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{
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{
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{
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"formula_full": "Zr12 Fe12 Si24",
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},
{
"id": "mp-1207446",
"created_at": "2022-09-04T14:43:06.850206Z",
"structure_string": "Zr1 Fe6 Sn6\n1.0\n2.685208 -4.650916 0.000000\n2.685208 4.650916 0.000000\n0.000000 0.000000 8.897228\nZr Fe Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.247538 Fe\n0.500000 0.000000 0.752462 Fe\n0.000000 0.500000 0.247538 Fe\n0.000000 0.500000 0.752462 Fe\n0.500000 0.500000 0.247538 Fe\n0.500000 0.500000 0.752462 Fe\n0.000000 0.000000 0.334650 Sn\n0.000000 0.000000 0.665350 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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{
"id": "mp-961649",
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"structure_string": "Zr1 Fe1 Te1\n1.0\n0.000000 3.061458 3.061458\n3.061458 0.000000 3.061458\n3.061458 3.061458 0.000000\nZr Fe Te\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Te\n",
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"updated_at": "2021-11-28T01:37:23.287000Z",
"spacegroup": 216
},
{
"id": "mp-30682",
"created_at": "2022-09-04T14:46:23.974781Z",
"structure_string": "Zr4 Ga4\n1.0\n-1.948235 1.948235 10.269132\n1.948235 -1.948235 10.269132\n1.948235 1.948235 -10.269132\nZr Ga\n4 4\ndirect\n0.447341 0.947341 0.500000 Zr\n0.052659 0.552659 0.500000 Zr\n0.697341 0.697341 0.000000 Zr\n0.302659 0.302659 0.000000 Zr\n0.164952 0.164952 0.000000 Ga\n0.585048 0.085048 0.500000 Ga\n0.914952 0.414952 0.500000 Ga\n0.835048 0.835048 0.000000 Ga\n",
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"formula_full": "Zr4 Ga4",
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{
"id": "mp-30683",
"created_at": "2022-09-04T14:45:03.093586Z",
"structure_string": "Zr2 Ga4\n1.0\n2.008132 -6.508272 0.000000\n2.008132 6.508272 0.000000\n0.000000 0.000000 4.157155\nZr Ga\n2 4\ndirect\n0.650056 0.349944 0.000000 Zr\n0.349944 0.650056 0.000000 Zr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.821984 0.178016 0.500000 Ga\n0.178016 0.821984 0.500000 Ga\n",
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{
"id": "mp-1201034",
"created_at": "2022-09-04T14:39:06.775378Z",
"structure_string": "Zr10 Ga20 Co10\n1.0\n-6.163745 6.163745 4.084733\n6.163745 -6.163745 4.084733\n6.163745 6.163745 -4.084733\nZr Ga Co\n10 20 10\ndirect\n0.123639 0.406467 0.282828 Zr\n0.123639 0.840811 0.717172 Zr\n0.406467 0.123639 0.282828 Zr\n0.840811 0.123639 0.717172 Zr\n0.836017 0.433589 0.000000 Zr\n0.433589 0.836017 0.000000 Zr\n0.836017 0.836017 0.402428 Zr\n0.433589 0.433589 0.597572 Zr\n0.054170 0.054170 0.000000 Zr\n0.512419 0.512419 0.000000 Zr\n0.526543 0.737998 0.492929 Ga\n0.245069 0.033614 0.507071 Ga\n0.526543 0.033614 0.788546 Ga\n0.245069 0.737998 0.211454 Ga\n0.737998 0.526543 0.492929 Ga\n0.033614 0.245069 0.507071 Ga\n0.033614 0.526543 0.788546 Ga\n0.737998 0.245069 0.211454 Ga\n0.796411 0.958119 0.161709 Ga\n0.796411 0.634702 0.838291 Ga\n0.958119 0.796411 0.161709 Ga\n0.634702 0.796411 0.838291 Ga\n0.647689 0.030354 0.382665 Ga\n0.647689 0.265024 0.617335 Ga\n0.030354 0.647689 0.382665 Ga\n0.265024 0.647689 0.617335 Ga\n0.422018 0.156021 0.000000 Ga\n0.156021 0.422018 0.000000 Ga\n0.422018 0.422018 0.265997 Ga\n0.156021 0.156021 0.734003 Ga\n0.484116 0.700417 0.216301 Co\n0.484116 0.267816 0.783699 Co\n0.700417 0.484116 0.216301 Co\n0.267816 0.484116 0.783699 Co\n0.140587 0.816480 0.000000 Co\n0.816480 0.140587 0.000000 Co\n0.140587 0.140587 0.324107 Co\n0.816480 0.816480 0.675893 Co\n0.897061 0.397061 0.500000 Co\n0.397061 0.897061 0.500000 Co\n",
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{
"id": "mp-1200150",
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"structure_string": "Zr10 Ga20 Ni10\n1.0\n-6.205814 6.205814 4.070686\n6.205814 -6.205814 4.070686\n6.205814 6.205814 -4.070686\nZr Ga Ni\n10 20 10\ndirect\n0.870921 0.157649 0.286728 Zr\n0.870921 0.584193 0.713272 Zr\n0.584193 0.870921 0.713272 Zr\n0.157649 0.870921 0.286728 Zr\n0.159498 0.159498 0.593189 Zr\n0.566308 0.566308 0.406811 Zr\n0.159498 0.566308 0.000000 Zr\n0.566308 0.159498 0.000000 Zr\n0.935897 0.935897 0.000000 Zr\n0.488847 0.488847 0.000000 Zr\n0.473977 0.967275 0.210902 Ga\n0.756373 0.263075 0.789098 Ga\n0.473977 0.263075 0.506702 Ga\n0.756373 0.967275 0.493298 Ga\n0.263075 0.756373 0.789098 Ga\n0.967275 0.473977 0.210902 Ga\n0.967275 0.756373 0.493298 Ga\n0.263075 0.473977 0.506702 Ga\n0.203916 0.364355 0.160439 Ga\n0.203916 0.043476 0.839561 Ga\n0.043476 0.203916 0.839561 Ga\n0.364355 0.203916 0.160439 Ga\n0.352475 0.734477 0.382002 Ga\n0.352475 0.970473 0.617998 Ga\n0.970473 0.352475 0.617998 Ga\n0.734477 0.352475 0.382002 Ga\n0.579364 0.579364 0.734242 Ga\n0.845122 0.845122 0.265758 Ga\n0.579364 0.845122 0.000000 Ga\n0.845122 0.579364 0.000000 Ga\n0.516529 0.733727 0.217198 Ni\n0.516529 0.299331 0.782802 Ni\n0.299331 0.516529 0.782802 Ni\n0.733727 0.516529 0.217198 Ni\n0.866145 0.866145 0.675631 Ni\n0.190514 0.190514 0.324369 Ni\n0.866145 0.190514 0.000000 Ni\n0.190514 0.866145 0.000000 Ni\n0.100297 0.600297 0.500000 Ni\n0.600297 0.100297 0.500000 Ni\n",
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{
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.982000Z",
"spacegroup": 123
},
{
"id": "mp-1216010",
"created_at": "2022-09-04T14:45:14.773405Z",
"structure_string": "Zr1 Ga6 Fe5 Co1\n1.0\n0.000000 0.000000 5.042687\n-4.170150 4.335636 2.521343\n-4.170150 -4.335636 -2.521343\nZr Ga Fe Co\n1 6 5 1\ndirect\n0.998141 0.001859 0.998141 Zr\n0.501325 0.004644 0.503976 Ga\n0.998007 0.004644 0.503976 Ga\n0.501325 0.496024 0.995356 Ga\n0.998007 0.496024 0.995356 Ga\n0.500499 0.794928 0.795926 Ga\n0.500499 0.204074 0.205072 Ga\n0.360737 0.639263 0.360737 Fe\n0.000071 0.363350 0.363491 Fe\n0.000071 0.636509 0.636650 Fe\n0.726278 0.773722 0.226278 Fe\n0.282027 0.217973 0.782027 Fe\n0.633013 0.366987 0.633013 Co\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Zr",
"density": 7.719783634511596,
"density_atomic": 0.07129299404008035,
"volume": 182.34610812798104,
"volume_molar": 8.4470302321914,
"formula_full": "Zr1 Ga6 Fe5 Co1",
"formula_reduced": "ZrGa6Fe5Co",
"formula_anonymous": "ABC5D6",
"energy": -76.88486711,
"energy_per_atom": -5.914220546923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.88486711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2724668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.613000Z",
"spacegroup": 44
}
]
}