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{
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"structure_string": "Pu1 Ni5\n1.0\n2.448070 -4.240182 0.000000\n2.448070 4.240182 0.000000\n0.000000 0.000000 3.954406\nPu Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"structure_string": "Pu4 Cr4 O12\n1.0\n5.472803 0.000000 0.000000\n0.000000 5.614660 0.000000\n0.000000 0.000000 7.816719\nPu Cr O\n4 4 12\ndirect\n0.008954 0.453430 0.250000 Pu\n0.991046 0.546570 0.750000 Pu\n0.508954 0.046570 0.750000 Pu\n0.491046 0.953430 0.250000 Pu\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.304039 0.197007 0.047404 O\n0.695961 0.802993 0.952596 O\n0.804039 0.302993 0.952596 O\n0.695961 0.802993 0.547404 O\n0.195961 0.697007 0.047404 O\n0.304039 0.197007 0.452596 O\n0.195961 0.697007 0.452596 O\n0.804039 0.302993 0.547404 O\n0.594521 0.533170 0.250000 O\n0.405479 0.466830 0.750000 O\n0.094521 0.966830 0.750000 O\n0.905479 0.033170 0.250000 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:58.553829Z",
"structure_string": "Li2 Ni5 O10\n1.0\n4.957587 0.000000 0.000000\n2.438937 5.350292 0.000000\n2.371315 1.717387 6.808572\nLi Ni O\n2 5 10\ndirect\n0.256077 0.554504 0.277648 Li\n0.743923 0.445496 0.722352 Li\n0.000000 0.000000 0.000000 Ni\n0.397167 0.004313 0.199126 Ni\n0.199288 0.995554 0.601738 Ni\n0.800712 0.004446 0.398262 Ni\n0.602833 0.995687 0.800874 Ni\n0.195901 0.808698 0.438151 O\n0.835843 0.804901 0.237769 O\n0.394360 0.812991 0.045089 O\n0.393225 0.185854 0.365950 O\n0.037584 0.802208 0.834296 O\n0.962416 0.197792 0.165704 O\n0.606775 0.814146 0.634050 O\n0.605640 0.187009 0.954911 O\n0.164157 0.195099 0.762231 O\n0.804099 0.191302 0.561849 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.297154571872786,
"density_atomic": 0.09413368447586723,
"volume": 180.59422718504382,
"volume_molar": 6.397434450304425,
"formula_full": "Li2 Ni5 O10",
"formula_reduced": "Li2(NiO2)5",
"formula_anonymous": "A2B5C10",
"energy": -100.62827389,
"energy_per_atom": -5.919310228823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.05327389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.414000Z",
"spacegroup": 2
},
{
"id": "mp-559694",
"created_at": "2022-09-04T14:43:58.556143Z",
"structure_string": "Ga1 Mo4 S8\n1.0\n5.963695 -3.493571 0.000000\n5.963695 3.493571 0.000000\n3.917138 0.000000 5.694447\nGa Mo S\n1 4 8\ndirect\n0.000706 0.000706 0.000706 Ga\n0.189767 0.603477 0.603477 Mo\n0.598063 0.598063 0.598063 Mo\n0.603477 0.603477 0.189767 Mo\n0.603477 0.189767 0.603477 Mo\n0.367633 0.367633 0.367633 S\n0.862004 0.407048 0.862004 S\n0.863311 0.863311 0.863311 S\n0.862004 0.862004 0.407048 S\n0.362769 0.362769 0.901271 S\n0.407048 0.862004 0.862004 S\n0.901271 0.362769 0.362769 S\n0.362769 0.901271 0.362769 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Ga-Mo-S",
"density": 4.968699501961687,
"density_atomic": 0.05478690955796573,
"volume": 237.28295873753783,
"volume_molar": 10.99193367282096,
"formula_full": "Ga1 Mo4 S8",
"formula_reduced": "Ga(MoS2)4",
"formula_anonymous": "AB4C8",
"energy": -93.50644651,
"energy_per_atom": -7.192803577692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.48244651,
"band_gap": 0.1197999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9985021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.019000Z",
"spacegroup": 160
},
{
"id": "mp-6524",
"created_at": "2022-09-04T14:43:58.848444Z",
"structure_string": "Ca1 Mg3 C4 O12\n1.0\n3.826836 -4.807224 0.000000\n3.826836 4.807224 0.000000\n-2.211939 0.000000 5.732487\nCa Mg C O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.457459 0.542541 Mg\n0.542541 0.000000 0.457459 Mg\n0.457459 0.542541 0.000000 Mg\n0.500000 0.043349 0.956651 C\n0.956651 0.500000 0.043349 C\n0.043349 0.956651 0.500000 C\n0.500000 0.500000 0.500000 C\n0.380646 0.191519 0.974973 O\n0.025027 0.808481 0.619354 O\n0.808481 0.619354 0.025027 O\n0.619354 0.025027 0.808481 O\n0.634967 0.365033 0.500000 O\n0.365033 0.500000 0.634967 O\n0.500000 0.634967 0.365033 O\n0.907902 0.092098 0.500000 O\n0.092098 0.500000 0.907902 O\n0.500000 0.907902 0.092098 O\n0.191519 0.974973 0.380646 O\n0.974973 0.380646 0.191519 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "C-Ca-Mg-O",
"density": 2.7794041629644703,
"density_atomic": 0.0948249694448909,
"volume": 210.9149110944173,
"volume_molar": 6.350796414967332,
"formula_full": "Ca1 Mg3 C4 O12",
"formula_reduced": "CaMg3(CO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -153.23153863,
"energy_per_atom": -7.661576931499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -144.98753863,
"band_gap": 5.1119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.864000Z",
"spacegroup": 155
}
]
}