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{
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{
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{
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"structure_string": "Na4 Cu2 H8 S4 O20\n1.0\n12.832617 0.000000 0.000000\n0.000000 5.640920 0.000000\n0.000000 1.984414 5.535809\nNa Cu H S O\n4 2 8 4 20\ndirect\n0.623540 0.288355 0.569192 Na\n0.123540 0.211645 0.430808 Na\n0.376460 0.711645 0.430808 Na\n0.876460 0.788355 0.569192 Na\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.698987 0.515523 0.928466 H\n0.198987 0.984477 0.071534 H\n0.301013 0.484477 0.071534 H\n0.801013 0.015523 0.928466 H\n0.644625 0.716307 0.702393 H\n0.144625 0.783693 0.297607 H\n0.355375 0.283693 0.297607 H\n0.855375 0.216307 0.702393 H\n0.619260 0.954960 0.239642 S\n0.119260 0.545040 0.760358 S\n0.380740 0.045040 0.760358 S\n0.880740 0.454960 0.239642 S\n0.675597 0.014427 0.008723 O\n0.175597 0.485573 0.991277 O\n0.324403 0.985573 0.991277 O\n0.824403 0.514427 0.008723 O\n0.558301 0.718593 0.293313 O\n0.058301 0.781407 0.706687 O\n0.441699 0.281407 0.706687 O\n0.941699 0.218593 0.293313 O\n0.544685 0.167665 0.231975 O\n0.044685 0.332335 0.768025 O\n0.455315 0.832335 0.768025 O\n0.955315 0.667665 0.231975 O\n0.691546 0.934061 0.445749 O\n0.191546 0.565939 0.554251 O\n0.308454 0.065939 0.554251 O\n0.808454 0.434061 0.445749 O\n0.634022 0.546895 0.828174 O\n0.134022 0.953105 0.171826 O\n0.365978 0.453105 0.171826 O\n0.865978 0.046895 0.828174 O\n",
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{
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"created_at": "2022-09-04T14:47:59.141338Z",
"structure_string": "Fe2 P4 O14\n1.0\n5.149608 0.000000 0.000000\n0.213244 6.789902 0.000000\n0.232167 3.004075 7.826404\nFe P O\n2 4 14\ndirect\n0.756736 0.787407 0.270489 Fe\n0.243264 0.212593 0.729511 Fe\n0.275070 0.454524 0.310171 P\n0.724930 0.545476 0.689829 P\n0.243088 0.110240 0.167873 P\n0.756912 0.889760 0.832127 P\n0.559923 0.040790 0.714023 O\n0.915672 0.360078 0.760814 O\n0.084328 0.639922 0.239186 O\n0.037913 0.947282 0.775783 O\n0.187369 0.291469 0.480241 O\n0.283906 0.342163 0.170080 O\n0.298132 0.130619 0.982805 O\n0.440077 0.959210 0.285977 O\n0.812631 0.708531 0.519759 O\n0.551851 0.527325 0.314019 O\n0.962087 0.052718 0.224217 O\n0.701868 0.869381 0.017195 O\n0.716094 0.657837 0.829920 O\n0.448149 0.472675 0.685981 O\n",
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{
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{
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{
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"is_magnetic": false,
"total_magnetization": 0.2754059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.828000Z",
"spacegroup": 227
},
{
"id": "mp-1093548",
"created_at": "2022-09-04T14:47:59.413755Z",
"structure_string": "Sc2 Tl1 Zn1\n1.0\n-5.781821 6.267894 8.970843\n5.781821 -6.267894 8.970843\n5.781821 6.267894 -8.970843\nSc Tl Zn\n2 1 1\ndirect\n0.000000 0.247037 0.247037 Sc\n0.000000 0.752963 0.752963 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Tl",
"Zn"
],
"chemical_system": "Sc-Tl-Zn",
"density": 0.45931960390810167,
"density_atomic": 0.0030759584057678865,
"volume": 1300.4077013848419,
"volume_molar": 195.78095557818915,
"formula_full": "Sc2 Tl1 Zn1",
"formula_reduced": "Sc2TlZn",
"formula_anonymous": "ABC2",
"energy": -8.28610554,
"energy_per_atom": -2.071526385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.28610554,
"band_gap": 0.0146000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.5066272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.830000Z",
"spacegroup": 71
}
]
}