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{
"id": "mp-705842",
"created_at": "2022-09-04T14:48:12.477185Z",
"structure_string": "Fe9 Cu3 O16\n1.0\n4.939590 0.031224 3.440274\n-0.014735 6.119943 10.395940\n-0.027551 0.062013 10.360321\nFe Cu O\n9 3 16\ndirect\n0.008234 0.005104 0.995680 Fe\n0.245403 0.996651 0.250348 Fe\n0.004597 0.503349 0.999652 Fe\n0.120281 0.996673 0.631851 Fe\n0.241766 0.494896 0.254320 Fe\n0.625000 0.250000 0.125000 Fe\n0.129719 0.503327 0.618149 Fe\n0.625000 0.250000 0.625000 Fe\n0.625000 0.750000 0.625000 Fe\n0.623189 0.997335 0.630261 Cu\n0.625000 0.750000 0.125000 Cu\n0.626811 0.502665 0.619739 Cu\n0.384087 0.001289 0.380541 O\n0.378411 0.237377 0.376244 O\n0.852740 0.998908 0.378783 O\n0.371356 0.488121 0.395336 O\n0.366168 0.736017 0.389792 O\n0.374008 0.258731 0.857732 O\n0.875992 0.241269 0.392268 O\n0.856231 0.494577 0.383033 O\n0.397260 0.501092 0.871217 O\n0.374725 0.757647 0.857679 O\n0.871589 0.262623 0.873756 O\n0.875275 0.742353 0.392321 O\n0.865913 0.498711 0.869459 O\n0.393769 0.005423 0.866967 O\n0.883832 0.763983 0.860208 O\n0.878644 0.011879 0.854664 O\n",
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"formula_full": "Fe9 Cu3 O16",
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},
{
"id": "mp-1237975",
"created_at": "2022-09-04T14:48:12.481316Z",
"structure_string": "Li3 Ir1 F6\n1.0\n-2.634684 -4.358811 2.211845\n-3.174065 4.760473 -1.748956\n0.850469 2.848878 -6.343030\nLi Ir F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.979052 0.395797 0.771204 F\n0.020948 0.604203 0.228796 F\n0.859729 0.840124 0.727630 F\n0.140271 0.159876 0.272370 F\n0.483138 0.869192 0.852617 F\n0.516862 0.130808 0.147383 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.122937348058526,
"density_atomic": 0.07592232283463954,
"volume": 131.71356758644248,
"volume_molar": 7.931976440073301,
"formula_full": "Li3 Ir1 F6",
"formula_reduced": "Li3IrF6",
"formula_anonymous": "AB3C6",
"energy": -50.77892946,
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"total_magnetization": 2.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.424000Z",
"spacegroup": 2
},
{
"id": "mp-776476",
"created_at": "2022-09-04T14:48:12.484081Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.363036 -0.002466 -0.000698\n-0.002498 5.450160 -0.000112\n-0.001000 -0.000159 7.669738\nCd Fe O\n4 4 12\ndirect\n0.009298 0.957701 0.749971 Cd\n0.490568 0.457633 0.750016 Cd\n0.509429 0.542361 0.250002 Cd\n0.990701 0.042302 0.250013 Cd\n0.000021 0.500003 0.999993 Fe\n0.000000 0.500005 0.499997 Fe\n0.500008 0.000006 0.000010 Fe\n0.499998 0.999994 0.500010 Fe\n0.092017 0.468478 0.249960 O\n0.200230 0.207024 0.548204 O\n0.200581 0.206662 0.951772 O\n0.297339 0.704500 0.548181 O\n0.297657 0.704806 0.951828 O\n0.409187 0.968823 0.250003 O\n0.590817 0.031182 0.749999 O\n0.702324 0.295197 0.048235 O\n0.702668 0.295504 0.451836 O\n0.799398 0.793319 0.048161 O\n0.799775 0.792986 0.451773 O\n0.907983 0.531515 0.750034 O\n",
"nsites": 20,
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"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.407273253808278,
"density_atomic": 0.08921329952331791,
"volume": 224.18182162147863,
"volume_molar": 6.750272428188779,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.41602138,
"energy_per_atom": -6.170801069,
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"updated_at": "2021-11-28T01:38:40.738000Z",
"spacegroup": 62
},
{
"id": "mp-7693",
"created_at": "2022-09-04T14:48:12.487467Z",
"structure_string": "Ba1 Tm2 F8\n1.0\n5.252745 3.481175 0.000000\n-5.252745 3.481175 0.000000\n0.000000 0.666127 4.219259\nBa Tm F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.324476 0.675524 0.500000 Tm\n0.675524 0.324476 0.500000 Tm\n0.736550 0.263450 0.000000 F\n0.263450 0.736550 0.000000 F\n0.604956 0.604956 0.230012 F\n0.045354 0.329297 0.439594 F\n0.670703 0.954646 0.560406 F\n0.954646 0.670703 0.560406 F\n0.329297 0.045354 0.439594 F\n0.395044 0.395044 0.769988 F\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Ba-F-Tm",
"density": 6.7493939065165955,
"density_atomic": 0.07128765518915227,
"volume": 154.3044159723443,
"volume_molar": 8.447662844318632,
"formula_full": "Ba1 Tm2 F8",
"formula_reduced": "BaTm2F8",
"formula_anonymous": "AB2C8",
"energy": -74.91363679999999,
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"updated_at": "2021-11-28T01:38:34.401000Z",
"spacegroup": 12
},
{
"id": "mp-1214071",
"created_at": "2022-09-04T14:48:12.569571Z",
"structure_string": "Co4 Br8 O48\n1.0\n9.672078 0.000000 0.000000\n0.000000 9.672078 0.000000\n0.000000 0.000000 9.672078\nCo Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.261796 0.261796 0.261796 Br\n0.738204 0.738204 0.738204 Br\n0.238204 0.738204 0.761796 Br\n0.738204 0.761796 0.238204 Br\n0.761796 0.261796 0.238204 Br\n0.261796 0.238204 0.761796 Br\n0.761796 0.238204 0.738204 Br\n0.238204 0.761796 0.261796 Br\n0.126565 0.345712 0.187849 O\n0.873435 0.654288 0.812151 O\n0.373435 0.654288 0.687849 O\n0.873435 0.845712 0.312151 O\n0.187849 0.126565 0.345712 O\n0.626565 0.345712 0.312151 O\n0.126565 0.154288 0.687849 O\n0.812151 0.873435 0.654288 O\n0.626565 0.154288 0.812151 O\n0.687849 0.373435 0.654288 O\n0.373435 0.845712 0.187849 O\n0.312151 0.626565 0.345712 O\n0.312151 0.873435 0.845712 O\n0.687849 0.126565 0.154288 O\n0.812151 0.626565 0.154288 O\n0.187849 0.373435 0.845712 O\n0.345712 0.187849 0.126565 O\n0.654288 0.812151 0.873435 O\n0.845712 0.312151 0.873435 O\n0.154288 0.687849 0.126565 O\n0.154288 0.812151 0.626565 O\n0.845712 0.187849 0.373435 O\n0.654288 0.687849 0.373435 O\n0.345712 0.312151 0.626565 O\n0.176334 0.452407 0.467956 O\n0.823666 0.547593 0.532044 O\n0.323666 0.547593 0.967956 O\n0.823666 0.952407 0.032044 O\n0.467956 0.176334 0.452407 O\n0.676334 0.452407 0.032044 O\n0.176334 0.047593 0.967956 O\n0.532044 0.823666 0.547593 O\n0.676334 0.047593 0.532044 O\n0.967956 0.323666 0.547593 O\n0.323666 0.952407 0.467956 O\n0.032044 0.676334 0.452407 O\n0.032044 0.823666 0.952407 O\n0.967956 0.176334 0.047593 O\n0.532044 0.676334 0.047593 O\n0.467956 0.323666 0.952407 O\n0.452407 0.467956 0.176334 O\n0.547593 0.532044 0.823666 O\n0.952407 0.032044 0.823666 O\n0.047593 0.967956 0.176334 O\n0.047593 0.532044 0.676334 O\n0.952407 0.467956 0.323666 O\n0.547593 0.967956 0.323666 O\n0.452407 0.032044 0.676334 O\n",
"nsites": 60,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Co-O",
"density": 3.015160031314892,
"density_atomic": 0.06631196230340955,
"volume": 904.8141227591901,
"volume_molar": 9.081530014819604,
"formula_full": "Co4 Br8 O48",
"formula_reduced": "Co(BrO6)2",
"formula_anonymous": "AB2C12",
"energy": -267.43164262,
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"updated_at": "2021-11-28T01:38:36.144000Z",
"spacegroup": 205
},
{
"id": "mp-1204584",
"created_at": "2022-09-04T14:48:12.477666Z",
"structure_string": "Na4 Cu16 P8 Cl4 O36\n1.0\n0.000000 6.468777 0.000000\n8.006927 0.000000 -2.811346\n-7.998447 0.000000 -13.919405\nNa Cu P Cl O\n4 16 8 4 36\ndirect\n0.001106 0.983483 0.326850 Na\n0.501106 0.516517 0.173150 Na\n0.998894 0.016517 0.673150 Na\n0.498894 0.483483 0.826850 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.760120 0.440569 0.335642 Cu\n0.260120 0.059431 0.164358 Cu\n0.239880 0.559431 0.664358 Cu\n0.739880 0.940569 0.835642 Cu\n0.748655 0.773132 0.444842 Cu\n0.248655 0.726868 0.055158 Cu\n0.251345 0.226868 0.555158 Cu\n0.751345 0.273132 0.944842 Cu\n0.996765 0.458865 0.152943 Cu\n0.496765 0.041135 0.347057 Cu\n0.003235 0.541135 0.847057 Cu\n0.503235 0.958865 0.652943 Cu\n0.246561 0.346767 0.308834 P\n0.746561 0.153233 0.191166 P\n0.753439 0.653233 0.691166 P\n0.253439 0.846767 0.808834 P\n0.264889 0.865425 0.483844 P\n0.764889 0.634575 0.016156 P\n0.735111 0.134575 0.516156 P\n0.235111 0.365425 0.983844 P\n0.280107 0.797087 0.209896 Cl\n0.780107 0.702913 0.290104 Cl\n0.719893 0.202913 0.790104 Cl\n0.219893 0.297087 0.709896 Cl\n0.056041 0.387044 0.367312 O\n0.556041 0.112956 0.132688 O\n0.943959 0.612956 0.632688 O\n0.443959 0.887044 0.867312 O\n0.443028 0.419668 0.354185 O\n0.943028 0.080332 0.145815 O\n0.556972 0.580332 0.645815 O\n0.056972 0.919668 0.854185 O\n0.750147 0.547947 0.453271 O\n0.250147 0.952053 0.046729 O\n0.249853 0.452053 0.546729 O\n0.749853 0.047947 0.953271 O\n0.772230 0.343729 0.212680 O\n0.272230 0.156271 0.287320 O\n0.227770 0.656271 0.787320 O\n0.727770 0.843729 0.712680 O\n0.218275 0.399076 0.222308 O\n0.718275 0.100924 0.277692 O\n0.781725 0.600924 0.777692 O\n0.281725 0.899076 0.722308 O\n0.448632 0.748829 0.488268 O\n0.948632 0.751171 0.011732 O\n0.551368 0.251171 0.511732 O\n0.051368 0.248829 0.988268 O\n0.058129 0.777566 0.483216 O\n0.558129 0.722434 0.016784 O\n0.941871 0.222434 0.516784 O\n0.441871 0.277566 0.983216 O\n0.219789 0.499886 0.067896 O\n0.719789 0.000114 0.432104 O\n0.780211 0.500114 0.932104 O\n0.280211 0.999886 0.567896 O\n0.279896 0.954694 0.408486 O\n0.779896 0.545306 0.091514 O\n0.720104 0.045306 0.591514 O\n0.220104 0.454694 0.908486 O\n",
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"formula_full": "Na4 Cu16 P8 Cl4 O36",
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"updated_at": "2021-11-28T01:38:26.081000Z",
"spacegroup": 14
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{
"id": "mp-1235591",
"created_at": "2022-09-04T14:48:12.495310Z",
"structure_string": "Li1 Yb1 Nb1 O3\n1.0\n4.005476 0.000000 0.000000\n0.000000 4.729168 0.000000\n0.000000 0.000000 4.005476\nLi Yb Nb O\n1 1 1 3\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Yb\n0.499999 0.499999 0.499999 Nb\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
"nsites": 6,
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"formula_full": "Li1 Yb1 Nb1 O3",
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"energy": -41.32617468,
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"spacegroup": 123
},
{
"id": "mp-1093761",
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"structure_string": "Sc2 Os1 Ru1\n1.0\n-4.718211 5.506939 7.775996\n4.718211 -5.506939 7.775996\n4.718211 5.506939 -7.775996\nSc Os Ru\n2 1 1\ndirect\n0.000000 0.248369 0.248369 Sc\n0.000000 0.751631 0.751631 Sc\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
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{
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{
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}