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{
"id": "mp-1191368",
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"structure_string": "Nd4 Ni4 B16\n1.0\n-3.838731 3.838731 4.319987\n3.838731 -3.838731 4.319987\n3.838731 3.838731 -4.319987\nNd Ni B\n4 4 16\ndirect\n0.795060 0.795060 0.000000 Nd\n0.204940 0.204940 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.272053 0.500000 0.772053 Ni\n0.727947 0.500000 0.227947 Ni\n0.500000 0.727947 0.227947 Ni\n0.500000 0.272053 0.772053 Ni\n0.275625 0.112430 0.388055 B\n0.724375 0.887570 0.611945 B\n0.275625 0.887570 0.163195 B\n0.724375 0.112430 0.836805 B\n0.112430 0.724375 0.836805 B\n0.887570 0.275625 0.163195 B\n0.112430 0.275625 0.388055 B\n0.887570 0.724375 0.611945 B\n0.113123 0.113123 0.529489 B\n0.583634 0.583634 0.470511 B\n0.113123 0.583634 0.000000 B\n0.583634 0.113123 0.000000 B\n0.886877 0.886877 0.470511 B\n0.416366 0.416366 0.529489 B\n0.886878 0.416366 0.000000 B\n0.416366 0.886878 0.000000 B\n",
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{
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"structure_string": "Li4 Cu2 P2 O8\n1.0\n5.073509 0.000000 0.000000\n0.000000 5.308636 0.000000\n0.000000 0.000000 6.233351\nLi Cu P O\n4 2 2 8\ndirect\n0.998554 0.324483 0.749715 Li\n0.498554 0.675517 0.750285 Li\n0.998554 0.324483 0.250285 Li\n0.498554 0.675517 0.249715 Li\n0.498388 0.190508 0.500000 Cu\n0.998388 0.809492 0.000000 Cu\n0.502737 0.177735 0.000000 P\n0.002737 0.822265 0.500000 P\n0.889882 0.683423 0.702110 O\n0.389882 0.316577 0.202110 O\n0.307830 0.803783 0.500000 O\n0.414173 0.896683 0.000000 O\n0.807830 0.196217 0.000000 O\n0.889882 0.683423 0.297890 O\n0.914173 0.103317 0.500000 O\n0.389882 0.316577 0.797890 O\n",
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"formula_full": "Li4 Cu2 P2 O8",
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"spacegroup": 31
},
{
"id": "mp-505148",
"created_at": "2022-09-04T14:39:48.832599Z",
"structure_string": "Th2 Pb2 I12\n1.0\n3.948434 -6.838888 0.000000\n3.948434 6.838888 0.000000\n0.000000 0.000000 14.284011\nTh Pb I\n2 2 12\ndirect\n0.333333 0.666667 0.250000 Th\n0.666667 0.333333 0.750000 Th\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.340226 0.350699 0.125861 I\n0.649301 0.989527 0.125861 I\n0.010473 0.659774 0.125861 I\n0.649301 0.659774 0.374139 I\n0.010473 0.350699 0.374139 I\n0.340226 0.989527 0.374139 I\n0.659774 0.649301 0.874139 I\n0.350699 0.010473 0.874139 I\n0.989527 0.340226 0.874139 I\n0.350699 0.340226 0.625861 I\n0.989527 0.649301 0.625861 I\n0.659774 0.010473 0.625861 I\n",
"nsites": 16,
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"elements": [
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"Pb",
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],
"chemical_system": "I-Pb-Th",
"density": 5.169045495712109,
"density_atomic": 0.020740987830529176,
"volume": 771.4193813107205,
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"formula_full": "Th2 Pb2 I12",
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"spacegroup": 163
},
{
"id": "mp-1070483",
"created_at": "2022-09-04T14:39:40.539146Z",
"structure_string": "Sr1 Al2 Ge2\n1.0\n2.129635 -3.688636 0.000000\n2.129635 3.688636 0.000000\n0.000000 0.000000 7.482732\nSr Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.374386 Al\n0.333333 0.666667 0.625614 Al\n0.666667 0.333333 0.728345 Ge\n0.333333 0.666667 0.271655 Ge\n",
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"elements": [
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"Ge"
],
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"density": 4.051936096880645,
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"formula_full": "Sr1 Al2 Ge2",
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{
"id": "mp-696085",
"created_at": "2022-09-04T14:39:16.140885Z",
"structure_string": "Zn4 P4 H24 O22\n1.0\n7.648057 0.000000 0.000000\n0.398691 7.782154 0.000000\n0.124459 0.303374 9.535308\nZn P H O\n4 4 24 22\ndirect\n0.000000 0.000000 0.000000 Zn\n0.498775 0.003049 0.249949 Zn\n0.501225 0.996951 0.750051 Zn\n0.500000 0.500000 0.500000 Zn\n0.371818 0.220876 0.008542 P\n0.628182 0.779124 0.991458 P\n0.725052 0.111482 0.486034 P\n0.274948 0.888518 0.513966 P\n0.897010 0.169724 0.473520 H\n0.102990 0.830276 0.526480 H\n0.287601 0.386892 0.006651 H\n0.712399 0.613108 0.993349 H\n0.751586 0.242720 0.093347 H\n0.248414 0.757280 0.906653 H\n0.934675 0.314662 0.135110 H\n0.065325 0.685338 0.864890 H\n0.104271 0.917268 0.251284 H\n0.895729 0.082732 0.748716 H\n0.895605 0.919156 0.261607 H\n0.104395 0.080844 0.738393 H\n0.827691 0.563351 0.383827 H\n0.172309 0.436649 0.616173 H\n0.734457 0.731216 0.445795 H\n0.265543 0.268784 0.554205 H\n0.462703 0.414617 0.241825 H\n0.537297 0.585383 0.758175 H\n0.460708 0.620973 0.230981 H\n0.539292 0.379027 0.769019 H\n0.097800 0.466916 0.325565 H\n0.902200 0.533084 0.674435 H\n0.031465 0.584960 0.201425 H\n0.968535 0.415040 0.798575 H\n0.877199 0.241320 0.069373 O\n0.122801 0.758680 0.930627 O\n0.240937 0.085024 0.041502 O\n0.759063 0.914976 0.958498 O\n0.998056 0.880079 0.203720 O\n0.001944 0.119921 0.796280 O\n0.712983 0.970352 0.374107 O\n0.287017 0.029648 0.625893 O\n0.507234 0.220166 0.130760 O\n0.492766 0.779834 0.869240 O\n0.284554 0.965470 0.362885 O\n0.715446 0.034530 0.637115 O\n0.461667 0.207524 0.863286 O\n0.538333 0.792476 0.136714 O\n0.757078 0.605848 0.464169 O\n0.242922 0.394152 0.535831 O\n0.419056 0.520627 0.287435 O\n0.580944 0.479373 0.712565 O\n0.592474 0.258128 0.452508 O\n0.407526 0.741872 0.547492 O\n0.000690 0.484259 0.260263 O\n0.999310 0.515741 0.739737 O\n",
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],
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"density": 2.228702932210528,
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"formula_full": "Zn4 P4 H24 O22",
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"updated_at": "2021-11-28T01:34:44.524000Z",
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},
{
"id": "mp-698381",
"created_at": "2022-09-04T14:39:13.050918Z",
"structure_string": "H48 Ru4 C16 S8 N8 Cl8 O20\n1.0\n13.782772 0.000000 0.000000\n0.000000 9.007865 0.000000\n0.000000 2.734469 11.697517\nH Ru C S N Cl O\n48 4 16 8 8 8 20\ndirect\n0.595644 0.911696 0.672312 H\n0.095644 0.088304 0.827688 H\n0.404356 0.088304 0.327688 H\n0.904356 0.911696 0.172312 H\n0.587750 0.828401 0.550429 H\n0.087750 0.171599 0.949571 H\n0.412250 0.171599 0.449571 H\n0.912250 0.828401 0.050429 H\n0.678783 0.760184 0.659372 H\n0.178783 0.239816 0.840628 H\n0.321217 0.239816 0.340628 H\n0.821217 0.760184 0.159372 H\n0.548561 0.751157 0.888334 H\n0.048561 0.248843 0.611666 H\n0.451439 0.248843 0.111666 H\n0.951439 0.751157 0.388334 H\n0.646921 0.635573 0.855323 H\n0.146921 0.364427 0.644677 H\n0.353079 0.364427 0.144677 H\n0.853079 0.635573 0.355323 H\n0.534181 0.547939 0.912642 H\n0.034181 0.452061 0.587358 H\n0.465819 0.452061 0.087358 H\n0.965819 0.547939 0.412642 H\n0.814892 0.194817 0.799276 H\n0.314892 0.805183 0.700724 H\n0.185108 0.805183 0.200724 H\n0.685108 0.194817 0.299276 H\n0.750982 0.322410 0.870901 H\n0.250982 0.677590 0.629099 H\n0.249018 0.677590 0.129099 H\n0.749018 0.322410 0.370901 H\n0.735269 0.338965 0.719409 H\n0.235269 0.661035 0.780591 H\n0.264731 0.661035 0.280591 H\n0.764731 0.338965 0.219409 H\n0.741476 0.999204 0.987094 H\n0.241476 0.000796 0.512906 H\n0.258524 0.000796 0.012906 H\n0.758524 0.999204 0.487094 H\n0.614795 0.953543 0.004446 H\n0.114795 0.046457 0.495554 H\n0.385205 0.046457 0.995554 H\n0.885205 0.953543 0.504446 H\n0.658193 0.134038 0.025738 H\n0.158193 0.865962 0.474262 H\n0.341807 0.865962 0.974262 H\n0.841807 0.134038 0.525738 H\n0.465496 0.317594 0.699620 Ru\n0.965496 0.682406 0.800380 Ru\n0.534504 0.682406 0.300380 Ru\n0.034504 0.317594 0.199620 Ru\n0.605238 0.806520 0.641688 C\n0.105238 0.193480 0.858312 C\n0.394762 0.193480 0.358312 C\n0.894762 0.806520 0.141688 C\n0.568032 0.648758 0.858313 C\n0.068032 0.351242 0.641687 C\n0.431968 0.351242 0.141687 C\n0.931968 0.648758 0.358313 C\n0.748240 0.260621 0.802255 C\n0.248240 0.739379 0.697745 C\n0.251760 0.739379 0.197745 C\n0.751760 0.260621 0.302255 C\n0.667591 0.045780 0.977100 C\n0.167591 0.954220 0.522900 C\n0.332409 0.954220 0.022900 C\n0.832409 0.045780 0.477100 C\n0.520398 0.667270 0.716086 S\n0.020398 0.332730 0.783914 S\n0.479602 0.332730 0.283914 S\n0.979602 0.667270 0.216086 S\n0.648235 0.129491 0.828021 S\n0.148235 0.870509 0.671979 S\n0.351765 0.870509 0.171979 S\n0.851765 0.129491 0.328021 S\n0.378594 0.392037 0.597140 N\n0.878594 0.607963 0.902860 N\n0.621406 0.607963 0.402860 N\n0.121406 0.392037 0.097140 N\n0.399082 0.108314 0.725437 N\n0.899082 0.891686 0.774563 N\n0.600918 0.891686 0.274563 N\n0.100918 0.108314 0.225437 N\n0.578181 0.240558 0.571986 Cl\n0.078181 0.759442 0.928014 Cl\n0.421819 0.759442 0.428014 Cl\n0.921819 0.240558 0.071986 Cl\n0.367863 0.385387 0.845669 Cl\n0.867863 0.614613 0.654331 Cl\n0.632137 0.614613 0.154331 Cl\n0.132137 0.385387 0.345669 Cl\n0.553753 0.520545 0.678989 O\n0.053753 0.479455 0.821011 O\n0.446247 0.479455 0.321011 O\n0.946247 0.520545 0.178989 O\n0.558129 0.233617 0.834967 O\n0.058129 0.766383 0.665033 O\n0.441871 0.766383 0.165033 O\n0.941871 0.233617 0.334967 O\n0.314715 0.433104 0.534357 O\n0.814715 0.566896 0.965643 O\n0.685285 0.566896 0.465643 O\n0.185285 0.433104 0.034357 O\n0.444527 0.992788 0.775568 O\n0.944527 0.007212 0.724432 O\n0.555473 0.007212 0.224432 O\n0.055473 0.992788 0.275568 O\n0.314217 0.098970 0.689825 O\n0.814217 0.901030 0.810175 O\n0.685783 0.901030 0.310175 O\n0.185783 0.098970 0.189825 O\n",
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{
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"structure_string": "K4 Ho2 Mg1 Nb10 O30\n1.0\n0.000000 0.000000 3.945096\n12.996438 0.488257 0.000000\n0.488257 12.996438 0.000000\nK Ho Mg Nb O\n4 2 1 10 30\ndirect\n0.500000 0.235462 0.735462 K\n0.500000 0.820628 0.320628 K\n0.500000 0.347213 0.194944 K\n0.500000 0.694944 0.847213 K\n0.500000 0.998282 0.027701 Ho\n0.500000 0.527701 0.498282 Ho\n-0.000000 0.128977 0.628977 Mg\n0.000000 0.976621 0.476621 Nb\n-0.000000 0.515414 0.015414 Nb\n-0.000000 0.089930 0.210629 Nb\n0.000000 0.944193 0.784663 Nb\n-0.000000 0.796686 0.078016 Nb\n-0.000000 0.447368 0.730421 Nb\n-0.000000 0.230421 0.947368 Nb\n0.000000 0.578016 0.296686 Nb\n0.000000 0.710629 0.589930 Nb\n0.000000 0.284663 0.444193 Nb\n0.500000 0.080356 0.176978 O\n0.500000 0.922085 0.791901 O\n0.500000 0.812983 0.066225 O\n0.500000 0.435538 0.690174 O\n0.500000 0.190174 0.935538 O\n0.500000 0.566225 0.312984 O\n0.500000 0.676978 0.580356 O\n0.500000 0.291902 0.422085 O\n0.000000 0.709540 0.209540 O\n0.000000 0.314490 0.814490 O\n0.000000 0.775207 0.712841 O\n-0.000000 0.212841 0.275207 O\n0.500000 0.972633 0.472633 O\n0.500000 0.498657 0.998657 O\n-0.000000 0.098697 0.042498 O\n0.000000 0.905740 0.937807 O\n-0.000000 0.928722 0.137163 O\n0.000000 0.283959 0.592206 O\n-0.000000 0.092206 0.783959 O\n-0.000000 0.637163 0.428722 O\n0.000000 0.542498 0.598697 O\n-0.000000 0.437807 0.405740 O\n-0.000000 0.990478 0.322194 O\n-0.000000 0.978818 0.630421 O\n-0.000000 0.663044 0.000609 O\n-0.000000 0.528487 0.839068 O\n0.000000 0.339068 0.028487 O\n-0.000000 0.500609 0.163044 O\n-0.000000 0.822194 0.490478 O\n-0.000000 0.130421 0.478818 O\n",
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{
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"structure_string": "Ba3 Ti6 O15\n1.0\n1.984639 8.521719 0.000000\n-1.984639 8.521719 0.000000\n0.000000 2.134662 9.355053\nBa Ti O\n3 6 15\ndirect\n0.366805 0.369321 0.984050 Ba\n0.630679 0.633195 0.015950 Ba\n0.496668 0.503332 0.500000 Ba\n0.065856 0.011803 0.790583 Ti\n0.157174 0.175893 0.304389 Ti\n0.824107 0.842826 0.695611 Ti\n0.192194 0.220682 0.627401 Ti\n0.988197 0.934144 0.209417 Ti\n0.779318 0.807806 0.372599 Ti\n0.203261 0.217719 0.122654 O\n0.723814 0.747065 0.601044 O\n0.314063 0.336008 0.662702 O\n0.142619 0.162822 0.814017 O\n0.985745 0.014255 0.000000 O\n0.663992 0.685937 0.337298 O\n0.837178 0.857381 0.185983 O\n0.782281 0.796739 0.877346 O\n0.513691 0.556177 0.790988 O\n0.926469 0.958381 0.710660 O\n0.443823 0.486309 0.209012 O\n0.099399 0.117365 0.574836 O\n0.252935 0.276186 0.398956 O\n0.882635 0.900601 0.425164 O\n0.041619 0.073531 0.289340 O\n",
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"elements": [
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],
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"formula_full": "Ba3 Ti6 O15",
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},
{
"id": "mp-1074591",
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"structure_string": "Mg8 Si6\n1.0\n7.661976 0.025492 -2.995907\n-2.922028 6.031570 -3.096511\n0.022063 0.004644 5.955027\nMg Si\n8 6\ndirect\n0.119736 0.701119 0.600097 Mg\n0.899979 0.943465 0.328846 Mg\n0.493819 0.651511 0.647475 Mg\n0.600705 0.499255 0.121465 Mg\n0.792550 0.328547 0.494205 Mg\n0.324503 0.030207 0.461159 Mg\n0.781028 0.153526 0.883262 Mg\n0.195179 0.187354 0.033668 Mg\n0.171392 0.340595 0.560183 Si\n0.262974 0.575662 0.065445 Si\n0.865441 0.779326 0.768389 Si\n0.472647 0.056940 0.971532 Si\n0.968269 0.605255 0.053179 Si\n0.551671 0.897119 0.260924 Si\n",
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"density": 2.182141805495126,
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"volume": 276.19544904091066,
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"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
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},
{
"id": "mp-864619",
"created_at": "2022-09-04T14:43:13.738179Z",
"structure_string": "Yb4 Mg4 Si4\n1.0\n4.415976 0.000000 0.000000\n0.000000 7.448676 0.000000\n0.000000 0.000000 8.254500\nYb Mg Si\n4 4 4\ndirect\n0.250000 0.481352 0.180877 Yb\n0.250000 0.981352 0.319123 Yb\n0.750000 0.018648 0.680877 Yb\n0.750000 0.518648 0.819123 Yb\n0.750000 0.144798 0.064454 Mg\n0.750000 0.644798 0.435546 Mg\n0.250000 0.355202 0.564454 Mg\n0.250000 0.855202 0.935546 Mg\n0.750000 0.770144 0.114696 Si\n0.750000 0.270144 0.385304 Si\n0.250000 0.729856 0.614696 Si\n0.250000 0.229856 0.885304 Si\n",
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],
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"density": 5.514742045156951,
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"volume": 271.516708479167,
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"formula_full": "Yb4 Mg4 Si4",
"formula_reduced": "YbMgSi",
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"updated_at": "2021-11-28T01:36:08.224000Z",
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{
"id": "mp-6254",
"created_at": "2022-09-04T14:42:56.568167Z",
"structure_string": "Ba2 Tb1 Nb1 O6\n1.0\n-3.020497 3.020497 4.307178\n3.020497 -3.020497 4.307178\n3.020497 3.020497 -4.307178\nBa Tb Nb O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Nb\n0.702878 0.768251 0.471128 O\n0.768251 0.297122 0.065373 O\n0.231749 0.702878 0.934627 O\n0.297122 0.231749 0.528872 O\n0.263923 0.263923 0.000000 O\n0.736077 0.736077 0.000000 O\n",
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],
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"formula_full": "Ba2 Tb1 Nb1 O6",
"formula_reduced": "Ba2TbNbO6",
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{
"id": "mp-753912",
"created_at": "2022-09-04T14:42:49.423389Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n1.671859 -5.567558 0.000000\n1.671859 5.567558 0.000000\n0.000000 0.000000 11.034549\nCa Tb O\n2 4 8\ndirect\n0.889586 0.110414 0.250000 Ca\n0.110414 0.889586 0.750000 Ca\n0.632530 0.367470 0.425378 Tb\n0.632530 0.367470 0.074622 Tb\n0.367470 0.632530 0.574622 Tb\n0.367470 0.632530 0.925378 Tb\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.733651 0.266349 0.613205 O\n0.531627 0.468373 0.250000 O\n0.468373 0.531627 0.750000 O\n0.266349 0.733651 0.386795 O\n0.733651 0.266349 0.886795 O\n0.266349 0.733651 0.113205 O\n",
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"formula_full": "Ca2 Tb4 O8",
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]
}