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{
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"results": [
{
"id": "mp-35200",
"created_at": "2022-09-04T14:39:10.724348Z",
"structure_string": "Al2 O6\n1.0\n4.647428 -2.579027 0.000000\n4.647428 2.579027 0.000000\n3.216232 0.000000 4.231527\nAl O\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.778249 0.250000 0.721751 O\n0.250000 0.721751 0.778249 O\n0.721751 0.778249 0.250000 O\n0.221751 0.750000 0.278249 O\n0.278249 0.221751 0.750000 O\n0.750000 0.278249 0.221751 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.4548634744323863,
"density_atomic": 0.07886681746699697,
"volume": 101.4368305573852,
"volume_molar": 7.635835898310537,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -49.87640345,
"energy_per_atom": -6.23455043125,
"energy_above_hull": null,
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"energy_uncorrected": -45.75440345,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:31.087000Z",
"spacegroup": 167
},
{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.736780812246987,
"density_atomic": 0.06996641257009115,
"volume": 2058.130390146033,
"volume_molar": 8.607188133259115,
"formula_full": "Ba4 Sr28 Ti24 Mn8 O80",
"formula_reduced": "BaSr7Ti6Mn2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1169.73757102,
"energy_per_atom": -8.123177576527777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1101.43357102,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 43.412763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.968000Z",
"spacegroup": 1
},
{
"id": "mp-1043870",
"created_at": "2022-09-04T14:39:10.731459Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Mg-Ni-O",
"density": 5.6207081533965635,
"density_atomic": 0.09056621822218959,
"volume": 220.83289324208317,
"volume_molar": 6.649433837709387,
"formula_full": "La2 Mg2 Fe2 Ni2 O12",
"formula_reduced": "LaMgFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.82454546,
"energy_per_atom": -7.241227273,
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"energy_uncorrected": -126.98654546,
"band_gap": 0.0,
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"total_magnetization": 10.0068856,
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"updated_at": "2021-11-28T01:34:28.187000Z",
"spacegroup": 7
},
{
"id": "mp-1184317",
"created_at": "2022-09-04T14:39:10.739878Z",
"structure_string": "Gd2 Mg2 O5\n1.0\n3.899529 0.000000 0.000000\n0.000000 3.899529 0.000000\n0.000000 0.000000 7.303567\nGd Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.239884 Mg\n0.500000 0.500000 0.760116 Mg\n0.500000 0.000000 0.201164 O\n0.500000 0.000000 0.798836 O\n0.000000 0.500000 0.201164 O\n0.000000 0.500000 0.798836 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "Gd-Mg-O",
"density": 6.625190672832506,
"density_atomic": 0.08103696788062897,
"volume": 111.06042384578599,
"volume_molar": 7.431350058495375,
"formula_full": "Gd2 Mg2 O5",
"formula_reduced": "Gd2Mg2O5",
"formula_anonymous": "A2B2C5",
"energy": -84.79487935,
"energy_per_atom": -9.42165326111111,
"energy_above_hull": null,
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"energy_uncorrected": -81.35987935,
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"updated_at": "2021-11-28T01:34:32.002000Z",
"spacegroup": 123
},
{
"id": "mp-1175318",
"created_at": "2022-09-04T14:39:10.740435Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.918320 0.088081 -0.520530\n1.102158 7.465290 1.506484\n0.276815 -0.069060 9.958587\nLi Mn O\n14 10 24\ndirect\n0.333264 0.666684 0.000006 Li\n0.833395 0.666658 0.000000 Li\n0.460071 0.166354 0.253961 Li\n0.960126 0.166363 0.253951 Li\n0.206548 0.166968 0.746052 Li\n0.706591 0.166984 0.746037 Li\n0.114570 0.517039 0.240940 Li\n0.614607 0.516941 0.240965 Li\n0.052098 0.816303 0.759059 Li\n0.552057 0.816384 0.759037 Li\n0.367281 0.507138 0.757230 Li\n0.867295 0.507125 0.757221 Li\n0.299354 0.826208 0.242774 Li\n0.799402 0.826192 0.242770 Li\n0.583449 0.666732 0.499988 Mn\n0.997402 0.990126 0.003708 Mn\n0.169266 0.343220 0.996305 Mn\n0.250937 0.999270 0.502253 Mn\n0.915707 0.334022 0.497784 Mn\n0.083235 0.666696 0.499911 Mn\n0.497456 0.990017 0.003728 Mn\n0.669202 0.343319 0.996279 Mn\n0.750954 0.999049 0.502055 Mn\n0.415678 0.334228 0.497968 Mn\n0.237326 0.082553 0.104880 O\n0.737292 0.082575 0.104855 O\n0.429370 0.250759 0.895152 O\n0.929333 0.250789 0.895123 O\n0.457367 0.094111 0.619180 O\n0.957331 0.094117 0.619117 O\n0.209322 0.239197 0.380877 O\n0.709316 0.239192 0.380830 O\n0.419756 0.398901 0.108221 O\n0.919747 0.398904 0.108241 O\n0.246917 0.934438 0.891767 O\n0.746900 0.934437 0.891778 O\n0.124378 0.425115 0.614897 O\n0.624434 0.425154 0.614911 O\n0.042295 0.908209 0.385099 O\n0.542244 0.908202 0.385063 O\n0.051997 0.771014 0.117207 O\n0.552007 0.770941 0.117224 O\n0.114662 0.562310 0.882806 O\n0.614665 0.562398 0.882783 O\n0.291584 0.758208 0.620324 O\n0.791606 0.758200 0.620307 O\n0.375107 0.575129 0.379709 O\n0.875096 0.575128 0.379668 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.882229670516823,
"density_atomic": 0.10889513806240195,
"volume": 440.7910293707859,
"volume_molar": 5.530220051283681,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.21527232,
"energy_per_atom": -7.06698484,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -306.04727232,
"band_gap": 0.6867999999999999,
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"is_magnetic": true,
"total_magnetization": 8.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.885000Z",
"spacegroup": 2
},
{
"id": "mp-569373",
"created_at": "2022-09-04T14:39:10.742830Z",
"structure_string": "Li16 Zn4 Ge6\n1.0\n8.397848 -3.782528 0.000000\n8.397848 3.782528 0.000000\n6.694135 0.000000 6.326130\nLi Zn Ge\n16 4 6\ndirect\n0.060440 0.060440 0.060440 Li\n0.296833 0.593922 0.956031 Li\n0.560440 0.560440 0.560440 Li\n0.205339 0.907463 0.559246 Li\n0.593922 0.956031 0.296833 Li\n0.059246 0.407463 0.705339 Li\n0.907463 0.559246 0.205339 Li\n0.796833 0.456031 0.093922 Li\n0.956031 0.296833 0.593922 Li\n0.559246 0.205339 0.907463 Li\n0.456031 0.093922 0.796833 Li\n0.705339 0.059246 0.407463 Li\n0.093922 0.796833 0.456031 Li\n0.458225 0.458225 0.458225 Li\n0.958225 0.958225 0.958225 Li\n0.407463 0.705339 0.059246 Li\n0.674783 0.674783 0.674783 Zn\n0.335808 0.335808 0.335808 Zn\n0.835808 0.835808 0.835808 Zn\n0.174783 0.174783 0.174783 Zn\n0.179777 0.502055 0.828450 Ge\n0.679777 0.328450 0.002055 Ge\n0.828450 0.179777 0.502055 Ge\n0.328450 0.002055 0.679777 Ge\n0.002055 0.679777 0.328450 Ge\n0.502055 0.828450 0.179777 Ge\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ge"
],
"chemical_system": "Ge-Li-Zn",
"density": 3.3406274185482285,
"density_atomic": 0.06469267045117487,
"volume": 401.900243391913,
"volume_molar": 9.308845527632155,
"formula_full": "Li16 Zn4 Ge6",
"formula_reduced": "Li8Zn2Ge3",
"formula_anonymous": "A2B3C8",
"energy": -72.44201835,
"energy_per_atom": -2.786231475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.002000Z",
"spacegroup": 161
},
{
"id": "mp-1219053",
"created_at": "2022-09-04T14:39:18.873080Z",
"structure_string": "Sm1 Eu1 S2\n1.0\n4.085963 0.000000 0.000000\n0.000000 4.085963 0.000000\n0.000000 0.000000 5.767219\nSm Eu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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"Eu",
"S"
],
"chemical_system": "Eu-S-Sm",
"density": 6.319944457425492,
"density_atomic": 0.04154365364400522,
"volume": 96.28426123221358,
"volume_molar": 14.495934352825032,
"formula_full": "Sm1 Eu1 S2",
"formula_reduced": "SmEuS2",
"formula_anonymous": "ABC2",
"energy": -32.60178803,
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"energy_uncorrected": -31.59578803,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.809000Z",
"spacegroup": 123
},
{
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{
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{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
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{
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"created_at": "2022-09-04T14:39:10.896059Z",
"structure_string": "C12 N8\n1.0\n5.085362 0.000000 0.000000\n0.000000 5.085362 0.000000\n0.000000 0.000000 5.085362\nC N\n12 8\ndirect\n0.503235 0.844052 0.155948 C\n0.844052 0.844052 0.496765 C\n0.844052 0.503235 0.155948 C\n0.503235 0.155948 0.844052 C\n0.844052 0.155948 0.503235 C\n0.844052 0.496765 0.844052 C\n0.496765 0.844052 0.844052 C\n0.155948 0.844052 0.503235 C\n0.155948 0.503235 0.844052 C\n0.496765 0.155948 0.155948 C\n0.155948 0.155948 0.496765 C\n0.155948 0.496765 0.155948 C\n0.754682 0.754682 0.245318 N\n0.754682 0.245318 0.754682 N\n0.245318 0.754682 0.754682 N\n0.245318 0.245318 0.245318 N\n0.269684 0.269684 0.730316 N\n0.269684 0.730316 0.269684 N\n0.730316 0.269684 0.269684 N\n0.730316 0.730316 0.730316 N\n",
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{
"id": "mp-1299461",
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"structure_string": "Li6 Mn6 Co2 O16\n1.0\n-0.057286 -3.148758 4.907730\n1.712989 -5.766608 -0.003013\n8.754583 5.703445 -0.155137\nLi Mn Co O\n6 6 2 16\ndirect\n0.760994 0.242494 0.243346 Li\n0.239006 0.757519 0.756586 Li\n0.244858 0.246940 0.252715 Li\n0.755151 0.752984 0.747276 Li\n0.253296 0.756944 0.247701 Li\n0.746722 0.243096 0.752289 Li\n0.000133 0.500000 0.499994 Mn\n0.999903 0.999790 0.500024 Mn\n0.999879 0.500261 0.999948 Mn\n0.500054 0.999957 0.999940 Mn\n0.499795 0.500377 0.000041 Mn\n0.499829 0.999918 0.500057 Mn\n0.999975 0.000136 0.999990 Co\n0.500085 0.499798 0.499952 Co\n0.363994 0.400531 0.114276 O\n0.851358 0.886241 0.622529 O\n0.148932 0.113301 0.377522 O\n0.635577 0.599764 0.885653 O\n0.866246 0.344577 0.109753 O\n0.372788 0.876084 0.606279 O\n0.374603 0.857013 0.102426 O\n0.866570 0.369090 0.603941 O\n0.873958 0.874413 0.102018 O\n0.373087 0.354204 0.604776 O\n0.627285 0.645458 0.395304 O\n0.126255 0.125709 0.897960 O\n0.133548 0.630640 0.395999 O\n0.625405 0.143388 0.897641 O\n0.627130 0.123729 0.393870 O\n0.133583 0.655645 0.890198 O\n",
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}
]
}