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{
"id": "mp-1213808",
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"structure_string": "Ce4 Fe4 B16\n1.0\n0.000000 0.000000 3.465702\n5.945760 0.000000 0.000000\n0.000000 11.523509 0.000000\nCe Fe B\n4 4 16\ndirect\n0.500000 0.373376 0.149832 Ce\n0.500000 0.626624 0.850168 Ce\n0.500000 0.126624 0.649832 Ce\n0.500000 0.873376 0.350168 Ce\n0.500000 0.366044 0.410373 Fe\n0.500000 0.633956 0.589627 Fe\n0.500000 0.133956 0.910373 Fe\n0.500000 0.866044 0.089627 Fe\n0.000000 0.110110 0.045028 B\n0.000000 0.889890 0.954972 B\n0.000000 0.389890 0.545028 B\n0.000000 0.610110 0.454972 B\n0.000000 0.142133 0.466564 B\n0.000000 0.857867 0.533436 B\n0.000000 0.357867 0.966564 B\n0.000000 0.642133 0.033436 B\n0.000000 0.023646 0.188656 B\n0.000000 0.976354 0.811344 B\n0.000000 0.476354 0.688656 B\n0.000000 0.523646 0.311344 B\n0.000000 0.221007 0.316295 B\n0.000000 0.778993 0.683705 B\n0.000000 0.278993 0.816295 B\n0.000000 0.721007 0.183705 B\n",
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{
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"structure_string": "Ta4 Cr2 O16\n1.0\n2.909923 9.885588 0.000000\n-2.909923 9.885588 0.000000\n0.000000 0.162803 4.979457\nTa Cr O\n4 2 16\ndirect\n0.671018 0.073944 0.246832 Ta\n0.926056 0.328982 0.253168 Ta\n0.328982 0.926056 0.753168 Ta\n0.073944 0.671018 0.746832 Ta\n0.347647 0.652353 0.250000 Cr\n0.652353 0.347647 0.750000 Cr\n0.774246 0.107935 0.914226 O\n0.892065 0.225754 0.585774 O\n0.225754 0.892065 0.085774 O\n0.107935 0.774246 0.414226 O\n0.570600 0.327991 0.420572 O\n0.672009 0.429400 0.079428 O\n0.429400 0.672009 0.579428 O\n0.327991 0.570600 0.920572 O\n0.761889 0.917906 0.575650 O\n0.082094 0.238111 0.924350 O\n0.241674 0.388245 0.646138 O\n0.611755 0.758326 0.853862 O\n0.758326 0.611755 0.353862 O\n0.388245 0.241674 0.146138 O\n0.917906 0.761889 0.075650 O\n0.238111 0.082094 0.424350 O\n",
"nsites": 22,
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"volume": 286.4811066999708,
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"formula_full": "Ta4 Cr2 O16",
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{
"id": "mp-1301359",
"created_at": "2022-09-04T14:42:23.423600Z",
"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000069 -1.491845 2.441416\n-3.386178 -4.016263 -2.456922\n8.389863 -8.071598 -4.944293\nLi Co Ni O\n6 4 2 12\ndirect\n0.498712 0.669685 0.159098 Li\n0.998711 0.163764 0.672922 Li\n0.498570 0.987792 0.504844 Li\n0.998598 0.495776 0.992204 Li\n0.998142 0.835945 0.330505 Li\n0.497868 0.334577 0.837272 Li\n0.499805 0.499344 0.498104 Co\n0.998179 0.997151 0.998447 Co\n0.999173 0.332183 0.334711 Co\n0.497428 0.831896 0.833972 Co\n0.998136 0.664296 0.666579 Ni\n0.499206 0.165347 0.164057 Ni\n0.000260 0.723981 0.495673 O\n0.498531 0.223720 0.999352 O\n0.499290 0.113239 0.336704 O\n0.996330 0.607071 0.832597 O\n0.999187 0.401589 0.184094 O\n0.495656 0.900339 0.676881 O\n0.999171 0.925634 0.156854 O\n0.500635 0.431125 0.652302 O\n0.499512 0.550234 0.340244 O\n0.997742 0.055142 0.841531 O\n0.999556 0.276665 0.488977 O\n0.497826 0.773514 0.990854 O\n",
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"volume": 204.72276976187857,
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"formula_full": "Li6 Co4 Ni2 O12",
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"spacegroup": 11
},
{
"id": "mp-1215203",
"created_at": "2022-09-04T14:42:23.577802Z",
"structure_string": "Zr4 V4 Cu4\n1.0\n2.552871 -4.523106 0.000000\n2.552871 4.523106 0.000000\n0.000000 0.000000 8.461914\nZr V Cu\n4 4 4\ndirect\n0.328346 0.671654 0.184830 Zr\n0.664493 0.335507 0.311215 Zr\n0.664493 0.335507 0.688785 Zr\n0.328346 0.671654 0.815170 Zr\n0.835382 0.164618 0.000000 V\n0.176333 0.346436 0.500000 V\n0.653564 0.823667 0.500000 V\n0.177314 0.822686 0.500000 V\n0.000220 0.999780 0.247067 Cu\n0.000220 0.999780 0.752933 Cu\n0.832195 0.660864 0.000000 Cu\n0.339136 0.167805 0.000000 Cu\n",
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"elements": [
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"density": 6.992032227459714,
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"volume": 195.41785340024964,
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"formula_full": "Zr4 V4 Cu4",
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"formula_anonymous": "ABC",
"energy": -87.37217595,
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"spacegroup": 38
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{
"id": "mp-1218859",
"created_at": "2022-09-04T14:42:23.377503Z",
"structure_string": "Sr4 Ca2 Ti6 O18\n1.0\n0.000000 3.940533 11.753949\n3.918218 0.000000 11.753949\n3.918218 3.940533 0.000000\nSr Ca Ti O\n4 2 6 18\ndirect\n0.749931 0.250069 0.749931 Sr\n0.583266 0.083259 0.916741 Sr\n0.916741 0.416734 0.583266 Sr\n0.249998 0.750002 0.249998 Sr\n0.083400 0.583328 0.416672 Ca\n0.416672 0.916600 0.083400 Ca\n0.333738 0.833398 0.666264 Ti\n0.666264 0.166600 0.333738 Ti\n0.999999 0.500001 0.999999 Ti\n0.166602 0.666262 0.833400 Ti\n0.499999 0.000001 0.499999 Ti\n0.833400 0.333736 0.166602 Ti\n0.223417 0.776583 0.776428 O\n0.554262 0.112335 0.443073 O\n0.887665 0.445738 0.109670 O\n0.443073 0.890330 0.554262 O\n0.776428 0.223572 0.223417 O\n0.109670 0.556927 0.887665 O\n0.094241 0.091085 0.908915 O\n0.425220 0.425602 0.574398 O\n0.760613 0.757875 0.242125 O\n0.574398 0.574780 0.425220 O\n0.908915 0.905759 0.094241 O\n0.242125 0.239387 0.760613 O\n0.415681 0.417117 0.084310 O\n0.750006 0.749994 0.750006 O\n0.084310 0.082892 0.415681 O\n0.250006 0.249994 0.250006 O\n0.582883 0.584319 0.917108 O\n0.917108 0.915690 0.582883 O\n",
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"elements": [
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"density": 4.601666190981033,
"density_atomic": 0.0826540032190344,
"volume": 362.9588263317329,
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"formula_full": "Sr4 Ca2 Ti6 O18",
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{
"id": "mp-1210440",
"created_at": "2022-09-04T14:42:21.704954Z",
"structure_string": "Pr8 Mg4 Si16\n1.0\n6.108430 0.000000 0.000000\n0.000000 6.108430 0.000000\n-3.054215 -3.054215 17.024094\nPr Mg Si\n8 4 16\ndirect\n0.800548 0.052138 0.601095 Pr\n0.800548 0.548958 0.601095 Pr\n0.798958 0.550548 0.101095 Pr\n0.449701 0.201196 0.899403 Pr\n0.449701 0.698207 0.899403 Pr\n0.302138 0.550548 0.101095 Pr\n0.451196 0.199701 0.399403 Pr\n0.948207 0.199701 0.399403 Pr\n0.125061 0.374577 0.250122 Mg\n0.125061 0.875544 0.250122 Mg\n0.125544 0.875061 0.750122 Mg\n0.624577 0.875061 0.750122 Mg\n0.264336 0.500566 0.528672 Si\n0.264336 0.028106 0.528672 Si\n0.278106 0.014336 0.028672 Si\n0.985791 0.719368 0.971581 Si\n0.985791 0.252214 0.971581 Si\n0.750566 0.014336 0.028672 Si\n0.969368 0.735791 0.471581 Si\n0.502214 0.735791 0.471581 Si\n0.333943 0.528342 0.667885 Si\n0.333943 0.139543 0.667885 Si\n0.389543 0.083943 0.167885 Si\n0.916081 0.610198 0.832162 Si\n0.916081 0.221964 0.832162 Si\n0.778342 0.083943 0.167885 Si\n0.860198 0.666081 0.332162 Si\n0.471964 0.666081 0.332162 Si\n",
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"formula_full": "Pr8 Mg4 Si16",
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{
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"structure_string": "Y2 Zn6 P6\n1.0\n1.998342 -3.461229 0.000000\n1.998342 3.461229 0.000000\n0.000000 0.000000 19.883569\nY Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.128315 Zn\n0.666667 0.333333 0.871685 Zn\n0.666667 0.333333 0.628315 Zn\n0.333333 0.666667 0.371685 Zn\n0.333333 0.666667 0.584090 P\n0.666667 0.333333 0.415910 P\n0.666667 0.333333 0.084090 P\n0.333333 0.666667 0.915910 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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{
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"structure_string": "Ge4 N4 O2\n1.0\n0.000000 3.054444 0.000000\n-6.191342 1.527222 -0.008897\n-1.396595 0.000000 5.602692\nGe N O\n4 4 2\ndirect\n0.083612 0.832774 0.788609 Ge\n0.657086 0.685827 0.335109 Ge\n0.342914 0.314173 0.664891 Ge\n0.916388 0.167226 0.211391 Ge\n0.501255 0.997489 0.749675 N\n0.175879 0.648241 0.571678 N\n0.824121 0.351759 0.428322 N\n0.498745 0.002511 0.250325 N\n0.163242 0.673517 0.103601 O\n0.836758 0.326483 0.896399 O\n",
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"formula_full": "Ge4 N4 O2",
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{
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"structure_string": "Ca1 Ce1 Mg2\n1.0\n0.000000 3.933176 3.933176\n3.933176 0.000000 3.933176\n3.933176 3.933176 0.000000\nCa Ce Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Ca1 Ce1 Mg2",
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{
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"structure_string": "Ce1 Mg14 Si1\n1.0\n3.184615 -5.515915 0.000000\n3.184615 5.515915 0.000000\n0.000000 0.000000 10.401610\nCe Mg Si\n1 14 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.007648 0.503824 0.000000 Mg\n0.997011 0.498505 0.500000 Mg\n0.496176 0.992352 0.000000 Mg\n0.501495 0.002989 0.500000 Mg\n0.496176 0.503824 0.000000 Mg\n0.501495 0.498505 0.500000 Mg\n0.165071 0.834929 0.256486 Mg\n0.165071 0.834929 0.743514 Mg\n0.165071 0.330142 0.256486 Mg\n0.165071 0.330142 0.743514 Mg\n0.669858 0.834929 0.256486 Mg\n0.669858 0.834929 0.743514 Mg\n0.666667 0.333333 0.243839 Mg\n0.666667 0.333333 0.756161 Mg\n0.000000 0.000000 0.500000 Si\n",
"nsites": 16,
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{
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"structure_string": "In4 Cu2\n1.0\n-3.593269 3.593269 2.550470\n3.593269 -3.593269 2.550470\n3.593269 3.593269 -2.550470\nIn Cu\n4 2\ndirect\n0.152871 0.652871 0.805741 In\n0.847129 0.347129 0.194259 In\n0.347129 0.152871 0.500000 In\n0.652871 0.847129 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"volume_molar": 13.220848364162748,
"formula_full": "In4 Cu2",
"formula_reduced": "In2Cu",
"formula_anonymous": "AB2",
"energy": -18.38835461,
"energy_per_atom": -3.0647257683333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38835461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.868000Z",
"spacegroup": 140
},
{
"id": "mp-1215336",
"created_at": "2022-09-04T14:42:24.414319Z",
"structure_string": "Zr1 Al6 Mo1\n1.0\n3.875092 0.000000 0.000000\n0.000000 3.875092 0.000000\n0.000000 0.000000 8.694015\nZr Al Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.242748 Al\n0.500000 0.000000 0.757252 Al\n0.500000 0.000000 0.242748 Al\n0.000000 0.500000 0.757252 Al\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Zr",
"density": 4.439727756244223,
"density_atomic": 0.061278138857766826,
"volume": 130.55226789065614,
"volume_molar": 9.827551672184494,
"formula_full": "Zr1 Al6 Mo1",
"formula_reduced": "ZrAl6Mo",
"formula_anonymous": "ABC6",
"energy": -44.91203424,
"energy_per_atom": -5.61400428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.91203424,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0007055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.896000Z",
"spacegroup": 123
}
]
}