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{
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{
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{
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{
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"structure_string": "Cu8 P6 O24\n1.0\n7.399676 0.000000 0.000000\n-0.312959 7.866495 0.000000\n-3.544421 -3.344794 8.215237\nCu P O\n8 6 24\ndirect\n0.735697 0.475719 0.081782 Cu\n0.302715 0.614786 0.294485 Cu\n0.737408 0.102283 0.098275 Cu\n0.985319 0.205882 0.542108 Cu\n0.014681 0.794118 0.457892 Cu\n0.697285 0.385214 0.705515 Cu\n0.262592 0.897717 0.901725 Cu\n0.264303 0.524281 0.918218 Cu\n0.302389 0.544764 0.607670 P\n0.392274 0.138591 0.744739 P\n0.980477 0.750438 0.061329 P\n0.019523 0.249562 0.938671 P\n0.607726 0.861409 0.255261 P\n0.697611 0.455236 0.392330 P\n0.762037 0.333368 0.496901 O\n0.904663 0.927402 0.075913 O\n0.476474 0.455441 0.348167 O\n0.270724 0.642232 0.770129 O\n0.137056 0.738699 0.984405 O\n0.927391 0.270710 0.770486 O\n0.828935 0.943081 0.379823 O\n0.862944 0.261301 0.015595 O\n0.729276 0.357768 0.229871 O\n0.470049 0.851861 0.339352 O\n0.529951 0.148139 0.660648 O\n0.237963 0.666632 0.503099 O\n0.171065 0.056919 0.620177 O\n0.523526 0.544559 0.651833 O\n0.809423 0.575921 0.948706 O\n0.584982 0.659799 0.136702 O\n0.827923 0.646652 0.485291 O\n0.172077 0.353348 0.514709 O\n0.095337 0.072598 0.924087 O\n0.072609 0.729290 0.229514 O\n0.190577 0.424079 0.051294 O\n0.551754 0.987404 0.154552 O\n0.415018 0.340201 0.863298 O\n0.448246 0.012596 0.845448 O\n",
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{
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{
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{
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{
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{
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"formula_reduced": "NaEuDySeO6",
"formula_anonymous": "ABCDE6",
"energy": -146.27631849,
"energy_per_atom": -3.65690796225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.78831849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.4599094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.350000Z",
"spacegroup": 48
},
{
"id": "mp-1040970",
"created_at": "2022-09-04T14:47:21.166060Z",
"structure_string": "Ca6 Ni12 O24\n1.0\n-6.093145 0.000000 0.000000\n3.029215 5.405576 0.000000\n-0.063770 -0.532342 -14.844681\nCa Ni O\n6 12 24\ndirect\n0.832475 0.666539 0.957926 Ca\n0.502449 0.000116 0.613396 Ca\n0.501223 0.003047 0.003623 Ca\n0.164930 0.330769 0.273544 Ca\n0.831409 0.663455 0.716889 Ca\n0.500503 0.002826 0.368884 Ca\n0.330787 0.161666 0.830067 Ni\n0.333785 0.669274 0.827573 Ni\n0.003560 0.501215 0.497345 Ni\n0.830853 0.162442 0.829444 Ni\n0.166210 0.327459 0.663900 Ni\n0.002889 0.004032 0.497632 Ni\n0.669632 0.825369 0.171352 Ni\n0.498788 0.500092 0.497109 Ni\n0.155098 0.824413 0.171696 Ni\n0.835781 0.676014 0.339343 Ni\n0.672204 0.345644 0.172247 Ni\n0.166739 0.333583 0.047247 Ni\n0.646032 0.295042 0.892452 O\n0.494816 0.993830 0.755911 O\n0.198711 0.850124 0.891737 O\n0.650954 0.849411 0.889751 O\n0.025390 0.461613 0.760445 O\n0.313843 0.610164 0.573281 O\n0.432606 0.459247 0.758181 O\n0.168280 0.334138 0.922117 O\n0.894753 0.187663 0.574163 O\n0.176850 0.362213 0.428515 O\n0.028020 0.053917 0.762264 O\n0.294753 0.178950 0.570191 O\n0.707911 0.826805 0.424197 O\n0.967101 0.933817 0.260645 O\n0.113901 0.819192 0.422598 O\n0.823825 0.636234 0.566392 O\n0.829372 0.656381 0.107954 O\n0.564190 0.541533 0.261034 O\n0.693565 0.399483 0.417781 O\n0.969858 0.536305 0.261265 O\n0.324094 0.174125 0.100560 O\n0.503242 0.008646 0.222446 O\n0.848351 0.172242 0.099663 O\n0.330266 0.660975 0.097241 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.512798990383666,
"density_atomic": 0.08590034934032871,
"volume": 488.9386402097172,
"volume_molar": 7.0106126532045545,
"formula_full": "Ca6 Ni12 O24",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -266.68190733,
"energy_per_atom": -6.349569222142857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -219.70190733,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0001325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.373000Z",
"spacegroup": 1
}
]
}