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{
"id": "mp-19352",
"created_at": "2022-09-04T14:47:11.718402Z",
"structure_string": "K1 Al1 Mo2 O8\n1.0\n2.818948 -4.882561 0.000000\n2.818948 4.882561 0.000000\n0.000000 0.000000 7.318334\nK Al Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.229702 Mo\n0.666667 0.333333 0.770298 Mo\n0.314148 0.157074 0.845678 O\n0.842926 0.157074 0.845678 O\n0.842926 0.685852 0.845678 O\n0.157074 0.842926 0.154322 O\n0.333333 0.666667 0.468938 O\n0.666667 0.333333 0.531062 O\n0.157074 0.314148 0.154322 O\n0.685852 0.842926 0.154322 O\n",
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{
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"spacegroup": 166
},
{
"id": "mp-1020633",
"created_at": "2022-09-04T14:47:12.191930Z",
"structure_string": "Rb4 Mg4 B4 O12\n1.0\n7.022252 0.000000 0.000000\n0.000000 7.022252 0.000000\n0.000000 0.000000 7.022252\nRb Mg B O\n4 4 4 12\ndirect\n0.608594 0.391406 0.891406 Rb\n0.108594 0.108594 0.108594 Rb\n0.891406 0.608594 0.391406 Rb\n0.391406 0.891406 0.608594 Rb\n0.109634 0.609634 0.890366 Mg\n0.609634 0.890366 0.109634 Mg\n0.890366 0.109634 0.609634 Mg\n0.390366 0.390366 0.390366 Mg\n0.147128 0.352872 0.647128 B\n0.352872 0.647128 0.147128 B\n0.852872 0.852872 0.852872 B\n0.647128 0.147128 0.352872 B\n0.001152 0.346629 0.779629 O\n0.220371 0.501152 0.153371 O\n0.846629 0.720371 0.998848 O\n0.501152 0.153371 0.220371 O\n0.720371 0.998848 0.846629 O\n0.346629 0.779629 0.001152 O\n0.998848 0.846629 0.720371 O\n0.779629 0.001152 0.346629 O\n0.153371 0.220371 0.501152 O\n0.498848 0.653371 0.279629 O\n0.279629 0.498848 0.653371 O\n0.653371 0.279629 0.498848 O\n",
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"formula_full": "Rb4 Mg4 B4 O12",
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{
"id": "mp-759204",
"created_at": "2022-09-04T14:47:11.062033Z",
"structure_string": "Fe6 C6 O21\n1.0\n4.279844 7.378624 0.000000\n-4.279844 7.378624 0.000000\n0.000000 0.099039 8.383166\nFe C O\n6 6 21\ndirect\n0.668208 0.666252 0.821952 Fe\n0.333748 0.331792 0.178048 Fe\n0.666274 0.666451 0.255980 Fe\n0.333549 0.333726 0.744020 Fe\n0.999556 0.002265 0.284935 Fe\n0.997735 0.000444 0.715065 Fe\n0.001755 0.339144 0.273863 C\n0.660856 0.998245 0.726137 C\n0.663535 0.000067 0.268014 C\n0.999933 0.336465 0.731986 C\n0.332915 0.664347 0.265736 C\n0.335653 0.667085 0.734264 C\n0.999697 0.000303 0.500000 O\n0.932109 0.240635 0.787248 O\n0.759365 0.067891 0.212752 O\n0.837360 0.424961 0.328873 O\n0.575039 0.162640 0.671127 O\n0.905297 0.510491 0.732119 O\n0.489509 0.094703 0.267881 O\n0.669462 0.669737 0.038315 O\n0.330263 0.330538 0.961685 O\n0.163874 0.259281 0.676211 O\n0.740719 0.836126 0.323789 O\n0.509956 0.586289 0.736036 O\n0.413711 0.490044 0.263964 O\n0.821807 0.932220 0.783451 O\n0.067780 0.178193 0.216549 O\n0.583249 0.901323 0.723908 O\n0.098677 0.416751 0.276092 O\n0.419062 0.743254 0.318041 O\n0.256746 0.580938 0.681959 O\n0.241075 0.831006 0.784384 O\n0.168994 0.758925 0.215616 O\n",
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"chemical_system": "C-Fe-O",
"density": 2.3305992445990564,
"density_atomic": 0.06232647408744275,
"volume": 529.4700283173678,
"volume_molar": 9.662251632510227,
"formula_full": "Fe6 C6 O21",
"formula_reduced": "Fe2C2O7",
"formula_anonymous": "A2B2C7",
"energy": -265.3543931,
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"spacegroup": 5
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{
"id": "mp-771918",
"created_at": "2022-09-04T14:47:11.068316Z",
"structure_string": "Li16 Mn8 P8 O32 F8\n1.0\n5.140871 0.000000 0.000000\n0.000000 13.176346 0.000000\n0.000000 6.501417 11.470636\nLi Mn P O F\n16 8 8 32 8\ndirect\n0.733325 0.172574 0.648708 Li\n0.730838 0.401416 0.420978 Li\n0.230838 0.098584 0.579022 Li\n0.718747 0.678000 0.149342 Li\n0.233325 0.327426 0.351292 Li\n0.274170 0.825831 0.081889 Li\n0.774170 0.674169 0.918111 Li\n0.781253 0.178000 0.149342 Li\n0.218747 0.822000 0.850658 Li\n0.225830 0.325831 0.081889 Li\n0.725830 0.174169 0.918111 Li\n0.766675 0.672574 0.648708 Li\n0.281253 0.322000 0.850658 Li\n0.769162 0.901416 0.420978 Li\n0.269162 0.598584 0.579022 Li\n0.266675 0.827426 0.351292 Li\n0.274245 0.329613 0.578910 Mn\n0.774245 0.170387 0.421090 Mn\n0.229369 0.593609 0.077268 Mn\n0.729369 0.906391 0.922732 Mn\n0.270631 0.093609 0.077268 Mn\n0.770631 0.406391 0.922732 Mn\n0.225755 0.829613 0.578910 Mn\n0.725755 0.670387 0.421090 Mn\n0.217859 0.081157 0.833219 P\n0.214880 0.583551 0.332753 P\n0.285120 0.083551 0.332753 P\n0.717859 0.418843 0.166781 P\n0.282141 0.581157 0.833219 P\n0.714880 0.916449 0.667247 P\n0.785120 0.416449 0.667247 P\n0.782141 0.918843 0.166781 P\n0.912450 0.077988 0.842418 O\n0.675745 0.353501 0.603106 O\n0.303335 0.144609 0.703879 O\n0.909451 0.585895 0.336630 O\n0.313159 0.455605 0.393078 O\n0.813159 0.044395 0.606922 O\n0.312836 0.646935 0.204653 O\n0.667197 0.853568 0.105723 O\n0.803335 0.355391 0.296121 O\n0.175745 0.146499 0.396894 O\n0.590549 0.085895 0.336630 O\n0.823173 0.546075 0.106804 O\n0.412450 0.422012 0.157582 O\n0.323173 0.953925 0.893196 O\n0.187164 0.146935 0.204653 O\n0.832803 0.353568 0.105723 O\n0.167197 0.646432 0.894277 O\n0.812836 0.853065 0.795347 O\n0.676827 0.046075 0.106804 O\n0.587550 0.577988 0.842418 O\n0.176827 0.453925 0.893196 O\n0.409451 0.914105 0.663370 O\n0.824255 0.853501 0.603106 O\n0.196665 0.644609 0.703879 O\n0.332803 0.146432 0.894277 O\n0.687164 0.353065 0.795347 O\n0.186841 0.955605 0.393078 O\n0.686841 0.544395 0.606922 O\n0.090549 0.414105 0.663370 O\n0.696665 0.855391 0.296121 O\n0.324255 0.646499 0.396894 O\n0.087550 0.922012 0.157582 O\n0.989178 0.263095 0.509437 F\n0.489178 0.236905 0.490563 F\n0.013688 0.767032 0.012111 F\n0.513688 0.732968 0.987889 F\n0.486312 0.267032 0.012111 F\n0.986312 0.232968 0.987889 F\n0.510822 0.763095 0.509437 F\n0.010822 0.736905 0.490563 F\n",
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"formula_full": "Li16 Mn8 P8 O32 F8",
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{
"id": "mp-1217987",
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"structure_string": "Ta3 Co2 Mo1\n1.0\n0.000000 4.262095 4.324824\n2.465007 0.000000 4.324824\n2.465007 4.262095 0.000000\nTa Co Mo\n3 2 1\ndirect\n0.841694 0.158306 0.841694 Ta\n0.660381 0.660670 0.339330 Ta\n0.339330 0.339619 0.660381 Ta\n0.750185 0.749815 0.750185 Co\n0.250185 0.249815 0.250185 Co\n0.158225 0.841775 0.158225 Mo\n",
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"formula_full": "Ta3 Co2 Mo1",
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{
"id": "mp-1187451",
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"structure_string": "Th1 Tc3\n1.0\n-2.245736 2.245736 3.545840\n2.245736 -2.245736 3.545840\n2.245736 2.245736 -3.545840\nTh Tc\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.749998 0.250000 0.499998 Tc\n0.250000 0.749998 0.499998 Tc\n0.500000 0.500000 0.000000 Tc\n",
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"formula_full": "Th1 Tc3",
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{
"id": "mp-984776",
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"structure_string": "Be1 In3\n1.0\n-2.206860 2.206860 4.720502\n2.206860 -2.206860 4.720502\n2.206860 2.206860 -4.720502\nBe In\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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{
"id": "mp-768341",
"created_at": "2022-09-04T14:47:11.083365Z",
"structure_string": "Ba8 Y4 Br28\n1.0\n8.209141 0.000000 0.000000\n0.000000 13.669248 0.000000\n0.000000 0.000000 15.297068\nBa Y Br\n8 4 28\ndirect\n0.250000 0.240524 0.470961 Ba\n0.250000 0.253291 0.770077 Ba\n0.750000 0.246709 0.270077 Ba\n0.750000 0.259476 0.970961 Ba\n0.250000 0.740524 0.029039 Ba\n0.250000 0.753291 0.729923 Ba\n0.750000 0.746709 0.229923 Ba\n0.750000 0.759476 0.529039 Ba\n0.250000 0.938625 0.286963 Y\n0.750000 0.561375 0.786963 Y\n0.250000 0.438625 0.213037 Y\n0.750000 0.061375 0.713037 Y\n0.750000 0.101852 0.116573 Br\n0.029441 0.087663 0.347756 Br\n0.470559 0.087663 0.347756 Br\n0.966347 0.105419 0.853302 Br\n0.533653 0.105419 0.853302 Br\n0.968514 0.182688 0.622988 Br\n0.531486 0.182688 0.622988 Br\n0.031486 0.317312 0.122988 Br\n0.468514 0.317312 0.122988 Br\n0.033653 0.394581 0.353302 Br\n0.466347 0.394581 0.353302 Br\n0.529441 0.412337 0.847756 Br\n0.970559 0.412337 0.847756 Br\n0.250000 0.398148 0.616573 Br\n0.750000 0.601852 0.383427 Br\n0.029441 0.587663 0.152244 Br\n0.470559 0.587663 0.152244 Br\n0.966347 0.605419 0.646698 Br\n0.533653 0.605419 0.646698 Br\n0.968514 0.682688 0.877012 Br\n0.531486 0.682688 0.877012 Br\n0.468514 0.817312 0.377012 Br\n0.031486 0.817312 0.377012 Br\n0.466347 0.894581 0.146698 Br\n0.033653 0.894581 0.146698 Br\n0.529441 0.912337 0.652244 Br\n0.970559 0.912337 0.652244 Br\n0.250000 0.898148 0.883427 Br\n",
"nsites": 40,
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"formula_full": "Ba8 Y4 Br28",
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{
"id": "mp-1304764",
"created_at": "2022-09-04T14:47:11.088116Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.104396 4.707769 0.000645\n-0.001262 0.001250 9.031327\n4.707788 0.104388 -0.000643\nMn O F\n6 8 4\ndirect\n0.000019 0.334930 0.999985 Mn\n0.499995 0.832494 0.499998 Mn\n0.000104 0.651224 0.999911 Mn\n0.500043 0.516850 0.499966 Mn\n0.999925 0.015233 0.000072 Mn\n0.499935 0.151448 0.500067 Mn\n0.803200 0.170201 0.196804 O\n0.800592 0.497404 0.199410 O\n0.314085 0.998691 0.314045 O\n0.316192 0.665620 0.316255 O\n0.685947 0.998689 0.685907 O\n0.683741 0.665622 0.683808 O\n0.196906 0.170224 0.803098 O\n0.199358 0.497404 0.800639 O\n0.820319 0.832292 0.179675 F\n0.319986 0.334589 0.320021 F\n0.679985 0.334592 0.680019 F\n0.179668 0.832493 0.820322 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.429032073249335,
"density_atomic": 0.08997099193463653,
"volume": 200.0644831511573,
"volume_molar": 6.693424881182876,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.09136634,
"energy_per_atom": -7.782853685555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.73936634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.002005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.472000Z",
"spacegroup": 65
},
{
"id": "mp-764889",
"created_at": "2022-09-04T14:47:11.089940Z",
"structure_string": "Li9 Fe5 O12\n1.0\n2.596863 -4.623723 -0.044496\n-2.596482 -4.623517 0.046217\n0.293127 0.001761 -10.133809\nLi Fe O\n9 5 12\ndirect\n0.206685 0.794192 0.731152 Li\n0.271748 0.727829 0.195851 Li\n0.187687 0.333864 0.243578 Li\n0.665520 0.813316 0.243493 Li\n0.001068 0.999776 0.999540 Li\n0.333609 0.187985 0.756459 Li\n0.813608 0.665517 0.756493 Li\n0.727234 0.272137 0.803927 Li\n0.793989 0.206418 0.269099 Li\n0.835191 0.834704 0.500057 Fe\n0.499774 0.500138 0.499974 Fe\n0.165123 0.165612 0.499971 Fe\n0.334445 0.333660 0.000094 Fe\n0.666321 0.665574 0.000028 Fe\n0.169093 0.829943 0.392089 O\n0.655892 0.991768 0.881282 O\n0.009207 0.342589 0.881320 O\n0.488669 0.842862 0.608604 O\n0.156497 0.513038 0.608885 O\n0.380185 0.618672 0.884096 O\n0.618770 0.380401 0.116172 O\n0.842580 0.488904 0.391492 O\n0.512633 0.156602 0.391240 O\n0.991828 0.655693 0.118648 O\n0.342983 0.009238 0.118584 O\n0.829635 0.169589 0.607873 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.643787431590125,
"density_atomic": 0.10690322888322931,
"volume": 243.2106146054753,
"volume_molar": 5.63326367492417,
"formula_full": "Li9 Fe5 O12",
"formula_reduced": "Li9Fe5O12",
"formula_anonymous": "A5B9C12",
"energy": -168.63811594,
"energy_per_atom": -6.486081382307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.11411594,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:53.431000Z",
"spacegroup": 12
},
{
"id": "mp-1297680",
"created_at": "2022-09-04T14:47:11.114430Z",
"structure_string": "Ba4 Y2 Ni6 O14\n1.0\n-3.888599 -3.996173 -0.000211\n-3.886814 -0.001321 11.572002\n-3.888818 3.996363 -0.001167\nBa Y Ni O\n4 2 6 14\ndirect\n0.592787 0.814820 0.092625 Ba\n0.092701 0.814941 0.592560 Ba\n0.907230 0.185115 0.407411 Ba\n0.407168 0.185241 0.907318 Ba\n0.750063 0.499879 0.250033 Y\n0.250051 0.499976 0.750057 Y\n0.999943 0.000175 0.999867 Ni\n0.670592 0.658779 0.670555 Ni\n0.829305 0.341669 0.829338 Ni\n0.500018 0.999969 0.500092 Ni\n0.170245 0.659181 0.170172 Ni\n0.329932 0.340267 0.329966 Ni\n0.770529 0.000279 0.230514 O\n0.229907 0.000044 0.769968 O\n0.439380 0.622038 0.439307 O\n0.938184 0.621920 0.938160 O\n0.061566 0.377543 0.061553 O\n0.561638 0.377456 0.561685 O\n0.937533 0.623600 0.438699 O\n0.438848 0.623607 0.937473 O\n0.562089 0.376558 0.061529 O\n0.061464 0.376556 0.562241 O\n0.581336 0.837721 0.581208 O\n0.080978 0.836347 0.080912 O\n0.418569 0.162209 0.418682 O\n0.917947 0.164109 0.918078 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Y",
"density": 6.016719066027767,
"density_atomic": 0.07228513883017859,
"volume": 359.6866578769738,
"volume_molar": 8.33109108934269,
"formula_full": "Ba4 Y2 Ni6 O14",
"formula_reduced": "Ba2YNi3O7",
"formula_anonymous": "AB2C3D7",
"energy": -180.92580877,
"energy_per_atom": -6.958684952692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.06180877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.068633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.210000Z",
"spacegroup": 69
}
]
}