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{
"id": "mp-1189834",
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{
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"formula_full": "Rb4 Ba4 Ta4 S16",
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{
"id": "mp-560291",
"created_at": "2022-09-04T14:45:54.981709Z",
"structure_string": "Mg4 V8 Cu8 O32\n1.0\n8.359409 0.000000 0.000000\n0.000000 6.516469 0.000000\n0.000000 0.082280 11.840466\nMg V Cu O\n4 8 8 32\ndirect\n0.837688 0.887511 0.050013 Mg\n0.162312 0.112489 0.949987 Mg\n0.337688 0.112489 0.449987 Mg\n0.662312 0.887511 0.550013 Mg\n0.539629 0.896890 0.845530 V\n0.960371 0.896890 0.345530 V\n0.913418 0.390992 0.133445 V\n0.039629 0.103110 0.654470 V\n0.086582 0.609008 0.866555 V\n0.413418 0.609008 0.366555 V\n0.586582 0.390992 0.633445 V\n0.460371 0.103110 0.154470 V\n0.815134 0.235539 0.872753 Cu\n0.942975 0.622937 0.627262 Cu\n0.057025 0.377063 0.372738 Cu\n0.184866 0.764461 0.127247 Cu\n0.684866 0.235539 0.372753 Cu\n0.557025 0.622937 0.127262 Cu\n0.315134 0.764461 0.627247 Cu\n0.442975 0.377063 0.872738 Cu\n0.766893 0.963324 0.395736 O\n0.987963 0.338398 0.597252 O\n0.424506 0.810511 0.470107 O\n0.924506 0.189489 0.029893 O\n0.733107 0.963324 0.895736 O\n0.233107 0.036676 0.604264 O\n0.894434 0.915793 0.615134 O\n0.099670 0.493533 0.139266 O\n0.400330 0.493533 0.639266 O\n0.130722 0.686599 0.724675 O\n0.630722 0.313401 0.775325 O\n0.900330 0.506467 0.860734 O\n0.105566 0.084207 0.384866 O\n0.461057 0.122478 0.299071 O\n0.718277 0.580116 0.585875 O\n0.781723 0.580116 0.085875 O\n0.961057 0.877522 0.200929 O\n0.599670 0.506467 0.360734 O\n0.538943 0.877522 0.700929 O\n0.575494 0.189489 0.529893 O\n0.512037 0.338398 0.097252 O\n0.869278 0.313401 0.275325 O\n0.266893 0.036676 0.104264 O\n0.605566 0.915793 0.115134 O\n0.075494 0.810511 0.970107 O\n0.218277 0.419884 0.914125 O\n0.012037 0.661602 0.402748 O\n0.487963 0.661602 0.902748 O\n0.394434 0.084207 0.884866 O\n0.281723 0.419884 0.414125 O\n0.369278 0.686599 0.224675 O\n0.038943 0.122478 0.799071 O\n",
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"elements": [
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],
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"formula_full": "Mg4 V8 Cu8 O32",
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"energy": -375.80400776,
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"spacegroup": 14
},
{
"id": "mp-13973",
"created_at": "2022-09-04T14:45:57.685480Z",
"structure_string": "Gd2 Se1 O2\n1.0\n1.954665 -3.385579 0.000000\n1.954665 3.385579 0.000000\n0.000000 0.000000 6.918676\nGd Se O\n2 1 2\ndirect\n0.666667 0.333333 0.710303 Gd\n0.333333 0.666667 0.289697 Gd\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.374426 O\n0.333333 0.666667 0.625574 O\n",
"nsites": 5,
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],
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"density": 7.7152202870325075,
"density_atomic": 0.05460239931454431,
"volume": 91.57106762281346,
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"formula_full": "Gd2 Se1 O2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "mp-1192726",
"created_at": "2022-09-04T14:45:54.982874Z",
"structure_string": "Na2 Li2 Si4 H8 O14\n1.0\n4.209516 7.282402 0.000000\n-4.209516 7.282402 0.000000\n0.000000 0.595881 5.090887\nNa Li Si H O\n2 2 4 8 14\ndirect\n0.146127 0.853873 0.250000 Na\n0.853873 0.146127 0.750000 Na\n0.509799 0.490201 0.250000 Li\n0.490201 0.509799 0.750000 Li\n0.783874 0.589486 0.446413 Si\n0.410514 0.216126 0.053587 Si\n0.216126 0.410514 0.553587 Si\n0.589486 0.783874 0.946413 Si\n0.747617 0.948705 0.475141 H\n0.051295 0.252383 0.024859 H\n0.252383 0.051295 0.524859 H\n0.948705 0.747617 0.975141 H\n0.721498 0.112171 0.270090 H\n0.887829 0.278502 0.229910 H\n0.278502 0.887829 0.729910 H\n0.112171 0.721498 0.770090 H\n0.706439 0.448000 0.488399 O\n0.552000 0.293561 0.011601 O\n0.293561 0.552000 0.511601 O\n0.448000 0.706439 0.988399 O\n0.766163 0.675332 0.137556 O\n0.324668 0.233837 0.362444 O\n0.233837 0.324668 0.862444 O\n0.675332 0.766163 0.637556 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.804629 0.022225 0.400873 O\n0.977775 0.195371 0.099127 O\n0.195371 0.977775 0.599127 O\n0.022225 0.804629 0.900873 O\n",
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"formula_full": "Na2 Li2 Si4 H8 O14",
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{
"id": "mp-1071422",
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"structure_string": "Ce2 Ag4\n1.0\n-2.489575 3.265021 4.281735\n2.489575 -3.265021 4.281735\n2.489575 3.265021 -4.281735\nCe Ag\n2 4\ndirect\n0.231953 0.481953 0.750000 Ce\n0.768047 0.518047 0.250000 Ce\n0.352681 0.833534 0.519147 Ag\n0.647319 0.166466 0.480853 Ag\n0.185612 0.166466 0.019147 Ag\n0.814388 0.833534 0.980853 Ag\n",
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{
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"structure_string": "Ca4 Tc4 O12\n1.0\n5.441568 0.000000 0.000000\n0.000000 5.619864 0.000000\n0.000000 0.000000 7.777153\nCa Tc O\n4 4 12\ndirect\n0.011748 0.448124 0.250000 Ca\n0.488252 0.948124 0.250000 Ca\n0.988252 0.551876 0.750000 Ca\n0.511748 0.051876 0.750000 Ca\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.908309 0.030680 0.250000 O\n0.591691 0.530680 0.250000 O\n0.091691 0.969320 0.750000 O\n0.408309 0.469320 0.750000 O\n0.199544 0.703778 0.047859 O\n0.300456 0.203778 0.452141 O\n0.800456 0.296222 0.547859 O\n0.699544 0.796222 0.952141 O\n0.800456 0.296222 0.952141 O\n0.699544 0.796222 0.547859 O\n0.199544 0.703778 0.452141 O\n0.300456 0.203778 0.047859 O\n",
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{
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"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 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"O"
],
"chemical_system": "C-Cs-H-O",
"density": 3.0575415123900265,
"density_atomic": 0.051744171806368734,
"volume": 386.5169603031191,
"volume_molar": 11.638297705363577,
"formula_full": "Cs4 H4 C4 O8",
"formula_reduced": "CsHCO2",
"formula_anonymous": "ABCD2",
"energy": -124.92643476,
"energy_per_atom": -6.246321738000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.43043476,
"band_gap": 4.4195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.145000Z",
"spacegroup": 57
}
]
}