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{
"id": "mp-1216850",
"created_at": "2022-09-04T14:44:12.903712Z",
"structure_string": "Ti1 Cu1 Ni1\n1.0\n-1.568875 1.568875 3.954133\n1.568875 -1.568875 3.954133\n1.568875 1.568875 -3.954133\nTi Cu Ni\n1 1 1\ndirect\n0.994002 0.994002 0.000000 Ti\n0.668042 0.668042 0.000000 Cu\n0.337956 0.337956 0.000000 Ni\n",
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{
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"structure_string": "Lu2 Se2 O6 F2\n1.0\n6.926747 0.000000 0.000000\n0.000000 4.299401 0.000000\n0.000000 0.601424 6.500459\nLu Se O F\n2 2 6 2\ndirect\n0.250000 0.536517 0.369407 Lu\n0.750000 0.463483 0.630593 Lu\n0.750000 0.678589 0.147992 Se\n0.250000 0.321411 0.852008 Se\n0.250000 0.587515 0.027815 O\n0.750000 0.412485 0.972185 O\n0.571673 0.546334 0.324004 O\n0.071673 0.453666 0.675996 O\n0.428327 0.453666 0.675996 O\n0.928327 0.546334 0.324004 O\n0.250000 0.036850 0.358686 F\n0.750000 0.963150 0.641314 F\n",
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{
"id": "mp-1390196",
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"structure_string": "Co4 Se8\n1.0\n0.000000 4.884691 4.884691\n4.884691 0.000000 4.884691\n4.884691 4.884691 0.000000\nCo Se\n4 8\ndirect\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.868495 0.394514 0.868495 Se\n0.381505 0.381505 0.855486 Se\n0.855486 0.381505 0.381505 Se\n0.381505 0.381505 0.381505 Se\n0.394514 0.868495 0.868495 Se\n0.868495 0.868495 0.868495 Se\n0.868495 0.868495 0.394514 Se\n0.381505 0.855486 0.381505 Se\n",
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"density": 6.179219611815186,
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"formula_full": "Co4 Se8",
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{
"id": "mp-1247591",
"created_at": "2022-09-04T14:44:12.945660Z",
"structure_string": "Sr2 Ca6 Mn8 O21\n1.0\n7.888276 0.012165 0.151253\n0.012371 7.709609 -0.005264\n0.151796 -0.005640 7.682921\nSr Ca Mn O\n2 6 8 21\ndirect\n0.241318 0.241638 0.240967 Sr\n0.764494 0.256020 0.269584 Sr\n0.263487 0.280939 0.730749 Ca\n0.242017 0.729278 0.239095 Ca\n0.264694 0.752570 0.692504 Ca\n0.750717 0.258367 0.754169 Ca\n0.754868 0.734601 0.264387 Ca\n0.744470 0.730842 0.772861 Ca\n0.018928 0.988693 0.968225 Mn\n0.994593 0.000798 0.525645 Mn\n0.001673 0.502867 0.002659 Mn\n0.005075 0.506886 0.502046 Mn\n0.487089 0.991205 0.996132 Mn\n0.510563 0.999743 0.491130 Mn\n0.500732 0.500284 0.987214 Mn\n0.505941 0.505857 0.507152 Mn\n0.884478 0.989817 0.772631 O\n0.993839 0.488164 0.253224 O\n0.026054 0.533364 0.753720 O\n0.512320 0.056672 0.240817 O\n0.513575 0.938642 0.744128 O\n0.480801 0.549371 0.747196 O\n0.234702 0.965055 0.055549 O\n0.238500 0.033310 0.547514 O\n0.262470 0.509492 0.033490 O\n0.264237 0.471289 0.480324 O\n0.775218 0.975595 0.431584 O\n0.742335 0.468637 0.997849 O\n0.749431 0.540381 0.504582 O\n0.010545 0.235272 0.997882 O\n0.970455 0.255963 0.521978 O\n0.955398 0.760471 0.035263 O\n0.047682 0.756914 0.477044 O\n0.484688 0.244108 0.946668 O\n0.539371 0.257957 0.531605 O\n0.542380 0.744929 0.046600 O\n0.470863 0.744011 0.435833 O\n",
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"elements": [
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"formula_full": "Sr2 Ca6 Mn8 O21",
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"spacegroup": 1
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{
"id": "mp-9592",
"created_at": "2022-09-04T14:44:12.973299Z",
"structure_string": "Yb1 Mn2 As2\n1.0\n1.994158 -3.453983 0.000000\n1.994158 3.453983 0.000000\n0.000000 0.000000 6.917264\nYb Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.382910 Mn\n0.333333 0.666667 0.617090 Mn\n0.666667 0.333333 0.731747 As\n0.333333 0.666667 0.268253 As\n",
"nsites": 5,
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"formula_full": "Yb1 Mn2 As2",
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"energy": -31.697835000000005,
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},
{
"id": "mp-1217683",
"created_at": "2022-09-04T14:44:12.979075Z",
"structure_string": "Tb2 Al3 Pt1\n1.0\n4.678329 -2.775203 0.000000\n4.678329 2.775203 0.000000\n3.032068 0.000000 4.516092\nTb Al Pt\n2 3 1\ndirect\n0.625040 0.625040 0.625040 Tb\n0.374960 0.374960 0.374960 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 117.26766901724054,
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"energy": -31.3072971,
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{
"id": "mp-1234540",
"created_at": "2022-09-04T14:44:12.802702Z",
"structure_string": "Ca1 Yb4 Ti2 O10\n1.0\n0.316524 5.573262 -0.633028\n-5.281644 2.415338 0.298617\n-3.423904 -1.049930 8.114566\nCa Yb Ti O\n1 4 2 10\ndirect\n0.542828 0.248018 0.015150 Ca\n0.675661 0.747725 0.731609 Yb\n0.556417 0.655731 0.327451 Yb\n0.284714 0.409184 0.601703 Yb\n0.256512 0.264543 0.268609 Yb\n0.005906 0.003720 0.530246 Ti\n0.112558 0.955081 0.930122 Ti\n0.817040 0.867538 0.956581 O\n0.313413 0.828859 0.478423 O\n0.092772 0.655556 0.724102 O\n0.721151 0.309070 0.804912 O\n0.368945 0.579571 0.101370 O\n0.986013 0.360657 0.402136 O\n0.606205 0.199102 0.506247 O\n0.235173 0.027036 0.747413 O\n0.241964 0.086022 0.076391 O\n0.751476 0.962587 0.351107 O\n",
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{
"id": "mp-1025431",
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"structure_string": "Sm4 Pt4\n1.0\n4.590872 0.000000 0.000000\n0.000000 5.655147 0.000000\n0.000000 0.000000 7.253119\nSm Pt\n4 4\ndirect\n0.250000 0.637484 0.182532 Sm\n0.750000 0.362516 0.817468 Sm\n0.750000 0.137484 0.317468 Sm\n0.250000 0.862516 0.682532 Sm\n0.250000 0.152096 0.044263 Pt\n0.750000 0.847904 0.955737 Pt\n0.750000 0.652096 0.455737 Pt\n0.250000 0.347904 0.544263 Pt\n",
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{
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"structure_string": "Cu4 Sb4 S8\n1.0\n3.824909 0.000000 0.000000\n0.000000 6.119570 0.000000\n0.000000 0.000000 14.449885\nCu Sb S\n4 4 8\ndirect\n0.250000 0.748852 0.328084 Cu\n0.250000 0.248852 0.171916 Cu\n0.750000 0.251148 0.671916 Cu\n0.750000 0.751148 0.828084 Cu\n0.250000 0.229278 0.938004 Sb\n0.750000 0.770722 0.061996 Sb\n0.250000 0.729278 0.561996 Sb\n0.750000 0.270722 0.438004 Sb\n0.250000 0.626772 0.903171 S\n0.750000 0.373228 0.096829 S\n0.250000 0.126772 0.596829 S\n0.750000 0.873228 0.403171 S\n0.750000 0.126061 0.822660 S\n0.250000 0.373939 0.322660 S\n0.750000 0.626061 0.677340 S\n0.250000 0.873939 0.177340 S\n",
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{
"id": "mp-862748",
"created_at": "2022-09-04T14:44:13.456371Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000246 -4.199463 0.000161\n-4.199463 0.000246 0.000161\n2.099969 2.099969 -9.433642\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.586523 0.586522 0.173043 Sr\n0.413479 0.413478 0.826956 Sr\n0.999995 0.000001 0.000004 Mn\n0.749993 0.250008 0.499999 Zn\n0.250008 0.749992 0.499999 Zn\n0.168627 0.168626 0.337435 As\n0.831374 0.831373 0.662564 As\n0.500002 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Sr2 Mn1 Zn2 As2 O2",
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{
"id": "mp-1207784",
"created_at": "2022-09-04T14:44:13.689069Z",
"structure_string": "Y10 Co4 Te4\n1.0\n1.969160 -7.550703 0.000000\n1.969160 7.550703 0.000000\n0.000000 0.000000 15.021069\nY Co Te\n10 4 4\ndirect\n0.960777 0.039223 0.124339 Y\n0.039223 0.960777 0.875661 Y\n0.039223 0.960777 0.624339 Y\n0.960777 0.039223 0.375661 Y\n0.742315 0.257685 0.628913 Y\n0.257685 0.742315 0.371087 Y\n0.257685 0.742315 0.128913 Y\n0.742315 0.257685 0.871087 Y\n0.604847 0.395153 0.250000 Y\n0.395153 0.604847 0.750000 Y\n0.409369 0.590631 0.250000 Co\n0.590631 0.409369 0.750000 Co\n0.820932 0.179068 0.250000 Co\n0.179068 0.820932 0.750000 Co\n0.616830 0.383170 0.038654 Te\n0.383170 0.616830 0.961346 Te\n0.383170 0.616830 0.538654 Te\n0.616830 0.383170 0.461346 Te\n",
"nsites": 18,
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{
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"structure_string": "Li10 N2 Cl4\n1.0\n3.659273 0.000000 0.000000\n0.000000 6.759009 0.000000\n0.000000 0.788558 9.215390\nLi N Cl\n10 2 4\ndirect\n0.500000 0.469133 0.729987 Li\n0.000000 0.039149 0.746786 Li\n0.000000 0.960851 0.253214 Li\n0.000000 0.372079 0.435934 Li\n0.000000 0.675214 0.107370 Li\n0.000000 0.324786 0.892630 Li\n0.500000 0.530867 0.270013 Li\n0.500000 0.786155 0.401782 Li\n0.000000 0.627921 0.564066 Li\n0.500000 0.213845 0.598218 Li\n0.000000 0.335716 0.666542 N\n0.000000 0.664284 0.333458 N\n0.500000 0.834160 0.660974 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.165840 0.339026 Cl\n",
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"density_atomic": 0.07019859616741737,
"volume": 227.92478587237602,
"volume_molar": 8.578719645101923,
"formula_full": "Li10 N2 Cl4",
"formula_reduced": "Li5NCl2",
"formula_anonymous": "AB2C5",
"energy": -63.48678225,
"energy_per_atom": -3.967923890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.30878225,
"band_gap": 1.9488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.541000Z",
"spacegroup": 10
}
]
}