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{
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{
"id": "mp-730487",
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"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.275991 -6.524341 0.000000\n8.275991 6.524341 0.000000\n3.132555 0.000000 10.062115\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.069881 0.148797 0.655539 Mo\n0.655539 0.069881 0.148797 Mo\n0.148797 0.655539 0.069881 Mo\n0.930119 0.851203 0.344461 Mo\n0.344461 0.930119 0.851203 Mo\n0.851203 0.344461 0.930119 Mo\n0.063711 0.832524 0.719484 Mo\n0.719484 0.063711 0.832524 Mo\n0.832524 0.719484 0.063711 Mo\n0.936289 0.167476 0.280516 Mo\n0.280516 0.936289 0.167476 Mo\n0.167476 0.280516 0.936289 Mo\n0.638175 0.638175 0.638175 N\n0.361825 0.361825 0.361825 N\n0.209928 0.214871 0.573862 O\n0.573862 0.209928 0.214871 O\n0.214871 0.573862 0.209928 O\n0.790072 0.785129 0.426138 O\n0.426138 0.790072 0.785129 O\n0.785129 0.426138 0.790072 O\n0.172711 0.969663 0.792132 O\n0.792132 0.172711 0.969663 O\n0.969663 0.792132 0.172711 O\n0.827289 0.030337 0.207868 O\n0.207868 0.827289 0.030337 O\n0.030337 0.207868 0.827289 O\n0.939007 0.255091 0.581829 O\n0.581829 0.939007 0.255091 O\n0.255091 0.581829 0.939007 O\n0.060993 0.744909 0.418171 O\n0.418171 0.060993 0.744909 O\n0.744909 0.418171 0.060993 O\n0.913364 0.024562 0.787513 O\n0.787513 0.913364 0.024562 O\n0.024562 0.787513 0.913364 O\n0.086636 0.975438 0.212487 O\n0.212487 0.086636 0.975438 O\n0.975438 0.212487 0.086636 O\n0.092441 0.991276 0.579996 O\n0.579996 0.092441 0.991276 O\n0.991276 0.579996 0.092441 O\n0.907559 0.008724 0.420004 O\n0.420004 0.907559 0.008724 O\n0.008724 0.420004 0.907559 O\n0.206044 0.720302 0.670486 O\n0.670486 0.206044 0.720302 O\n0.720302 0.670486 0.206044 O\n0.793956 0.279698 0.329514 O\n0.329514 0.793956 0.279698 O\n0.279698 0.329514 0.793956 O\n0.939633 0.777054 0.676532 O\n0.676532 0.939633 0.777054 O\n0.777054 0.676532 0.939633 O\n0.060367 0.222946 0.323468 O\n0.323468 0.060367 0.222946 O\n0.222946 0.323468 0.060367 O\n0.486188 0.887737 0.463699 O\n0.463699 0.486188 0.887737 O\n0.887737 0.463699 0.486188 O\n0.513812 0.112263 0.536301 O\n0.536301 0.513812 0.112263 O\n0.112263 0.536301 0.513812 O\n0.490376 0.499326 0.769368 O\n0.769368 0.490376 0.499326 O\n0.499326 0.769368 0.490376 O\n0.509624 0.500674 0.230632 O\n0.230632 0.509624 0.500674 O\n0.500674 0.230632 0.509624 O\n",
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"formula_full": "Ce1 Mo12 N2 O54",
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{
"id": "mp-1182627",
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"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.088758 -6.530826 0.000000\n8.088758 6.530826 0.000000\n2.815799 0.000000 10.007546\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.063930 0.154574 0.655343 Mo\n0.655343 0.063930 0.154574 Mo\n0.154574 0.655343 0.063930 Mo\n0.936070 0.845426 0.344657 Mo\n0.344657 0.936070 0.845426 Mo\n0.845426 0.344657 0.936070 Mo\n0.062037 0.832864 0.718578 Mo\n0.718578 0.062037 0.832864 Mo\n0.832864 0.718578 0.062037 Mo\n0.937963 0.167136 0.281422 Mo\n0.281422 0.937963 0.167136 Mo\n0.167136 0.281422 0.937963 Mo\n0.690062 0.690062 0.690062 N\n0.309938 0.309938 0.309938 N\n0.208391 0.214654 0.580290 O\n0.580290 0.208391 0.214654 O\n0.214654 0.580290 0.208391 O\n0.791609 0.785346 0.419710 O\n0.419710 0.791609 0.785346 O\n0.785346 0.419710 0.791609 O\n0.170494 0.974688 0.785095 O\n0.785095 0.170494 0.974688 O\n0.974688 0.785095 0.170494 O\n0.829506 0.025312 0.214905 O\n0.214905 0.829506 0.025312 O\n0.025312 0.214905 0.829506 O\n0.936868 0.263696 0.577871 O\n0.577871 0.936868 0.263696 O\n0.263696 0.577871 0.936868 O\n0.063132 0.736304 0.422129 O\n0.422129 0.063132 0.736304 O\n0.736304 0.422129 0.063132 O\n0.913421 0.025656 0.787831 O\n0.787831 0.913421 0.025656 O\n0.025656 0.787831 0.913421 O\n0.086579 0.974344 0.212169 O\n0.212169 0.086579 0.974344 O\n0.974344 0.212169 0.086579 O\n0.083505 0.992968 0.574240 O\n0.574240 0.083505 0.992968 O\n0.992968 0.574240 0.083505 O\n0.916495 0.007032 0.425760 O\n0.425760 0.916495 0.007032 O\n0.007032 0.425760 0.916495 O\n0.204974 0.721748 0.670498 O\n0.670498 0.204974 0.721748 O\n0.721748 0.670498 0.204974 O\n0.795026 0.278252 0.329502 O\n0.329502 0.795026 0.278252 O\n0.278252 0.329502 0.795026 O\n0.934006 0.777216 0.675361 O\n0.675361 0.934006 0.777216 O\n0.777216 0.675361 0.934006 O\n0.065994 0.222784 0.324639 O\n0.324639 0.065994 0.222784 O\n0.222784 0.324639 0.065994 O\n0.441400 0.952288 0.447980 O\n0.447980 0.441400 0.952288 O\n0.952288 0.447980 0.441400 O\n0.558600 0.047712 0.552020 O\n0.552020 0.558600 0.047712 O\n0.047712 0.552020 0.558600 O\n0.446467 0.508621 0.752981 O\n0.752981 0.446467 0.508621 O\n0.508621 0.752981 0.446467 O\n0.553533 0.491379 0.247019 O\n0.247019 0.553533 0.491379 O\n0.491379 0.247019 0.553533 O\n",
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{
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"structure_string": "Ce2 Mn2 Sn4\n1.0\n2.294202 -9.045477 0.000000\n2.294202 9.045477 0.000000\n0.000000 0.000000 4.783715\nCe Mn Sn\n2 2 4\ndirect\n0.610317 0.389683 0.750000 Ce\n0.389683 0.610317 0.250000 Ce\n0.816419 0.183581 0.750000 Mn\n0.183581 0.816419 0.250000 Mn\n0.956343 0.043657 0.750000 Sn\n0.043657 0.956343 0.250000 Sn\n0.247227 0.752773 0.750000 Sn\n0.752773 0.247227 0.250000 Sn\n",
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{
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{
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{
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"structure_string": "Ce2 Mn2 Si2\n1.0\n4.111819 0.000000 0.000000\n0.000000 4.111819 0.000000\n0.000000 0.000000 6.598292\nCe Mn Si\n2 2 2\ndirect\n0.500000 0.000000 0.689573 Ce\n0.000000 0.500000 0.310427 Ce\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.184882 Si\n0.000000 0.500000 0.815118 Si\n",
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{
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"structure_string": "Ce2 Mn2 Sb2 O2\n1.0\n4.202117 0.000000 0.000000\n0.000000 4.202117 0.000000\n0.000000 0.000000 9.500179\nCe Mn Sb O\n2 2 2 2\ndirect\n0.500000 0.000000 0.119423 Ce\n0.000000 0.500000 0.880577 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.698750 Sb\n0.000000 0.500000 0.301250 Sb\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ce1 Mn1 O3\n1.0\n3.922932 0.000000 0.000000\n0.000000 3.922932 0.000000\n0.000000 0.000000 3.922932\nCe Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ce1 Mn1 O3",
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{
"id": "mp-5951",
"created_at": "2022-09-04T14:45:17.627262Z",
"structure_string": "Ce1 Mn1 Ni4\n1.0\n0.000000 3.467053 3.467053\n3.467053 0.000000 3.467053\n3.467053 3.467053 0.000000\nCe Mn Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mn\n0.623795 0.623795 0.128614 Ni\n0.623795 0.128614 0.623795 Ni\n0.128614 0.623795 0.623795 Ni\n0.623795 0.623795 0.623795 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"Ni"
],
"chemical_system": "Ce-Mn-Ni",
"density": 8.563119488807066,
"density_atomic": 0.071984635968377,
"volume": 83.35111957273512,
"volume_molar": 8.365869576176697,
"formula_full": "Ce1 Mn1 Ni4",
"formula_reduced": "CeMnNi4",
"formula_anonymous": "ABC4",
"energy": -39.83409805,
"energy_per_atom": -6.639016341666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.83409805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9086442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.970000Z",
"spacegroup": 216
},
{
"id": "mp-1226888",
"created_at": "2022-09-04T14:45:08.256176Z",
"structure_string": "Ce1 Mn1 In1\n1.0\n0.000000 0.000000 -3.334860\n-2.461998 -4.262950 0.000000\n-2.458742 4.261087 0.000000\nCe Mn In\n1 1 1\ndirect\n0.000000 0.999872 0.000617 Ce\n0.500000 0.333565 0.665951 Mn\n0.500000 0.666463 0.333432 In\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"In"
],
"chemical_system": "Ce-In-Mn",
"density": 7.357126150939833,
"density_atomic": 0.042894139694351366,
"volume": 69.9396239527579,
"volume_molar": 14.039542004832521,
"formula_full": "Ce1 Mn1 In1",
"formula_reduced": "CeMnIn",
"formula_anonymous": "ABC",
"energy": -17.93983831,
"energy_per_atom": -5.979946103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.93983831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5775096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.940000Z",
"spacegroup": 187
}
]
}