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{
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{
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{
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"structure_string": "Cu2 Ge1 Se3\n1.0\n-2.020939 2.788921 5.926492\n2.020939 -2.788921 5.926492\n2.020939 2.788921 -5.926492\nCu Ge Se\n2 1 3\ndirect\n0.095426 0.832731 0.262695 Cu\n0.429965 0.167269 0.262695 Cu\n0.733373 0.500000 0.233373 Ge\n0.667880 0.670782 0.997098 Se\n0.326316 0.329218 0.997098 Se\n0.009041 0.000000 0.009041 Se\n",
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},
{
"id": "mp-567203",
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{
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"created_at": "2022-09-04T14:46:13.077477Z",
"structure_string": "Ho2 Ga4 Fe13 C2\n1.0\n6.508276 0.000000 0.000000\n0.869598 6.467104 0.000000\n0.884103 0.678953 6.520419\nHo Ga Fe C\n2 4 13 2\ndirect\n0.662664 0.661249 0.662726 Ho\n0.334836 0.338297 0.335990 Ho\n0.850107 0.329691 0.327444 Ga\n0.648588 0.659721 0.136526 Ga\n0.658447 0.149974 0.671285 Ga\n0.166658 0.663620 0.665302 Ga\n0.712759 0.993593 0.287967 Fe\n0.007400 0.289078 0.714735 Fe\n0.283575 0.714712 0.003636 Fe\n0.001134 0.712603 0.286257 Fe\n0.711507 0.284703 0.999418 Fe\n0.291238 0.006573 0.713676 Fe\n0.904670 0.907679 0.909094 Fe\n0.095984 0.094365 0.090742 Fe\n0.003712 0.501343 0.998895 Fe\n0.492168 0.004767 0.005620 Fe\n0.004044 0.997515 0.497937 Fe\n0.341712 0.341951 0.865621 Fe\n0.340186 0.858548 0.335819 Fe\n0.491343 0.988983 0.491685 C\n0.997269 0.501035 0.499625 C\n",
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{
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"structure_string": "Co1 H3\n1.0\n2.611335 0.000000 0.000000\n0.000000 2.611335 0.000000\n0.000000 0.000000 2.611335\nCo H\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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{
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"structure_string": "Nb40 As24\n1.0\n3.540661 0.000000 0.000000\n0.000000 11.886265 0.000000\n0.000000 0.000000 26.330929\nNb As\n40 24\ndirect\n0.250000 0.416632 0.533095 Nb\n0.250000 0.932740 0.397369 Nb\n0.250000 0.289020 0.876527 Nb\n0.750000 0.789020 0.623473 Nb\n0.750000 0.055750 0.849060 Nb\n0.250000 0.555750 0.650940 Nb\n0.750000 0.381069 0.224091 Nb\n0.750000 0.147637 0.136725 Nb\n0.750000 0.303310 0.453824 Nb\n0.750000 0.444250 0.349060 Nb\n0.250000 0.944250 0.150940 Nb\n0.750000 0.894411 0.498345 Nb\n0.750000 0.039538 0.323124 Nb\n0.250000 0.344937 0.738786 Nb\n0.750000 0.196690 0.953824 Nb\n0.750000 0.432740 0.102631 Nb\n0.250000 0.881069 0.275909 Nb\n0.250000 0.155063 0.238786 Nb\n0.750000 0.916632 0.966905 Nb\n0.250000 0.803310 0.046176 Nb\n0.250000 0.852363 0.863275 Nb\n0.250000 0.960462 0.676876 Nb\n0.750000 0.352363 0.636725 Nb\n0.250000 0.083368 0.033095 Nb\n0.750000 0.710980 0.123473 Nb\n0.750000 0.118931 0.724091 Nb\n0.750000 0.460462 0.823124 Nb\n0.750000 0.844937 0.761214 Nb\n0.750000 0.655063 0.261214 Nb\n0.250000 0.618931 0.775909 Nb\n0.750000 0.605589 0.998345 Nb\n0.750000 0.583368 0.466905 Nb\n0.750000 0.067260 0.602631 Nb\n0.250000 0.539538 0.176876 Nb\n0.250000 0.394411 0.001655 Nb\n0.250000 0.567260 0.897369 Nb\n0.250000 0.647637 0.363275 Nb\n0.250000 0.105589 0.501655 Nb\n0.250000 0.696690 0.546176 Nb\n0.250000 0.210980 0.376527 Nb\n0.250000 0.051851 0.923616 As\n0.750000 0.807685 0.343275 As\n0.750000 0.692315 0.843275 As\n0.750000 0.246960 0.802388 As\n0.750000 0.503458 0.720177 As\n0.750000 0.080399 0.427508 As\n0.250000 0.003458 0.779823 As\n0.250000 0.746960 0.697612 As\n0.250000 0.919601 0.572492 As\n0.750000 0.948149 0.076384 As\n0.750000 0.419601 0.927508 As\n0.750000 0.249087 0.549144 As\n0.750000 0.250913 0.049144 As\n0.750000 0.996542 0.220177 As\n0.250000 0.749087 0.950856 As\n0.750000 0.551851 0.576384 As\n0.250000 0.753040 0.197612 As\n0.250000 0.580399 0.072492 As\n0.250000 0.448149 0.423616 As\n0.250000 0.750913 0.450856 As\n0.250000 0.192315 0.656725 As\n0.250000 0.307685 0.156725 As\n0.750000 0.253040 0.302388 As\n0.250000 0.496542 0.279823 As\n",
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{
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"structure_string": "Sr4 Tl1 Cu2 Bi1 O10\n1.0\n-2.644376 2.644376 9.132675\n2.644376 -2.644376 9.132675\n2.644376 2.644376 -9.132675\nSr Tl Cu Bi O\n4 1 2 1 10\ndirect\n0.352027 0.852027 0.500000 Sr\n0.852027 0.352027 0.500000 Sr\n0.147973 0.647973 0.500000 Sr\n0.647973 0.147973 0.500000 Sr\n0.500000 0.500000 0.000000 Tl\n0.752855 0.752855 0.000000 Cu\n0.247145 0.247145 0.000000 Cu\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.879593 0.879593 0.000000 O\n0.385948 0.385948 0.000000 O\n0.614052 0.614052 0.000000 O\n0.120407 0.120407 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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{
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"volume_molar": 12.857089149110891,
"formula_full": "Ho3 In3 Rh3",
"formula_reduced": "HoInRh",
"formula_anonymous": "ABC",
"energy": -50.87067514,
"energy_per_atom": -5.652297237777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.87067514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.786000Z",
"spacegroup": 189
},
{
"id": "mp-1205491",
"created_at": "2022-09-04T14:46:13.067502Z",
"structure_string": "Dy2 Cu4 Sn5\n1.0\n4.495989 0.000000 0.000000\n0.000000 4.495989 0.000000\n-2.247995 -2.247995 11.894275\nDy Cu Sn\n2 4 5\ndirect\n0.001130 0.001130 0.002260 Dy\n0.679940 0.679940 0.359880 Dy\n0.091245 0.591245 0.182490 Cu\n0.591245 0.091245 0.182490 Cu\n0.127785 0.127785 0.255571 Cu\n0.225499 0.225499 0.450998 Cu\n0.284221 0.784221 0.568442 Sn\n0.784221 0.284221 0.568442 Sn\n0.406062 0.906062 0.812123 Sn\n0.906062 0.406062 0.812123 Sn\n0.528590 0.528590 0.057179 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Sn"
],
"chemical_system": "Cu-Dy-Sn",
"density": 8.099536344984621,
"density_atomic": 0.045751383327164045,
"volume": 240.4298886733104,
"volume_molar": 13.162751204561863,
"formula_full": "Dy2 Cu4 Sn5",
"formula_reduced": "Dy2Cu4Sn5",
"formula_anonymous": "A2B4C5",
"energy": -48.08304533,
"energy_per_atom": -4.371185939090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.08304533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.039000Z",
"spacegroup": 107
}
]
}