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{
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{
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"structure_string": "Sc1 Ga1 Rh2\n1.0\n0.000000 3.127541 3.127541\n3.127541 0.000000 3.127541\n3.127541 3.127541 0.000000\nSc Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"id": "mp-757203",
"created_at": "2022-09-04T14:39:34.412323Z",
"structure_string": "Na2 P2 H8 S2 O16\n1.0\n6.845333 0.000000 0.000000\n0.000000 5.472811 0.000000\n0.000000 0.833503 8.781412\nNa P H S O\n2 2 8 2 16\ndirect\n0.860416 0.986967 0.445727 Na\n0.360416 0.013033 0.554273 Na\n0.119549 0.881534 0.878323 P\n0.619549 0.118466 0.121677 P\n0.503873 0.913023 0.931478 H\n0.419834 0.845965 0.249161 H\n0.914023 0.571779 0.861188 H\n0.389873 0.548309 0.778090 H\n0.889873 0.451691 0.221910 H\n0.414023 0.428221 0.138812 H\n0.919834 0.154035 0.750839 H\n0.003873 0.086977 0.068522 H\n0.136040 0.541378 0.361354 S\n0.636040 0.458622 0.638646 S\n0.628061 0.948179 0.989788 O\n0.512072 0.986101 0.265689 O\n0.327316 0.824449 0.831859 O\n0.634034 0.715359 0.577673 O\n0.003600 0.645029 0.935615 O\n0.139292 0.720288 0.474473 O\n0.934386 0.596786 0.277216 O\n0.294509 0.595372 0.247249 O\n0.794509 0.404628 0.752751 O\n0.434386 0.403214 0.722784 O\n0.639292 0.279712 0.525527 O\n0.503600 0.354971 0.064385 O\n0.134034 0.284641 0.422327 O\n0.827316 0.175551 0.168141 O\n0.012072 0.013899 0.734311 O\n0.128061 0.051821 0.010212 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S",
"density": 2.2012873477854527,
"density_atomic": 0.0911909775007448,
"volume": 328.9799147043355,
"volume_molar": 6.603877845207674,
"formula_full": "Na2 P2 H8 S2 O16",
"formula_reduced": "NaPH4SO8",
"formula_anonymous": "ABCD4E8",
"energy": -184.78337359,
"energy_per_atom": -6.159445786333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.79137359,
"band_gap": 5.6859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.064000Z",
"spacegroup": 4
}
]
}