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{
"id": "mp-1209962",
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{
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{
"id": "mp-1017347",
"created_at": "2022-09-04T14:45:43.504631Z",
"structure_string": "Na1 Mg6 Nb1\n1.0\n4.443609 -4.448986 0.000000\n4.443609 4.448986 0.000000\n0.000000 0.000000 4.522066\nNa Mg Nb\n1 6 1\ndirect\n0.870328 0.129672 0.500000 Na\n0.371489 0.123035 0.500000 Mg\n0.876965 0.628511 0.500000 Mg\n0.141740 0.389197 0.000000 Mg\n0.610803 0.858260 0.000000 Mg\n0.607847 0.392153 0.000000 Mg\n0.143968 0.856032 0.000000 Mg\n0.376865 0.623135 0.500000 Nb\n",
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{
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"structure_string": "Ti3 Mn3 Te2 O16\n1.0\n3.007700 5.402753 0.000000\n-3.007700 5.402753 0.000000\n0.000000 0.460032 9.274832\nTi Mn Te O\n3 3 2 16\ndirect\n0.338721 0.837390 0.792986 Ti\n0.837390 0.338721 0.792986 Ti\n0.166466 0.166466 0.285450 Ti\n0.830711 0.830711 0.797279 Mn\n0.169144 0.662226 0.295719 Mn\n0.662226 0.169144 0.295719 Mn\n0.670637 0.670637 0.512555 Te\n0.335251 0.335251 0.012980 Te\n0.367356 0.836472 0.395870 O\n0.526134 0.526134 0.654170 O\n0.645664 0.645664 0.897375 O\n0.012406 0.012406 0.708635 O\n0.003635 0.003635 0.209701 O\n0.836472 0.367356 0.395870 O\n0.507040 0.948711 0.649807 O\n0.948711 0.507040 0.649807 O\n0.183385 0.183385 0.892061 O\n0.832331 0.832331 0.408017 O\n0.039942 0.461405 0.147480 O\n0.461405 0.039942 0.147480 O\n0.329182 0.329182 0.387223 O\n0.186267 0.648561 0.900233 O\n0.469229 0.469229 0.154936 O\n0.648561 0.186267 0.900233 O\n",
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"formula_full": "Ti3 Mn3 Te2 O16",
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{
"id": "mp-569895",
"created_at": "2022-09-04T14:45:39.896446Z",
"structure_string": "Eu2 Cl6\n1.0\n3.781099 -6.549056 0.000000\n3.781099 6.549056 0.000000\n0.000000 0.000000 4.233451\nEu Cl\n2 6\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.390284 0.303688 0.250000 Cl\n0.913404 0.609716 0.250000 Cl\n0.303688 0.913404 0.750000 Cl\n0.609716 0.696312 0.750000 Cl\n0.086596 0.390284 0.750000 Cl\n0.696312 0.086596 0.250000 Cl\n",
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"volume": 209.662753788919,
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"formula_full": "Eu2 Cl6",
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"energy": -50.13133684,
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{
"id": "mp-545369",
"created_at": "2022-09-04T14:45:41.795298Z",
"structure_string": "Cu2 Bi2 Te2 O2\n1.0\n4.061108 0.000000 0.000000\n0.000000 4.061108 0.000000\n0.000000 0.000000 9.623910\nCu Bi Te O\n2 2 2 2\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.872736 Bi\n0.500000 0.000000 0.127264 Bi\n0.000000 0.500000 0.319563 Te\n0.500000 0.000000 0.680437 Te\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Cu2 Bi2 Te2 O2",
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{
"id": "mp-1225792",
"created_at": "2022-09-04T14:45:38.928286Z",
"structure_string": "Er5 P12 Ir19\n1.0\n6.357926 -11.012252 0.000000\n6.357926 11.012252 0.000000\n0.000000 0.000000 3.964735\nEr P Ir\n5 12 19\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Er\n0.815158 0.815158 0.500000 Er\n0.184842 0.000000 0.500000 Er\n0.000000 0.184842 0.500000 Er\n0.688250 0.171038 0.500000 P\n0.828962 0.517212 0.500000 P\n0.482788 0.311750 0.500000 P\n0.171038 0.688250 0.500000 P\n0.517212 0.828962 0.500000 P\n0.311750 0.482788 0.500000 P\n0.641618 0.641618 0.000000 P\n0.358382 0.000000 0.000000 P\n0.000000 0.358382 0.000000 P\n0.177403 0.177403 0.000000 P\n0.822597 0.000000 0.000000 P\n0.000000 0.822597 0.000000 P\n0.806698 0.181192 0.000000 Ir\n0.818808 0.625506 0.000000 Ir\n0.374494 0.193302 0.000000 Ir\n0.181192 0.806698 0.000000 Ir\n0.625506 0.818808 0.000000 Ir\n0.193302 0.374494 0.000000 Ir\n0.461382 0.461382 0.000000 Ir\n0.538618 0.000000 0.000000 Ir\n0.000000 0.538618 0.000000 Ir\n0.283596 0.283596 0.500000 Ir\n0.716404 0.000000 0.500000 Ir\n0.000000 0.716404 0.500000 Ir\n0.866762 0.360811 0.500000 Ir\n0.639189 0.505952 0.500000 Ir\n0.494048 0.133238 0.500000 Ir\n0.360811 0.866762 0.500000 Ir\n0.505952 0.639189 0.500000 Ir\n0.133238 0.494048 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Mg7 Mo1\n1.0\n3.108864 -5.384711 0.000000\n3.108864 5.384711 0.000000\n0.000000 0.000000 4.934128\nMg Mo\n7 1\ndirect\n0.834506 0.669011 0.000000 Mg\n0.834506 0.165494 0.000000 Mg\n0.330989 0.165494 0.000000 Mg\n0.648553 0.824276 0.500000 Mg\n0.175724 0.824276 0.500000 Mg\n0.175724 0.351447 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.000000 Mo\n",
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{
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"structure_string": "Pm1 Dy3\n1.0\n-2.530851 2.530851 5.052765\n2.530851 -2.530851 5.052765\n2.530851 2.530851 -5.052765\nPm Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
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{
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"structure_string": "Cr2 S2 Br2\n1.0\n3.553350 0.000000 0.000000\n0.000000 4.744935 0.000000\n0.000000 0.000000 8.760497\nCr S Br\n2 2 2\ndirect\n0.500000 0.000000 0.882382 Cr\n0.000000 0.500000 0.117618 Cr\n0.500000 0.500000 0.935321 S\n0.000000 0.000000 0.064679 S\n0.000000 0.000000 0.677322 Br\n0.500000 0.500000 0.322678 Br\n",
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{
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"structure_string": "Mg10 Si18\n1.0\n5.502415 0.000000 0.000000\n-2.458550 6.817691 0.000000\n-1.252691 -2.061795 13.058359\nMg Si\n10 18\ndirect\n0.466751 0.468728 0.701146 Mg\n0.772191 0.917261 0.398013 Mg\n0.556081 0.148439 0.538880 Mg\n0.179257 0.742604 0.394443 Mg\n0.029763 0.682881 0.608534 Mg\n0.109948 0.340215 0.460917 Mg\n0.664476 0.627159 0.024841 Mg\n0.172491 0.245081 0.885793 Mg\n0.359542 0.809771 0.182102 Mg\n0.615801 0.023993 0.967093 Mg\n0.077272 0.317404 0.100809 Si\n0.720080 0.358115 0.870290 Si\n0.308240 0.106887 0.329184 Si\n0.732489 0.927092 0.699290 Si\n0.734490 0.206359 0.268928 Si\n0.394020 0.029837 0.755971 Si\n0.755291 0.613109 0.241562 Si\n0.238572 0.701651 0.819379 Si\n0.926067 0.967476 0.192712 Si\n0.094490 0.103565 0.620178 Si\n0.844572 0.779412 0.845742 Si\n0.116055 0.987580 0.029606 Si\n0.302836 0.459238 0.279970 Si\n0.920340 0.362989 0.713442 Si\n0.556667 0.294973 0.115212 Si\n0.151416 0.600433 0.990065 Si\n0.513859 0.691902 0.541513 Si\n0.686907 0.485746 0.424213 Si\n",
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{
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"structure_string": "Ce2 Pb2 Au2\n1.0\n2.473014 -4.283385 0.000000\n2.473014 4.283385 0.000000\n0.000000 0.000000 7.475913\nCe Pb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
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"density_atomic": 0.037882909770205815,
"volume": 158.3827651148087,
"volume_molar": 15.896721757989926,
"formula_full": "Ce2 Pb2 Au2",
"formula_reduced": "CePbAu",
"formula_anonymous": "ABC",
"energy": -28.82933932,
"energy_per_atom": -4.8048898866666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.82933932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2726296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.639000Z",
"spacegroup": 194
}
]
}