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},
{
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{
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"created_at": "2022-09-04T14:48:01.598439Z",
"structure_string": "Na12 As4 H72 Se16 O36\n1.0\n12.224363 0.000000 0.000000\n0.000000 12.224363 0.000000\n0.000000 0.000000 12.224363\nNa As H Se O\n12 4 72 16 36\ndirect\n0.399807 0.100193 0.899807 Na\n0.100193 0.899807 0.399807 Na\n0.899807 0.399807 0.100193 Na\n0.600193 0.600193 0.600193 Na\n0.550612 0.949388 0.050612 Na\n0.949388 0.050612 0.550612 Na\n0.050612 0.550612 0.949388 Na\n0.291774 0.291774 0.291774 Na\n0.449388 0.449388 0.449388 Na\n0.791774 0.208226 0.708226 Na\n0.208226 0.708226 0.791774 Na\n0.708226 0.791774 0.208226 Na\n0.460723 0.960723 0.539277 As\n0.539277 0.460723 0.960723 As\n0.960723 0.539277 0.460723 As\n0.039277 0.039277 0.039277 As\n0.435784 0.693241 0.877693 H\n0.935784 0.806759 0.122307 H\n0.564216 0.193241 0.622307 H\n0.806759 0.122307 0.935784 H\n0.622307 0.564216 0.193241 H\n0.122307 0.935784 0.806759 H\n0.693241 0.877693 0.435784 H\n0.877693 0.435784 0.693241 H\n0.193241 0.622307 0.564216 H\n0.306759 0.377693 0.064216 H\n0.377693 0.064216 0.306759 H\n0.064216 0.306759 0.377693 H\n0.448741 0.773275 0.777509 H\n0.948741 0.726725 0.222491 H\n0.551259 0.273275 0.722491 H\n0.726725 0.222491 0.948741 H\n0.722491 0.551259 0.273275 H\n0.222491 0.948741 0.726725 H\n0.773275 0.777509 0.448741 H\n0.777509 0.448741 0.773275 H\n0.273275 0.722491 0.551259 H\n0.226725 0.277509 0.051259 H\n0.277509 0.051259 0.226725 H\n0.051259 0.226725 0.277509 H\n0.328779 0.240261 0.535968 H\n0.828779 0.259739 0.464032 H\n0.671221 0.740261 0.964032 H\n0.259739 0.464032 0.828779 H\n0.964032 0.671221 0.740261 H\n0.464032 0.828779 0.259739 H\n0.240261 0.535968 0.328779 H\n0.535968 0.328779 0.240261 H\n0.740261 0.964032 0.671221 H\n0.759739 0.035968 0.171221 H\n0.194562 0.082625 0.516756 H\n0.035968 0.171221 0.759739 H\n0.248393 0.339426 0.516999 H\n0.748393 0.160574 0.483001 H\n0.751607 0.839426 0.983001 H\n0.160574 0.483001 0.748393 H\n0.983001 0.751607 0.839426 H\n0.483001 0.748393 0.160574 H\n0.339426 0.516999 0.248393 H\n0.516999 0.248393 0.339426 H\n0.839426 0.983001 0.751607 H\n0.660574 0.016999 0.251607 H\n0.016999 0.251607 0.660574 H\n0.251607 0.660574 0.016999 H\n0.578100 0.627772 0.358016 H\n0.078100 0.872228 0.641984 H\n0.421900 0.127772 0.141984 H\n0.872228 0.641984 0.078100 H\n0.141984 0.421900 0.127772 H\n0.641984 0.078100 0.872228 H\n0.627772 0.358016 0.578100 H\n0.358016 0.578100 0.627772 H\n0.127772 0.141984 0.421900 H\n0.372228 0.858016 0.921900 H\n0.858016 0.921900 0.372228 H\n0.921900 0.372228 0.858016 H\n0.483244 0.694562 0.417375 H\n0.983244 0.805438 0.582625 H\n0.516756 0.194562 0.082625 H\n0.805438 0.582625 0.983244 H\n0.082625 0.516756 0.194562 H\n0.582625 0.983244 0.805438 H\n0.694562 0.417375 0.483244 H\n0.417375 0.483244 0.694562 H\n0.016756 0.305438 0.917375 H\n0.917375 0.016756 0.305438 H\n0.305438 0.917375 0.016756 H\n0.171221 0.759739 0.035968 H\n0.653200 0.574818 0.854630 Se\n0.574818 0.854630 0.653200 Se\n0.846800 0.425182 0.354630 Se\n0.425182 0.354630 0.846800 Se\n0.346800 0.074818 0.645370 Se\n0.153200 0.925182 0.145370 Se\n0.925182 0.145370 0.153200 Se\n0.145370 0.153200 0.925182 Se\n0.072248 0.427752 0.572248 Se\n0.427752 0.572248 0.072248 Se\n0.572248 0.072248 0.427752 Se\n0.927752 0.927752 0.927752 Se\n0.645370 0.346800 0.074818 Se\n0.854630 0.653200 0.574818 Se\n0.354630 0.846800 0.425182 Se\n0.074818 0.645370 0.346800 Se\n0.395965 0.747425 0.833718 O\n0.895965 0.752575 0.166282 O\n0.604035 0.247425 0.666282 O\n0.752575 0.166282 0.895965 O\n0.666282 0.604035 0.247425 O\n0.166282 0.895965 0.752575 O\n0.747425 0.833718 0.395965 O\n0.833718 0.395965 0.747425 O\n0.247425 0.666282 0.604035 O\n0.252575 0.333718 0.104035 O\n0.333718 0.104035 0.252575 O\n0.104035 0.252575 0.333718 O\n0.316510 0.305769 0.490040 O\n0.816510 0.194231 0.509960 O\n0.683490 0.805769 0.009960 O\n0.194231 0.509960 0.816510 O\n0.009960 0.683490 0.805769 O\n0.509960 0.816510 0.194231 O\n0.305769 0.490040 0.316510 O\n0.490040 0.316510 0.305769 O\n0.805769 0.009960 0.683490 O\n0.694231 0.990040 0.183490 O\n0.990040 0.183490 0.694231 O\n0.183490 0.694231 0.990040 O\n0.529215 0.628466 0.423004 O\n0.029215 0.871534 0.576996 O\n0.470785 0.128466 0.076996 O\n0.871534 0.576996 0.029215 O\n0.076996 0.470785 0.128466 O\n0.576996 0.029215 0.871534 O\n0.628466 0.423004 0.529215 O\n0.423004 0.529215 0.628466 O\n0.128466 0.076996 0.470785 O\n0.371534 0.923004 0.970785 O\n0.923004 0.970785 0.371534 O\n0.970785 0.371534 0.923004 O\n",
"nsites": 140,
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"elements": [
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],
"chemical_system": "As-H-Na-O-Se",
"density": 2.2611474513098626,
"density_atomic": 0.07663891056532879,
"volume": 1826.7483053619446,
"volume_molar": 7.857811019986496,
"formula_full": "Na12 As4 H72 Se16 O36",
"formula_reduced": "Na3AsH18Se4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -679.90399364,
"energy_per_atom": -4.856457097428571,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -647.61999364,
"band_gap": 1.329,
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"is_magnetic": false,
"total_magnetization": 0.0058389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.188000Z",
"spacegroup": 198
},
{
"id": "mp-767546",
"created_at": "2022-09-04T14:40:03.035783Z",
"structure_string": "Na4 As2 P2 C2 O14\n1.0\n6.662436 0.000000 0.000000\n0.000000 5.410303 0.000000\n0.000000 0.971802 9.192652\nNa As P C O\n4 2 2 2 14\ndirect\n0.490151 0.249254 0.770945 Na\n0.009849 0.249254 0.770945 Na\n0.509849 0.750746 0.229055 Na\n0.990151 0.750746 0.229055 Na\n0.750000 0.826308 0.636349 As\n0.250000 0.173692 0.363651 As\n0.250000 0.740289 0.601168 P\n0.750000 0.259711 0.398832 P\n0.750000 0.706790 0.917003 C\n0.250000 0.293210 0.082997 C\n0.250000 0.275312 0.949218 O\n0.750000 0.926417 0.825131 O\n0.750000 0.509974 0.850836 O\n0.064098 0.863386 0.666095 O\n0.435902 0.863386 0.666095 O\n0.750000 0.176725 0.572938 O\n0.250000 0.459262 0.621954 O\n0.750000 0.540738 0.378046 O\n0.250000 0.823275 0.427062 O\n0.564098 0.136614 0.333905 O\n0.935902 0.136614 0.333905 O\n0.250000 0.490026 0.149164 O\n0.250000 0.073583 0.174869 O\n0.750000 0.724688 0.050782 O\n",
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],
"chemical_system": "As-C-Na-O-P",
"density": 2.7650695351008974,
"density_atomic": 0.07242954946663034,
"volume": 331.3564722787245,
"volume_molar": 8.31448049083132,
"formula_full": "Na4 As2 P2 C2 O14",
"formula_reduced": "Na2AsPCO7",
"formula_anonymous": "ABCD2E7",
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"updated_at": "2021-11-28T01:34:44.581000Z",
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}
]
}