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{
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"results": [
{
"id": "mp-1522757",
"created_at": "2022-09-04T14:45:31.495344Z",
"structure_string": "Ba1 Tb1 Eu1 Sn1 O6\n1.0\n-0.000000 -4.274538 -4.274538\n4.274538 0.000000 -4.274538\n4.274538 -4.274538 0.000000\nBa Tb Eu Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Sn\n0.759388 0.240612 0.240612 O\n0.240612 0.759388 0.759388 O\n0.759388 0.240612 0.759388 O\n0.240612 0.759388 0.240612 O\n0.759388 0.759388 0.240612 O\n0.240612 0.240612 0.759388 O\n",
"nsites": 10,
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"density": 7.047165621269067,
"density_atomic": 0.06401805239747949,
"volume": 156.20593919214136,
"volume_molar": 9.406941533630759,
"formula_full": "Ba1 Tb1 Eu1 Sn1 O6",
"formula_reduced": "BaTbEuSnO6",
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"updated_at": "2021-11-28T01:37:06.207000Z",
"spacegroup": 216
},
{
"id": "mp-1235054",
"created_at": "2022-09-04T14:41:10.796642Z",
"structure_string": "Li1 Si6 O12\n1.0\n5.013056 0.000000 1.764724\n2.036454 6.989775 2.217704\n0.130738 0.000043 7.631277\nLi Si O\n1 6 12\ndirect\n0.494391 0.250000 0.750000 Li\n0.377198 0.331481 0.331456 Si\n0.040134 0.168519 0.168544 Si\n0.620536 0.672051 0.665087 Si\n0.957673 0.827949 0.834913 Si\n0.994259 0.250000 0.750000 Si\n0.002826 0.750000 0.250000 Si\n0.714195 0.431831 0.724381 O\n0.870407 0.068169 0.775619 O\n0.266474 0.562864 0.274937 O\n0.104275 0.937136 0.225063 O\n0.279966 0.262924 0.570058 O\n0.112948 0.237076 0.929942 O\n0.280618 0.738853 0.721177 O\n0.740647 0.761147 0.778823 O\n0.717024 0.272297 0.268824 O\n0.258146 0.227703 0.231176 O\n0.908800 0.761461 0.064222 O\n0.734483 0.738539 0.435778 O\n",
"nsites": 19,
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"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.295663463627398,
"density_atomic": 0.07148554889749668,
"volume": 265.787985026794,
"volume_molar": 8.42427714814803,
"formula_full": "Li1 Si6 O12",
"formula_reduced": "Li(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -151.26951653,
"energy_per_atom": -7.961553501578948,
"energy_above_hull": null,
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"total_magnetization": 2.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.142000Z",
"spacegroup": 5
},
{
"id": "mp-778056",
"created_at": "2022-09-04T14:42:51.076211Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.777485 -9.241280 0.000000\n4.463645 4.463760 0.000000\n0.000000 0.000000 2.986670\nMn O F\n6 10 2\ndirect\n0.022909 0.011450 0.000000 Mn\n0.341996 0.170951 0.500000 Mn\n0.991390 0.495692 0.500000 Mn\n0.666712 0.333405 0.000000 Mn\n0.310448 0.655166 0.000000 Mn\n0.666664 0.833377 0.500000 Mn\n0.141960 0.071025 0.500000 O\n0.996920 0.301552 0.000000 O\n0.336417 0.365056 0.000000 O\n0.996965 0.695370 0.000000 O\n0.666633 0.028870 0.000000 O\n0.539527 0.269706 0.500000 O\n0.191391 0.595653 0.500000 O\n0.793870 0.396986 0.500000 O\n0.666621 0.637841 0.000000 O\n0.336342 0.971248 0.000000 O\n0.449269 0.724562 0.500000 F\n0.883967 0.942089 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.687908551581285,
"density_atomic": 0.09631236547779869,
"volume": 186.89188984927637,
"volume_molar": 6.252718153193097,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.3084431,
"energy_per_atom": -7.961580172222223,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.693000Z",
"spacegroup": 65
},
{
"id": "mp-1292671",
"created_at": "2022-09-04T14:39:41.193261Z",
"structure_string": "Li6 Ti2 Mn8 O16\n1.0\n-3.531340 -4.327806 -2.540427\n-5.189702 4.929254 -7.823255\n5.304376 1.665141 -2.669849\nLi Ti Mn O\n6 2 8 16\ndirect\n0.999800 0.499179 0.999958 Li\n0.000046 0.001067 0.500192 Li\n0.999993 0.249990 0.749821 Li\n0.999980 0.749980 0.250109 Li\n0.521502 0.485101 0.506826 Li\n0.478360 0.014924 0.992905 Li\n0.500085 0.250030 0.750075 Ti\n0.499940 0.750005 0.249999 Ti\n0.500024 0.750013 0.750074 Mn\n0.500010 0.249967 0.249926 Mn\n0.006926 0.001414 0.000111 Mn\n0.992902 0.498673 0.499816 Mn\n0.000269 0.249964 0.250107 Mn\n0.000248 0.749886 0.750220 Mn\n0.501302 0.998062 0.506612 Mn\n0.498872 0.501826 0.993423 Mn\n0.243105 0.642653 0.101520 O\n0.274765 0.132936 0.636361 O\n0.725350 0.366963 0.863596 O\n0.756823 0.857341 0.398557 O\n0.781819 0.864186 0.863544 O\n0.735932 0.369873 0.362756 O\n0.264065 0.130046 0.137118 O\n0.218104 0.635859 0.636676 O\n0.268047 0.863739 0.360478 O\n0.268984 0.358934 0.878038 O\n0.714718 0.626532 0.588280 O\n0.734856 0.128302 0.094257 O\n0.265177 0.371754 0.405652 O\n0.285196 0.873502 0.911801 O\n0.731063 0.140983 0.621742 O\n0.731737 0.636313 0.139449 O\n",
"nsites": 32,
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"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.21130965595315,
"density_atomic": 0.09744024243303537,
"volume": 328.40640787600273,
"volume_molar": 6.18034254598519,
"formula_full": "Li6 Ti2 Mn8 O16",
"formula_reduced": "Li3TiMn4O8",
"formula_anonymous": "AB3C4D8",
"energy": -254.77091135,
"energy_per_atom": -7.9615909796875,
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"energy_uncorrected": -230.43491135,
"band_gap": 0.1368,
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"is_magnetic": true,
"total_magnetization": 28.0028099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.689000Z",
"spacegroup": 2
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
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"elements": [
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],
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"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
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"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-1218501",
"created_at": "2022-09-04T14:42:07.765662Z",
"structure_string": "Sr4 La1 Mn5 O13\n1.0\n3.893920 0.000000 0.000000\n0.000000 8.795782 0.000000\n0.000000 0.093579 8.842713\nSr La Mn O\n4 1 5 13\ndirect\n0.500000 0.887698 0.284592 Sr\n0.500000 0.116793 0.717246 Sr\n0.500000 0.280335 0.117503 Sr\n0.500000 0.496172 0.497154 Sr\n0.500000 0.722039 0.883038 La\n0.000000 0.002628 0.000941 Mn\n0.000000 0.803300 0.592016 Mn\n0.000000 0.196309 0.405514 Mn\n0.000000 0.595907 0.193705 Mn\n0.000000 0.403121 0.806813 Mn\n0.000000 0.776277 0.060104 O\n0.000000 0.217823 0.927728 O\n0.000000 0.071157 0.225462 O\n0.000000 0.919610 0.778166 O\n0.500000 0.584816 0.152649 O\n0.500000 0.428262 0.839954 O\n0.500000 0.828393 0.585396 O\n0.500000 0.167287 0.423037 O\n0.000000 0.607982 0.725591 O\n0.000000 0.399493 0.286802 O\n0.000000 0.707918 0.397184 O\n0.000000 0.294480 0.602049 O\n0.500000 0.992199 0.997358 O\n",
"nsites": 23,
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"elements": [
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"O"
],
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"density": 5.32964995048472,
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"volume": 302.8635520215211,
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"formula_full": "Sr4 La1 Mn5 O13",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
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"updated_at": "2021-11-28T01:35:31.257000Z",
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},
{
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