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{
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{
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{
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"structure_string": "Er4 Ni1 Sn8\n1.0\n0.000000 0.000000 4.390375\n4.386006 0.000000 0.000000\n0.000000 16.910116 0.000000\nEr Ni Sn\n4 1 8\ndirect\n0.250000 0.000000 0.095550 Er\n0.250000 0.500000 0.601938 Er\n0.750000 0.500000 0.395994 Er\n0.750000 0.000000 0.898842 Er\n0.250000 0.000000 0.309155 Ni\n0.250000 0.500000 0.233648 Sn\n0.250000 0.000000 0.745014 Sn\n0.750000 0.000000 0.235437 Sn\n0.750000 0.500000 0.754731 Sn\n0.250000 0.000000 0.454645 Sn\n0.250000 0.500000 0.934172 Sn\n0.750000 0.500000 0.057070 Sn\n0.750000 0.000000 0.571803 Sn\n",
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{
"id": "mp-706586",
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"structure_string": "H16 N4 Cl4 O16\n1.0\n6.012358 0.000000 0.000000\n0.000000 7.365553 0.000000\n0.000000 0.000000 9.063568\nH N Cl O\n16 4 4 16\ndirect\n0.250000 0.884608 0.715592 H\n0.250000 0.615392 0.215592 H\n0.750000 0.115392 0.284408 H\n0.750000 0.384608 0.784408 H\n0.250000 0.686530 0.809357 H\n0.250000 0.813470 0.309357 H\n0.750000 0.313470 0.190643 H\n0.750000 0.186530 0.690643 H\n0.389443 0.866395 0.876210 H\n0.110557 0.633605 0.376210 H\n0.889443 0.133605 0.123790 H\n0.610557 0.366395 0.623790 H\n0.610557 0.133605 0.123790 H\n0.889443 0.366395 0.623790 H\n0.110557 0.866395 0.876210 H\n0.389443 0.633605 0.376210 H\n0.250000 0.826662 0.818733 N\n0.250000 0.673338 0.318733 N\n0.750000 0.173338 0.181267 N\n0.750000 0.326662 0.681267 N\n0.250000 0.307126 0.925345 Cl\n0.250000 0.192874 0.425345 Cl\n0.750000 0.692874 0.074655 Cl\n0.750000 0.807126 0.574655 Cl\n0.250000 0.424918 0.794552 O\n0.250000 0.075082 0.294552 O\n0.750000 0.575082 0.205448 O\n0.750000 0.924918 0.705448 O\n0.250000 0.416159 0.058568 O\n0.250000 0.083841 0.558568 O\n0.750000 0.583841 0.941432 O\n0.750000 0.916159 0.441432 O\n0.051689 0.191910 0.921731 O\n0.448311 0.308090 0.421731 O\n0.551689 0.808090 0.078269 O\n0.948311 0.691910 0.578269 O\n0.948311 0.808090 0.078269 O\n0.551689 0.691910 0.578269 O\n0.448311 0.191910 0.921731 O\n0.051689 0.308090 0.421731 O\n",
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{
"id": "mp-867293",
"created_at": "2022-09-04T14:39:10.126292Z",
"structure_string": "Li1 Co2 Si1\n1.0\n0.000000 2.738979 2.738979\n2.738979 0.000000 2.738979\n2.738979 2.738979 0.000000\nLi Co Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1219112",
"created_at": "2022-09-04T14:39:10.130762Z",
"structure_string": "Sm2 B8 Ir4 Os4\n1.0\n0.000000 0.000000 4.009435\n7.611137 0.000000 0.000000\n0.000000 7.611137 0.000000\nSm B Ir Os\n2 8 4 4\ndirect\n0.248793 0.250000 0.250000 Sm\n0.748793 0.750000 0.750000 Sm\n0.363066 0.911852 0.034792 B\n0.363066 0.588148 0.465208 B\n0.863066 0.534792 0.088148 B\n0.863066 0.965208 0.411852 B\n0.640537 0.088863 0.972785 B\n0.640537 0.411137 0.527215 B\n0.140537 0.472785 0.911137 B\n0.140537 0.027215 0.588863 B\n0.135956 0.404798 0.640220 Ir\n0.135956 0.095202 0.859780 Ir\n0.635956 0.140220 0.595202 Ir\n0.635956 0.359780 0.904798 Ir\n0.861045 0.603716 0.358821 Os\n0.861045 0.896284 0.141179 Os\n0.361045 0.858821 0.396284 Os\n0.361045 0.641179 0.103716 Os\n",
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{
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{
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{
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{
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{
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{
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"density": 10.708011176627062,
"density_atomic": 0.06599368370497723,
"volume": 60.61186124844735,
"volume_molar": 9.12532900409348,
"formula_full": "Ti2 Ir1 Rh1",
"formula_reduced": "Ti2IrRh",
"formula_anonymous": "ABC2",
"energy": -35.13591408,
"energy_per_atom": -8.78397852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.13591408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.971000Z",
"spacegroup": 225
}
]
}