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{
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{
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{
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"structure_string": "Zn2 Ni2 Ge4 O12\n1.0\n5.157264 -0.125367 1.007812\n1.197497 6.573995 0.614760\n-0.156444 -0.082489 6.707233\nZn Ni Ge O\n2 2 4 12\ndirect\n0.749870 0.262723 0.736969 Zn\n0.250113 0.737153 0.262763 Zn\n0.249655 0.092891 0.907457 Ni\n0.750123 0.907361 0.093027 Ni\n0.779102 0.392535 0.206666 Ge\n0.720820 0.793242 0.607502 Ge\n0.220746 0.607477 0.793203 Ge\n0.279106 0.206681 0.392517 Ge\n0.577466 0.292880 0.425467 O\n0.922468 0.574521 0.707066 O\n0.422560 0.707100 0.574479 O\n0.077469 0.425426 0.292906 O\n0.115881 0.136760 0.628895 O\n0.384187 0.371383 0.863127 O\n0.884398 0.863197 0.371327 O\n0.616042 0.628785 0.136770 O\n0.867482 0.201722 0.027801 O\n0.632377 0.971980 0.798309 O\n0.132485 0.798331 0.971959 O\n0.367651 0.027851 0.201791 O\n",
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{
"id": "mp-1040064",
"created_at": "2022-09-04T14:48:14.786195Z",
"structure_string": "Li1 Mg30 C1 O32\n1.0\n8.492166 0.000000 0.000000\n0.000000 8.492166 0.000000\n0.000000 0.000000 8.461339\nLi Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248572 0.000000 0.249339 Mg\n0.248572 0.000000 0.750661 Mg\n0.751428 0.000000 0.249339 Mg\n0.751428 0.000000 0.750661 Mg\n0.249737 0.500000 0.249444 Mg\n0.249737 0.500000 0.750556 Mg\n0.750263 0.500000 0.249444 Mg\n0.750263 0.500000 0.750556 Mg\n0.000000 0.248572 0.249339 Mg\n0.000000 0.248572 0.750661 Mg\n0.500000 0.249737 0.249444 Mg\n0.500000 0.249737 0.750556 Mg\n0.000000 0.751428 0.249339 Mg\n0.000000 0.751428 0.750661 Mg\n0.500000 0.750263 0.249444 Mg\n0.500000 0.750263 0.750556 Mg\n0.246761 0.246761 0.000000 Mg\n0.247782 0.247782 0.500000 Mg\n0.753239 0.246761 0.000000 Mg\n0.752218 0.247782 0.500000 Mg\n0.246761 0.753239 0.000000 Mg\n0.247782 0.752218 0.500000 Mg\n0.753239 0.753239 0.000000 Mg\n0.752218 0.752218 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.250404 0.000000 O\n0.000000 0.244549 0.500000 O\n0.500000 0.249834 0.000000 O\n0.500000 0.248066 0.500000 O\n0.000000 0.749596 0.000000 O\n0.000000 0.755451 0.500000 O\n0.500000 0.750166 0.000000 O\n0.500000 0.751934 0.500000 O\n0.248879 0.248879 0.250803 O\n0.248879 0.248879 0.749197 O\n0.751121 0.248879 0.250803 O\n0.751121 0.248879 0.749197 O\n0.248879 0.751121 0.250803 O\n0.248879 0.751121 0.749197 O\n0.751121 0.751121 0.250803 O\n0.751121 0.751121 0.749197 O\n0.000000 0.000000 0.285486 O\n0.000000 0.000000 0.714514 O\n0.500000 0.000000 0.252678 O\n0.500000 0.000000 0.747322 O\n0.000000 0.500000 0.252678 O\n0.000000 0.500000 0.747322 O\n0.500000 0.500000 0.251106 O\n0.500000 0.500000 0.748894 O\n0.250404 0.000000 0.000000 O\n0.244549 0.000000 0.500000 O\n0.749596 0.000000 0.000000 O\n0.755451 0.000000 0.500000 O\n0.249834 0.500000 0.000000 O\n0.248066 0.500000 0.500000 O\n0.750166 0.500000 0.000000 O\n0.751934 0.500000 0.500000 O\n",
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"formula_full": "Li1 Mg30 C1 O32",
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"spacegroup": 123
},
{
"id": "mp-1218428",
"created_at": "2022-09-04T14:48:14.424971Z",
"structure_string": "Sr6 Li2 Bi2 O12\n1.0\n5.051336 4.834465 0.000000\n-5.051336 4.834465 0.000000\n0.000000 0.408390 6.978745\nSr Li Bi O\n6 2 2 12\ndirect\n0.896870 0.748232 0.396746 Sr\n0.250282 0.099433 0.099656 Sr\n0.599076 0.400987 0.748569 Sr\n0.748232 0.896870 0.896746 Sr\n0.400987 0.599076 0.248569 Sr\n0.099433 0.250282 0.599656 Sr\n0.228043 0.749950 0.727911 Li\n0.749950 0.228043 0.227911 Li\n0.500296 0.000661 0.500956 Bi\n0.000661 0.500296 0.000956 Bi\n0.207960 0.916752 0.454972 O\n0.421637 0.051676 0.791532 O\n0.548885 0.708192 0.576434 O\n0.916752 0.207960 0.954972 O\n0.708192 0.548885 0.076434 O\n0.051676 0.421637 0.291532 O\n0.792646 0.076579 0.548982 O\n0.582143 0.955331 0.207870 O\n0.447992 0.290577 0.420572 O\n0.076579 0.792646 0.048982 O\n0.290577 0.447992 0.920572 O\n0.955331 0.582143 0.707870 O\n",
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{
"id": "mp-553970",
"created_at": "2022-09-04T14:48:14.441053Z",
"structure_string": "Cs4 Ge4 Bi4 S16\n1.0\n7.031096 0.000000 0.000000\n0.000000 6.703227 0.000000\n0.000000 6.313147 18.124055\nCs Ge Bi S\n4 4 4 16\ndirect\n0.744919 0.705851 0.035316 Cs\n0.255081 0.294149 0.964684 Cs\n0.755081 0.705851 0.535316 Cs\n0.244919 0.294149 0.464684 Cs\n0.721719 0.198690 0.837990 Ge\n0.778281 0.198690 0.337990 Ge\n0.221719 0.801310 0.662010 Ge\n0.278281 0.801310 0.162010 Ge\n0.193415 0.239121 0.224380 Bi\n0.693415 0.760879 0.275620 Bi\n0.806585 0.760879 0.775620 Bi\n0.306585 0.239121 0.724380 Bi\n0.524113 0.019706 0.138568 S\n0.744869 0.408311 0.405981 S\n0.980879 0.996316 0.848455 S\n0.839378 0.409664 0.221214 S\n0.975887 0.019706 0.638568 S\n0.244869 0.591689 0.094019 S\n0.755131 0.408311 0.905981 S\n0.339378 0.590336 0.278786 S\n0.255131 0.591689 0.594019 S\n0.475887 0.980294 0.861432 S\n0.660622 0.409664 0.721214 S\n0.160622 0.590336 0.778786 S\n0.024113 0.980294 0.361432 S\n0.019121 0.003684 0.151545 S\n0.519121 0.996316 0.348455 S\n0.480879 0.003684 0.651545 S\n",
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{
"id": "mp-1228833",
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"structure_string": "B6 H12 C6 N6\n1.0\n-0.156501 -0.095444 5.148625\n-3.006295 -8.119694 -1.725630\n10.599495 0.248909 -1.036945\nB H C N\n6 12 6 6\ndirect\n0.362373 0.162877 0.403006 B\n0.637627 0.837123 0.596994 B\n0.355516 0.174419 0.911927 B\n0.644484 0.825581 0.088073 B\n0.000914 0.474538 0.241576 B\n0.999086 0.525462 0.758424 B\n0.910505 0.566968 0.328681 H\n0.089495 0.433032 0.671319 H\n0.557381 0.244097 0.491055 H\n0.442619 0.755903 0.508945 H\n0.170752 0.553522 0.205889 H\n0.829248 0.446478 0.794111 H\n0.194173 0.098863 0.955231 H\n0.805827 0.901137 0.044769 H\n0.203165 0.086456 0.446104 H\n0.796835 0.913544 0.553896 H\n0.253393 0.264792 0.868655 H\n0.746607 0.735208 0.131345 H\n0.131652 0.359892 0.303081 C\n0.868348 0.640108 0.696919 C\n0.597566 0.284239 0.031898 C\n0.402434 0.715761 0.968102 C\n0.462647 0.037413 0.285395 C\n0.537353 0.962587 0.714605 C\n0.541287 0.944548 0.200620 N\n0.458713 0.055452 0.799380 N\n0.232019 0.275993 0.347758 N\n0.767981 0.724007 0.652242 N\n0.772481 0.367056 0.122495 N\n0.227519 0.632944 0.877505 N\n",
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"formula_full": "B6 H12 C6 N6",
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{
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{
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"structure_string": "Cs2 Sn4 Cl10\n1.0\n-4.118394 4.118394 7.755272\n4.118394 -4.118394 7.755272\n4.118394 4.118394 -7.755272\nCs Sn Cl\n2 4 10\ndirect\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.681836 0.181836 0.863672 Sn\n0.181836 0.318164 0.500000 Sn\n0.818164 0.681836 0.500000 Sn\n0.318164 0.818164 0.136328 Sn\n0.957012 0.457012 0.170586 Cl\n0.713574 0.213574 0.170586 Cl\n0.042988 0.542988 0.829414 Cl\n0.542988 0.713574 0.500000 Cl\n0.213574 0.042988 0.500000 Cl\n0.457012 0.286426 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.286426 0.786426 0.829414 Cl\n0.786426 0.957012 0.500000 Cl\n",
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{
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"structure_string": "Sn2 Ge5 Sb2 Te10\n1.0\n-3.037164 -3.037164 0.000000\n0.000000 3.037164 -3.037164\n19.826950 -22.864114 -22.864114\nSn Ge Sb Te\n2 5 2 10\ndirect\n0.907023 0.953512 0.139465 Sn\n0.502927 0.251463 0.245610 Sn\n0.294955 0.147477 0.557568 Ge\n0.895980 0.447990 0.656030 Ge\n0.496023 0.748012 0.755965 Ge\n0.095795 0.047897 0.856308 Ge\n0.694820 0.347410 0.957770 Ge\n0.100241 0.550121 0.349638 Sb\n0.696603 0.848301 0.455096 Sb\n0.404165 0.702083 0.893752 Te\n0.204255 0.102128 0.693617 Te\n0.804317 0.402158 0.793525 Te\n0.999404 0.499702 0.500894 Te\n0.603204 0.801602 0.595195 Te\n0.398816 0.199408 0.401775 Te\n0.198366 0.599183 0.202451 Te\n0.797474 0.898737 0.303789 Te\n0.003587 0.001794 0.994619 Te\n0.602045 0.301023 0.096932 Te\n",
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Sn-Te",
"density": 5.821972495264029,
"density_atomic": 0.03142028449580917,
"volume": 604.7049001906464,
"volume_molar": 19.166410669525387,
"formula_full": "Sn2 Ge5 Sb2 Te10",
"formula_reduced": "Sn2Ge5(SbTe5)2",
"formula_anonymous": "A2B2C5D10",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.123000Z",
"spacegroup": 160
},
{
"id": "mp-1191883",
"created_at": "2022-09-04T14:48:14.449377Z",
"structure_string": "Li12 Tl12\n1.0\n6.349505 5.345645 0.000000\n-6.349505 5.345645 0.000000\n0.000000 0.000000 8.132987\nLi Tl\n12 12\ndirect\n0.096086 0.596086 0.750000 Li\n0.403914 0.903914 0.250000 Li\n0.903914 0.403914 0.250000 Li\n0.596086 0.096086 0.750000 Li\n0.656629 0.343371 0.500000 Li\n0.156629 0.843371 0.000000 Li\n0.343371 0.656629 0.500000 Li\n0.843371 0.156629 0.000000 Li\n0.318982 0.318982 0.393136 Li\n0.681018 0.681018 0.606864 Li\n0.181018 0.181018 0.893136 Li\n0.818982 0.818982 0.106864 Li\n0.004521 0.287967 0.589290 Tl\n0.712033 0.995479 0.410710 Tl\n0.212033 0.495479 0.089290 Tl\n0.504521 0.787967 0.910710 Tl\n0.995479 0.712033 0.410710 Tl\n0.287967 0.004521 0.589290 Tl\n0.787967 0.504521 0.910710 Tl\n0.495479 0.212033 0.089290 Tl\n0.919703 0.919703 0.759794 Tl\n0.080297 0.080297 0.240206 Tl\n0.580297 0.580297 0.259794 Tl\n0.419703 0.419703 0.740206 Tl\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Li-Tl",
"density": 7.62710499704962,
"density_atomic": 0.043470154543897827,
"volume": 552.1029371028318,
"volume_molar": 13.8535066718445,
"formula_full": "Li12 Tl12",
"formula_reduced": "LiTl",
"formula_anonymous": "AB",
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"energy_per_atom": -2.2746154804166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -54.59077153,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:33.816000Z",
"spacegroup": 64
},
{
"id": "mp-1222224",
"created_at": "2022-09-04T14:48:14.454160Z",
"structure_string": "Mg1 Ti1 Nb2 Pb4 O12\n1.0\n5.779010 0.000000 0.000000\n0.000000 5.876676 0.000000\n0.000000 0.000000 8.038076\nMg Ti Nb Pb O\n1 1 2 4 12\ndirect\n0.000000 0.491636 0.000000 Mg\n0.500000 0.015222 0.500000 Ti\n0.500000 0.986587 0.000000 Nb\n0.000000 0.513832 0.500000 Nb\n0.000000 0.041622 0.757968 Pb\n0.500000 0.532640 0.768031 Pb\n0.000000 0.041622 0.242032 Pb\n0.500000 0.532640 0.231969 Pb\n0.000000 0.444468 0.740572 O\n0.500000 0.963080 0.745479 O\n0.000000 0.444468 0.259428 O\n0.500000 0.963080 0.254521 O\n0.731567 0.718595 0.000000 O\n0.248286 0.210097 0.000000 O\n0.745604 0.717380 0.500000 O\n0.251818 0.209433 0.500000 O\n0.268433 0.718595 0.000000 O\n0.751714 0.210097 0.000000 O\n0.254396 0.717380 0.500000 O\n0.748182 0.209433 0.500000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ti",
"Nb",
"Pb",
"O"
],
"chemical_system": "Mg-Nb-O-Pb-Ti",
"density": 7.7786960642558665,
"density_atomic": 0.0732643488745537,
"volume": 272.9840680662411,
"volume_molar": 8.219742415661624,
"formula_full": "Mg1 Ti1 Nb2 Pb4 O12",
"formula_reduced": "MgTiNb2(PbO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -154.24926417,
"energy_per_atom": -7.7124632085,
"energy_above_hull": null,
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"band_gap": 2.4839,
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"total_magnetization": 6.41e-05,
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"updated_at": "2021-11-28T01:38:48.316000Z",
"spacegroup": 25
}
]
}