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{
"id": "mp-1188629",
"created_at": "2022-09-04T14:40:24.312375Z",
"structure_string": "Ca1 V4 Pd3 O12\n1.0\n-3.766912 3.766912 3.766912\n3.766912 -3.766912 3.766912\n3.766912 3.766912 -3.766912\nCa V Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.181207 0.885474 0.704267 O\n0.818793 0.114526 0.295733 O\n0.818793 0.523060 0.704267 O\n0.181207 0.476940 0.295733 O\n0.885474 0.704267 0.181207 O\n0.114526 0.295733 0.818793 O\n0.523060 0.704267 0.818793 O\n0.476940 0.295733 0.181207 O\n0.704267 0.181207 0.885474 O\n0.295733 0.818793 0.114526 O\n0.704267 0.818793 0.523060 O\n0.295733 0.181207 0.476940 O\n",
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{
"id": "mp-758806",
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B\n0.371966 0.389686 0.429171 B\n0.128034 0.389686 0.929171 B\n0.100871 0.402967 0.411639 B\n0.399129 0.402967 0.911639 B\n0.171118 0.427786 0.519001 B\n0.328882 0.427786 0.019001 B\n0.296559 0.479336 0.491344 B\n0.203441 0.479336 0.991344 B\n0.683196 0.486784 0.076486 B\n0.816804 0.486784 0.576486 B\n0.311757 0.493649 0.366530 B\n0.188243 0.493649 0.866530 B\n0.811757 0.506351 0.133470 B\n0.688243 0.506351 0.633470 B\n0.183196 0.513216 0.423514 B\n0.316804 0.513216 0.923514 B\n0.703441 0.520664 0.508656 B\n0.796559 0.520664 0.008656 B\n0.671118 0.572214 0.980999 B\n0.828882 0.572214 0.480999 B\n0.600871 0.597033 0.088361 B\n0.899129 0.597033 0.588361 B\n0.628034 0.610314 0.570829 B\n0.871966 0.610314 0.070829 B\n0.785235 0.646927 0.977603 B\n0.714765 0.646927 0.477603 B\n0.671644 0.693280 0.153181 B\n0.828356 0.693280 0.653181 B\n0.666274 0.694039 0.027216 B\n0.833726 0.694039 0.527216 B\n0.710536 0.720511 0.582378 B\n0.789464 0.720511 0.082378 B\n0.210536 0.779489 0.582378 B\n0.289464 0.779489 0.082378 B\n0.166274 0.805961 0.027216 B\n0.333726 0.805961 0.527216 B\n0.171644 0.806720 0.153181 B\n0.328356 0.806720 0.653181 B\n0.285235 0.853073 0.977603 B\n0.214765 0.853073 0.477603 B\n0.128034 0.889686 0.570829 B\n0.371966 0.889686 0.070829 B\n0.100871 0.902967 0.088361 B\n0.399129 0.902967 0.588361 B\n0.171118 0.927786 0.980999 B\n0.328882 0.927786 0.480999 B\n0.203441 0.979336 0.508656 B\n0.296559 0.979336 0.008656 B\n0.816804 0.986784 0.923514 B\n0.683196 0.986784 0.423514 B\n0.188243 0.993649 0.633470 B\n0.311757 0.993649 0.133470 B\n0.672142 0.047291 0.291329 P\n0.827858 0.047291 0.791329 P\n0.821513 0.145438 0.296107 P\n0.678487 0.145438 0.796107 P\n0.321513 0.354562 0.296107 P\n0.178487 0.354562 0.796107 P\n0.172142 0.452709 0.291329 P\n0.327858 0.452709 0.791329 P\n0.672142 0.547291 0.208671 P\n0.827858 0.547291 0.708671 P\n0.678487 0.645438 0.703893 P\n0.821513 0.645438 0.203893 P\n0.178487 0.854562 0.703893 P\n0.321513 0.854562 0.203893 P\n0.172142 0.952709 0.208671 P\n0.327858 0.952709 0.708671 P\n0.159295 0.037243 0.458393 H\n0.340705 0.037243 0.958393 H\n0.623892 0.049118 0.589655 H\n0.876108 0.049118 0.089655 H\n0.145330 0.093557 0.076390 H\n0.354670 0.093557 0.576390 H\n0.507264 0.092502 0.403433 H\n0.992736 0.092502 0.903433 H\n0.966015 0.114480 0.433134 H\n0.533985 0.114480 0.933134 H\n0.679140 0.178421 0.095445 H\n0.820860 0.178421 0.595445 H\n0.173768 0.198842 0.914059 H\n0.326232 0.198842 0.414059 H\n0.116333 0.241142 0.508290 H\n0.383667 0.241142 0.008290 H\n0.616333 0.258858 0.508290 H\n0.883667 0.258858 0.008290 H\n0.826232 0.301158 0.414059 H\n0.673768 0.301158 0.914059 H\n0.179140 0.321579 0.095445 H\n0.320860 0.321579 0.595445 H\n0.466015 0.385520 0.433134 H\n0.033985 0.385520 0.933134 H\n0.007264 0.407498 0.403433 H\n0.492736 0.407498 0.903433 H\n0.645330 0.406443 0.076390 H\n0.854670 0.406443 0.576390 H\n0.376108 0.450882 0.089655 H\n0.123892 0.450882 0.589655 H\n0.659295 0.462757 0.458393 H\n0.840705 0.462757 0.958393 H\n0.159295 0.537243 0.041607 H\n0.340705 0.537243 0.541607 H\n0.623892 0.549118 0.910345 H\n0.876108 0.549118 0.410345 H\n0.145330 0.593557 0.423610 H\n0.354670 0.593557 0.923610 H\n0.507264 0.592502 0.096567 H\n0.992736 0.592502 0.596567 H\n0.533985 0.614480 0.566866 H\n0.966015 0.614480 0.066866 H\n0.820860 0.678421 0.904555 H\n0.679140 0.678421 0.404555 H\n0.173768 0.698842 0.585941 H\n0.326232 0.698842 0.085941 H\n0.116333 0.741142 0.991710 H\n0.383667 0.741142 0.491710 H\n0.616333 0.758858 0.991710 H\n0.883667 0.758858 0.491710 H\n0.673768 0.801158 0.585941 H\n0.826232 0.801158 0.085941 H\n0.320860 0.821579 0.904555 H\n0.179140 0.821579 0.404555 H\n0.033985 0.885520 0.566866 H\n0.466015 0.885520 0.066866 H\n0.007264 0.907498 0.096567 H\n0.492736 0.907498 0.596567 H\n0.854670 0.906443 0.923610 H\n0.645330 0.906443 0.423610 H\n0.123892 0.950882 0.910345 H\n0.376108 0.950882 0.410345 H\n0.659295 0.962757 0.041607 H\n0.840705 0.962757 0.541607 H\n0.387191 0.088427 0.189253 Cl\n0.112809 0.088427 0.689253 Cl\n0.106958 0.218532 0.272514 Cl\n0.393042 0.218532 0.772514 Cl\n0.606958 0.281468 0.272514 Cl\n0.893042 0.281468 0.772514 Cl\n0.887191 0.411573 0.189253 Cl\n0.612809 0.411573 0.689253 Cl\n0.387191 0.588427 0.310747 Cl\n0.112809 0.588427 0.810747 Cl\n0.106958 0.718532 0.227486 Cl\n0.393042 0.718532 0.727486 Cl\n0.606958 0.781468 0.227486 Cl\n0.893042 0.781468 0.727486 Cl\n0.612809 0.911573 0.810747 Cl\n0.887191 0.911573 0.310747 Cl\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:51.207000Z",
"spacegroup": 61
},
{
"id": "mp-1203060",
"created_at": "2022-09-04T14:40:24.322815Z",
"structure_string": "Sr4 Fe2 P6 O24\n1.0\n-4.574659 -5.902538 3.278933\n-4.574659 5.902538 3.278933\n0.044804 0.000000 -9.079654\nSr Fe P O\n4 2 6 24\ndirect\n0.664600 0.745770 0.300807 Sr\n0.254230 0.335400 0.199193 Sr\n0.335400 0.254230 0.699193 Sr\n0.745770 0.664600 0.800807 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.969128 0.030872 0.250000 P\n0.030872 0.969128 0.750000 P\n0.632534 0.249024 0.450763 P\n0.750976 0.367466 0.049237 P\n0.367466 0.750976 0.549237 P\n0.249024 0.632534 0.950763 P\n0.029467 0.234653 0.400133 O\n0.765347 0.970533 0.099867 O\n0.970533 0.765347 0.599867 O\n0.234653 0.029467 0.900133 O\n0.801046 0.420115 0.550511 O\n0.579885 0.198954 0.949489 O\n0.198954 0.579885 0.449489 O\n0.420115 0.801046 0.050511 O\n0.805741 0.466725 0.256173 O\n0.533275 0.194259 0.243827 O\n0.194259 0.533275 0.743827 O\n0.466725 0.805741 0.756173 O\n0.971617 0.887434 0.320287 O\n0.112566 0.028383 0.179713 O\n0.028383 0.112566 0.679713 O\n0.887434 0.971617 0.820287 O\n0.499406 0.319237 0.530202 O\n0.680763 0.500594 0.969798 O\n0.500594 0.680763 0.469798 O\n0.319237 0.499406 0.030202 O\n0.695648 0.083294 0.476025 O\n0.916706 0.304352 0.023974 O\n0.304352 0.916706 0.523975 O\n0.083294 0.695648 0.976025 O\n",
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{
"id": "mp-555420",
"created_at": "2022-09-04T14:40:24.329184Z",
"structure_string": "Na8 Li8 Ti24 O56\n1.0\n5.668051 -8.315018 0.000000\n5.668051 8.315018 0.000000\n0.000000 0.000000 11.544930\nNa Li Ti O\n8 8 24 56\ndirect\n0.380403 0.380403 0.124786 Na\n0.881071 0.881071 0.870576 Na\n0.618929 0.618929 0.370576 Na\n0.119597 0.119597 0.624786 Na\n0.619597 0.619597 0.875214 Na\n0.880403 0.880403 0.375214 Na\n0.118929 0.118929 0.129424 Na\n0.381071 0.381071 0.629424 Na\n0.566328 0.933463 0.874841 Li\n0.433463 0.066328 0.625158 Li\n0.566537 0.933672 0.374842 Li\n0.933672 0.566537 0.374842 Li\n0.433672 0.066537 0.125158 Li\n0.066537 0.433672 0.125158 Li\n0.066328 0.433463 0.625158 Li\n0.933463 0.566328 0.874842 Li\n0.250652 0.749348 0.000000 Ti\n0.768088 0.986117 0.625810 Ti\n0.731912 0.513883 0.125810 Ti\n0.485841 0.268103 0.376233 Ti\n0.268103 0.485841 0.376233 Ti\n0.249348 0.750652 0.500000 Ti\n0.768103 0.985841 0.123767 Ti\n0.750652 0.249348 0.500000 Ti\n0.731897 0.514159 0.623767 Ti\n0.513883 0.731912 0.125810 Ti\n0.250101 0.750101 0.750000 Ti\n0.750101 0.250101 0.750000 Ti\n0.486117 0.268088 0.874190 Ti\n0.749899 0.249899 0.250000 Ti\n0.013883 0.231912 0.374190 Ti\n0.249899 0.749899 0.250000 Ti\n0.268088 0.486117 0.874190 Ti\n0.749348 0.250652 0.000000 Ti\n0.985841 0.768103 0.123767 Ti\n0.231897 0.014159 0.876233 Ti\n0.514159 0.731897 0.623767 Ti\n0.014159 0.231897 0.876233 Ti\n0.231912 0.013883 0.374190 Ti\n0.986117 0.768088 0.625810 Ti\n0.379934 0.851850 0.125024 O\n0.367728 0.630977 0.749562 O\n0.356617 0.144089 0.263437 O\n0.620525 0.148089 0.374992 O\n0.648150 0.120066 0.625024 O\n0.631931 0.368069 0.500000 O\n0.879475 0.351911 0.874992 O\n0.379475 0.851911 0.625008 O\n0.132272 0.869023 0.249562 O\n0.143472 0.356651 0.986752 O\n0.143349 0.356528 0.486752 O\n0.084501 0.084501 0.374272 O\n0.856617 0.644089 0.236563 O\n0.355911 0.143383 0.763437 O\n0.630977 0.367728 0.749562 O\n0.148150 0.620066 0.874976 O\n0.415499 0.415499 0.874272 O\n0.869023 0.132272 0.249562 O\n0.148089 0.620525 0.374992 O\n0.856651 0.643472 0.513248 O\n0.632272 0.369023 0.250438 O\n0.368069 0.631931 0.500000 O\n0.915499 0.915499 0.625728 O\n0.131441 0.868559 0.500000 O\n0.369023 0.632272 0.250438 O\n0.131931 0.868069 0.000000 O\n0.643383 0.855911 0.736563 O\n0.368559 0.631441 0.000000 O\n0.856528 0.643349 0.013248 O\n0.084502 0.084502 0.875695 O\n0.851850 0.379934 0.125024 O\n0.143383 0.355911 0.763437 O\n0.879934 0.351850 0.374976 O\n0.120066 0.648150 0.625024 O\n0.351850 0.879934 0.374976 O\n0.120525 0.648089 0.125008 O\n0.356528 0.143349 0.486752 O\n0.415498 0.415498 0.375695 O\n0.868559 0.131441 0.500000 O\n0.867728 0.130977 0.750438 O\n0.584501 0.584501 0.125728 O\n0.144089 0.356617 0.263437 O\n0.643349 0.856528 0.013248 O\n0.644089 0.856617 0.236563 O\n0.356651 0.143472 0.986752 O\n0.851911 0.379475 0.625008 O\n0.584502 0.584502 0.624305 O\n0.631441 0.368559 0.000000 O\n0.868069 0.131931 0.000000 O\n0.855911 0.643383 0.736563 O\n0.648089 0.120525 0.125008 O\n0.130977 0.867728 0.750438 O\n0.351911 0.879475 0.874992 O\n0.915498 0.915498 0.124305 O\n0.643472 0.856651 0.513248 O\n0.620066 0.148150 0.874976 O\n",
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{
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"id": "mp-563013",
"created_at": "2022-09-04T14:40:24.333389Z",
"structure_string": "Yb6 Ce2 S12\n1.0\n4.171094 0.000000 0.000000\n0.000000 11.257950 0.000000\n0.000000 3.410449 10.889776\nYb Ce S\n6 2 12\ndirect\n0.250000 0.653478 0.952990 Yb\n0.250000 0.426622 0.675290 Yb\n0.750000 0.573378 0.324710 Yb\n0.250000 0.952936 0.151163 Yb\n0.750000 0.047064 0.848837 Yb\n0.750000 0.346522 0.047010 Yb\n0.750000 0.174583 0.471892 Ce\n0.250000 0.825417 0.528108 Ce\n0.250000 0.252166 0.280167 S\n0.750000 0.960150 0.393942 S\n0.750000 0.747834 0.719833 S\n0.250000 0.433014 0.897536 S\n0.750000 0.633621 0.605095 S\n0.750000 0.101948 0.067164 S\n0.750000 0.566986 0.102464 S\n0.250000 0.366379 0.394905 S\n0.250000 0.898052 0.932836 S\n0.250000 0.039850 0.606058 S\n0.250000 0.721770 0.339908 S\n0.750000 0.278230 0.660092 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Ce",
"S"
],
"chemical_system": "Ce-S-Yb",
"density": 5.530950424552054,
"density_atomic": 0.039111255415810245,
"volume": 511.36174963883275,
"volume_molar": 15.39746217802465,
"formula_full": "Yb6 Ce2 S12",
"formula_reduced": "Yb3CeS6",
"formula_anonymous": "AB3C6",
"energy": -110.52523661,
"energy_per_atom": -5.526261830499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.48923661,
"band_gap": 0.4427000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.065000Z",
"spacegroup": 11
}
]
}