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{
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{
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"structure_string": "K4 Sr1 U3 O12\n1.0\n-4.387739 4.387739 4.387739\n4.387739 -4.387739 4.387739\n4.387739 4.387739 -4.387739\nK Sr U O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.278261 0.000000 0.278261 O\n0.000000 0.278261 0.278261 O\n0.500000 0.250000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.721739 0.721739 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.721739 0.000000 0.721739 O\n0.721739 0.721739 0.000000 O\n0.278261 0.278261 0.000000 O\n",
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{
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{
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"structure_string": "Li10 Fe8 P16 O56\n1.0\n-9.705733 0.000000 0.000000\n0.034159 9.764766 0.000000\n-0.003183 -2.274214 -10.885844\nLi Fe P O\n10 8 16 56\ndirect\n0.567946 0.161669 0.532167 Li\n0.098378 0.343119 0.957817 Li\n0.406934 0.419316 0.978242 Li\n0.079206 0.335650 0.462518 Li\n0.953333 0.619864 0.503682 Li\n0.419660 0.846866 0.964097 Li\n0.877264 0.653877 0.036436 Li\n0.095699 0.919965 0.976089 Li\n0.402777 0.818531 0.447928 Li\n0.715461 0.881018 0.543319 Li\n0.078024 0.195775 0.668247 Fe\n0.784719 0.245831 0.827163 Fe\n0.283799 0.245108 0.180884 Fe\n0.580195 0.300686 0.321373 Fe\n0.424431 0.696134 0.673247 Fe\n0.716258 0.751079 0.830301 Fe\n0.219639 0.744952 0.175410 Fe\n0.924957 0.803001 0.319200 Fe\n0.548708 0.019548 0.752754 P\n0.290903 0.115748 0.887401 P\n0.079626 0.073225 0.245563 P\n0.852577 0.125179 0.420575 P\n0.355674 0.374658 0.578616 P\n0.578757 0.429663 0.761635 P\n0.952656 0.516237 0.752853 P\n0.786512 0.387699 0.112737 P\n0.208246 0.616062 0.885985 P\n0.044550 0.479564 0.248850 P\n0.418571 0.567400 0.242437 P\n0.646242 0.622014 0.417531 P\n0.145041 0.873619 0.577421 P\n0.921383 0.931234 0.759784 P\n0.712565 0.901912 0.114170 P\n0.451275 0.981672 0.247813 P\n0.577345 0.017525 0.619011 O\n0.157192 0.028112 0.570074 O\n0.915639 0.086271 0.736710 O\n0.409464 0.108670 0.785186 O\n0.656828 0.097114 0.841922 O\n0.168464 0.180260 0.830086 O\n0.336271 0.224939 0.004431 O\n0.753037 0.041220 0.095313 O\n0.929161 0.128313 0.292838 O\n0.103103 0.084453 0.112941 O\n0.457236 0.139150 0.228027 O\n0.709575 0.186984 0.408784 O\n0.181870 0.181630 0.319588 O\n0.943876 0.209628 0.521686 O\n0.442283 0.289243 0.475855 O\n0.690351 0.326227 0.696582 O\n0.210523 0.315603 0.593145 O\n0.971839 0.362057 0.777848 O\n0.432143 0.365731 0.705415 O\n0.578632 0.420182 0.894783 O\n0.232416 0.474501 0.915770 O\n0.848940 0.294162 0.993438 O\n0.667637 0.318345 0.169192 O\n0.905908 0.391759 0.216151 O\n0.411828 0.412490 0.264872 O\n0.151990 0.396670 0.159191 O\n0.656019 0.470341 0.429432 O\n0.916764 0.517300 0.622937 O\n0.067272 0.485451 0.383329 O\n0.346150 0.529453 0.572294 O\n0.860156 0.596092 0.854733 O\n0.585536 0.578939 0.731999 O\n0.101674 0.593184 0.773073 O\n0.334734 0.682649 0.834478 O\n0.145494 0.722563 0.995217 O\n0.762707 0.532862 0.096859 O\n0.404951 0.576136 0.110035 O\n0.569954 0.624326 0.290054 O\n0.027906 0.628666 0.218570 O\n0.789037 0.690161 0.408543 O\n0.316250 0.668593 0.319549 O\n0.561587 0.717461 0.519464 O\n0.056737 0.788687 0.474366 O\n0.808392 0.839281 0.686786 O\n0.288060 0.811992 0.593022 O\n0.524350 0.869642 0.777788 O\n0.922561 0.916703 0.891047 O\n0.068268 0.870794 0.705048 O\n0.270526 0.971802 0.911335 O\n0.643312 0.801303 0.003918 O\n0.830510 0.818458 0.167166 O\n0.360423 0.899770 0.144791 O\n0.602683 0.917490 0.227800 O\n0.086005 0.921548 0.268121 O\n0.838651 0.970443 0.430832 O\n0.415795 0.975741 0.377667 O\n",
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{
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{
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{
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"structure_string": "Na4 Sr1 Si3 O9\n1.0\n0.002802 0.000000 6.693998\n6.323747 0.000000 -2.226379\n-3.163274 5.467394 -2.233810\nNa Sr Si O\n4 1 3 9\ndirect\n0.496252 0.496252 0.992504 Na\n0.524729 0.024729 0.049459 Na\n0.470128 0.443740 0.467043 Na\n0.996915 0.023303 0.467043 Na\n0.995195 0.495195 0.990389 Sr\n0.960765 0.960765 0.921529 Si\n0.496820 0.961443 0.530506 Si\n0.033686 0.569064 0.530506 Si\n0.738964 0.977465 0.730941 O\n0.991977 0.753476 0.730941 O\n0.867166 0.838059 0.066199 O\n0.199033 0.228139 0.066199 O\n0.458620 0.834416 0.259426 O\n0.800806 0.425010 0.259426 O\n0.530599 0.231021 0.653866 O\n0.123267 0.422845 0.653866 O\n0.263079 0.763079 0.526157 O\n",
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"formula_full": "Na4 Sr1 Si3 O9",
"formula_reduced": "Na4Sr(SiO3)3",
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:47:08.484761Z",
"structure_string": "Cd2 S2 O8\n1.0\n-2.861537 -4.963688 0.005373\n-2.867911 4.967368 0.000000\n0.010055 0.005805 -6.387798\nCd S O\n2 2 8\ndirect\n0.001173 0.000587 0.515269 Cd\n0.336836 0.668418 0.328979 Cd\n0.330865 0.665433 0.766991 S\n0.667510 0.333755 0.214414 S\n0.340644 0.670322 0.994914 O\n0.666183 0.333092 0.989577 O\n0.383129 0.191564 0.302617 O\n0.810423 0.191968 0.301819 O\n0.810423 0.618455 0.301819 O\n0.605535 0.802768 0.672856 O\n0.190339 0.803419 0.683373 O\n0.190339 0.386920 0.683373 O\n",
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"elements": [
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],
"chemical_system": "Cd-O-S",
"density": 3.8097967051759123,
"density_atomic": 0.06603176239144587,
"volume": 181.73072420606098,
"volume_molar": 9.120066679880322,
"formula_full": "Cd2 S2 O8",
"formula_reduced": "CdSO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:54.727000Z",
"spacegroup": 156
},
{
"id": "mp-2002",
"created_at": "2022-09-04T14:47:08.566831Z",
"structure_string": "Cu3 Sb1\n1.0\n0.000000 3.112952 3.112952\n3.112952 0.000000 3.112952\n3.112952 3.112952 0.000000\nCu Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Sb",
"density": 8.598250114623236,
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"volume": 60.33193689556189,
"volume_molar": 9.083185407712778,
"formula_full": "Cu3 Sb1",
"formula_reduced": "Cu3Sb",
"formula_anonymous": "AB3",
"energy": -15.89662744,
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"energy_uncorrected": -15.70462744,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:55.946000Z",
"spacegroup": 225
},
{
"id": "mp-643945",
"created_at": "2022-09-04T14:47:08.592454Z",
"structure_string": "Ti2 Fe2 H4\n1.0\n3.071915 -3.512768 0.000000\n3.071915 3.512768 0.000000\n0.000000 0.000000 2.783560\nTi Fe H\n2 2 4\ndirect\n0.216886 0.783114 0.500000 Ti\n0.783114 0.216886 0.500000 Ti\n0.295267 0.295267 0.000000 Fe\n0.704733 0.704733 0.000000 Fe\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 8,
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"elements": [
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"Fe",
"H"
],
"chemical_system": "Fe-H-Ti",
"density": 5.84493077688095,
"density_atomic": 0.13316826510849275,
"volume": 60.07437277554353,
"volume_molar": 4.522204111537938,
"formula_full": "Ti2 Fe2 H4",
"formula_reduced": "TiFeH2",
"formula_anonymous": "ABC2",
"energy": -49.18237001,
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"updated_at": "2021-11-28T01:37:55.614000Z",
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}
]
}