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{
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{
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"created_at": "2022-09-04T14:40:39.954521Z",
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{
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N\n0.548899 0.087455 0.353670 N\n0.548899 0.509976 0.087455 N\n0.509976 0.548899 0.353670 N\n0.353670 0.509976 0.548899 N\n0.548899 0.353670 0.509976 N\n0.146330 0.412545 0.951101 N\n0.412545 0.146330 0.990024 N\n0.990024 0.951101 0.412545 N\n0.048899 0.009975 0.853670 N\n0.490024 0.646330 0.912545 N\n0.912545 0.451101 0.490024 N\n0.490024 0.912545 0.451101 N\n0.646330 0.451101 0.912545 N\n0.646330 0.912545 0.490024 N\n0.912545 0.646330 0.451101 N\n0.853670 0.048899 0.009975 N\n0.009975 0.853670 0.048899 N\n0.587455 0.048899 0.853670 N\n0.009975 0.587455 0.853670 N\n0.587455 0.009975 0.048899 N\n0.853670 0.009975 0.587455 N\n0.048899 0.853670 0.587455 N\n0.048899 0.587455 0.009975 N\n0.912545 0.490024 0.646330 N\n0.451101 0.912545 0.646330 N\n0.451101 0.490024 0.912545 N\n0.490024 0.451101 0.646330 N\n0.646330 0.490024 0.451101 N\n0.451101 0.646330 0.490024 N\n0.853670 0.587455 0.048899 N\n0.587455 0.853670 0.009975 N\n0.009975 0.048899 0.587455 N\n0.190464 0.190464 0.190464 Cl\n0.309536 0.309536 0.571393 Cl\n0.571393 0.309536 0.309536 Cl\n0.309536 0.571393 0.309536 Cl\n0.928607 0.190464 0.190464 Cl\n0.190464 0.928607 0.190464 Cl\n0.190464 0.190464 0.928607 Cl\n0.309536 0.309536 0.309536 Cl\n0.809536 0.809536 0.809536 Cl\n0.690464 0.690464 0.428607 Cl\n0.428607 0.690464 0.690464 Cl\n0.690464 0.428607 0.690464 Cl\n0.071393 0.809536 0.809536 Cl\n0.809536 0.071393 0.809536 Cl\n0.809536 0.809536 0.071393 Cl\n0.690464 0.690464 0.690464 Cl\n0.750000 0.095420 0.404580 Cl\n0.404580 0.095420 0.250000 Cl\n0.250000 0.750000 0.404580 Cl\n0.404580 0.250000 0.750000 Cl\n0.095420 0.750000 0.250000 Cl\n0.095420 0.250000 0.404580 Cl\n0.250000 0.095420 0.750000 Cl\n0.404580 0.750000 0.095420 Cl\n0.095420 0.404580 0.750000 Cl\n0.750000 0.404580 0.250000 Cl\n0.750000 0.250000 0.095420 Cl\n0.250000 0.404580 0.095420 Cl\n0.250000 0.904580 0.595420 Cl\n0.595420 0.904580 0.750000 Cl\n0.750000 0.250000 0.595420 Cl\n0.595420 0.750000 0.250000 Cl\n0.904580 0.250000 0.750000 Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
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"N",
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],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
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"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
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"is_magnetic": false,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
},
{
"id": "mp-1206109",
"created_at": "2022-09-04T14:44:06.105750Z",
"structure_string": "Pr2 Cu1 As3\n1.0\n8.532849 0.000000 0.000000\n0.000000 8.532849 0.000000\n0.000000 0.000000 38.111858\nPr Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.243070 Pr\n0.500000 0.500000 0.756930 Pr\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.691340 As\n0.500000 0.500000 0.308660 As\n0.500000 0.500000 0.000000 As\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Cu-Pr",
"density": 0.34117074071726206,
"density_atomic": 0.0021622355733261476,
"volume": 2774.905784558088,
"volume_molar": 278.51455383911735,
"formula_full": "Pr2 Cu1 As3",
"formula_reduced": "Pr2CuAs3",
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"updated_at": "2021-11-28T01:36:27.470000Z",
"spacegroup": 123
},
{
"id": "mp-1197697",
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"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 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{
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O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
"energy_per_atom": -6.857923609310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1125.26570802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5443398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
}
]
}