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{
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"volume_molar": 13.64646938953026,
"formula_full": "Mg3 Sn1",
"formula_reduced": "Mg3Sn",
"formula_anonymous": "AB3",
"energy": -9.36553378,
"energy_per_atom": -2.341383445,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.36553378,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:01.128000Z",
"spacegroup": 221
},
{
"id": "mp-695227",
"created_at": "2022-09-04T14:40:56.505199Z",
"structure_string": "Ca14 La6 Mg3 Ti17 O60\n1.0\n-5.480779 0.000000 0.000000\n-0.008347 5.548176 0.000000\n-0.016239 0.065646 -38.929150\nCa La Mg Ti O\n14 6 3 17 60\ndirect\n0.987618 0.039262 0.148658 Ca\n0.989185 0.038977 0.949832 Ca\n0.511065 0.539766 0.148691 Ca\n0.513705 0.541000 0.949738 Ca\n0.488140 0.459854 0.049228 Ca\n0.489260 0.459688 0.247472 Ca\n0.484943 0.456297 0.648570 Ca\n0.484920 0.456207 0.448307 Ca\n0.483386 0.456687 0.850042 Ca\n0.012246 0.960473 0.049326 Ca\n0.008006 0.961210 0.247381 Ca\n0.012308 0.963583 0.649009 Ca\n0.012032 0.963466 0.448751 Ca\n0.016390 0.961732 0.850461 Ca\n0.992254 0.030037 0.351640 La\n0.994246 0.029185 0.552198 La\n0.994401 0.028874 0.752645 La\n0.508805 0.532691 0.351520 La\n0.510592 0.533920 0.552049 La\n0.511086 0.533803 0.752491 La\n0.500568 0.000553 0.601606 Mg\n0.500516 0.000080 0.401573 Mg\n0.500639 0.000936 0.801966 Mg\n0.008976 0.501746 0.999324 Ti\n0.996006 0.498936 0.098455 Ti\n0.994674 0.498098 0.197518 Ti\n0.999902 0.503958 0.297061 Ti\n0.000769 0.499987 0.402678 Ti\n0.000467 0.500132 0.603388 Ti\n0.003228 0.500071 0.699193 Ti\n0.000670 0.500167 0.804171 Ti\n0.502211 0.998582 0.098199 Ti\n0.496233 0.004027 0.297636 Ti\n0.500847 0.000110 0.497575 Ti\n0.502217 0.003913 0.997987 Ti\n0.502436 0.000326 0.697842 Ti\n0.508710 0.992795 0.898442 Ti\n0.489852 0.995326 0.198468 Ti\n0.001539 0.500316 0.498847 Ti\n0.998365 0.493135 0.900566 Ti\n0.915790 0.520724 0.050904 O\n0.916273 0.520837 0.249754 O\n0.908571 0.525488 0.450630 O\n0.908138 0.525535 0.651036 O\n0.910081 0.526233 0.852136 O\n0.781786 0.780869 0.109312 O\n0.777337 0.774636 0.307976 O\n0.778616 0.776270 0.709252 O\n0.778901 0.776112 0.508942 O\n0.786302 0.783638 0.191151 O\n0.782274 0.783969 0.910561 O\n0.784704 0.772450 0.390379 O\n0.785558 0.772319 0.590863 O\n0.785462 0.771855 0.791387 O\n0.780838 0.781999 0.991844 O\n0.719820 0.281841 0.109286 O\n0.720589 0.285991 0.191194 O\n0.723740 0.275841 0.308015 O\n0.725790 0.286706 0.390610 O\n0.727092 0.287370 0.591051 O\n0.726096 0.279530 0.509336 O\n0.721741 0.286014 0.910649 O\n0.714963 0.281575 0.991785 O\n0.725643 0.279306 0.709637 O\n0.727498 0.287234 0.791608 O\n0.583024 0.020512 0.051201 O\n0.584669 0.021473 0.249564 O\n0.591395 0.028246 0.652550 O\n0.591939 0.028671 0.452323 O\n0.591260 0.027691 0.853438 O\n0.424042 0.986539 0.346912 O\n0.417621 0.980109 0.150737 O\n0.422549 0.985705 0.547816 O\n0.422207 0.985587 0.748182 O\n0.414458 0.979698 0.951827 O\n0.278003 0.716791 0.009607 O\n0.283063 0.717665 0.091574 O\n0.279391 0.717457 0.290207 O\n0.284346 0.720963 0.208983 O\n0.273818 0.709354 0.608436 O\n0.279404 0.718260 0.490225 O\n0.273973 0.709047 0.407937 O\n0.278968 0.718089 0.690520 O\n0.273977 0.709438 0.809035 O\n0.284260 0.720273 0.891893 O\n0.215985 0.219293 0.009653 O\n0.221001 0.219855 0.208957 O\n0.217117 0.217876 0.091559 O\n0.204882 0.222095 0.408213 O\n0.205377 0.222861 0.608565 O\n0.217293 0.222112 0.690827 O\n0.219239 0.218265 0.290236 O\n0.217615 0.221941 0.490577 O\n0.205427 0.222898 0.809218 O\n0.215199 0.222765 0.892033 O\n0.085012 0.479314 0.150530 O\n0.076202 0.486514 0.348188 O\n0.077802 0.488957 0.548520 O\n0.077671 0.488923 0.748937 O\n0.084796 0.480509 0.951214 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "Ca-La-Mg-O-Ti",
"density": 4.546527527518751,
"density_atomic": 0.08447584777950196,
"volume": 1183.770303921886,
"volume_molar": 7.128831397725577,
"formula_full": "Ca14 La6 Mg3 Ti17 O60",
"formula_reduced": "Ca14La6Mg3Ti17O60",
"formula_anonymous": "A3B6C14D17E60",
"energy": -852.2904910599999,
"energy_per_atom": -8.5229049106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -811.0704910599999,
"band_gap": 2.1726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.310000Z",
"spacegroup": 1
}
]
}