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{
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{
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{
"id": "mp-571246",
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"structure_string": "Ge8 Br32\n1.0\n12.073757 0.000000 0.000000\n0.000000 12.073757 0.000000\n0.000000 0.000000 12.073757\nGe Br\n8 32\ndirect\n0.868472 0.631528 0.368472 Ge\n0.131528 0.368472 0.631528 Ge\n0.368472 0.868472 0.631528 Ge\n0.631528 0.368472 0.868472 Ge\n0.631528 0.131528 0.368472 Ge\n0.368472 0.631528 0.131528 Ge\n0.131528 0.131528 0.131528 Ge\n0.868472 0.868472 0.868472 Ge\n0.485761 0.757998 0.528502 Br\n0.242002 0.028502 0.014239 Br\n0.757998 0.528502 0.485761 Br\n0.242002 0.471498 0.514239 Br\n0.471498 0.985761 0.742002 Br\n0.014239 0.242002 0.028502 Br\n0.514239 0.242002 0.471498 Br\n0.742002 0.471498 0.985761 Br\n0.258332 0.758332 0.741668 Br\n0.028502 0.485761 0.742002 Br\n0.528502 0.485761 0.757998 Br\n0.971498 0.985761 0.757998 Br\n0.758332 0.758332 0.758332 Br\n0.971498 0.514239 0.257998 Br\n0.241668 0.241668 0.241668 Br\n0.528502 0.014239 0.257998 Br\n0.985761 0.742002 0.471498 Br\n0.028502 0.014239 0.242002 Br\n0.741668 0.258332 0.758332 Br\n0.514239 0.257998 0.971498 Br\n0.758332 0.741668 0.258332 Br\n0.257998 0.971498 0.514239 Br\n0.742002 0.028502 0.485761 Br\n0.741668 0.241668 0.258332 Br\n0.985761 0.757998 0.971498 Br\n0.257998 0.528502 0.014239 Br\n0.757998 0.971498 0.985761 Br\n0.471498 0.514239 0.242002 Br\n0.241668 0.258332 0.741668 Br\n0.258332 0.741668 0.241668 Br\n0.485761 0.742002 0.028502 Br\n0.014239 0.257998 0.528502 Br\n",
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{
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"created_at": "2022-09-04T14:40:24.484293Z",
"structure_string": "Li8 Ge2 O8\n1.0\n3.716275 -3.939777 0.000000\n3.716275 3.939777 0.000000\n0.000000 0.000000 6.138365\nLi Ge O\n8 2 8\ndirect\n0.421159 0.125382 0.750000 Li\n0.578841 0.874618 0.250000 Li\n0.838143 0.161857 0.000000 Li\n0.161857 0.838143 0.500000 Li\n0.161857 0.838143 0.000000 Li\n0.838143 0.161857 0.500000 Li\n0.874618 0.578841 0.250000 Li\n0.125382 0.421159 0.750000 Li\n0.661299 0.661299 0.750000 Ge\n0.338701 0.338701 0.250000 Ge\n0.655775 0.266826 0.250000 O\n0.344225 0.733174 0.750000 O\n0.203708 0.203708 0.007548 O\n0.796292 0.796292 0.507548 O\n0.203708 0.203708 0.492452 O\n0.796292 0.796292 0.992452 O\n0.266826 0.655775 0.250000 O\n0.733174 0.344225 0.750000 O\n",
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{
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"structure_string": "Er2 Ni12 P7\n1.0\n4.510826 -7.812979 0.000000\n4.510826 7.812979 0.000000\n0.000000 0.000000 3.666044\nEr Ni P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.101117 0.394182 0.000000 Ni\n0.293065 0.898883 0.000000 Ni\n0.605818 0.706935 0.000000 Ni\n0.819414 0.608114 0.000000 Ni\n0.788700 0.180586 0.000000 Ni\n0.391886 0.211300 0.000000 Ni\n0.048865 0.764736 0.500000 Ni\n0.715871 0.951135 0.500000 Ni\n0.235264 0.284129 0.500000 Ni\n0.883722 0.427471 0.500000 Ni\n0.543749 0.116278 0.500000 Ni\n0.572529 0.456251 0.500000 Ni\n0.074573 0.627140 0.000000 P\n0.552567 0.925427 0.000000 P\n0.372860 0.447433 0.000000 P\n0.778665 0.739420 0.500000 P\n0.960755 0.221335 0.500000 P\n0.260580 0.039245 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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{
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"structure_string": "Tb1 Mn4 Al8\n1.0\n0.000000 0.000000 5.150935\n-4.394372 4.394372 2.575467\n-4.394372 -4.394372 2.575467\nTb Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.336664 0.663336 Al\n0.000000 0.663336 0.336664 Al\n0.663336 0.336664 0.336664 Al\n0.336664 0.663336 0.663336 Al\n0.500000 0.774746 0.225254 Al\n0.500000 0.225254 0.774746 Al\n0.725254 0.774746 0.774746 Al\n0.274746 0.225254 0.225254 Al\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:11.216769Z",
"structure_string": "Tl12 Bi4 I24\n1.0\n9.278990 0.000000 0.000000\n0.000000 13.962085 0.000000\n0.000000 3.470970 13.579916\nTl Bi I\n12 4 24\ndirect\n0.159315 0.691732 0.046727 Tl\n0.123150 0.869143 0.350163 Tl\n0.840685 0.308268 0.953273 Tl\n0.858588 0.514912 0.205863 Tl\n0.358588 0.985088 0.794137 Tl\n0.659315 0.808268 0.953273 Tl\n0.623150 0.630857 0.649837 Tl\n0.641412 0.014912 0.205863 Tl\n0.376850 0.369143 0.350163 Tl\n0.340685 0.191732 0.046727 Tl\n0.876850 0.130857 0.649837 Tl\n0.141412 0.485088 0.794137 Tl\n0.996361 0.201460 0.266654 Bi\n0.496361 0.298540 0.733346 Bi\n0.003639 0.798540 0.733346 Bi\n0.503639 0.701460 0.266654 Bi\n0.857716 0.619597 0.892005 I\n0.835990 0.031314 0.402803 I\n0.485850 0.818264 0.425081 I\n0.192730 0.207275 0.812125 I\n0.164010 0.968686 0.597197 I\n0.014150 0.318264 0.425081 I\n0.807270 0.792725 0.187875 I\n0.642284 0.119597 0.892005 I\n0.988424 0.085619 0.102396 I\n0.307270 0.707275 0.812125 I\n0.335990 0.468686 0.597197 I\n0.511576 0.585619 0.102396 I\n0.801527 0.383767 0.683777 I\n0.357716 0.880403 0.107995 I\n0.142284 0.380403 0.107995 I\n0.514150 0.181736 0.574919 I\n0.488424 0.414381 0.897604 I\n0.664010 0.531314 0.402803 I\n0.985850 0.681736 0.574919 I\n0.011576 0.914381 0.897604 I\n0.698473 0.883767 0.683777 I\n0.198473 0.616233 0.316223 I\n0.301527 0.116233 0.316223 I\n0.692730 0.292725 0.187875 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-I-Tl",
"density": 5.978534698929383,
"density_atomic": 0.022735888117467483,
"volume": 1759.3330769986012,
"volume_molar": 26.487378583523736,
"formula_full": "Tl12 Bi4 I24",
"formula_reduced": "Tl3BiI6",
"formula_anonymous": "AB3C6",
"energy": -113.28012914,
"energy_per_atom": -2.8320032285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.18412914,
"band_gap": 2.4589,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.639000Z",
"spacegroup": 14
},
{
"id": "mp-1519514",
"created_at": "2022-09-04T14:40:11.916976Z",
"structure_string": "Na1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.030851 -4.030851\n4.030851 -0.000000 -4.030851\n4.030851 -4.030851 -0.000000\nNa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.729348 0.270652 0.270652 O\n0.270652 0.729348 0.729348 O\n0.729348 0.270652 0.729348 O\n0.270652 0.729348 0.270652 O\n0.729348 0.729348 0.270652 O\n0.270652 0.270652 0.729348 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ca-Dy-Fe-Na-O",
"density": 4.784552393297462,
"density_atomic": 0.0763448541829488,
"volume": 130.9845975478128,
"volume_molar": 7.888076838248796,
"formula_full": "Na1 Ca1 Dy1 Fe1 O6",
"formula_reduced": "NaCaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.15411311,
"energy_per_atom": -6.815411311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.77611311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.641000Z",
"spacegroup": 216
}
]
}