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{
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{
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{
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},
{
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"structure_string": "Nd2 In4 Ir2\n1.0\n2.214220 -5.207025 0.000000\n2.214220 5.207025 0.000000\n0.000000 0.000000 8.072912\nNd In Ir\n2 4 2\ndirect\n0.930036 0.069964 0.750000 Nd\n0.069964 0.930036 0.250000 Nd\n0.644949 0.355051 0.551494 In\n0.355051 0.644949 0.448506 In\n0.644949 0.355051 0.948506 In\n0.355051 0.644949 0.051494 In\n0.781485 0.218515 0.250000 Ir\n0.218515 0.781485 0.750000 Ir\n",
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"elements": [
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],
"chemical_system": "In-Ir-Nd",
"density": 10.099450990366607,
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"volume": 186.1532599749374,
"volume_molar": 14.01301418127434,
"formula_full": "Nd2 In4 Ir2",
"formula_reduced": "NdIn2Ir",
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"updated_at": "2021-11-28T01:35:18.132000Z",
"spacegroup": 63
},
{
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"structure_string": "Dy12 Ni6 Pb1\n1.0\n-4.845056 4.845056 4.845056\n4.845056 -4.845056 4.845056\n4.845056 4.845056 -4.845056\nDy Ni Pb\n12 6 1\ndirect\n0.812050 0.695147 0.507197 Dy\n0.187950 0.304853 0.492803 Dy\n0.187950 0.695147 0.883097 Dy\n0.812050 0.304853 0.116903 Dy\n0.695147 0.507197 0.812050 Dy\n0.304853 0.492803 0.187950 Dy\n0.695147 0.883097 0.187950 Dy\n0.304853 0.116903 0.812050 Dy\n0.507197 0.812050 0.695147 Dy\n0.492803 0.187950 0.304853 Dy\n0.116903 0.812050 0.304853 Dy\n0.883097 0.187950 0.695147 Dy\n0.875821 0.375821 0.500000 Ni\n0.124179 0.624179 0.500000 Ni\n0.375821 0.500000 0.875821 Ni\n0.624179 0.500000 0.124179 Ni\n0.500000 0.875821 0.375821 Ni\n0.500000 0.124179 0.624179 Ni\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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],
"chemical_system": "Dy-Ni-Pb",
"density": 9.15916205357229,
"density_atomic": 0.04176353065255842,
"volume": 454.9423792271276,
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"formula_full": "Dy12 Ni6 Pb1",
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},
{
"id": "mp-569533",
"created_at": "2022-09-04T14:41:16.706160Z",
"structure_string": "Hg4 H40 C12 I12 N4\n1.0\n15.956836 0.000000 0.000000\n0.000000 8.916357 0.000000\n0.000000 0.072352 9.293813\nHg H C I N\n4 40 12 12 4\ndirect\n0.216445 0.820516 0.757720 Hg\n0.716445 0.679484 0.242280 Hg\n0.783555 0.179484 0.242280 Hg\n0.283555 0.320516 0.757720 Hg\n0.597756 0.894653 0.914337 H\n0.504424 0.963380 0.828419 H\n0.101273 0.544470 0.270362 H\n0.601273 0.955530 0.729638 H\n0.898727 0.455530 0.729638 H\n0.024651 0.131559 0.602719 H\n0.097756 0.605347 0.085663 H\n0.495576 0.036620 0.171581 H\n0.004558 0.802408 0.156356 H\n0.398727 0.044470 0.270362 H\n0.601339 0.537858 0.721526 H\n0.004424 0.536620 0.171581 H\n0.966683 0.293085 0.541982 H\n0.402244 0.105347 0.085663 H\n0.902244 0.394653 0.914337 H\n0.995442 0.197592 0.843644 H\n0.652923 0.650249 0.854536 H\n0.347077 0.349751 0.145464 H\n0.562662 0.183870 0.358045 H\n0.340543 0.298338 0.332630 H\n0.840543 0.201662 0.667370 H\n0.466683 0.206915 0.458018 H\n0.847077 0.150249 0.854536 H\n0.152923 0.849751 0.145464 H\n0.101339 0.962142 0.278474 H\n0.659457 0.701662 0.667370 H\n0.398661 0.462142 0.278474 H\n0.937338 0.683870 0.358045 H\n0.898661 0.037858 0.721526 H\n0.504558 0.697592 0.843644 H\n0.533317 0.793085 0.541982 H\n0.437338 0.816130 0.641955 H\n0.475349 0.631559 0.602719 H\n0.495442 0.302408 0.156356 H\n0.159457 0.798338 0.332630 H\n0.524651 0.368441 0.397281 H\n0.975349 0.868441 0.397281 H\n0.995576 0.463380 0.828419 H\n0.062662 0.316130 0.641955 H\n0.033317 0.706915 0.458018 H\n0.437048 0.098663 0.187029 C\n0.619799 0.651783 0.751329 C\n0.119799 0.848217 0.248671 C\n0.493436 0.747004 0.627623 C\n0.506564 0.252996 0.372377 C\n0.006564 0.247004 0.627623 C\n0.880201 0.151783 0.751329 C\n0.562952 0.901337 0.812971 C\n0.062952 0.598663 0.187029 C\n0.937048 0.401337 0.812971 C\n0.993436 0.752996 0.372377 C\n0.380201 0.348217 0.248671 C\n0.544522 0.674053 0.188048 I\n0.767274 0.449208 0.446553 I\n0.667130 0.240261 0.029087 I\n0.732726 0.949208 0.446553 I\n0.832870 0.740261 0.029087 I\n0.267274 0.050792 0.553447 I\n0.332870 0.759739 0.970913 I\n0.232726 0.550792 0.553447 I\n0.955478 0.174053 0.188048 I\n0.044522 0.825947 0.811952 I\n0.167130 0.259739 0.970913 I\n0.455478 0.325947 0.811952 I\n0.542460 0.745635 0.764929 N\n0.457540 0.254365 0.235071 N\n0.957540 0.245635 0.764929 N\n0.042460 0.754365 0.235071 N\n",
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"elements": [
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"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 3.221992433923557,
"density_atomic": 0.054450808959502384,
"volume": 1322.2944043595344,
"volume_molar": 11.059781985018713,
"formula_full": "Hg4 H40 C12 I12 N4",
"formula_reduced": "HgH10C3I3N",
"formula_anonymous": "ABC3D3E10",
"energy": -322.91153064,
"energy_per_atom": -4.48488237,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:16.981000Z",
"spacegroup": 14
}
]
}