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{
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{
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{
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"structure_string": "Co6 Cu6 Te4 O24\n1.0\n-4.853558 4.853558 -4.853558\n4.853558 -4.853558 -4.853558\n-4.853558 -4.853558 -4.853558\nCo Cu Te O\n6 6 4 24\ndirect\n0.536718 0.750000 0.713282 Co\n0.963282 0.250000 0.786718 Co\n0.213282 0.463282 0.250000 Co\n0.286718 0.036718 0.750000 Co\n0.250000 0.786718 0.463282 Co\n0.750000 0.713282 0.036718 Co\n0.470556 0.250000 0.279444 Cu\n0.029444 0.750000 0.220556 Cu\n0.779444 0.529444 0.750000 Cu\n0.720556 0.970556 0.250000 Cu\n0.750000 0.220556 0.529444 Cu\n0.250000 0.279444 0.970556 Cu\n0.500000 0.006342 0.000000 Te\n0.993658 0.493658 0.006342 Te\n0.506342 0.500000 0.500000 Te\n0.000000 0.000000 0.493658 Te\n0.704871 0.944359 0.016928 O\n0.038712 0.555641 0.739489 O\n0.461288 0.721799 0.483072 O\n0.795129 0.778201 0.760511 O\n0.239489 0.295129 0.721799 O\n0.516928 0.961288 0.778201 O\n0.260511 0.538712 0.944359 O\n0.983072 0.204871 0.555641 O\n0.055641 0.760511 0.961288 O\n0.444359 0.483072 0.295129 O\n0.278201 0.739489 0.204871 O\n0.221799 0.016928 0.538712 O\n0.297385 0.066339 0.980897 O\n0.952764 0.433661 0.268953 O\n0.547236 0.278282 0.519103 O\n0.202615 0.221718 0.231047 O\n0.768953 0.702615 0.278282 O\n0.480897 0.047236 0.221718 O\n0.731047 0.452764 0.066339 O\n0.019103 0.797385 0.433661 O\n0.933661 0.231047 0.047236 O\n0.566339 0.519103 0.702615 O\n0.721718 0.268953 0.797385 O\n0.778282 0.980897 0.452764 O\n",
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{
"id": "mp-570710",
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"structure_string": "Ca6 Cu16 Sn8\n1.0\n4.571767 -7.918532 0.000000\n4.571767 7.918532 0.000000\n0.000000 0.000000 7.753142\nCa Cu Sn\n6 16 8\ndirect\n0.475721 0.524279 0.498860 Ca\n0.951442 0.475721 0.998860 Ca\n0.524279 0.048558 0.998860 Ca\n0.048558 0.524279 0.498860 Ca\n0.475721 0.951442 0.498860 Ca\n0.524279 0.475721 0.998860 Ca\n0.794238 0.897119 0.470436 Cu\n0.000000 0.000000 0.718576 Cu\n0.672888 0.836444 0.160411 Cu\n0.897119 0.794238 0.970436 Cu\n0.836444 0.163556 0.660411 Cu\n0.163556 0.836444 0.160411 Cu\n0.205762 0.102881 0.970436 Cu\n0.163556 0.327112 0.160411 Cu\n0.000000 0.000000 0.218576 Cu\n0.333333 0.666667 0.838682 Cu\n0.836444 0.672888 0.660411 Cu\n0.897119 0.102881 0.970436 Cu\n0.102881 0.205762 0.470436 Cu\n0.102881 0.897119 0.470436 Cu\n0.327112 0.163556 0.660411 Cu\n0.666667 0.333333 0.338682 Cu\n0.333333 0.666667 0.196262 Sn\n0.168998 0.337996 0.788420 Sn\n0.662004 0.831002 0.788420 Sn\n0.337996 0.168998 0.288420 Sn\n0.831002 0.662004 0.288420 Sn\n0.666667 0.333333 0.696262 Sn\n0.168998 0.831002 0.788420 Sn\n0.831002 0.168998 0.288420 Sn\n",
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"spacegroup": 186
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{
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"created_at": "2022-09-04T14:47:14.379591Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.653726 -2.864337 0.000000\n1.653726 2.864337 0.000000\n0.000000 0.000000 37.666307\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708646 Te\n0.000000 0.000000 0.606530 Te\n0.000000 0.000000 0.469589 Mo\n0.000000 0.000000 0.093929 W\n0.333333 0.666667 0.281809 W\n0.333333 0.666667 0.657619 W\n0.333333 0.666667 0.424966 Se\n0.333333 0.666667 0.514225 Se\n0.000000 0.000000 0.322475 S\n0.333333 0.666667 0.053256 S\n0.333333 0.666667 0.134589 S\n0.000000 0.000000 0.241115 S\n",
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{
"id": "mp-686050",
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"structure_string": "Ce2 Pa2 O8\n1.0\n-2.750967 2.750967 5.452051\n2.750967 -2.750967 5.452051\n2.750967 2.750967 -5.452051\nCe Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.250000 0.750000 0.500000 Ce\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.361564 0.486564 O\n0.875000 0.888436 0.513436 O\n0.875000 0.361564 0.986564 O\n0.638436 0.125000 0.013436 O\n0.375000 0.888436 0.013436 O\n0.111564 0.625000 0.986564 O\n0.111564 0.125000 0.486564 O\n0.638436 0.625000 0.513436 O\n",
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{
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{
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{
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"structure_string": "Li4 Zn2 Si2\n1.0\n2.158867 -3.739267 0.000000\n2.158867 3.739267 0.000000\n0.000000 0.000000 7.650487\nLi Zn Si\n4 2 2\ndirect\n0.000000 0.000000 0.735911 Li\n0.000000 0.000000 0.264089 Li\n0.666667 0.333333 0.421333 Li\n0.333333 0.666667 0.578667 Li\n0.666667 0.333333 0.094561 Zn\n0.333333 0.666667 0.905439 Zn\n0.666667 0.333333 0.763023 Si\n0.333333 0.666667 0.236977 Si\n",
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{
"id": "mp-753321",
"created_at": "2022-09-04T14:47:14.318131Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-5.689468 0.000494 -0.000138\n-2.844217 -4.186300 6.296010\n-2.844948 4.187314 6.296359\nLi Fe P O\n4 4 4 16\ndirect\n0.500004 0.999985 0.000000 Li\n0.000002 0.500001 0.499989 Li\n0.250001 0.249992 0.250003 Li\n0.750007 0.749995 0.749985 Li\n0.374958 0.443069 0.807004 Fe\n0.124987 0.056976 0.693070 Fe\n0.874992 0.943038 0.306935 Fe\n0.625023 0.556950 0.193044 Fe\n0.125023 0.728969 0.021062 P\n0.624997 0.228989 0.521061 P\n0.374978 0.771024 0.478950 P\n0.875005 0.271017 0.978928 P\n0.654747 0.159071 0.090879 O\n0.154709 0.659060 0.590915 O\n0.404790 0.340906 0.409125 O\n0.904792 0.840920 0.909096 O\n0.095223 0.159086 0.090869 O\n0.595211 0.659081 0.590900 O\n0.845244 0.340928 0.409111 O\n0.345304 0.840931 0.909087 O\n0.224260 0.520026 0.031437 O\n0.724246 0.020067 0.531420 O\n0.025674 0.718685 0.229969 O\n0.525691 0.218658 0.729941 O\n0.474319 0.781318 0.270040 O\n0.974322 0.281348 0.770028 O\n0.275737 0.979954 0.468579 O\n0.775752 0.479955 0.968572 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4932681714461458,
"density_atomic": 0.09334503738533925,
"volume": 299.96238454983654,
"volume_molar": 6.451484651658445,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.70365064,
"energy_per_atom": -7.489416094285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.68765064,
"band_gap": 3.4616,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.977000Z",
"spacegroup": 63
}
]
}