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{
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{
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{
"id": "mp-1223798",
"created_at": "2022-09-04T14:47:06.631738Z",
"structure_string": "In1 Ag1 Te2\n1.0\n4.609812 0.000000 0.000000\n0.000000 4.609812 0.000000\n0.000000 0.000000 6.629333\nIn Ag Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.241368 Te\n0.500000 0.000000 0.758632 Te\n",
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"formula_full": "In1 Ag1 Te2",
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{
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"created_at": "2022-09-04T14:47:06.633569Z",
"structure_string": "Na2 Ag1 Pd1 F6\n1.0\n0.000000 4.331644 4.331644\n4.331644 0.000000 4.331644\n4.331644 4.331644 0.000000\nNa Ag Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.240092 0.240092 0.759908 F\n0.240092 0.759908 0.759908 F\n0.759908 0.759908 0.240092 F\n0.240092 0.759908 0.240092 F\n0.759908 0.240092 0.759908 F\n0.759908 0.240092 0.240092 F\n",
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"formula_full": "Na2 Ag1 Pd1 F6",
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{
"id": "mp-39440",
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"structure_string": "Ca4 Mn2 Ir2 O12\n1.0\n5.453669 0.000000 0.004371\n0.000000 5.665964 0.000000\n0.020719 0.000000 7.748263\nCa Mn Ir O\n4 2 2 12\ndirect\n0.014558 0.940175 0.250119 Ca\n0.485442 0.440175 0.249881 Ca\n0.514558 0.559825 0.750119 Ca\n0.985442 0.059825 0.749881 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.100410 0.465929 0.742669 O\n0.206763 0.192143 0.051000 O\n0.186753 0.208575 0.447089 O\n0.313247 0.708575 0.052911 O\n0.293237 0.692143 0.449000 O\n0.399590 0.965929 0.757331 O\n0.600410 0.034071 0.242669 O\n0.706763 0.307857 0.551000 O\n0.686753 0.291425 0.947089 O\n0.793237 0.807857 0.949000 O\n0.813247 0.791425 0.552911 O\n0.899590 0.534071 0.257331 O\n",
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"volume": 239.42307778698392,
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"formula_full": "Ca4 Mn2 Ir2 O12",
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{
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"created_at": "2022-09-04T14:47:06.639506Z",
"structure_string": "La4 Nb4 N4 O10\n1.0\n2.022699 -13.362095 0.000000\n2.022699 13.362095 0.000000\n0.000000 0.000000 5.698801\nLa Nb N O\n4 4 4 10\ndirect\n0.705474 0.294526 0.047497 La\n0.552837 0.447163 0.473969 La\n0.447163 0.552837 0.973969 La\n0.294526 0.705474 0.547497 La\n0.941774 0.058226 0.475238 Nb\n0.838187 0.161813 0.001151 Nb\n0.161813 0.838187 0.501151 Nb\n0.058226 0.941774 0.975238 Nb\n0.546026 0.453974 0.938051 N\n0.653593 0.346407 0.455580 N\n0.453974 0.546026 0.438051 N\n0.346407 0.653593 0.955580 N\n0.985670 0.014330 0.762324 O\n0.909708 0.090292 0.143673 O\n0.779774 0.220226 0.779551 O\n0.882339 0.117661 0.655794 O\n0.796380 0.203620 0.277590 O\n0.220226 0.779774 0.279551 O\n0.203620 0.796380 0.777590 O\n0.117661 0.882339 0.155794 O\n0.090292 0.909708 0.643673 O\n0.014330 0.985670 0.262324 O\n",
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"formula_full": "La4 Nb4 N4 O10",
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{
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"structure_string": "Rb3 Dy1 Cl6\n1.0\n0.000000 5.753262 5.753262\n5.753262 0.000000 5.753262\n5.753262 5.753262 0.000000\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.770975 0.229025 0.229025 Cl\n0.229025 0.229025 0.770975 Cl\n0.229025 0.770975 0.770975 Cl\n0.229025 0.770975 0.229025 Cl\n0.770975 0.229025 0.770975 Cl\n0.770975 0.770975 0.229025 Cl\n",
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{
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"structure_string": "Mn4 Co4 Si3 Ge1\n1.0\n3.683150 0.000000 0.000000\n0.000000 5.765093 0.000000\n0.000000 0.038028 6.920327\nMn Co Si Ge\n4 4 3 1\ndirect\n0.000000 0.535483 0.687183 Mn\n0.000000 0.021956 0.819692 Mn\n0.500000 0.478350 0.309236 Mn\n0.500000 0.973888 0.183846 Mn\n0.000000 0.658076 0.061223 Co\n0.000000 0.152817 0.432451 Co\n0.500000 0.343014 0.945944 Co\n0.500000 0.833512 0.560073 Co\n0.000000 0.267198 0.122137 Si\n0.000000 0.766435 0.375812 Si\n0.500000 0.732619 0.880261 Si\n0.500000 0.236650 0.622142 Ge\n",
"nsites": 12,
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{
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{
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{
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"structure_string": "Rb2 Se2 Br6\n1.0\n9.228333 0.000000 0.000000\n0.000000 5.717407 0.000000\n0.000000 0.903317 7.436192\nRb Se Br\n2 2 6\ndirect\n0.250000 0.201371 0.394004 Rb\n0.750000 0.798629 0.605996 Rb\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.972688 0.279386 0.697582 Br\n0.472688 0.720614 0.302418 Br\n0.527312 0.279386 0.697582 Br\n0.027312 0.720614 0.302418 Br\n0.250000 0.847606 0.887336 Br\n0.750000 0.152394 0.112664 Br\n",
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"formula_full": "Rb2 Se2 Br6",
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"total_magnetization": 0.0033362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.441000Z",
"spacegroup": 11
},
{
"id": "mp-752964",
"created_at": "2022-09-04T14:47:06.677340Z",
"structure_string": "Li4 Fe3 Ni2 O10\n1.0\n5.099813 -0.064509 0.022313\n-0.837206 5.029390 -0.001351\n-2.494189 2.112061 7.025080\nLi Fe Ni O\n4 3 2 10\ndirect\n0.224987 0.487165 0.428739 Li\n0.503597 0.980334 0.508729 Li\n0.796817 0.510658 0.589247 Li\n0.618331 0.486741 0.225517 Li\n0.999873 0.500081 0.993487 Fe\n0.306734 0.997609 0.114010 Fe\n0.680506 0.997784 0.885523 Fe\n0.099916 0.007699 0.692413 Ni\n0.898077 0.000483 0.305803 Ni\n0.032249 0.236408 0.854335 O\n0.116696 0.794838 0.532079 O\n0.324862 0.786581 0.935688 O\n0.235015 0.258085 0.228856 O\n0.431921 0.211384 0.658265 O\n0.548048 0.762765 0.338482 O\n0.789509 0.768516 0.755136 O\n0.676666 0.223144 0.070941 O\n0.879069 0.228122 0.466314 O\n0.946196 0.754864 0.137358 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.359089495206928,
"density_atomic": 0.10551962663906096,
"volume": 180.0612891191432,
"volume_molar": 5.707128571065983,
"formula_full": "Li4 Fe3 Ni2 O10",
"formula_reduced": "Li4Fe3(NiO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -124.71510773999998,
"energy_per_atom": -6.563953038947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.99510774,
"band_gap": 0.2397999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.940000Z",
"spacegroup": 1
}
]
}