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{
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{
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{
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{
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{
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"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.413280 -0.071618 0.132006\n2.754632 -4.899064 0.565339\n2.479758 2.585969 -10.617101\nHf Mg N O\n8 1 8 4\ndirect\n0.191025 0.314387 0.313232 Hf\n0.104059 0.011685 0.780714 Hf\n0.366687 0.445982 0.931844 Hf\n0.623958 0.206557 0.545677 Hf\n0.370467 0.788169 0.480936 Hf\n0.885225 0.942759 0.244892 Hf\n0.629983 0.837084 0.015797 Hf\n0.835326 0.625308 0.714751 Hf\n0.855227 0.306060 0.084176 Mg\n0.480043 0.036151 0.390396 N\n0.579661 0.181916 0.162960 N\n0.237592 0.613215 0.630456 N\n0.763691 0.362329 0.401644 N\n0.403634 0.767454 0.873562 N\n0.001133 0.588694 0.094280 N\n0.937715 0.200715 0.633308 N\n0.728902 0.014251 0.872350 N\n0.185309 0.039847 0.157058 O\n0.092290 0.737396 0.383429 O\n0.068853 0.423039 0.840201 O\n0.561556 0.897384 0.623610 O\n",
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{
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"structure_string": "Na2 Ca6 Sc2 Zn6 Si16 O48\n1.0\n18.130989 0.000000 0.000000\n0.000000 5.337458 0.000000\n0.000000 2.569765 9.587607\nNa Ca Sc Zn Si O\n2 6 2 6 16 48\ndirect\n0.528026 0.500000 0.750000 Na\n0.471974 0.500000 0.250000 Na\n0.274905 0.000000 0.250000 Ca\n0.023637 0.500000 0.750000 Ca\n0.776059 0.000000 0.250000 Ca\n0.223941 0.000000 0.750000 Ca\n0.976363 0.500000 0.250000 Ca\n0.725095 0.000000 0.750000 Ca\n0.573607 0.000000 0.250000 Sc\n0.426393 0.000000 0.750000 Sc\n0.325701 0.500000 0.750000 Zn\n0.077881 0.000000 0.250000 Zn\n0.173359 0.500000 0.250000 Zn\n0.826641 0.500000 0.750000 Zn\n0.922119 0.000000 0.750000 Zn\n0.674299 0.500000 0.250000 Zn\n0.170308 0.696613 0.536317 Si\n0.170308 0.303387 0.963683 Si\n0.921866 0.197411 0.035391 Si\n0.329195 0.699758 0.037570 Si\n0.921866 0.802589 0.464609 Si\n0.670805 0.699758 0.537570 Si\n0.329195 0.300242 0.462430 Si\n0.078134 0.197411 0.535391 Si\n0.670805 0.300242 0.962430 Si\n0.419970 0.201280 0.036452 Si\n0.078134 0.802589 0.964609 Si\n0.829692 0.696613 0.036317 Si\n0.419970 0.798720 0.463548 Si\n0.829692 0.303387 0.463683 Si\n0.580030 0.201280 0.536452 Si\n0.580030 0.798720 0.963548 Si\n0.366262 0.405671 0.096295 O\n0.115770 0.902358 0.598091 O\n0.247292 0.710282 0.615017 O\n0.867347 0.401684 0.098134 O\n0.169943 0.779364 0.367111 O\n0.169943 0.220636 0.132889 O\n0.999513 0.213166 0.111638 O\n0.619101 0.909317 0.598911 O\n0.366262 0.594329 0.403705 O\n0.247292 0.289718 0.884983 O\n0.920070 0.279135 0.866365 O\n0.250915 0.711931 0.111569 O\n0.132653 0.401684 0.598134 O\n0.331581 0.784636 0.867413 O\n0.920070 0.720865 0.633635 O\n0.749085 0.711931 0.611569 O\n0.115770 0.097642 0.901909 O\n0.999513 0.786834 0.388362 O\n0.331581 0.215364 0.632587 O\n0.668419 0.784636 0.367413 O\n0.000487 0.213166 0.611638 O\n0.884230 0.902358 0.098091 O\n0.250915 0.288069 0.388431 O\n0.079930 0.279135 0.366365 O\n0.668419 0.215364 0.132587 O\n0.498702 0.201865 0.111238 O\n0.867347 0.598316 0.401866 O\n0.749085 0.288069 0.888431 O\n0.079930 0.720865 0.133635 O\n0.417303 0.277118 0.867409 O\n0.752708 0.710282 0.115017 O\n0.633738 0.405671 0.596295 O\n0.000487 0.786834 0.888362 O\n0.830057 0.779364 0.867111 O\n0.417303 0.722882 0.632591 O\n0.619101 0.090683 0.901089 O\n0.498702 0.798135 0.388762 O\n0.830057 0.220636 0.632889 O\n0.501298 0.201865 0.611238 O\n0.380899 0.909317 0.098911 O\n0.132653 0.598316 0.901866 O\n0.752708 0.289718 0.384983 O\n0.582697 0.277118 0.367409 O\n0.582697 0.722882 0.132591 O\n0.884230 0.097642 0.401909 O\n0.501298 0.798135 0.888762 O\n0.633738 0.594329 0.903705 O\n0.380899 0.090683 0.401089 O\n",
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{
"id": "mp-1076597",
"created_at": "2022-09-04T14:39:05.851911Z",
"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.169448461150942,
"density_atomic": 0.08400486472358525,
"volume": 476.1628999894048,
"volume_molar": 7.168800021064995,
"formula_full": "Sr7 Ca1 Mn2 Fe6 O24",
"formula_reduced": "Sr7CaMn2(FeO4)6",
"formula_anonymous": "AB2C6D7E24",
"energy": -292.82354661,
"energy_per_atom": -7.32058866525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.46354661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.0416913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.155000Z",
"spacegroup": 38
},
{
"id": "mp-1398571",
"created_at": "2022-09-04T14:39:24.632809Z",
"structure_string": "La2 Ti1 Zn1 O6\n1.0\n4.818854 -2.835664 0.000000\n4.818854 2.835664 0.000000\n3.150202 0.000000 4.619370\nLa Ti Zn O\n2 1 1 6\ndirect\n0.750140 0.750140 0.750140 La\n0.249860 0.249860 0.249860 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.763073 0.321149 0.160698 O\n0.160698 0.763073 0.321149 O\n0.321149 0.160698 0.763073 O\n0.236927 0.678851 0.839302 O\n0.678851 0.839302 0.236927 O\n0.839302 0.236927 0.678851 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ti",
"Zn",
"O"
],
"chemical_system": "La-O-Ti-Zn",
"density": 6.406798859344368,
"density_atomic": 0.07921158741605198,
"volume": 126.24415601565802,
"volume_molar": 7.602600776536934,
"formula_full": "La2 Ti1 Zn1 O6",
"formula_reduced": "La2TiZnO6",
"formula_anonymous": "ABC2D6",
"energy": -82.53161711000001,
"energy_per_atom": -8.253161711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.40961711,
"band_gap": 3.0304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.154000Z",
"spacegroup": 148
}
]
}