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{
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{
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{
"id": "mp-1290829",
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"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n3.922452 -0.000008 0.000003\n0.000018 -4.102328 11.886829\n0.000017 -8.205043 -0.000126\nBa Y Mn O\n4 2 6 14\ndirect\n0.499996 0.816892 0.842213 Ba\n0.499992 0.817008 0.340920 Ba\n0.499988 0.182926 0.157838 Ba\n0.499979 0.183084 0.659222 Ba\n0.500013 0.499984 0.999939 Y\n0.500019 0.500001 0.499941 Y\n0.999982 0.000052 0.500112 Mn\n0.999998 0.650759 0.174548 Mn\n0.000015 0.349212 0.825393 Mn\n0.999905 0.999917 0.999976 Mn\n0.000010 0.658045 0.670905 Mn\n0.000006 0.341998 0.328928 Mn\n0.999991 0.000035 0.264571 O\n0.999970 0.000010 0.735649 O\n0.500013 0.627040 0.186359 O\n0.500021 0.608857 0.695465 O\n0.500009 0.373068 0.813438 O\n0.500020 0.391279 0.304305 O\n0.000022 0.620186 0.952295 O\n0.000026 0.620178 0.427337 O\n0.000010 0.379754 0.047604 O\n0.000023 0.379736 0.572628 O\n0.999996 0.830810 0.084613 O\n0.000013 0.836315 0.581955 O\n0.999999 0.163782 0.418306 O\n0.999981 0.169070 0.915537 O\n",
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{
"id": "mp-8564",
"created_at": "2022-09-04T14:46:28.341353Z",
"structure_string": "Cs1 K2 Sc1 P2 O8\n1.0\n2.779192 -4.813702 0.000000\n2.779192 4.813702 0.000000\n0.000000 0.000000 8.032658\nCs K Sc P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.333333 0.666667 0.248498 K\n0.666667 0.333333 0.751502 K\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.782622 P\n0.666667 0.333333 0.217378 P\n0.361085 0.180542 0.150812 O\n0.819458 0.638915 0.150812 O\n0.819458 0.180542 0.150812 O\n0.638915 0.819458 0.849188 O\n0.180542 0.361085 0.849188 O\n0.180542 0.819458 0.849188 O\n0.666667 0.333333 0.407610 O\n0.333333 0.666667 0.592390 O\n",
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"formula_full": "Cs1 K2 Sc1 P2 O8",
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{
"id": "mp-1100446",
"created_at": "2022-09-04T14:46:28.159424Z",
"structure_string": "Mg8 Si14\n1.0\n4.294844 0.000000 0.000000\n-0.286004 6.785696 0.000000\n-0.481595 -0.711422 13.473644\nMg Si\n8 14\ndirect\n0.240665 0.114159 0.933553 Mg\n0.220276 0.352469 0.505053 Mg\n0.689079 0.193850 0.358040 Mg\n0.753996 0.561033 0.656880 Mg\n0.307264 0.569991 0.846075 Mg\n0.673454 0.531443 0.168323 Mg\n0.706658 0.663186 0.411727 Mg\n0.723211 0.045821 0.582164 Mg\n0.822505 0.425132 0.957310 Si\n0.701493 0.845732 0.993487 Si\n0.181973 0.690457 0.041813 Si\n0.741621 0.169529 0.077156 Si\n0.245866 0.739148 0.559106 Si\n0.191049 0.963334 0.429816 Si\n0.243097 0.174360 0.178094 Si\n0.736474 0.888902 0.810769 Si\n0.240717 0.262890 0.699426 Si\n0.203456 0.792901 0.264507 Si\n0.189632 0.439220 0.304463 Si\n0.748768 0.249620 0.796275 Si\n0.230769 0.906181 0.720287 Si\n0.700756 0.924243 0.209202 Si\n",
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{
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"created_at": "2022-09-04T14:46:28.159853Z",
"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n11.441083 -3.441549 0.000000\n11.441083 3.441549 0.000000\n10.405844 0.000000 5.870354\nCr Fe Cu S\n8 3 1 16\ndirect\n0.562021 0.063104 0.562021 Cr\n0.061524 0.564903 0.061524 Cr\n0.063104 0.562021 0.562021 Cr\n0.564903 0.061524 0.061524 Cr\n0.812578 0.812578 0.812578 Cr\n0.312399 0.312399 0.312399 Cr\n0.562021 0.562021 0.063104 Cr\n0.061524 0.061524 0.564903 Cr\n0.624505 0.624505 0.624505 Fe\n0.000193 0.000193 0.000193 Fe\n0.499726 0.499726 0.499726 Fe\n0.125180 0.125180 0.125180 Cu\n0.192011 0.680078 0.192011 S\n0.691899 0.180385 0.691899 S\n0.680078 0.192011 0.192011 S\n0.180385 0.691899 0.691899 S\n0.435916 0.435916 0.435916 S\n0.936166 0.936166 0.936166 S\n0.192011 0.192011 0.680078 S\n0.691899 0.691899 0.180385 S\n0.925534 0.456744 0.925534 S\n0.433135 0.945861 0.433135 S\n0.456744 0.925534 0.925534 S\n0.945861 0.433135 0.433135 S\n0.688189 0.688189 0.688189 S\n0.191824 0.191824 0.191824 S\n0.925534 0.925534 0.456744 S\n0.433135 0.433135 0.945861 S\n",
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{
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{
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"structure_string": "Li4 Fe2 Cl8\n1.0\n-3.692137 3.715065 5.158377\n3.692137 -3.715065 5.158377\n3.692137 3.715065 -5.158377\nLi Fe Cl\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.119572 0.869572 0.250000 Li\n0.880428 0.130428 0.750000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.252835 0.733163 0.980328 Cl\n0.252835 0.272507 0.519672 Cl\n0.246717 0.735338 0.511379 Cl\n0.723959 0.735338 0.988621 Cl\n0.747165 0.266837 0.019672 Cl\n0.747165 0.727493 0.480328 Cl\n0.753283 0.264662 0.488621 Cl\n0.276041 0.264662 0.011379 Cl\n",
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{
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{
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"id": "mp-1368679",
"created_at": "2022-09-04T14:46:24.272559Z",
"structure_string": "Mg4 Co4 O10\n1.0\n3.513672 0.000000 0.000000\n0.000000 5.078449 0.000000\n0.000000 0.000000 10.709670\nMg Co O\n4 4 10\ndirect\n0.000000 0.735212 0.403977 Mg\n0.000000 0.264788 0.596023 Mg\n0.000000 0.235212 0.096023 Mg\n0.000000 0.764788 0.903977 Mg\n0.500000 0.719565 0.137116 Co\n0.500000 0.280435 0.862884 Co\n0.500000 0.780435 0.637116 Co\n0.500000 0.219565 0.362884 Co\n0.500000 0.000000 0.000000 O\n0.500000 0.651507 0.807013 O\n0.500000 0.151507 0.692987 O\n0.500000 0.848493 0.307013 O\n0.000000 0.828176 0.591252 O\n0.000000 0.171824 0.408748 O\n0.500000 0.348493 0.192987 O\n0.000000 0.671824 0.091252 O\n0.500000 0.500000 0.500000 O\n0.000000 0.328176 0.908748 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 4.2833220537628485,
"density_atomic": 0.0941898494737207,
"volume": 191.1033949047988,
"volume_molar": 6.393619687947584,
"formula_full": "Mg4 Co4 O10",
"formula_reduced": "Mg2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -115.94452554999998,
"energy_per_atom": -6.441362530555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.52252555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3108055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.875000Z",
"spacegroup": 55
}
]
}