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{
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"results": [
{
"id": "mp-1235768",
"created_at": "2022-09-04T14:41:18.773816Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.251701 -0.156543 0.395256\n-3.261066 5.334494 -0.395589\n0.937768 -0.541750 14.956773\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.308356 0.691846 0.360828 Ba\n0.337203 0.662942 0.783338 Ba\n0.693330 0.306765 0.632931 Ba\n0.614543 0.385715 0.902390 Ba\n0.342335 0.658630 0.083723 Ba\n0.655760 0.345067 0.212269 Ba\n0.803668 0.198805 0.001863 Li\n0.984893 0.015344 0.812669 Nb\n0.016819 0.983647 0.183622 Nb\n0.018030 0.982639 0.000992 Ir\n0.677955 0.322912 0.424270 Cl\n0.319116 0.680902 0.575509 Cl\n0.137003 0.304955 0.927477 O\n0.307831 0.199378 0.746886 O\n0.198103 0.304844 0.249500 O\n0.800613 0.692612 0.746710 O\n0.824005 0.176624 0.771403 O\n0.880852 0.660512 0.072450 O\n0.172239 0.825716 0.233661 O\n0.339590 0.119278 0.072726 O\n0.871184 0.132615 0.106370 O\n0.695890 0.864203 0.927509 O\n0.693993 0.802513 0.248633 O\n0.140023 0.858619 0.886557 O\n",
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"volume_molar": 12.260255890766013,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
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"spacegroup": 8
},
{
"id": "mp-698329",
"created_at": "2022-09-04T14:41:18.783648Z",
"structure_string": "Zn2 H32 C12 N12 O20\n1.0\n5.078623 7.232731 0.000000\n-5.078623 7.232731 0.000000\n0.000000 4.965973 10.196992\nZn H C N O\n2 32 12 12 20\ndirect\n0.328654 0.671346 0.750000 Zn\n0.671346 0.328654 0.250000 Zn\n0.063514 0.160233 0.474645 H\n0.839767 0.936486 0.025355 H\n0.936486 0.839767 0.525355 H\n0.160233 0.063514 0.974645 H\n0.892411 0.320309 0.438312 H\n0.679691 0.107589 0.061688 H\n0.107589 0.679691 0.561688 H\n0.320309 0.892411 0.938312 H\n0.138841 0.107623 0.659283 H\n0.892377 0.861159 0.840717 H\n0.861159 0.892377 0.340717 H\n0.107623 0.138841 0.159283 H\n0.045293 0.252071 0.756162 H\n0.747929 0.954707 0.743838 H\n0.954707 0.747929 0.243838 H\n0.252071 0.045293 0.256162 H\n0.739515 0.495193 0.584275 H\n0.504807 0.260485 0.915725 H\n0.260485 0.504807 0.415725 H\n0.495193 0.739515 0.084275 H\n0.818395 0.468880 0.712877 H\n0.531120 0.181605 0.787123 H\n0.181605 0.531120 0.287123 H\n0.468880 0.818395 0.212877 H\n0.303416 0.428336 0.668070 H\n0.571664 0.696584 0.831930 H\n0.696584 0.571664 0.331930 H\n0.428336 0.303416 0.168070 H\n0.130930 0.474858 0.771624 H\n0.525142 0.869070 0.728376 H\n0.869070 0.525142 0.228376 H\n0.474858 0.130930 0.271624 H\n0.341953 0.908951 0.497092 C\n0.091049 0.658047 0.002908 C\n0.658047 0.091049 0.502908 C\n0.908951 0.341953 0.997092 C\n0.247426 0.513019 0.026081 C\n0.486981 0.752574 0.473919 C\n0.752574 0.486981 0.973919 C\n0.513019 0.247426 0.526081 C\n0.947614 0.298963 0.604728 C\n0.701037 0.052386 0.895272 C\n0.052386 0.701037 0.395272 C\n0.298963 0.947614 0.104728 C\n0.954012 0.241111 0.507359 N\n0.758889 0.045988 0.992641 N\n0.045988 0.758889 0.492641 N\n0.241111 0.954012 0.007359 N\n0.058680 0.218327 0.674900 N\n0.781673 0.941320 0.825100 N\n0.941320 0.781673 0.325100 N\n0.218327 0.058680 0.174900 N\n0.831855 0.434318 0.631588 N\n0.565682 0.168145 0.868412 N\n0.168145 0.565682 0.368412 N\n0.434318 0.831855 0.131588 N\n0.257790 0.901706 0.616280 O\n0.098294 0.742210 0.883720 O\n0.742210 0.098294 0.383720 O\n0.901706 0.257790 0.116280 O\n0.358130 0.479578 0.923484 O\n0.520422 0.641870 0.576516 O\n0.641870 0.520422 0.076516 O\n0.479578 0.358130 0.423484 O\n0.216391 0.526406 0.697959 O\n0.473594 0.783609 0.802041 O\n0.783609 0.473594 0.302041 O\n0.526406 0.216391 0.197959 O\n0.315523 0.031686 0.400814 O\n0.968314 0.684477 0.099186 O\n0.684477 0.968314 0.599186 O\n0.031686 0.315523 0.900814 O\n0.254032 0.439809 0.142517 O\n0.560191 0.745968 0.357483 O\n0.745968 0.560191 0.857483 O\n0.439809 0.254032 0.642517 O\n",
"nsites": 78,
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"elements": [
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"H",
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"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.7628392969847477,
"density_atomic": 0.10412241683779727,
"volume": 749.1182241909446,
"volume_molar": 5.783712040973212,
"formula_full": "Zn2 H32 C12 N12 O20",
"formula_reduced": "ZnH16C6(N3O5)2",
"formula_anonymous": "AB6C6D10E16",
"energy": -497.87126594,
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"energy_uncorrected": -479.79926594,
"band_gap": 3.3406,
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"updated_at": "2021-11-28T01:35:14.190000Z",
"spacegroup": 15
},
{
"id": "mp-976867",
"created_at": "2022-09-04T14:41:18.785378Z",
"structure_string": "Pm6 I2\n1.0\n3.533448 -6.120111 0.000000\n3.533448 6.120111 0.000000\n0.000000 0.000000 5.781609\nPm I\n6 2\ndirect\n0.833519 0.166481 0.750000 Pm\n0.332962 0.166481 0.750000 Pm\n0.833519 0.667038 0.750000 Pm\n0.166481 0.833519 0.250000 Pm\n0.667038 0.833519 0.250000 Pm\n0.166481 0.332962 0.250000 Pm\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "I-Pm",
"density": 7.462852589601773,
"density_atomic": 0.031992875074472,
"volume": 250.05567587713992,
"volume_molar": 18.82338097461341,
"formula_full": "Pm6 I2",
"formula_reduced": "Pm3I",
"formula_anonymous": "AB3",
"energy": -33.24673515,
"energy_per_atom": -4.15584189375,
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"updated_at": "2021-11-28T01:35:16.676000Z",
"spacegroup": 194
},
{
"id": "mp-862292",
"created_at": "2022-09-04T14:41:18.786409Z",
"structure_string": "Ce3 Zn11\n1.0\n-4.465349 0.000000 0.000000\n2.232674 4.398265 6.643421\n2.232674 4.398265 -6.643421\nCe Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000001 0.704605 0.295395 Ce\n0.000001 0.295395 0.704605 Ce\n0.358795 0.702648 0.014941 Zn\n0.282605 0.422703 0.142505 Zn\n0.641207 0.985060 0.297352 Zn\n0.817346 0.317346 0.317346 Zn\n0.282605 0.142505 0.422703 Zn\n0.500000 0.500000 0.500000 Zn\n0.717396 0.857495 0.577297 Zn\n0.182655 0.682654 0.682654 Zn\n0.358795 0.014941 0.702648 Zn\n0.717396 0.577297 0.857495 Zn\n0.641207 0.297352 0.985060 Zn\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.253324158895479,
"density_atomic": 0.05364996767901405,
"volume": 260.9507629857585,
"volume_molar": 11.224873043783113,
"formula_full": "Ce3 Zn11",
"formula_reduced": "Ce3Zn11",
"formula_anonymous": "A3B11",
"energy": -35.7223499,
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"spacegroup": 71
},
{
"id": "mp-989605",
"created_at": "2022-09-04T14:41:18.796594Z",
"structure_string": "Cs2 Rb1 In1 F6\n1.0\n0.000000 4.819259 4.819259\n4.819259 0.000000 4.819259\n4.819259 4.819259 0.000000\nCs Rb In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.780571 0.219429 0.219429 F\n0.219429 0.219429 0.780571 F\n0.219429 0.780571 0.780571 F\n0.219429 0.780571 0.219429 F\n0.780571 0.219429 0.780571 F\n0.780571 0.780571 0.219429 F\n",
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"elements": [
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"Rb",
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"F"
],
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"density": 4.303001777428489,
"density_atomic": 0.04467136293104653,
"volume": 223.85706062820876,
"volume_molar": 13.480987292229273,
"formula_full": "Cs2 Rb1 In1 F6",
"formula_reduced": "Cs2RbInF6",
"formula_anonymous": "ABC2D6",
"energy": -46.914549660000006,
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"spacegroup": 225
},
{
"id": "mp-1247655",
"created_at": "2022-09-04T14:41:18.861154Z",
"structure_string": "Sr1 Ca7 Ti2 Mn6 O22\n1.0\n7.768312 -0.032958 0.004135\n-0.033448 7.705405 0.001562\n0.004099 0.001614 7.671346\nSr Ca Ti Mn O\n1 7 2 6 22\ndirect\n0.252488 0.252022 0.236475 Sr\n0.251505 0.259539 0.734734 Ca\n0.247379 0.743228 0.233216 Ca\n0.251051 0.743986 0.725774 Ca\n0.754290 0.253371 0.250833 Ca\n0.752416 0.265685 0.721611 Ca\n0.750182 0.747007 0.249386 Ca\n0.750228 0.746543 0.695796 Ca\n0.991861 0.991229 0.980267 Ti\n0.508469 0.996031 0.005832 Ti\n0.001636 0.999826 0.501936 Mn\n0.993318 0.502334 0.005927 Mn\n0.001081 0.502271 0.494325 Mn\n0.500360 0.999205 0.496754 Mn\n0.506345 0.505273 0.991584 Mn\n0.501390 0.502993 0.507791 Mn\n0.959086 0.955277 0.756724 O\n0.026575 0.464742 0.251978 O\n0.967682 0.533974 0.751656 O\n0.471442 0.027984 0.256371 O\n0.529530 0.966045 0.756070 O\n0.537319 0.538524 0.750577 O\n0.240655 0.991019 0.003939 O\n0.248747 0.001494 0.536756 O\n0.257822 0.510321 0.992787 O\n0.253909 0.500524 0.524354 O\n0.756537 0.005768 0.062653 O\n0.754188 0.002019 0.462414 O\n0.738655 0.492820 0.063106 O\n0.746279 0.498497 0.463865 O\n0.998774 0.246332 0.982821 O\n0.999155 0.248804 0.527763 O\n0.993854 0.752651 0.054533 O\n0.006062 0.754311 0.452753 O\n0.497462 0.252767 0.984891 O\n0.502404 0.254905 0.523930 O\n0.503614 0.746285 0.052948 O\n0.496250 0.744392 0.454870 O\n",
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"formula_full": "Sr1 Ca7 Ti2 Mn6 O22",
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"spacegroup": 1
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{
"id": "mp-1205852",
"created_at": "2022-09-04T14:41:18.883426Z",
"structure_string": "Tb4 Cl6\n1.0\n1.944255 7.853825 0.000000\n-1.944255 7.853825 0.000000\n0.000000 5.065446 9.035781\nTb Cl\n4 6\ndirect\n0.914044 0.914044 0.450423 Tb\n0.085956 0.085956 0.549577 Tb\n0.637785 0.637785 0.209055 Tb\n0.362215 0.362215 0.790945 Tb\n0.839074 0.839074 0.007394 Cl\n0.160926 0.160926 0.992606 Cl\n0.724531 0.724531 0.382920 Cl\n0.275469 0.275469 0.617080 Cl\n0.455510 0.455510 0.237508 Cl\n0.544490 0.544490 0.762492 Cl\n",
"nsites": 10,
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"elements": [
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"density": 5.105397383180245,
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"volume": 275.9498336413029,
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"formula_full": "Tb4 Cl6",
"formula_reduced": "Tb2Cl3",
"formula_anonymous": "A2B3",
"energy": -51.67708141,
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"updated_at": "2021-11-28T01:35:14.597000Z",
"spacegroup": 12
},
{
"id": "mp-1205688",
"created_at": "2022-09-04T14:41:19.174511Z",
"structure_string": "Pr2 P4 Pt4\n1.0\n-2.155679 2.155679 9.688160\n2.155679 -2.155679 9.688160\n2.155679 2.155679 -9.688160\nPr P Pt\n2 4 4\ndirect\n0.374861 0.374861 0.000000 Pr\n0.625139 0.625139 0.000000 Pr\n0.069468 0.069468 0.000000 P\n0.930532 0.930532 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.193150 0.193150 0.000000 Pt\n0.806850 0.806850 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 10,
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"volume": 180.08165605598953,
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{
"id": "mp-1523078",
"created_at": "2022-09-04T14:41:18.804419Z",
"structure_string": "Ba2 Eu2 Gd2 Sb2 O12\n1.0\n4.341462 -4.361725 0.000000\n4.341462 4.361725 0.000000\n0.000000 0.000000 8.947010\nBa Eu Gd Sb O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.000000 -0.000000 0.250000 Eu\n0.000000 -0.000000 0.750000 Eu\n0.000000 0.500000 -0.000000 Gd\n0.500000 -0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.264816 O\n0.500000 -0.000000 0.235184 O\n0.000000 0.500000 0.735184 O\n0.500000 -0.000000 0.764816 O\n0.318394 0.708680 0.000000 O\n0.681606 0.291320 -0.000000 O\n0.794588 0.829198 -0.000000 O\n0.205412 0.170802 0.000000 O\n0.829198 0.794588 0.500000 O\n0.170802 0.205412 0.500000 O\n0.291320 0.681606 0.500000 O\n0.708680 0.318394 0.500000 O\n",
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"formula_full": "Ba2 Eu2 Gd2 Sb2 O12",
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{
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"created_at": "2022-09-04T14:41:18.810055Z",
"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n3.838750 0.075567 -0.101248\n0.076207 3.845564 -0.100296\n-0.416454 -0.422822 14.571999\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.517537 0.523369 0.171423 Ba\n0.466180 0.465206 0.831530 Ba\n0.069017 0.075590 0.375787 Ti\n0.933268 0.925256 0.623355 Ti\n0.497859 0.497164 0.500543 Al\n0.988868 0.990988 0.999613 Tl\n0.029781 0.037207 0.254333 O\n0.121091 0.592501 0.418000 O\n0.584564 0.124895 0.417574 O\n0.419795 0.878585 0.581272 O\n0.514695 0.515461 0.002487 O\n0.888738 0.409504 0.579251 O\n0.968604 0.964275 0.744830 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Ba-O-Ti-Tl",
"density": 5.5199942778250115,
"density_atomic": 0.060546297357277956,
"volume": 214.7117258597703,
"volume_molar": 9.946340276538992,
"formula_full": "Ba2 Ti2 Al1 Tl1 O7",
"formula_reduced": "Ba2Ti2AlTlO7",
"formula_anonymous": "ABC2D2E7",
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"energy_uncorrected": -91.18453837,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.005000Z",
"spacegroup": 8
},
{
"id": "mp-767774",
"created_at": "2022-09-04T14:41:18.810948Z",
"structure_string": "Mn2 Fe3 Cu1 P6 O24\n1.0\n8.547376 -0.079558 -0.056156\n4.235795 7.424420 -0.056155\n4.235795 2.433772 7.014407\nMn Fe Cu P O\n2 3 1 6 24\ndirect\n0.999349 0.999349 0.999349 Mn\n0.499676 0.499676 0.499676 Mn\n0.144916 0.144916 0.144916 Fe\n0.353771 0.353771 0.353771 Fe\n0.645246 0.645246 0.645246 Fe\n0.854877 0.854877 0.854877 Cu\n0.045576 0.749887 0.454866 P\n0.454866 0.045576 0.749887 P\n0.749887 0.454866 0.045576 P\n0.249681 0.544470 0.954082 P\n0.544470 0.954082 0.249681 P\n0.954082 0.249681 0.544470 P\n0.109571 0.318216 0.503624 O\n0.318216 0.503624 0.109571 O\n0.058459 0.910145 0.257568 O\n0.503624 0.109571 0.318216 O\n0.016850 0.813202 0.609290 O\n0.243611 0.589573 0.437051 O\n0.257568 0.058459 0.910145 O\n0.437051 0.243611 0.589573 O\n0.183091 0.388768 0.993826 O\n0.589573 0.437051 0.243611 O\n0.089255 0.741529 0.944905 O\n0.388768 0.993826 0.183091 O\n0.609290 0.016850 0.813202 O\n0.910145 0.257568 0.058459 O\n0.409456 0.559826 0.756548 O\n0.813202 0.609290 0.016850 O\n0.559826 0.756548 0.409456 O\n0.741529 0.944905 0.089255 O\n0.756548 0.409456 0.559826 O\n0.993826 0.183091 0.388768 O\n0.496873 0.888791 0.683577 O\n0.944905 0.089255 0.741529 O\n0.683577 0.496873 0.888791 O\n0.888791 0.683577 0.496873 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Cu-Fe-Mn-O-P",
"density": 3.3618673110464425,
"density_atomic": 0.08002358015101371,
"volume": 449.86740073443167,
"volume_molar": 7.525457807105765,
"formula_full": "Mn2 Fe3 Cu1 P6 O24",
"formula_reduced": "Mn2Fe3Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -279.64428978,
"energy_per_atom": -7.767896938333333,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -253.05228978,
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"is_magnetic": true,
"total_magnetization": 21.0036592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.210000Z",
"spacegroup": 146
},
{
"id": "mp-1228216",
"created_at": "2022-09-04T14:41:18.812170Z",
"structure_string": "Ba6 Pr2 Ir2 Ru2 O18\n1.0\n3.016423 -5.224598 0.000000\n3.016423 5.224598 0.000000\n0.000000 0.000000 15.007620\nBa Pr Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.250320 Ba\n0.000000 0.000000 0.750320 Ba\n0.333333 0.666667 0.599349 Ba\n0.666667 0.333333 0.399706 Ba\n0.666667 0.333333 0.099349 Ba\n0.333333 0.666667 0.899706 Ba\n0.000000 0.000000 0.498957 Pr\n0.000000 0.000000 0.998957 Pr\n0.333333 0.666667 0.333036 Ir\n0.666667 0.333333 0.833036 Ir\n0.666667 0.333333 0.665572 Ru\n0.333333 0.666667 0.165572 Ru\n0.489909 0.510091 0.249232 O\n0.489909 0.979819 0.249232 O\n0.020181 0.510091 0.249232 O\n0.510091 0.489909 0.749232 O\n0.510091 0.020181 0.749232 O\n0.979819 0.489909 0.749232 O\n0.179681 0.820319 0.092209 O\n0.179681 0.359361 0.092209 O\n0.640639 0.820319 0.092209 O\n0.820904 0.179096 0.909578 O\n0.820904 0.641808 0.909578 O\n0.358192 0.179096 0.909578 O\n0.820319 0.179681 0.592209 O\n0.820319 0.640639 0.592209 O\n0.359361 0.179681 0.592209 O\n0.179096 0.820904 0.409578 O\n0.179096 0.358192 0.409578 O\n0.641808 0.820904 0.409578 O\n",
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Ba-Ir-O-Pr-Ru",
"density": 6.951876096572384,
"density_atomic": 0.06342117895499179,
"volume": 473.0281034556319,
"volume_molar": 9.495472741485527,
"formula_full": "Ba6 Pr2 Ir2 Ru2 O18",
"formula_reduced": "Ba3PrIrRuO9",
"formula_anonymous": "ABCD3E9",
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"updated_at": "2021-11-28T01:35:18.392000Z",
"spacegroup": 186
}
]
}