 0.779004 Tb\n0.272491 0.528562 0.649068 Tb\n0.230273 0.353392 0.969559 Tb\n0.834089 0.591673 0.946594 Tb\n0.472556 0.719296 0.851200 Tb\n0.426362 0.552157 0.172933 Pb\n0.680525 0.922787 0.048134 Pb\n0.880381 0.127654 0.249489 Pb\n0.072365 0.316137 0.453837 Pb\n0.227896 0.593860 0.098276 Se\n0.942391 0.790269 0.302866 Se\n0.894632 0.394133 0.025688 Se\n0.167971 0.160402 0.167971 Se\n0.700342 0.842585 0.200264 Se\n0.136196 0.979405 0.502678 Se\n0.081991 0.074906 0.072259 Se\n0.642631 0.986872 0.499971 Se\n0.377812 0.372552 0.368957 Se\n0.480548 0.995760 0.130301 Se\n0.898620 0.034385 0.398090 Se\n0.760656 0.591527 0.098881 Se\n0.278883 0.268786 0.274334 Se\n0.080617 0.599484 0.230166 Se\n0.294506 0.805887 0.427022 Se\n0.701766 0.346624 0.199142 Se\n0.679248 0.187788 0.330699 Se\n0.577429 0.584376 0.574230 Se\n0.094903 0.246534 0.601612 Se\n0.478160 0.481283 0.469116 Se\n0.897200 0.546827 0.398972 Se\n0.428550 0.793174 0.300567 Se\n0.888968 0.396591 0.531156 Se\n0.774370 0.772266 0.772194 Se\n0.302526 0.455597 0.798590 Se\n0.674891 0.665821 0.673939 Se\n0.479103 0.973102 0.632272 Se\n0.699874 0.191451 0.826627 Se\n0.087133 0.726549 0.602357 Se\n0.080966 0.588038 0.727220 Se\n0.974194 0.969502 0.969871 Se\n0.495742 0.631410 0.998782 Se\n0.334544 0.203018 0.700275 Se\n0.866784 0.875111 0.869318 Se\n0.303869 0.937704 0.797949 Se\n0.831064 0.196740 0.702232 Se\n0.287948 0.778393 0.928842 Se\n0.553244 0.401451 0.898709 Se\n0.498617 0.149991 0.996859 Se\n0.037657 0.407984 0.899891 Se\n",
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"elements": [
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"density": 7.564228794698649,
"density_atomic": 0.03970557211133634,
"volume": 1712.6059740261323,
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"formula_full": "Tb24 Pb4 Se40",
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"energy": -351.29864227,
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"updated_at": "2021-11-28T01:34:54.733000Z",
"spacegroup": 1
},
{
"id": "mp-1334909",
"created_at": "2022-09-04T14:40:23.601979Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.626911 0.000000 0.000000\n-2.556841 7.192920 0.000000\n-2.482058 -3.614729 31.217890\nTb Pb Se\n24 4 40\ndirect\n0.175891 0.801251 0.022129 Tb\n0.572255 0.206992 0.224971 Tb\n0.997313 0.369119 0.125869 Tb\n0.531182 0.403579 0.074227 Tb\n0.971397 0.611656 0.430636 Tb\n0.395956 0.767079 0.327057 Tb\n0.930328 0.802390 0.275378 Tb\n0.175030 0.923179 0.149934 Tb\n0.370590 0.991302 0.625698 Tb\n0.808188 0.167355 0.527909 Tb\n0.321401 0.198168 0.476215 Tb\n0.994932 0.120375 0.376238 Tb\n0.574140 0.323005 0.351157 Tb\n0.774916 0.402874 0.825903 Tb\n0.194904 0.567929 0.724701 Tb\n0.733631 0.600379 0.670852 Tb\n0.397494 0.541515 0.572681 Tb\n0.597211 0.978021 0.921642 Tb\n0.369375 0.124651 0.752842 Tb\n0.810426 0.924429 0.779004 Tb\n0.921559 0.177630 0.649068 Tb\n0.199833 0.322951 0.969559 Tb\n0.780683 0.538267 0.946594 Tb\n0.323756 0.570496 0.851200 Tb\n0.599295 0.725090 0.172933 Pb\n0.728659 0.970921 0.048134 Pb\n0.129870 0.377142 0.249489 Pb\n0.526202 0.769975 0.453837 Pb\n0.326172 0.692136 0.098276 Se\n0.245257 0.093136 0.302866 Se\n0.920319 0.419820 0.025688 Se\n0.335942 0.328374 0.167971 Se\n0.900607 0.042849 0.200264 Se\n0.638874 0.482082 0.502678 Se\n0.154249 0.147165 0.072259 Se\n0.142603 0.486843 0.499971 Se\n0.746769 0.741509 0.368957 Se\n0.610848 0.126060 0.130301 Se\n0.296710 0.432475 0.398090 Se\n0.859537 0.690408 0.098881 Se\n0.553217 0.543120 0.274334 Se\n0.310783 0.829650 0.230166 Se\n0.721528 0.232910 0.427022 Se\n0.900908 0.545765 0.199142 Se\n0.009946 0.518486 0.330699 Se\n0.151659 0.158606 0.574230 Se\n0.696515 0.848146 0.601612 Se\n0.947276 0.950399 0.469116 Se\n0.296171 0.945799 0.398972 Se\n0.729117 0.093741 0.300567 Se\n0.420124 0.927746 0.531156 Se\n0.546564 0.544460 0.772194 Se\n0.101115 0.254187 0.798590 Se\n0.348830 0.339760 0.673939 Se\n0.111375 0.605374 0.632272 Se\n0.526501 0.018078 0.826627 Se\n0.689490 0.328906 0.602357 Se\n0.808187 0.315259 0.727220 Se\n0.944065 0.939373 0.969871 Se\n0.494524 0.630192 0.998782 Se\n0.034819 0.903293 0.700275 Se\n0.736102 0.744430 0.869318 Se\n0.101818 0.735653 0.797949 Se\n0.533296 0.898972 0.702232 Se\n0.216789 0.707235 0.928842 Se\n0.451953 0.300161 0.898709 Se\n0.495475 0.146849 0.996859 Se\n0.937548 0.307875 0.899891 Se\n",
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"formula_full": "Tb24 Pb4 Se40",
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"spacegroup": 1
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{
"id": "mp-8725",
"created_at": "2022-09-04T14:43:56.184309Z",
"structure_string": "Hf4 Sn4 S12\n1.0\n3.717037 0.000000 0.000000\n0.000000 9.502400 0.000000\n0.000000 0.000000 14.260973\nHf Sn S\n4 4 12\ndirect\n0.750000 0.344583 0.450851 Hf\n0.250000 0.655417 0.549149 Hf\n0.750000 0.844583 0.049149 Hf\n0.250000 0.155417 0.950851 Hf\n0.750000 0.943614 0.666206 Sn\n0.250000 0.056386 0.333794 Sn\n0.750000 0.443614 0.833794 Sn\n0.250000 0.556386 0.166206 Sn\n0.250000 0.013945 0.104478 S\n0.750000 0.986055 0.895522 S\n0.250000 0.513945 0.395522 S\n0.750000 0.486055 0.604478 S\n0.250000 0.179903 0.505530 S\n0.750000 0.820097 0.494470 S\n0.250000 0.679903 0.994470 S\n0.750000 0.320097 0.005530 S\n0.750000 0.238155 0.288381 S\n0.250000 0.761845 0.711619 S\n0.750000 0.738155 0.211619 S\n0.250000 0.261845 0.788381 S\n",
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{
"id": "mp-1216768",
"created_at": "2022-09-04T14:39:39.200072Z",
"structure_string": "Tl2 Fe1 Cu3 Te4\n1.0\n3.984214 0.000000 0.000000\n0.000000 3.984214 0.000000\n0.000000 0.000000 15.866469\nTl Fe Cu Te\n2 1 3 4\ndirect\n0.000000 0.000000 0.997239 Tl\n0.500000 0.500000 0.502761 Tl\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.500000 0.143145 Te\n0.000000 0.000000 0.642022 Te\n0.000000 0.000000 0.356855 Te\n0.500000 0.500000 0.857978 Te\n",
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{
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{
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{
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}