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{
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{
"id": "mp-1213028",
"created_at": "2022-09-04T14:40:24.331695Z",
"structure_string": "Er1 Mn6 Sn4 Ge2\n1.0\n-2.673210 -4.630136 0.000000\n-2.673210 4.630136 0.000000\n0.000000 0.000000 -8.664624\nEr Mn Sn Ge\n1 6 4 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.767542 Mn\n0.500000 0.500000 0.232458 Mn\n0.000000 0.500000 0.767542 Mn\n0.000000 0.500000 0.232458 Mn\n0.500000 0.000000 0.767542 Mn\n0.500000 0.000000 0.232458 Mn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666769 Sn\n0.000000 0.000000 0.333231 Sn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Er-Ge-Mn-Sn",
"density": 8.647658991509918,
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"formula_full": "Er1 Mn6 Sn4 Ge2",
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"updated_at": "2021-11-28T01:34:53.911000Z",
"spacegroup": 191
},
{
"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",
"nsites": 96,
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"elements": [
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"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.485530520733132,
"density_atomic": 0.08821714335739331,
"volume": 1088.2238570237541,
"volume_molar": 6.826497130611627,
"formula_full": "Na8 Li8 Ti24 O56",
"formula_reduced": "NaLiTi3O7",
"formula_anonymous": "ABC3D7",
"energy": -800.57234393,
"energy_per_atom": -8.339295249270833,
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"energy_uncorrected": -762.10034393,
"band_gap": 2.4727,
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"updated_at": "2021-11-28T01:34:52.254000Z",
"spacegroup": 64
},
{
"id": "mp-1227405",
"created_at": "2022-09-04T14:40:24.325225Z",
"structure_string": "Ca4 Nd2 Ta2 O12\n1.0\n5.659238 0.000000 -0.023065\n0.000000 5.936047 0.000000\n0.002489 0.000000 8.208164\nCa Nd Ta O\n4 2 2 12\ndirect\n0.999311 0.997047 0.499537 Ca\n0.499311 0.502953 0.999537 Ca\n0.514022 0.945396 0.244811 Ca\n0.014022 0.554604 0.744811 Ca\n0.484975 0.056646 0.755508 Nd\n0.984975 0.443354 0.255508 Nd\n0.499813 0.501022 0.501360 Ta\n0.999813 0.998978 0.001360 Ta\n0.379628 0.556834 0.270747 O\n0.879628 0.943166 0.770747 O\n0.615861 0.442460 0.729311 O\n0.115861 0.057540 0.229311 O\n0.832038 0.714054 0.072129 O\n0.332038 0.785946 0.572129 O\n0.172141 0.281111 0.928586 O\n0.672141 0.218889 0.428586 O\n0.792093 0.675011 0.446161 O\n0.292093 0.824989 0.946161 O\n0.210118 0.322151 0.551849 O\n0.710118 0.177849 0.051849 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Ta",
"O"
],
"chemical_system": "Ca-Nd-O-Ta",
"density": 6.038256722263443,
"density_atomic": 0.07253174804856484,
"volume": 275.7413207056401,
"volume_molar": 8.302765233188335,
"formula_full": "Ca4 Nd2 Ta2 O12",
"formula_reduced": "Ca2NdTaO6",
"formula_anonymous": "ABC2D6",
"energy": -171.94685755,
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"updated_at": "2021-11-28T01:34:54.175000Z",
"spacegroup": 7
},
{
"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",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Fe-O-P-Sr",
"density": 3.507276343659572,
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"volume": 488.605149224626,
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"formula_full": "Sr4 Fe2 P6 O24",
"formula_reduced": "Sr2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -270.94963181,
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"updated_at": "2021-11-28T01:35:04.410000Z",
"spacegroup": 15
},
{
"id": "mp-758806",
"created_at": "2022-09-04T14:40:24.319990Z",
"structure_string": "B80 P16 H64 Cl16\n1.0\n12.672293 0.000000 0.000000\n0.000000 13.614571 0.000000\n0.000000 0.000000 13.947524\nB P H Cl\n80 16 64 16\ndirect\n0.811757 0.006351 0.366530 B\n0.688243 0.006351 0.866530 B\n0.183196 0.013216 0.076486 B\n0.316804 0.013216 0.576486 B\n0.796559 0.020664 0.491344 B\n0.703441 0.020664 0.991344 B\n0.828882 0.072214 0.019001 B\n0.671118 0.072214 0.519001 B\n0.600871 0.097033 0.411639 B\n0.899129 0.097033 0.911639 B\n0.871966 0.110314 0.429171 B\n0.628034 0.110314 0.929171 B\n0.714765 0.146927 0.022397 B\n0.785235 0.146927 0.522397 B\n0.671644 0.193280 0.346819 B\n0.828356 0.193280 0.846819 B\n0.666274 0.194039 0.472784 B\n0.833726 0.194039 0.972784 B\n0.789464 0.220511 0.417622 B\n0.710536 0.220511 0.917622 B\n0.289464 0.279489 0.417622 B\n0.210536 0.279489 0.917622 B\n0.166274 0.305961 0.472784 B\n0.333726 0.305961 0.972784 B\n0.171644 0.306720 0.346819 B\n0.328356 0.306720 0.846819 B\n0.285235 0.353073 0.522397 B\n0.214765 0.353073 0.022397 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",
"nsites": 176,
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"elements": [
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"Cl"
],
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"density": 1.3747676800356254,
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"volume": 2406.33608838521,
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"formula_full": "B80 P16 H64 Cl16",
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"energy": -930.6917449799998,
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