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{
"id": "mp-1030270",
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{
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{
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"structure_string": "Nb12 Si4 Te24\n1.0\n6.418526 0.000000 0.000000\n0.000000 11.638389 0.000000\n0.000000 0.000000 14.940604\nNb Si Te\n12 4 24\ndirect\n0.167012 0.835960 0.750000 Nb\n0.667012 0.664040 0.750000 Nb\n0.332988 0.335960 0.250000 Nb\n0.832988 0.164040 0.250000 Nb\n0.697784 0.966261 0.750000 Nb\n0.197784 0.533739 0.750000 Nb\n0.802216 0.466261 0.250000 Nb\n0.302216 0.033739 0.250000 Nb\n0.968399 0.311870 0.750000 Nb\n0.468399 0.188130 0.750000 Nb\n0.531601 0.811870 0.250000 Nb\n0.031601 0.688130 0.250000 Nb\n0.075383 0.074795 0.750000 Si\n0.575383 0.425205 0.750000 Si\n0.424617 0.574795 0.250000 Si\n0.924617 0.925205 0.250000 Si\n0.849042 0.816801 0.621904 Te\n0.349042 0.683199 0.878096 Te\n0.650958 0.316801 0.378096 Te\n0.150958 0.183199 0.121904 Te\n0.150958 0.183199 0.378096 Te\n0.650958 0.316801 0.121904 Te\n0.349042 0.683199 0.621904 Te\n0.849042 0.816801 0.878096 Te\n0.795798 0.155152 0.624592 Te\n0.295798 0.344848 0.875408 Te\n0.704202 0.655152 0.375408 Te\n0.204202 0.844848 0.124592 Te\n0.204202 0.844848 0.375408 Te\n0.704202 0.655152 0.124592 Te\n0.295798 0.344848 0.624592 Te\n0.795798 0.155152 0.875408 Te\n0.356312 0.997828 0.627993 Te\n0.856312 0.502172 0.872007 Te\n0.143688 0.497828 0.372007 Te\n0.643688 0.002172 0.127993 Te\n0.643688 0.002172 0.372007 Te\n0.143688 0.497828 0.127993 Te\n0.856312 0.502172 0.627993 Te\n0.356312 0.997828 0.872007 Te\n",
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{
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"formula_full": "Mg1 Fe7 Ni6 O16",
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"spacegroup": 8
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{
"id": "mp-1207234",
"created_at": "2022-09-04T14:39:41.979246Z",
"structure_string": "Yb2 Ga1 Ni2\n1.0\n-4.095308 0.000000 0.000000\n0.000000 -5.256610 0.000000\n2.047654 2.628305 4.269881\nYb Ga Ni\n2 1 2\ndirect\n0.800718 0.300718 0.601436 Yb\n0.199282 0.699282 0.398564 Yb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.261803 0.000000 Ni\n0.500000 0.738197 0.000000 Ni\n",
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{
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"structure_string": "Lu1 Sb1\n1.0\n0.000000 3.050598 3.050598\n3.050598 0.000000 3.050598\n3.050598 3.050598 0.000000\nLu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Mn6 Bi6 N10\n1.0\n5.613147 -0.049315 0.314452\n-0.716815 7.522698 0.256435\n-1.474306 -2.696342 8.005923\nMn Bi N\n6 6 10\ndirect\n0.938753 0.316846 0.974196 Mn\n0.061247 0.683154 0.025804 Mn\n0.676336 0.990086 0.597268 Mn\n0.323664 0.009914 0.402732 Mn\n0.070715 0.926573 0.721662 Mn\n0.929285 0.073427 0.278338 Mn\n0.753133 0.472662 0.560572 Bi\n0.246867 0.527338 0.439428 Bi\n0.500745 0.814240 0.867062 Bi\n0.499254 0.185760 0.132938 Bi\n0.542870 0.680252 0.195677 Bi\n0.457130 0.319748 0.804323 Bi\n0.916736 0.135418 0.775349 N\n0.083264 0.864582 0.224651 N\n0.818816 0.787160 0.581573 N\n0.181184 0.212840 0.418427 N\n0.776406 0.526826 0.005451 N\n0.223594 0.473174 0.994549 N\n0.338109 0.953740 0.598154 N\n0.661891 0.046260 0.401846 N\n0.074994 0.797134 0.874460 N\n0.925006 0.202866 0.125540 N\n",
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{
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{
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"structure_string": "Co1 Mo1 O3\n1.0\n3.983600 0.000000 0.000000\n0.000000 3.983600 0.000000\n0.000000 0.000000 3.983600\nCo Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"id": "mp-1191163",
"created_at": "2022-09-04T14:39:42.049720Z",
"structure_string": "Dy6 Ga2 Ni2 S14\n1.0\n4.773595 -8.268109 0.000000\n4.773595 8.268109 0.000000\n0.000000 0.000000 6.162384\nDy Ga Ni S\n6 2 2 14\ndirect\n0.156167 0.781226 0.821092 Dy\n0.218774 0.374941 0.821092 Dy\n0.625059 0.843833 0.821092 Dy\n0.843833 0.218774 0.321092 Dy\n0.781226 0.625059 0.321092 Dy\n0.374941 0.156167 0.321092 Dy\n0.666667 0.333333 0.891985 Ga\n0.333333 0.666667 0.391985 Ga\n0.000000 0.000000 0.497501 Ni\n0.000000 0.000000 0.997501 Ni\n0.434309 0.914303 0.552413 S\n0.085697 0.520007 0.552413 S\n0.479993 0.565691 0.552413 S\n0.565691 0.085697 0.052413 S\n0.914303 0.479993 0.052413 S\n0.520007 0.434309 0.052413 S\n0.666667 0.333333 0.526276 S\n0.333333 0.666667 0.026276 S\n0.868939 0.768242 0.732295 S\n0.231758 0.100697 0.732295 S\n0.899303 0.131061 0.732295 S\n0.131061 0.231758 0.232295 S\n0.768242 0.899303 0.232295 S\n0.100697 0.868939 0.232295 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Ga",
"Ni",
"S"
],
"chemical_system": "Dy-Ga-Ni-S",
"density": 5.7374622451325035,
"density_atomic": 0.04933790739282265,
"volume": 486.44138489528564,
"volume_molar": 12.20591038053645,
"formula_full": "Dy6 Ga2 Ni2 S14",
"formula_reduced": "Dy3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy": -145.31134234,
"energy_per_atom": -6.054639264166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.26934234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.359000Z",
"spacegroup": 173
}
]
}