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{
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{
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{
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"structure_string": "La2 Mg2 Cr2 Fe2 O12\n1.0\n5.498427 0.000000 0.000000\n0.000000 5.349087 0.000000\n0.000000 5.317198 7.629107\nLa Mg Cr Fe O\n2 2 2 2 12\ndirect\n0.284077 0.238681 0.751337 La\n0.715923 0.238681 0.251337 La\n0.805421 0.781146 0.749049 Mg\n0.194579 0.781146 0.249049 Mg\n0.754546 0.496608 0.503266 Cr\n0.245454 0.496608 0.003266 Cr\n0.746943 0.999272 0.999369 Fe\n0.253057 0.999272 0.499369 Fe\n0.268701 0.387294 0.242148 O\n0.448119 0.135072 0.059481 O\n0.457909 0.745766 0.441674 O\n0.542091 0.745766 0.941674 O\n0.551881 0.135072 0.559481 O\n0.731299 0.387294 0.742148 O\n0.791793 0.666460 0.256332 O\n0.983355 0.826396 0.444056 O\n0.986607 0.223304 0.053288 O\n0.013393 0.223304 0.553288 O\n0.016645 0.826396 0.944056 O\n0.208207 0.666460 0.756332 O\n",
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"formula_full": "La2 Mg2 Cr2 Fe2 O12",
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{
"id": "mp-1194706",
"created_at": "2022-09-04T14:45:22.656679Z",
"structure_string": "Rb4 Y4 Te8 O24\n1.0\n6.144592 0.000000 0.000000\n0.000000 8.813867 0.000000\n0.000000 0.000000 14.004415\nRb Y Te O\n4 4 8 24\ndirect\n0.250000 0.006036 0.634430 Rb\n0.250000 0.493964 0.134430 Rb\n0.750000 0.993964 0.365570 Rb\n0.750000 0.506036 0.865570 Rb\n0.250000 0.788415 0.907595 Y\n0.250000 0.711585 0.407595 Y\n0.750000 0.211585 0.092405 Y\n0.750000 0.288415 0.592405 Y\n0.750000 0.004514 0.804654 Te\n0.750000 0.495486 0.304654 Te\n0.250000 0.995486 0.195346 Te\n0.250000 0.504514 0.695346 Te\n0.750000 0.716523 0.576256 Te\n0.750000 0.783477 0.076256 Te\n0.250000 0.283477 0.423744 Te\n0.250000 0.216523 0.923744 Te\n0.987262 0.868088 0.801913 O\n0.512738 0.631912 0.301913 O\n0.487262 0.131912 0.198087 O\n0.012738 0.368088 0.698087 O\n0.012738 0.131912 0.198087 O\n0.487262 0.368088 0.698087 O\n0.512738 0.868088 0.801913 O\n0.987262 0.631912 0.301913 O\n0.750000 0.058519 0.673318 O\n0.750000 0.441481 0.173318 O\n0.250000 0.941481 0.326682 O\n0.250000 0.558519 0.826682 O\n0.987292 0.800030 0.508298 O\n0.512708 0.699970 0.008298 O\n0.487292 0.199970 0.491702 O\n0.012708 0.300030 0.991702 O\n0.012708 0.199970 0.491702 O\n0.487292 0.300030 0.991702 O\n0.512708 0.800030 0.508298 O\n0.987292 0.699970 0.008298 O\n0.750000 0.520245 0.523236 O\n0.750000 0.979755 0.023236 O\n0.250000 0.479755 0.476764 O\n0.250000 0.020245 0.976764 O\n",
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{
"id": "mp-567768",
"created_at": "2022-09-04T14:45:22.681638Z",
"structure_string": "Yb2 Cu2 Ge2\n1.0\n2.152454 -3.728160 0.000000\n2.152454 3.728160 0.000000\n0.000000 0.000000 7.041263\nYb Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.997518 Yb\n0.000000 0.000000 0.497518 Yb\n0.666667 0.333333 0.238673 Cu\n0.333333 0.666667 0.738673 Cu\n0.666667 0.333333 0.750909 Ge\n0.333333 0.666667 0.250909 Ge\n",
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{
"id": "mp-865218",
"created_at": "2022-09-04T14:45:22.691592Z",
"structure_string": "Yb1 Ti1 O3\n1.0\n3.853081 0.000000 0.000000\n0.000000 3.853081 0.000000\n0.000000 0.000000 3.853081\nYb Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1042026",
"created_at": "2022-09-04T14:45:22.705356Z",
"structure_string": "Mg4 Mn4 P8 O28\n1.0\n-3.450430 6.218409 0.598135\n-5.378683 0.136699 7.134110\n5.658219 -0.038874 7.764111\nMg Mn P O\n4 4 8 28\ndirect\n0.653874 0.832200 0.816695 Mg\n0.653915 0.332245 0.316687 Mg\n0.346146 0.667780 0.683310 Mg\n0.346094 0.167749 0.183322 Mg\n0.158554 0.379306 0.807943 Mn\n0.841432 0.120685 0.692059 Mn\n0.158534 0.878966 0.307835 Mn\n0.841428 0.621064 0.192181 Mn\n0.684604 0.602804 0.485657 P\n0.684512 0.102776 0.985621 P\n0.315394 0.897198 0.014339 P\n0.315490 0.397233 0.514374 P\n0.196896 0.097610 0.516149 P\n0.196885 0.597608 0.016242 P\n0.803110 0.402383 0.983849 P\n0.803119 0.902383 0.483763 P\n0.682424 0.051109 0.845804 O\n0.682624 0.551025 0.345906 O\n0.317570 0.448883 0.654199 O\n0.317372 0.948981 0.154089 O\n0.862568 0.458308 0.638855 O\n0.862421 0.958078 0.138788 O\n0.137436 0.041696 0.861138 O\n0.137583 0.541945 0.361213 O\n0.459050 0.677047 0.496403 O\n0.458975 0.177067 0.996394 O\n0.540950 0.822957 0.003595 O\n0.541033 0.322949 0.503608 O\n0.651476 0.582976 0.845560 O\n0.651520 0.083009 0.345530 O\n0.348537 0.917021 0.654441 O\n0.348499 0.416984 0.154477 O\n0.222120 0.099037 0.361078 O\n0.222098 0.599142 0.861133 O\n0.777860 0.400952 0.138915 O\n0.777885 0.900849 0.638865 O\n0.268424 0.229937 0.566673 O\n0.268546 0.729808 0.066893 O\n0.731572 0.270072 0.933291 O\n0.731441 0.770202 0.433092 O\n0.042096 0.833477 0.499306 O\n0.042069 0.333532 0.999343 O\n0.957914 0.666503 0.000715 O\n0.957938 0.166459 0.500668 O\n",
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{
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"structure_string": "Sm3 In3 Ir3\n1.0\n3.791071 -6.566327 0.000000\n3.791071 6.566327 0.000000\n0.000000 0.000000 4.048900\nSm In Ir\n3 3 3\ndirect\n0.591915 0.591915 0.000000 Sm\n0.408085 0.000000 0.000000 Sm\n0.000000 0.408085 0.000000 Sm\n0.000000 0.746399 0.500000 In\n0.253601 0.253601 0.500000 In\n0.746399 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.500000 Ir\n0.333333 0.666667 0.500000 Ir\n",
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{
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"structure_string": "Li8 Zn4 Cl16\n1.0\n6.147668 0.000000 0.000000\n0.000000 7.486875 0.000000\n0.000000 0.000000 12.909836\nLi Zn Cl\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.004146 0.750000 0.269571 Li\n0.504146 0.250000 0.230429 Li\n0.995854 0.250000 0.730429 Li\n0.495854 0.750000 0.769571 Li\n0.582133 0.750000 0.089086 Zn\n0.917867 0.750000 0.589086 Zn\n0.417867 0.250000 0.910914 Zn\n0.082133 0.250000 0.410914 Zn\n0.751701 0.991594 0.665648 Cl\n0.248299 0.491594 0.334352 Cl\n0.748299 0.508406 0.165648 Cl\n0.785176 0.250000 0.910630 Cl\n0.214824 0.750000 0.089370 Cl\n0.714824 0.250000 0.410630 Cl\n0.246294 0.250000 0.572622 Cl\n0.285176 0.750000 0.589370 Cl\n0.753706 0.750000 0.427378 Cl\n0.253706 0.250000 0.072622 Cl\n0.751701 0.508406 0.665648 Cl\n0.746294 0.750000 0.927378 Cl\n0.748299 0.991594 0.165648 Cl\n0.248299 0.008406 0.334352 Cl\n0.251701 0.491594 0.834352 Cl\n0.251701 0.008406 0.834352 Cl\n",
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{
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"structure_string": "Lu1 Sc1 B2 O6\n1.0\n5.456948 -2.428136 0.000000\n5.456948 2.428136 0.000000\n4.376519 0.000000 4.064506\nLu Sc B O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.253287 0.253287 0.253287 B\n0.746713 0.746713 0.746713 B\n0.543178 0.972248 0.240542 O\n0.240542 0.543178 0.972248 O\n0.972248 0.240542 0.543178 O\n0.759458 0.456822 0.027752 O\n0.027752 0.759458 0.456822 O\n0.456822 0.027752 0.759458 O\n",
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{
"id": "mp-642227",
"created_at": "2022-09-04T14:45:22.786095Z",
"structure_string": "Sb16 Pb10 S34\n1.0\n5.984930 6.855826 0.000000\n-5.984930 6.855826 0.000000\n0.000000 5.653757 19.693630\nSb Pb S\n16 10 34\ndirect\n0.183248 0.792767 0.029875 Sb\n0.082886 0.461796 0.413322 Sb\n0.207233 0.816752 0.470125 Sb\n0.922920 0.171706 0.332071 Sb\n0.512983 0.477557 0.400228 Sb\n0.522443 0.487017 0.099772 Sb\n0.816752 0.207233 0.970125 Sb\n0.917114 0.538204 0.586678 Sb\n0.477557 0.512983 0.900228 Sb\n0.487017 0.522443 0.599772 Sb\n0.538204 0.917114 0.086678 Sb\n0.461796 0.082886 0.913322 Sb\n0.077080 0.828294 0.667929 Sb\n0.792767 0.183248 0.529875 Sb\n0.828294 0.077080 0.167929 Sb\n0.171706 0.922920 0.832071 Sb\n0.823684 0.176316 0.750000 Pb\n0.151954 0.325601 0.048901 Pb\n0.176316 0.823684 0.250000 Pb\n0.325601 0.151954 0.548901 Pb\n0.605808 0.861433 0.675998 Pb\n0.138567 0.394192 0.824002 Pb\n0.848046 0.674399 0.951099 Pb\n0.861433 0.605808 0.175998 Pb\n0.674399 0.848046 0.451099 Pb\n0.394192 0.138567 0.324002 Pb\n0.103061 0.157042 0.940604 S\n0.312840 0.465474 0.324071 S\n0.138681 0.151599 0.745697 S\n0.970320 0.252768 0.602506 S\n0.559530 0.183199 0.436059 S\n0.551983 0.085611 0.169264 S\n0.534526 0.687160 0.175929 S\n0.816801 0.440470 0.063941 S\n0.157042 0.103061 0.440604 S\n0.151599 0.138681 0.245697 S\n0.848401 0.861319 0.754303 S\n0.448017 0.914389 0.830736 S\n0.428791 0.806731 0.377065 S\n0.691340 0.521411 0.498177 S\n0.308660 0.478589 0.501823 S\n0.914389 0.448017 0.330736 S\n0.193269 0.571209 0.122935 S\n0.478589 0.308660 0.001823 S\n0.742251 0.257749 0.250000 S\n0.521411 0.691340 0.998177 S\n0.465474 0.312840 0.824071 S\n0.440470 0.816801 0.563941 S\n0.896939 0.842958 0.059396 S\n0.842958 0.896939 0.559396 S\n0.806731 0.428791 0.877065 S\n0.687160 0.534526 0.675929 S\n0.252768 0.970320 0.102506 S\n0.029680 0.747232 0.397494 S\n0.747232 0.029680 0.897494 S\n0.183199 0.559530 0.936059 S\n0.571209 0.193269 0.622935 S\n0.257749 0.742251 0.750000 S\n0.861319 0.848401 0.254303 S\n0.085611 0.551983 0.669264 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.250816128920025,
"density_atomic": 0.03712586819838363,
"volume": 1616.1238217888263,
"volume_molar": 16.220875234002445,
"formula_full": "Sb16 Pb10 S34",
"formula_reduced": "Sb8Pb5S17",
"formula_anonymous": "A5B8C17",
"energy": -281.66592233,
"energy_per_atom": -4.694432038833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.56392233,
"band_gap": 1.3624999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.911000Z",
"spacegroup": 15
},
{
"id": "mp-759028",
"created_at": "2022-09-04T14:45:22.679890Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n11.308854 0.000000 0.000000\n0.000000 6.787039 0.000000\n0.000000 2.352833 8.813074\nLi Sb P O\n6 6 8 32\ndirect\n0.596015 0.675179 0.084395 Li\n0.889530 0.180472 0.080322 Li\n0.199451 0.082433 0.348157 Li\n0.699451 0.917567 0.651843 Li\n0.096015 0.324821 0.915605 Li\n0.389530 0.819528 0.919678 Li\n0.886746 0.609922 0.261586 Sb\n0.612305 0.082466 0.291591 Sb\n0.318278 0.635104 0.325438 Sb\n0.818278 0.364896 0.674562 Sb\n0.386746 0.390078 0.738414 Sb\n0.112305 0.917534 0.708409 Sb\n0.368655 0.356434 0.114494 P\n0.116769 0.865022 0.082664 P\n0.596837 0.519571 0.405679 P\n0.915342 0.083504 0.390054 P\n0.096837 0.480429 0.594321 P\n0.415342 0.916496 0.609946 P\n0.868655 0.643566 0.885506 P\n0.616769 0.134978 0.917336 P\n0.434622 0.561337 0.078939 O\n0.806535 0.683355 0.028075 O\n0.044176 0.058453 0.035476 O\n0.693383 0.176421 0.047805 O\n0.041002 0.666066 0.148272 O\n0.270807 0.370373 0.235602 O\n0.448648 0.167614 0.190612 O\n0.639359 0.390506 0.296173 O\n0.933054 0.295763 0.270360 O\n0.201463 0.876004 0.218531 O\n0.874822 0.941319 0.289665 O\n0.578768 0.733553 0.296940 O\n0.196040 0.474198 0.477186 O\n0.481115 0.436402 0.490017 O\n0.318398 0.901517 0.492693 O\n0.981115 0.563598 0.509983 O\n0.037882 0.016186 0.466472 O\n0.696040 0.525802 0.522814 O\n0.537882 0.983814 0.533528 O\n0.818398 0.098483 0.507307 O\n0.433054 0.704237 0.729640 O\n0.139359 0.609494 0.703827 O\n0.770807 0.629627 0.764398 O\n0.078768 0.266447 0.703060 O\n0.374822 0.058681 0.710335 O\n0.541002 0.333934 0.851728 O\n0.701463 0.123996 0.781469 O\n0.948648 0.832386 0.809388 O\n0.306535 0.316645 0.971925 O\n0.934622 0.438663 0.921061 O\n0.193383 0.823579 0.952195 O\n0.544176 0.941547 0.964524 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.7607542448772833,
"density_atomic": 0.07687355844958808,
"volume": 676.4354486608084,
"volume_molar": 7.833825936325272,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -364.14739114,
"energy_per_atom": -7.002834445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.16339114,
"band_gap": 3.232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.707000Z",
"spacegroup": 4
}
]
}