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{
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{
"id": "mp-1185808",
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{
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{
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"structure_string": "Co2 P2 N2 O10\n1.0\n4.695236 0.000000 0.000000\n0.000000 5.460249 0.000000\n0.000000 0.000000 8.658367\nCo P N O\n2 2 2 10\ndirect\n0.048461 0.500000 0.019907 Co\n0.548461 0.000000 0.980093 Co\n0.610401 0.500000 0.806947 P\n0.110401 0.000000 0.193053 P\n0.160316 0.500000 0.448583 N\n0.660316 0.000000 0.551417 N\n0.291193 0.500000 0.842994 O\n0.791193 0.000000 0.157006 O\n0.670503 0.500000 0.634055 O\n0.170503 0.000000 0.365945 O\n0.769309 0.719551 0.892526 O\n0.769309 0.280449 0.892526 O\n0.269309 0.780449 0.107474 O\n0.269309 0.219551 0.107474 O\n0.834509 0.500000 0.167888 O\n0.334509 0.000000 0.832112 O\n",
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{
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{
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{
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{
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"id": "mp-864664",
"created_at": "2022-09-04T14:47:08.665699Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n0.000000 5.243088 10.078714\n2.993153 0.000000 10.078714\n2.993153 5.243088 0.000000\nNa Np H O\n6 2 4 12\ndirect\n0.630850 0.869150 0.630850 Na\n0.230851 0.094057 0.357961 Na\n0.155943 0.019149 0.932869 Na\n0.380850 0.619150 0.380850 Na\n0.932869 0.892039 0.155943 Na\n0.357961 0.317131 0.230851 Na\n0.970600 0.529400 0.970600 Np\n0.720600 0.279400 0.720600 Np\n0.773021 0.516230 0.817045 H\n0.733770 0.476979 0.356296 H\n0.356296 0.432955 0.733770 H\n0.817045 0.893704 0.773021 H\n0.201981 0.186365 0.996101 O\n0.656950 0.726237 0.282756 O\n0.897332 0.480650 0.728106 O\n0.769350 0.352668 0.356088 O\n0.523763 0.593050 0.915942 O\n0.063635 0.048019 0.634447 O\n0.634447 0.253899 0.063635 O\n0.915942 0.967244 0.523763 O\n0.356088 0.521894 0.769350 O\n0.728106 0.893912 0.897332 O\n0.282756 0.334058 0.656950 O\n0.996101 0.615553 0.201981 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Np",
"H",
"O"
],
"chemical_system": "H-Na-Np-O",
"density": 4.241207138168624,
"density_atomic": 0.07586824891824664,
"volume": 316.33786652782356,
"volume_molar": 7.937629833119358,
"formula_full": "Na6 Np2 H4 O12",
"formula_reduced": "Na3Np(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.82580304,
"energy_per_atom": -6.701075126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.58180304,
"band_gap": 1.2524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.990000Z",
"spacegroup": 43
},
{
"id": "mp-643023",
"created_at": "2022-09-04T14:47:08.664389Z",
"structure_string": "Mg4 H8 Ru2\n1.0\n3.499513 -4.224934 0.000000\n3.499513 4.224934 0.000000\n0.000000 0.000000 4.815997\nMg H Ru\n4 8 2\ndirect\n0.351968 0.069165 0.250000 Mg\n0.069165 0.351968 0.750000 Mg\n0.648032 0.930835 0.750000 Mg\n0.930835 0.648032 0.250000 Mg\n0.130392 0.353732 0.250000 H\n0.353732 0.130392 0.750000 H\n0.869608 0.646268 0.750000 H\n0.646268 0.869608 0.250000 H\n0.721986 0.278014 0.015299 H\n0.278014 0.721986 0.984701 H\n0.721986 0.278014 0.484701 H\n0.278014 0.721986 0.515299 H\n0.868122 0.131878 0.250000 Ru\n0.131878 0.868122 0.750000 Ru\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"H",
"Ru"
],
"chemical_system": "H-Mg-Ru",
"density": 3.584614398048327,
"density_atomic": 0.09830696582994564,
"volume": 142.411068043923,
"volume_molar": 6.125853553874586,
"formula_full": "Mg4 H8 Ru2",
"formula_reduced": "Mg2H4Ru",
"formula_anonymous": "AB2C4",
"energy": -56.73035071,
"energy_per_atom": -4.052167907857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.73035071,
"band_gap": 0.8613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.230000Z",
"spacegroup": 63
}
]
}