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{
"id": "mp-1209985",
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{
"id": "mp-1019735",
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"structure_string": "Ba4 Na4 Eu4 Si12 O36\n1.0\n5.739803 0.000000 0.000000\n0.000000 11.674805 0.000000\n0.000000 0.000000 12.710419\nBa Na Eu Si O\n4 4 4 12 36\ndirect\n0.102983 0.617298 0.418900 Ba\n0.397017 0.382702 0.918900 Ba\n0.602983 0.882702 0.581100 Ba\n0.897017 0.117298 0.081100 Ba\n0.069953 0.285401 0.393956 Na\n0.430047 0.714599 0.893956 Na\n0.569953 0.214599 0.606044 Na\n0.930047 0.785401 0.106044 Na\n0.111731 0.969634 0.362261 Eu\n0.388269 0.030366 0.862261 Eu\n0.611731 0.530366 0.637739 Eu\n0.888269 0.469634 0.137739 Eu\n0.599062 0.803816 0.312979 Si\n0.900938 0.196184 0.812979 Si\n0.099062 0.696184 0.687021 Si\n0.400938 0.303816 0.187021 Si\n0.596618 0.152531 0.357287 Si\n0.903382 0.847469 0.857287 Si\n0.096618 0.347469 0.642713 Si\n0.403382 0.652531 0.142713 Si\n0.104273 0.087772 0.623742 Si\n0.395727 0.912228 0.123742 Si\n0.604273 0.412228 0.376258 Si\n0.895727 0.587772 0.876258 Si\n0.371825 0.814014 0.388690 O\n0.128175 0.185986 0.888690 O\n0.871825 0.685986 0.611310 O\n0.628175 0.314014 0.111310 O\n0.841599 0.814191 0.376549 O\n0.658401 0.185809 0.876548 O\n0.341599 0.685809 0.623452 O\n0.158401 0.314191 0.123451 O\n0.860186 0.123733 0.318284 O\n0.639814 0.876267 0.818284 O\n0.360186 0.376267 0.681716 O\n0.139814 0.623733 0.181716 O\n0.610940 0.277716 0.425695 O\n0.889060 0.722284 0.925695 O\n0.110940 0.222284 0.574305 O\n0.389060 0.777716 0.074305 O\n0.354488 0.059594 0.677541 O\n0.145512 0.940406 0.177541 O\n0.854488 0.440406 0.322459 O\n0.645512 0.559594 0.822459 O\n0.900448 0.096614 0.717778 O\n0.599552 0.903386 0.217778 O\n0.400448 0.403386 0.282222 O\n0.099552 0.596614 0.782222 O\n0.418120 0.181179 0.255482 O\n0.081880 0.818821 0.755482 O\n0.918120 0.318821 0.744518 O\n0.581880 0.681179 0.244518 O\n0.464146 0.060081 0.430063 O\n0.035854 0.939919 0.930063 O\n0.964146 0.439919 0.569937 O\n0.535854 0.560081 0.069937 O\n0.011896 0.997441 0.537418 O\n0.488104 0.002559 0.037418 O\n0.511896 0.502559 0.462582 O\n0.988104 0.497441 0.962582 O\n",
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"formula_full": "Ba4 Na4 Eu4 Si12 O36",
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{
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"created_at": "2022-09-04T14:42:10.751977Z",
"structure_string": "K6 H2 Pd2 S4 Cl4 O12\n1.0\n5.311818 -7.658107 0.000000\n5.311818 7.658107 0.000000\n0.000000 0.000000 7.144028\nK H Pd S Cl O\n6 2 2 4 4 12\ndirect\n0.418500 0.863617 0.095273 K\n0.863617 0.418500 0.095273 K\n0.581500 0.136383 0.595273 K\n0.136383 0.581500 0.595273 K\n0.878882 0.878882 0.273176 K\n0.121118 0.121118 0.773176 K\n0.511247 0.511247 0.521772 H\n0.488753 0.488753 0.021772 H\n0.751983 0.751983 0.749972 Pd\n0.248017 0.248017 0.249972 Pd\n0.539035 0.757242 0.591946 S\n0.757242 0.539035 0.591946 S\n0.460965 0.242758 0.091946 S\n0.242758 0.460965 0.091946 S\n0.768962 0.991016 0.899175 Cl\n0.991016 0.768962 0.899175 Cl\n0.231038 0.008984 0.399175 Cl\n0.008984 0.231038 0.399175 Cl\n0.437268 0.816701 0.702509 O\n0.816701 0.437268 0.702509 O\n0.562732 0.183299 0.202509 O\n0.183299 0.562732 0.202509 O\n0.597400 0.854220 0.422749 O\n0.854220 0.597400 0.422749 O\n0.402600 0.145780 0.922749 O\n0.145780 0.402600 0.922749 O\n0.437664 0.594673 0.528038 O\n0.594673 0.437664 0.528038 O\n0.562336 0.405327 0.028038 O\n0.405327 0.562336 0.028038 O\n",
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"formula_full": "K6 H2 Pd2 S4 Cl4 O12",
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{
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"created_at": "2022-09-04T14:42:10.754618Z",
"structure_string": "Rb3 Zr1\n1.0\n0.000000 4.916580 4.916580\n4.916580 0.000000 4.916580\n4.916580 4.916580 0.000000\nRb Zr\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Zr\n",
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{
"id": "mp-756561",
"created_at": "2022-09-04T14:42:10.755927Z",
"structure_string": "K2 Li8 Fe2 O10\n1.0\n5.681467 0.000000 0.000000\n-2.783246 -5.136014 0.000000\n-1.555882 0.699590 -7.865166\nK Li Fe O\n2 8 2 10\ndirect\n0.387126 0.232949 0.579772 K\n0.612874 0.767051 0.420228 K\n0.384216 0.593179 0.898149 Li\n0.340754 0.004086 0.878499 Li\n0.906486 0.596380 0.882264 Li\n0.116731 0.682728 0.602072 Li\n0.883269 0.317272 0.397928 Li\n0.093514 0.403620 0.117736 Li\n0.659246 0.995914 0.121501 Li\n0.615784 0.406821 0.101851 Li\n0.858218 0.057947 0.817650 Fe\n0.141782 0.942053 0.182350 Fe\n0.217350 0.228035 0.973972 O\n0.739688 0.241840 0.945591 O\n0.487745 0.832922 0.720936 O\n0.970559 0.852416 0.715996 O\n0.952976 0.314951 0.658976 O\n0.047024 0.685049 0.341024 O\n0.029441 0.147584 0.284004 O\n0.512255 0.167078 0.279064 O\n0.260312 0.758160 0.054409 O\n0.782650 0.771965 0.026028 O\n",
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{
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"structure_string": "Ti8 Co3 Ni1 Sn4\n1.0\n14.894913 -2.268218 0.000000\n14.894913 2.268218 0.000000\n14.549505 0.000000 3.913456\nTi Co Ni Sn\n8 3 1 4\ndirect\n0.562471 0.562471 0.562471 Ti\n0.812509 0.812509 0.812509 Ti\n0.062588 0.062588 0.062588 Ti\n0.312423 0.312423 0.312423 Ti\n0.187491 0.187491 0.187491 Ti\n0.437529 0.437529 0.437529 Ti\n0.687577 0.687577 0.687577 Ti\n0.937412 0.937412 0.937412 Ti\n0.250043 0.250043 0.250043 Co\n0.500000 0.500000 0.500000 Co\n0.749957 0.749957 0.749957 Co\n0.000000 0.000000 0.000000 Ni\n0.874985 0.874985 0.874985 Sn\n0.125015 0.125015 0.125015 Sn\n0.374888 0.374888 0.374888 Sn\n0.625112 0.625112 0.625112 Sn\n",
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{
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"structure_string": "Li2 Cu2 P4 O12\n1.0\n5.440882 5.276095 0.000000\n-5.440882 5.276095 0.000000\n0.000000 1.836959 4.418506\nLi Cu P O\n2 2 4 12\ndirect\n0.771715 0.228285 0.250000 Li\n0.228285 0.771715 0.750000 Li\n0.901098 0.098902 0.750000 Cu\n0.098902 0.901098 0.250000 Cu\n0.799205 0.629347 0.762966 P\n0.200795 0.370653 0.237034 P\n0.629347 0.799205 0.262966 P\n0.370653 0.200795 0.737034 P\n0.355835 0.292113 0.008681 O\n0.567305 0.186945 0.598915 O\n0.813055 0.432695 0.901085 O\n0.975058 0.763348 0.650217 O\n0.236652 0.024942 0.849783 O\n0.024942 0.236652 0.349783 O\n0.186945 0.567305 0.098915 O\n0.707887 0.644165 0.491319 O\n0.763348 0.975058 0.150217 O\n0.292113 0.355835 0.508681 O\n0.644165 0.707887 0.991319 O\n0.432695 0.813055 0.401085 O\n",
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{
"id": "mp-850399",
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"structure_string": "Li4 V4 P4 H4 O20\n1.0\n-3.940714 4.793988 -0.247077\n-3.006154 -0.042566 5.853479\n6.475624 8.733065 0.526103\nLi V P H O\n4 4 4 4 20\ndirect\n0.000148 0.499577 0.000188 Li\n0.999862 0.500420 0.499806 Li\n0.999640 0.000517 0.000546 Li\n0.000370 0.999493 0.499456 Li\n0.383045 0.727756 0.620806 V\n0.616931 0.272230 0.879194 V\n0.384081 0.727162 0.120194 V\n0.615938 0.272844 0.379808 V\n0.551457 0.769530 0.326835 P\n0.551518 0.769781 0.826963 P\n0.448553 0.230478 0.173171 P\n0.448479 0.230202 0.673030 P\n0.946553 0.833795 0.167047 H\n0.945317 0.834236 0.667006 H\n0.053465 0.166204 0.332956 H\n0.054649 0.165784 0.832996 H\n0.679131 0.640378 0.175412 O\n0.678463 0.641221 0.675427 O\n0.320882 0.359633 0.324594 O\n0.321522 0.358774 0.824564 O\n0.650493 0.955960 0.371799 O\n0.650779 0.956014 0.871913 O\n0.349523 0.044045 0.128207 O\n0.349218 0.043967 0.628083 O\n0.084565 0.756696 0.088019 O\n0.083875 0.756991 0.588287 O\n0.915452 0.243309 0.411983 O\n0.916091 0.243013 0.911714 O\n0.414505 0.384960 0.083794 O\n0.413610 0.385568 0.584264 O\n0.585496 0.615043 0.416211 O\n0.586386 0.614418 0.915730 O\n0.709850 0.153023 0.167354 O\n0.710089 0.152517 0.666473 O\n0.290162 0.846985 0.332649 O\n0.289904 0.847475 0.833524 O\n",
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{
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{
"id": "mp-1228582",
"created_at": "2022-09-04T14:42:10.849814Z",
"structure_string": "Ba8 Sr4 Sm4 Co8 O30\n1.0\n-6.884619 0.000000 0.000000\n-0.004092 -11.748238 0.000000\n0.060712 5.845766 10.201998\nBa Sr Sm Co O\n8 4 4 8 30\ndirect\n0.671319 0.821735 0.175099 Ba\n0.672323 0.825659 0.652131 Ba\n0.665359 0.348588 0.174517 Ba\n0.174010 0.174196 0.825956 Ba\n0.165748 0.173292 0.343539 Ba\n0.171343 0.654431 0.827136 Ba\n0.977846 0.665454 0.334412 Ba\n0.492074 0.335861 0.665778 Ba\n0.485568 0.999486 0.000319 Sr\n0.984192 0.999734 0.999641 Sr\n0.333136 0.525088 0.051203 Sr\n0.829394 0.048117 0.523481 Sr\n0.335821 0.523641 0.475146 Sm\n0.334785 0.948835 0.475070 Sm\n0.834852 0.475513 0.522253 Sm\n0.832338 0.475603 0.951388 Sm\n0.510395 0.665091 0.333840 Co\n0.035525 0.330423 0.663779 Co\n0.163913 0.821764 0.175965 Co\n0.167439 0.823850 0.648390 Co\n0.157855 0.352763 0.173743 Co\n0.662951 0.173820 0.823026 Co\n0.655481 0.172025 0.349727 Co\n0.666043 0.650588 0.824573 Co\n0.338682 0.753249 0.257356 O\n0.341698 0.746535 0.498594 O\n0.335642 0.500276 0.258815 O\n0.835920 0.253924 0.757603 O\n0.835090 0.257189 0.494842 O\n0.838419 0.502204 0.746666 O\n0.663067 0.584518 0.416027 O\n0.668509 0.587270 0.174949 O\n0.654696 0.826593 0.414204 O\n0.170693 0.419363 0.581478 O\n0.157176 0.418015 0.832209 O\n0.171358 0.169908 0.583766 O\n0.743260 0.085654 0.905688 O\n0.747793 0.095066 0.183601 O\n0.745583 0.819899 0.903650 O\n0.245339 0.903712 0.087413 O\n0.244885 0.903482 0.818499 O\n0.246457 0.184853 0.095676 O\n0.516501 0.061606 0.670805 O\n0.530866 0.336311 0.396914 O\n0.546291 0.603120 0.933993 O\n0.515424 0.066517 0.393648 O\n0.543829 0.331868 0.938178 O\n0.537838 0.604121 0.662973 O\n0.047387 0.937053 0.332718 O\n0.037414 0.663883 0.601952 O\n0.016892 0.394223 0.066448 O\n0.048056 0.934579 0.602865 O\n0.017856 0.670860 0.062721 O\n0.031670 0.398592 0.335640 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Sm-Sr",
"density": 6.041148700576408,
"density_atomic": 0.06544189680155571,
"volume": 825.159456544302,
"volume_molar": 9.202271105101648,
"formula_full": "Ba8 Sr4 Sm4 Co8 O30",
"formula_reduced": "Ba4Sr2Sm2Co4O15",
"formula_anonymous": "A2B2C4D4E15",
"energy": -386.05232911,
"energy_per_atom": -7.149117205740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.33832911,
"band_gap": 1.3519,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.320000Z",
"spacegroup": 1
}
]
}