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{
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{
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"structure_string": "Mg8 Cu22 O30\n1.0\n4.039514 0.000000 0.000000\n0.000000 9.444129 0.000000\n0.000000 0.000000 16.241090\nMg Cu O\n8 22 30\ndirect\n0.000000 0.000000 0.074082 Mg\n0.000000 0.000000 0.273411 Mg\n0.000000 0.000000 0.473564 Mg\n0.000000 0.000000 0.673547 Mg\n0.000000 0.000000 0.873663 Mg\n0.500000 0.500000 0.125718 Mg\n0.500000 0.500000 0.326858 Mg\n0.500000 0.500000 0.727063 Mg\n0.000000 0.334122 0.036059 Cu\n0.000000 0.335532 0.234573 Cu\n0.000000 0.335284 0.435107 Cu\n0.000000 0.334250 0.636089 Cu\n0.000000 0.335150 0.835407 Cu\n0.000000 0.665878 0.036059 Cu\n0.000000 0.664468 0.234573 Cu\n0.000000 0.664716 0.435107 Cu\n0.000000 0.665750 0.636089 Cu\n0.000000 0.664850 0.835407 Cu\n0.500000 0.834954 0.164670 Cu\n0.500000 0.835499 0.362830 Cu\n0.500000 0.835831 0.564911 Cu\n0.500000 0.165046 0.164670 Cu\n0.500000 0.835061 0.762561 Cu\n0.500000 0.836051 0.965152 Cu\n0.500000 0.164501 0.362830 Cu\n0.500000 0.164169 0.564911 Cu\n0.500000 0.500000 0.528880 Cu\n0.500000 0.163949 0.965152 Cu\n0.500000 0.164939 0.762561 Cu\n0.500000 0.500000 0.928738 Cu\n0.000000 0.845169 0.376926 O\n0.000000 0.845388 0.576898 O\n0.000000 0.845674 0.176728 O\n0.000000 0.154831 0.376926 O\n0.000000 0.154326 0.176728 O\n0.000000 0.154612 0.576898 O\n0.000000 0.500000 0.104148 O\n0.000000 0.845187 0.777212 O\n0.000000 0.500000 0.303744 O\n0.000000 0.500000 0.503065 O\n0.000000 0.845770 0.977239 O\n0.000000 0.154813 0.777212 O\n0.000000 0.500000 0.704239 O\n0.000000 0.154230 0.977239 O\n0.000000 0.500000 0.903236 O\n0.500000 0.000000 0.095625 O\n0.500000 0.000000 0.293736 O\n0.500000 0.000000 0.495331 O\n0.500000 0.341685 0.025728 O\n0.500000 0.345908 0.223073 O\n0.500000 0.658315 0.025728 O\n0.500000 0.654092 0.223073 O\n0.500000 0.000000 0.694099 O\n0.500000 0.000000 0.895560 O\n0.500000 0.342116 0.421637 O\n0.500000 0.341484 0.625863 O\n0.500000 0.657884 0.421637 O\n0.500000 0.658516 0.625863 O\n0.500000 0.342140 0.822184 O\n0.500000 0.657860 0.822184 O\n",
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{
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{
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{
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{
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"elements": [
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"Tc",
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],
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"density": 0.8387557757111946,
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"volume_molar": 142.29844451151712,
"formula_full": "Zr2 Tc1 Au1",
"formula_reduced": "Zr2TcAu",
"formula_anonymous": "ABC2",
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"energy_per_atom": -4.8837932775,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -19.53517311,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:31.806000Z",
"spacegroup": 71
},
{
"id": "mp-1400241",
"created_at": "2022-09-04T14:48:12.235590Z",
"structure_string": "Ca1 Co4 O8\n1.0\n1.454360 6.333835 0.000000\n-1.454360 6.333835 0.000000\n0.000000 5.750172 6.688989\nCa Co O\n1 4 8\ndirect\n0.532125 0.532125 0.948630 Ca\n0.372243 0.372243 0.438060 Co\n0.850539 0.850539 0.787218 Co\n0.178944 0.178944 0.148681 Co\n0.657103 0.657103 0.498040 Co\n0.151006 0.151006 0.373232 O\n0.560269 0.560269 0.216453 O\n0.468218 0.468218 0.720026 O\n0.879878 0.879878 0.561203 O\n0.856784 0.856784 0.307837 O\n0.214192 0.214192 0.902429 O\n0.170274 0.170274 0.633834 O\n0.812712 0.812712 0.033711 O\n",
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"elements": [
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],
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"density": 5.441175065579475,
"density_atomic": 0.10549070819322501,
"volume": 123.23360249120886,
"volume_molar": 5.708693081261126,
"formula_full": "Ca1 Co4 O8",
"formula_reduced": "Ca(CoO2)4",
"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:38:35.934000Z",
"spacegroup": 8
},
{
"id": "mp-1215770",
"created_at": "2022-09-04T14:48:12.359180Z",
"structure_string": "Yb1 Al6 Fe6\n1.0\n0.000000 0.000000 4.986095\n-4.248034 4.304760 2.493047\n-4.248034 -4.304760 -2.493047\nYb Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.655037 0.344963 0.655037 Al\n0.344963 0.655037 0.344963 Al\n0.000000 0.332154 0.332154 Al\n0.000000 0.667846 0.667846 Al\n0.692144 0.807856 0.192144 Al\n0.307856 0.192144 0.807856 Al\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.757598 0.757598 Fe\n0.500000 0.242402 0.242402 Fe\n",
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"elements": [
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],
"chemical_system": "Al-Fe-Yb",
"density": 6.100928424810645,
"density_atomic": 0.07128790963775941,
"volume": 182.35911343252837,
"volume_molar": 8.447632691996098,
"formula_full": "Yb1 Al6 Fe6",
"formula_reduced": "Yb(AlFe)6",
"formula_anonymous": "AB6C6",
"energy": -79.08216013,
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"updated_at": "2021-11-28T01:38:31.307000Z",
"spacegroup": 71
}
]
}