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{
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{
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{
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{
"id": "mp-759080",
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"structure_string": "Fe12 O12 F12\n1.0\n3.110847 0.000000 0.000000\n0.000000 9.482128 0.000000\n0.000000 0.001894 14.171850\nFe O F\n12 12 12\ndirect\n0.000000 0.989865 0.007578 Fe\n0.000000 0.494237 0.010750 Fe\n0.500000 0.242395 0.149205 Fe\n0.500000 0.744793 0.149635 Fe\n0.000000 0.989738 0.341297 Fe\n0.000000 0.493088 0.343390 Fe\n0.500000 0.743948 0.487420 Fe\n0.500000 0.274584 0.505622 Fe\n0.000000 0.994676 0.679623 Fe\n0.000000 0.486313 0.674187 Fe\n0.500000 0.245457 0.820762 Fe\n0.500000 0.774276 0.839699 Fe\n0.500000 0.401779 0.063031 O\n0.500000 0.904176 0.067424 O\n0.000000 0.148012 0.101045 O\n0.000000 0.651618 0.099418 O\n0.500000 0.397518 0.394869 O\n0.500000 0.906019 0.399020 O\n0.000000 0.651132 0.433795 O\n0.000000 0.352706 0.567328 O\n0.500000 0.409230 0.736143 O\n0.500000 0.899300 0.728963 O\n0.000000 0.153874 0.766131 O\n0.000000 0.852279 0.900892 O\n0.000000 0.346308 0.230468 F\n0.000000 0.849338 0.232763 F\n0.500000 0.098313 0.271016 F\n0.500000 0.598331 0.266510 F\n0.000000 0.154230 0.434981 F\n0.000000 0.848445 0.563218 F\n0.500000 0.095123 0.596171 F\n0.500000 0.605982 0.604877 F\n0.000000 0.655509 0.769784 F\n0.000000 0.347963 0.898385 F\n0.500000 0.105134 0.933794 F\n0.500000 0.594307 0.930808 F\n",
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.481233 -2.565571 0.000000\n1.481233 2.565571 0.000000\n0.000000 0.000000 29.276418\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.000000 0.258123 Li\n0.333333 0.666667 0.412535 Li\n0.666667 0.333333 0.583131 Li\n0.000000 0.000000 0.749343 Li\n0.333333 0.666667 0.913612 Li\n0.666667 0.333333 0.082994 Li\n0.666667 0.333333 0.333347 Li\n0.000000 0.000000 0.999526 Mn\n0.333333 0.666667 0.166539 Mn\n0.000000 0.000000 0.500577 Co\n0.333333 0.666667 0.666737 Co\n0.666667 0.333333 0.832534 Co\n0.000000 0.000000 0.376953 O\n0.333333 0.666667 0.537385 O\n0.666667 0.333333 0.704541 O\n0.000000 0.000000 0.870852 O\n0.333333 0.666667 0.038449 O\n0.666667 0.333333 0.201293 O\n0.000000 0.000000 0.127805 O\n0.333333 0.666667 0.290605 O\n0.666667 0.333333 0.467482 O\n0.000000 0.000000 0.628882 O\n0.333333 0.666667 0.795128 O\n0.666667 0.333333 0.961627 O\n",
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"updated_at": "2021-11-28T01:34:30.389000Z",
"spacegroup": 156
},
{
"id": "mp-757921",
"created_at": "2022-09-04T14:39:29.942890Z",
"structure_string": "Li8 Co4 Si6 O20\n1.0\n2.705581 4.629281 0.000000\n-2.705581 4.629281 0.000000\n0.000000 2.578428 16.888597\nLi Co Si O\n8 4 6 20\ndirect\n0.827170 0.684212 0.948362 Li\n0.578693 0.785946 0.771469 Li\n0.684212 0.827170 0.448362 Li\n0.785946 0.578693 0.271469 Li\n0.214054 0.421307 0.728531 Li\n0.315788 0.172830 0.551638 Li\n0.421307 0.214054 0.228531 Li\n0.172830 0.315788 0.051638 Li\n0.187779 0.018985 0.913402 Co\n0.018985 0.187779 0.413402 Co\n0.981015 0.812221 0.586598 Co\n0.812221 0.981015 0.086598 Co\n0.662178 0.467304 0.597609 Si\n0.881496 0.118504 0.750000 Si\n0.532696 0.337822 0.902391 Si\n0.467304 0.662178 0.097609 Si\n0.118504 0.881496 0.250000 Si\n0.337822 0.532696 0.402391 Si\n0.917591 0.841485 0.711121 O\n0.841485 0.917591 0.211121 O\n0.631556 0.779450 0.564720 O\n0.548561 0.638685 0.892805 O\n0.777130 0.413805 0.688559 O\n0.792498 0.075618 0.951640 O\n0.924382 0.207502 0.548360 O\n0.779450 0.631556 0.064720 O\n0.638685 0.548561 0.392805 O\n0.586195 0.222870 0.811441 O\n0.413805 0.777130 0.188559 O\n0.361315 0.451439 0.607195 O\n0.220550 0.368444 0.935280 O\n0.075618 0.792498 0.451640 O\n0.207502 0.924382 0.048360 O\n0.222870 0.586195 0.311441 O\n0.451439 0.361315 0.107195 O\n0.368444 0.220550 0.435280 O\n0.158515 0.082409 0.788879 O\n0.082409 0.158515 0.288879 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0606480334916357,
"density_atomic": 0.08982266669612732,
"volume": 423.0557986944999,
"volume_molar": 6.704477813348691,
"formula_full": "Li8 Co4 Si6 O20",
"formula_reduced": "Li4Co2Si3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -273.84457586,
"energy_per_atom": -7.206436206842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.55257586,
"band_gap": 2.6211,
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"updated_at": "2021-11-28T01:34:34.340000Z",
"spacegroup": 15
},
{
"id": "mp-1191515",
"created_at": "2022-09-04T14:39:29.944947Z",
"structure_string": "Ca2 Mn2 Si4 O17\n1.0\n2.980588 4.432623 0.000000\n-2.980588 4.432623 0.000000\n0.000000 1.723269 11.803977\nCa Mn Si O\n2 2 4 17\ndirect\n0.703363 0.703363 0.729032 Ca\n0.296637 0.296637 0.270968 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.047696 0.047696 0.849079 Si\n0.952304 0.952304 0.150921 Si\n0.118936 0.118936 0.590165 Si\n0.881064 0.881064 0.409835 Si\n0.909024 0.366729 0.874067 O\n0.366729 0.909024 0.874067 O\n0.090976 0.633271 0.125933 O\n0.633271 0.090976 0.125933 O\n0.871652 0.871652 0.922970 O\n0.128348 0.128348 0.077030 O\n0.005934 0.005934 0.718610 O\n0.994066 0.994066 0.281390 O\n0.982520 0.447823 0.592000 O\n0.447823 0.982520 0.592000 O\n0.017480 0.552177 0.408000 O\n0.552177 0.017480 0.408000 O\n0.000000 0.000000 0.500000 O\n0.364233 0.364233 0.940534 O\n0.635767 0.635767 0.059466 O\n0.415298 0.415298 0.751200 O\n0.584702 0.584702 0.248800 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.0578426314969644,
"density_atomic": 0.08015283984499476,
"volume": 311.9041078063706,
"volume_molar": 7.513321763328714,
"formula_full": "Ca2 Mn2 Si4 O17",
"formula_reduced": "Ca2Mn2Si4O17",
"formula_anonymous": "A2B2C4D17",
"energy": -185.78120943,
"energy_per_atom": -7.431248377199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -170.76620943,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:37.555000Z",
"spacegroup": 12
}
]
}