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{
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{
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{
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{
"id": "mp-542530",
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"structure_string": "Ba10 Fe10 O28\n1.0\n2.935624 -5.115891 0.000000\n2.935624 5.115891 0.000000\n0.000000 0.000000 24.715258\nBa Fe O\n10 10 28\ndirect\n0.332944 0.667056 0.961098 Ba\n0.667056 0.332944 0.461098 Ba\n0.667056 0.332944 0.038902 Ba\n0.332944 0.667056 0.538902 Ba\n0.965599 0.034401 0.750000 Ba\n0.034401 0.965599 0.250000 Ba\n0.654947 0.345053 0.860931 Ba\n0.345053 0.654947 0.360931 Ba\n0.345053 0.654947 0.139069 Ba\n0.654947 0.345053 0.639069 Ba\n0.989397 0.010603 0.893156 Fe\n0.010603 0.989397 0.393156 Fe\n0.010603 0.989397 0.106844 Fe\n0.989397 0.010603 0.606844 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.318461 0.681539 0.821637 Fe\n0.681539 0.318461 0.321637 Fe\n0.681539 0.318461 0.178363 Fe\n0.318461 0.681539 0.678363 Fe\n0.376892 0.623108 0.750000 O\n0.623108 0.376892 0.250000 O\n0.706216 0.293784 0.750000 O\n0.293784 0.706216 0.250000 O\n0.848414 0.151586 0.955934 O\n0.151586 0.848414 0.455934 O\n0.151586 0.848414 0.044066 O\n0.848414 0.151586 0.544066 O\n0.848546 0.707698 0.950954 O\n0.151454 0.292302 0.450954 O\n0.707698 0.848546 0.049046 O\n0.292302 0.151454 0.549046 O\n0.151454 0.292302 0.049046 O\n0.848546 0.707698 0.549046 O\n0.292302 0.151454 0.950954 O\n0.707698 0.848546 0.450954 O\n0.650827 0.857476 0.854882 O\n0.349173 0.142524 0.354882 O\n0.857476 0.650827 0.145118 O\n0.142524 0.349173 0.645118 O\n0.349173 0.142524 0.145118 O\n0.650827 0.857476 0.645118 O\n0.142524 0.349173 0.854882 O\n0.857476 0.650827 0.354882 O\n0.139457 0.860543 0.840563 O\n0.860543 0.139457 0.340563 O\n0.860543 0.139457 0.159437 O\n0.139457 0.860543 0.659437 O\n",
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"formula_full": "Ba10 Fe10 O28",
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{
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"structure_string": "La1 Ni2 Sn2\n1.0\n-2.240713 2.240713 5.250294\n2.240713 -2.240713 5.250294\n2.240713 2.240713 -5.250294\nLa Ni Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.638027 0.638027 0.000000 Sn\n0.361973 0.361973 0.000000 Sn\n",
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{
"id": "mp-1102901",
"created_at": "2022-09-04T14:47:31.323296Z",
"structure_string": "Nd4 Ni4 P4\n1.0\n1.993729 -3.453239 0.000000\n1.993729 3.453239 0.000000\n0.000000 0.000000 16.142905\nNd Ni P\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.333333 0.666667 0.373588 Ni\n0.666667 0.333333 0.626412 Ni\n0.666667 0.333333 0.873588 Ni\n0.333333 0.666667 0.126412 Ni\n0.333333 0.666667 0.874548 P\n0.666667 0.333333 0.125452 P\n0.666667 0.333333 0.374548 P\n0.333333 0.666667 0.625452 P\n",
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{
"id": "mp-1044462",
"created_at": "2022-09-04T14:47:35.792125Z",
"structure_string": "Ca2 Pr2 Ag4 O12\n1.0\n5.641491 0.000000 0.000000\n0.000000 5.935420 0.000000\n0.000000 0.000000 7.995019\nCa Pr Ag O\n2 2 4 12\ndirect\n0.479421 0.184159 0.000000 Ca\n0.979421 0.815841 0.500000 Ca\n0.021720 0.685378 0.000000 Pr\n0.521720 0.314622 0.500000 Pr\n0.000862 0.247213 0.750933 Ag\n0.000862 0.247213 0.249067 Ag\n0.500862 0.752787 0.250933 Ag\n0.500862 0.752787 0.749067 Ag\n0.112575 0.202683 0.500000 O\n0.201700 0.952508 0.808942 O\n0.201700 0.952508 0.191058 O\n0.298198 0.452430 0.190608 O\n0.298198 0.452430 0.809392 O\n0.382602 0.704924 0.500000 O\n0.612575 0.797317 0.000000 O\n0.701700 0.047492 0.691058 O\n0.701700 0.047492 0.308942 O\n0.798198 0.547570 0.690608 O\n0.798198 0.547570 0.309392 O\n0.882602 0.295076 0.000000 O\n",
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{
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"structure_string": "U4 In2 Co4\n1.0\n7.432425 0.000000 0.000000\n0.000000 7.432425 0.000000\n0.000000 0.000000 3.287834\nU In Co\n4 2 4\ndirect\n0.334096 0.834096 0.500000 U\n0.834096 0.665904 0.500000 U\n0.165904 0.334096 0.500000 U\n0.665904 0.165904 0.500000 U\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.367584 0.132416 0.000000 Co\n0.867584 0.367584 0.000000 Co\n0.132416 0.632416 0.000000 Co\n0.632416 0.867584 0.000000 Co\n",
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{
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{
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{
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"structure_string": "Li7 Mn5 O12\n1.0\n3.003933 0.056375 0.121468\n-0.383276 5.043435 -0.654364\n0.268391 -0.115489 14.729425\nLi Mn O\n7 5 12\ndirect\n0.913068 0.425327 0.155098 Li\n0.249288 0.751300 0.500217 Li\n0.572190 0.092505 0.842207 Li\n0.427810 0.907495 0.157793 Li\n0.750712 0.248700 0.499783 Li\n0.086932 0.574673 0.844902 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.837407 0.832145 0.332350 Mn\n0.337382 0.332319 0.332761 Mn\n0.662618 0.667681 0.667239 Mn\n0.162593 0.167855 0.667650 Mn\n0.493341 0.180846 0.071679 O\n0.770075 0.546971 0.410888 O\n0.105370 0.876658 0.741769 O\n0.952029 0.730699 0.078442 O\n0.264880 0.047822 0.411449 O\n0.598411 0.381802 0.743837 O\n0.401589 0.618198 0.256163 O\n0.735120 0.952178 0.588551 O\n0.047971 0.269301 0.921558 O\n0.894630 0.123342 0.258231 O\n0.229925 0.453029 0.589112 O\n0.506659 0.819154 0.928321 O\n",
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{
"id": "mp-1218605",
"created_at": "2022-09-04T14:47:30.776151Z",
"structure_string": "Sr4 La8 Fe12 O36\n1.0\n5.557368 0.000000 0.000000\n0.000000 9.674241 0.000000\n0.000000 0.105338 13.709528\nSr La Fe O\n4 8 12 36\ndirect\n0.494192 0.498301 0.751415 Sr\n0.994192 0.001699 0.248585 Sr\n0.505808 0.501699 0.248585 Sr\n0.005808 0.998301 0.751415 Sr\n0.499714 0.170103 0.419267 La\n0.495782 0.837154 0.085050 La\n0.995782 0.662846 0.914950 La\n0.999714 0.329897 0.580733 La\n0.500286 0.829897 0.580733 La\n0.504218 0.162846 0.914950 La\n0.000286 0.670103 0.419267 La\n0.004218 0.337154 0.085050 La\n0.500000 0.500000 0.000000 Fe\n0.499753 0.166132 0.669000 Fe\n0.500247 0.833868 0.331000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000247 0.666132 0.669000 Fe\n0.999753 0.333868 0.331000 Fe\n0.499684 0.833329 0.832023 Fe\n0.500000 0.500000 0.500000 Fe\n0.500316 0.166671 0.167977 Fe\n0.999684 0.666671 0.167977 Fe\n0.000316 0.333329 0.832023 Fe\n0.000000 0.000000 0.500000 Fe\n0.738254 0.771110 0.232862 O\n0.747668 0.441105 0.904054 O\n0.738205 0.105707 0.567144 O\n0.247668 0.058895 0.095946 O\n0.238254 0.728890 0.767138 O\n0.238205 0.394293 0.432856 O\n0.264438 0.944638 0.910947 O\n0.256769 0.612733 0.571545 O\n0.254452 0.276802 0.237800 O\n0.754452 0.223198 0.762200 O\n0.756769 0.887267 0.428455 O\n0.764438 0.555362 0.089053 O\n0.261746 0.228890 0.767138 O\n0.261795 0.894293 0.432856 O\n0.252332 0.558895 0.095946 O\n0.752332 0.941105 0.904054 O\n0.761795 0.605707 0.567144 O\n0.761746 0.271110 0.232862 O\n0.735562 0.055362 0.089053 O\n0.745548 0.723198 0.762200 O\n0.743231 0.387267 0.428455 O\n0.245548 0.776802 0.237800 O\n0.235562 0.444638 0.910947 O\n0.243231 0.112733 0.571545 O\n0.504554 0.026047 0.275927 O\n0.495447 0.692637 0.942590 O\n0.496077 0.352006 0.601362 O\n0.995447 0.807363 0.057410 O\n0.004554 0.473953 0.724073 O\n0.996077 0.147994 0.398638 O\n0.495446 0.973953 0.724073 O\n0.503923 0.647994 0.398638 O\n0.504553 0.307363 0.057410 O\n0.004553 0.192637 0.942590 O\n0.003923 0.852006 0.601362 O\n0.995446 0.526047 0.275927 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sr",
"density": 6.1004782373591215,
"density_atomic": 0.08140342713636417,
"volume": 737.0697046881097,
"volume_molar": 7.397895852605714,
"formula_full": "Sr4 La8 Fe12 O36",
"formula_reduced": "SrLa2(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -483.87954934,
"energy_per_atom": -8.064659155666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.07554934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0014956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.096000Z",
"spacegroup": 14
}
]
}