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{
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{
"id": "mp-505564",
"created_at": "2022-09-04T14:45:23.681773Z",
"structure_string": "Bi8 Se16 Cl28\n1.0\n-10.759083 0.000000 0.000000\n4.550152 11.206092 0.000000\n-0.905690 -3.326690 -13.499225\nBi Se Cl\n8 16 28\ndirect\n0.998355 0.167762 0.309545 Bi\n0.787707 0.952756 0.996256 Bi\n0.212293 0.047244 0.003744 Bi\n0.001645 0.832238 0.690455 Bi\n0.326052 0.061600 0.510177 Bi\n0.641204 0.156471 0.818198 Bi\n0.358796 0.843529 0.181802 Bi\n0.673948 0.938400 0.489823 Bi\n0.251131 0.547805 0.581121 Se\n0.132708 0.396652 0.914056 Se\n0.748869 0.452195 0.418879 Se\n0.603785 0.304681 0.287837 Se\n0.144661 0.386117 0.659744 Se\n0.932216 0.513453 0.195752 Se\n0.067784 0.486547 0.804248 Se\n0.410014 0.422325 0.764389 Se\n0.867292 0.603348 0.085944 Se\n0.396215 0.695319 0.712163 Se\n0.589986 0.577675 0.235611 Se\n0.855339 0.613883 0.340256 Se\n0.640542 0.469282 0.082554 Se\n0.359458 0.530718 0.917446 Se\n0.462223 0.416315 0.311559 Se\n0.537777 0.583685 0.688441 Se\n0.796801 0.228066 0.972114 Cl\n0.531352 0.010720 0.372827 Cl\n0.585522 0.919416 0.868940 Cl\n0.765067 0.795790 0.573801 Cl\n0.702808 0.384902 0.821448 Cl\n0.174923 0.874234 0.301147 Cl\n0.980856 0.941788 0.113193 Cl\n0.175875 0.096349 0.660502 Cl\n0.602896 0.802764 0.088803 Cl\n0.019144 0.058212 0.886807 Cl\n0.802817 0.152316 0.199325 Cl\n0.806862 0.758162 0.883499 Cl\n0.234933 0.204210 0.426199 Cl\n0.193138 0.241838 0.116501 Cl\n0.297192 0.615098 0.178552 Cl\n0.873656 0.202456 0.470925 Cl\n0.097836 0.401341 0.338319 Cl\n0.414478 0.080584 0.131060 Cl\n0.397104 0.197236 0.911197 Cl\n0.203199 0.771934 0.027886 Cl\n0.825077 0.125766 0.698853 Cl\n0.514028 0.271689 0.574152 Cl\n0.126344 0.797544 0.529075 Cl\n0.902164 0.598659 0.661681 Cl\n0.197183 0.847684 0.800675 Cl\n0.468648 0.989280 0.627173 Cl\n0.824125 0.903651 0.339498 Cl\n0.485972 0.728311 0.425848 Cl\n",
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],
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"density": 4.0074658233214535,
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"volume": 1627.5647584667875,
"volume_molar": 18.848892445196917,
"formula_full": "Bi8 Se16 Cl28",
"formula_reduced": "Bi2Se4Cl7",
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"updated_at": "2021-11-28T01:37:08.056000Z",
"spacegroup": 2
},
{
"id": "mp-1111616",
"created_at": "2022-09-04T14:45:24.796355Z",
"structure_string": "K2 Na1 Tl1 Cl6\n1.0\n0.000000 5.342986 5.342986\n5.342986 0.000000 5.342986\n5.342986 5.342986 0.000000\nK Na Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.755807 0.244193 0.244193 Cl\n0.244193 0.244193 0.755807 Cl\n0.244193 0.755807 0.755807 Cl\n0.244193 0.755807 0.244193 Cl\n0.755807 0.244193 0.755807 Cl\n0.755807 0.755807 0.244193 Cl\n",
"nsites": 10,
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"elements": [
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"Na",
"Tl",
"Cl"
],
"chemical_system": "Cl-K-Na-Tl",
"density": 2.8212259486821014,
"density_atomic": 0.032780675272868355,
"volume": 305.05777921776735,
"volume_molar": 18.371008863823974,
"formula_full": "K2 Na1 Tl1 Cl6",
"formula_reduced": "K2NaTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.65850725,
"energy_per_atom": -3.465850725,
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"band_gap": 1.9894,
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"updated_at": "2021-11-28T01:37:03.444000Z",
"spacegroup": 225
},
{
"id": "mp-1079131",
"created_at": "2022-09-04T14:45:24.965123Z",
"structure_string": "V4 Ir4\n1.0\n3.607756 -3.894404 0.000000\n3.607756 3.894404 0.000000\n0.000000 0.000000 3.967631\nV Ir\n4 4\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.217690 0.782310 0.500000 V\n0.782310 0.217690 0.500000 V\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.273436 0.273436 0.500000 Ir\n0.726564 0.726564 0.500000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
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],
"chemical_system": "Ir-V",
"density": 14.486354664298844,
"density_atomic": 0.07175473357323561,
"volume": 111.49090243412158,
"volume_molar": 8.392673848971336,
"formula_full": "V4 Ir4",
"formula_reduced": "VIr",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:06.160000Z",
"spacegroup": 65
},
{
"id": "mp-1226444",
"created_at": "2022-09-04T14:45:23.579509Z",
"structure_string": "Cr18 Co12\n1.0\n0.000000 0.000000 4.493591\n8.643062 -0.053061 0.000000\n-0.053061 8.643062 0.000000\nCr Co\n18 12\ndirect\n0.498806 0.103090 0.896910 Cr\n0.498806 0.896910 0.103090 Cr\n0.002876 0.393165 0.393165 Cr\n0.002876 0.606835 0.606835 Cr\n0.497545 0.373140 0.960325 Cr\n0.497545 0.626860 0.039675 Cr\n0.001222 0.129876 0.465961 Cr\n0.001222 0.870124 0.534039 Cr\n0.497545 0.960325 0.373140 Cr\n0.497545 0.039675 0.626860 Cr\n0.001222 0.465961 0.129876 Cr\n0.001222 0.534039 0.870124 Cr\n0.750814 0.183158 0.183158 Cr\n0.750814 0.816842 0.816842 Cr\n0.751254 0.680706 0.319294 Cr\n0.751254 0.319294 0.680706 Cr\n0.251016 0.817936 0.817936 Cr\n0.251016 0.182064 0.182064 Cr\n0.496039 0.434607 0.238918 Co\n0.496039 0.565393 0.761082 Co\n0.999783 0.065979 0.738314 Co\n0.999783 0.934021 0.261686 Co\n0.496039 0.238918 0.434607 Co\n0.496039 0.761082 0.565393 Co\n0.999783 0.738314 0.065979 Co\n0.999783 0.261686 0.934021 Co\n0.511302 0.500000 0.500000 Co\n0.001021 0.000000 0.000000 Co\n0.249895 0.315519 0.684481 Co\n0.249895 0.684481 0.315519 Co\n",
"nsites": 30,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-Cr",
"density": 8.128456792272587,
"density_atomic": 0.08937351224760827,
"volume": 335.669923286503,
"volume_molar": 6.7381717564324095,
"formula_full": "Cr18 Co12",
"formula_reduced": "Cr3Co2",
"formula_anonymous": "A2B3",
"energy": -256.69826319,
"energy_per_atom": -8.556608772999999,
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"updated_at": "2021-11-28T01:37:03.264000Z",
"spacegroup": 35
},
{
"id": "mp-1205904",
"created_at": "2022-09-04T14:45:23.595795Z",
"structure_string": "Y6 Mn1 Bi2\n1.0\n4.162846 -7.210260 0.000000\n4.162846 7.210260 0.000000\n0.000000 0.000000 4.317462\nY Mn Bi\n6 1 2\ndirect\n0.233959 0.000000 0.500000 Y\n0.000000 0.233959 0.500000 Y\n0.766041 0.766041 0.500000 Y\n0.603921 0.000000 0.000000 Y\n0.000000 0.603921 0.000000 Y\n0.396079 0.396079 0.000000 Y\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 9,
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"elements": [
"Y",
"Mn",
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],
"chemical_system": "Bi-Mn-Y",
"density": 6.4475011723605835,
"density_atomic": 0.03472503718561799,
"volume": 259.17898811430257,
"volume_molar": 17.342359427318854,
"formula_full": "Y6 Mn1 Bi2",
"formula_reduced": "Y6MnBi2",
"formula_anonymous": "AB2C6",
"energy": -59.64540235,
"energy_per_atom": -6.627266927777778,
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"updated_at": "2021-11-28T01:37:00.337000Z",
"spacegroup": 189
},
{
"id": "mp-7571",
"created_at": "2022-09-04T14:45:23.597746Z",
"structure_string": "K2 Nb2 F12\n1.0\n5.379313 0.000000 0.000000\n0.000000 5.379313 0.000000\n0.000000 0.000000 10.089180\nK Nb F\n2 2 12\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.181279 0.818721 0.365174 F\n0.818721 0.181279 0.365174 F\n0.818721 0.818721 0.134826 F\n0.181279 0.181279 0.134826 F\n0.255217 0.744783 0.000000 F\n0.744783 0.744783 0.500000 F\n0.255217 0.255217 0.500000 F\n0.744783 0.255217 0.000000 F\n0.181279 0.181279 0.865174 F\n0.181279 0.818721 0.634826 F\n0.818721 0.181279 0.634826 F\n0.818721 0.818721 0.865174 F\n",
"nsites": 16,
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"Nb",
"F"
],
"chemical_system": "F-K-Nb",
"density": 2.7983114416751365,
"density_atomic": 0.05480377601899749,
"volume": 291.9506859245186,
"volume_molar": 10.98855078510001,
"formula_full": "K2 Nb2 F12",
"formula_reduced": "KNbF6",
"formula_anonymous": "ABC6",
"energy": -100.06101967,
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"updated_at": "2021-11-28T01:37:05.380000Z",
"spacegroup": 132
},
{
"id": "mp-1016069",
"created_at": "2022-09-04T14:45:23.611210Z",
"structure_string": "Cr4 N8\n1.0\n-4.992443 0.000000 0.000000\n1.719108 4.764281 0.000000\n-0.045796 -1.374406 -6.715298\nCr N\n4 8\ndirect\n0.214366 0.119320 0.915048 Cr\n0.311604 0.997190 0.474568 Cr\n0.504069 0.662405 0.803808 Cr\n0.782864 0.416351 0.187682 Cr\n0.251915 0.246899 0.669640 N\n0.429147 0.773302 0.560977 N\n0.988834 0.731808 0.316956 N\n0.835826 0.865246 0.816269 N\n0.045491 0.248331 0.098067 N\n0.580611 0.436210 0.982440 N\n0.345757 0.860117 0.966877 N\n0.574236 0.202622 0.341598 N\n",
"nsites": 12,
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"elements": [
"Cr",
"N"
],
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"density": 3.327169082800194,
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"volume": 159.72605797035922,
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"formula_full": "Cr4 N8",
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"energy": -105.05098661,
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{
"id": "mp-1100615",
"created_at": "2022-09-04T14:45:23.614275Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443450 19.278399 0.000000\n-1.443450 19.278399 0.000000\n0.000000 0.088804 5.197928\nLi Mn Co O\n9 2 5 16\ndirect\n0.434049 0.434049 0.197511 Li\n0.314187 0.314187 0.556699 Li\n0.188813 0.188813 0.936119 Li\n0.061795 0.061795 0.314123 Li\n0.934269 0.934269 0.700173 Li\n0.815113 0.815113 0.049342 Li\n0.688149 0.688149 0.436918 Li\n0.563166 0.563166 0.813022 Li\n0.874618 0.874618 0.375547 Li\n0.999584 0.999584 0.003296 Mn\n0.625191 0.625191 0.124418 Mn\n0.750654 0.750654 0.747535 Co\n0.498897 0.498897 0.504095 Co\n0.374822 0.374822 0.874501 Co\n0.250899 0.250899 0.247810 Co\n0.125275 0.125275 0.623948 Co\n0.471011 0.471011 0.867621 O\n0.348259 0.348259 0.162412 O\n0.221733 0.221733 0.592031 O\n0.095913 0.095913 0.988669 O\n0.970841 0.970841 0.368750 O\n0.847130 0.847130 0.730393 O\n0.721868 0.721868 0.094011 O\n0.596568 0.596568 0.495965 O\n0.401660 0.401660 0.584979 O\n0.278756 0.278756 0.901153 O\n0.154174 0.154174 0.260031 O\n0.027699 0.027699 0.633953 O\n0.902689 0.902689 0.018643 O\n0.779777 0.779777 0.402462 O\n0.653578 0.653578 0.753644 O\n0.528862 0.528862 0.140229 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.150068931058359,
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"volume": 289.2896956136485,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.7508444,
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"spacegroup": 8
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{
"id": "mp-643934",
"created_at": "2022-09-04T14:45:23.615154Z",
"structure_string": "Cu2 H4 C4 O8\n1.0\n7.982289 0.000000 0.000000\n0.000000 6.326653 0.000000\n0.000000 1.583134 7.943361\nCu H C O\n2 4 4 8\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.812229 0.078157 0.299623 H\n0.312229 0.921843 0.200377 H\n0.187771 0.921843 0.700377 H\n0.687771 0.078157 0.799623 H\n0.732204 0.974223 0.238112 C\n0.232204 0.025777 0.261888 C\n0.267796 0.025777 0.761888 C\n0.767796 0.974223 0.738112 C\n0.587308 0.920134 0.296252 O\n0.087308 0.079866 0.203748 O\n0.412692 0.079866 0.703748 O\n0.912692 0.920134 0.796252 O\n0.287052 0.089281 0.391597 O\n0.787052 0.910719 0.108403 O\n0.712948 0.910719 0.608403 O\n0.212948 0.089281 0.891597 O\n",
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"elements": [
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"density": 1.2714827774291755,
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"volume": 401.14904527208535,
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"formula_full": "Cu2 H4 C4 O8",
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"energy": -117.69978112,
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{
"id": "mp-759321",
"created_at": "2022-09-04T14:45:23.620327Z",
"structure_string": "Li16 Fe8 Si8 O40\n1.0\n6.666645 11.254646 0.000000\n-6.309930 11.164186 0.000000\n0.000000 0.000000 5.068249\nLi Fe Si O\n16 8 8 40\ndirect\n0.340625 0.822452 0.723604 Li\n0.085040 0.572865 0.768413 Li\n0.160036 0.662157 0.209600 Li\n0.581425 0.837056 0.726755 Li\n0.418575 0.662944 0.226755 Li\n0.839964 0.837843 0.709600 Li\n0.340625 0.322452 0.776396 Li\n0.085040 0.072865 0.731587 Li\n0.914960 0.927135 0.268413 Li\n0.659375 0.677548 0.223604 Li\n0.160036 0.162158 0.290400 Li\n0.581425 0.337056 0.773245 Li\n0.418575 0.162944 0.273245 Li\n0.839964 0.337842 0.790400 Li\n0.914960 0.427135 0.231587 Li\n0.659375 0.177548 0.276396 Li\n0.065386 0.812733 0.730496 Fe\n0.432740 0.881958 0.271920 Fe\n0.065386 0.312733 0.769504 Fe\n0.567260 0.618042 0.771920 Fe\n0.432740 0.381958 0.228080 Fe\n0.934614 0.687267 0.230496 Fe\n0.567260 0.118042 0.728080 Fe\n0.934614 0.187267 0.269504 Fe\n0.161481 0.908103 0.225830 Si\n0.661470 0.925584 0.218723 Si\n0.161481 0.408103 0.274170 Si\n0.338530 0.574416 0.718723 Si\n0.661470 0.425584 0.281277 Si\n0.838519 0.591897 0.725830 Si\n0.338530 0.074416 0.781277 Si\n0.838519 0.091897 0.774170 Si\n0.139736 0.905389 0.907528 O\n0.995185 0.789207 0.018486 O\n0.121449 0.822854 0.385416 O\n0.391583 0.947216 0.620439 O\n0.301931 0.846927 0.300021 O\n0.092349 0.545377 0.154237 O\n0.199274 0.650981 0.806589 O\n0.644156 0.953029 0.900240 O\n0.484327 0.790217 0.983918 O\n0.139736 0.405389 0.592472 O\n0.995185 0.289207 0.481514 O\n0.596924 0.852179 0.324977 O\n0.403076 0.647821 0.824977 O\n0.121449 0.322854 0.114584 O\n0.515673 0.709783 0.483918 O\n0.355844 0.546971 0.400240 O\n0.391583 0.447216 0.879561 O\n0.301931 0.346927 0.199979 O\n0.800726 0.849019 0.306589 O\n0.907651 0.954623 0.654237 O\n0.092349 0.045377 0.345763 O\n0.199274 0.150981 0.693411 O\n0.698069 0.653073 0.800021 O\n0.608417 0.552784 0.120439 O\n0.644156 0.453029 0.599760 O\n0.484327 0.290217 0.516082 O\n0.878551 0.677146 0.885416 O\n0.596924 0.352179 0.175023 O\n0.403076 0.147821 0.675023 O\n0.004815 0.710793 0.518486 O\n0.860264 0.594611 0.407528 O\n0.515673 0.209783 0.016082 O\n0.355844 0.046971 0.099760 O\n0.800726 0.349019 0.193411 O\n0.907651 0.454623 0.845763 O\n0.698069 0.153073 0.699979 O\n0.608417 0.052784 0.379561 O\n0.878551 0.177146 0.614584 O\n0.004815 0.210793 0.981514 O\n0.860264 0.094611 0.092472 O\n",
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"formula_full": "Li16 Fe8 Si8 O40",
"formula_reduced": "Li2FeSiO5",
"formula_anonymous": "ABC2D5",
"energy": -505.02787738,
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"energy_uncorrected": -459.49987738,
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"updated_at": "2021-11-28T01:37:03.094000Z",
"spacegroup": 14
},
{
"id": "mp-1342988",
"created_at": "2022-09-04T14:45:23.630632Z",
"structure_string": "Mg2 Co4 S10\n1.0\n3.608246 0.000000 0.000000\n0.000000 6.373904 0.000000\n0.000000 0.000000 13.256700\nMg Co S\n2 4 10\ndirect\n0.500000 0.113734 0.000000 Mg\n0.000000 0.886266 0.500000 Mg\n0.000000 0.544474 0.851347 Co\n0.500000 0.455526 0.648653 Co\n0.500000 0.455526 0.351347 Co\n0.000000 0.544474 0.148653 Co\n0.500000 0.618581 0.500000 S\n0.000000 0.381419 0.000000 S\n0.500000 0.360538 0.807771 S\n0.000000 0.639462 0.692229 S\n0.500000 0.360538 0.192229 S\n0.000000 0.639462 0.307771 S\n0.000000 0.852307 0.080982 S\n0.500000 0.147693 0.419018 S\n0.500000 0.147693 0.580982 S\n0.000000 0.852307 0.919018 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Mg-S",
"density": 3.2950514791502865,
"density_atomic": 0.05247867936737132,
"volume": 304.885721075291,
"volume_molar": 11.47540455018438,
"formula_full": "Mg2 Co4 S10",
"formula_reduced": "MgCo2S5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:37:05.948000Z",
"spacegroup": 59
},
{
"id": "mp-26143",
"created_at": "2022-09-04T14:45:23.624646Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n8.165131 0.000000 0.000000\n0.000000 7.723990 0.000000\n0.000000 0.478307 10.003539\nLi Mn P O\n6 6 8 32\ndirect\n0.369471 0.666102 0.174884 Li\n0.869471 0.333898 0.825116 Li\n0.141858 0.152887 0.423180 Li\n0.136654 0.162224 0.922657 Li\n0.641858 0.847113 0.576820 Li\n0.636654 0.837776 0.077343 Li\n0.361040 0.659330 0.688406 Mn\n0.861040 0.340670 0.311594 Mn\n0.492532 0.245421 0.377782 Mn\n0.511093 0.221485 0.877356 Mn\n0.992532 0.754579 0.622218 Mn\n0.011093 0.778515 0.122644 Mn\n0.806475 0.943115 0.359214 P\n0.821467 0.940475 0.860029 P\n0.321467 0.059525 0.139971 P\n0.306475 0.056885 0.640786 P\n0.682108 0.439598 0.102087 P\n0.682122 0.433918 0.615543 P\n0.182122 0.566082 0.384457 P\n0.182108 0.560402 0.897913 P\n0.880058 0.796910 0.967332 O\n0.863178 0.800200 0.465078 O\n0.819065 0.867416 0.218177 O\n0.433445 0.904938 0.148783 O\n0.817144 0.847074 0.722612 O\n0.421760 0.895565 0.637176 O\n0.149047 0.703339 0.776659 O\n0.127631 0.713286 0.284072 O\n0.175990 0.638983 0.529238 O\n0.560867 0.591508 0.614091 O\n0.190237 0.655922 0.029190 O\n0.567512 0.589943 0.099050 O\n0.854924 0.491178 0.648834 O\n0.359878 0.509875 0.847456 O\n0.859878 0.490125 0.152544 O\n0.354924 0.508822 0.351166 O\n0.060867 0.408492 0.385909 O\n0.675990 0.361017 0.470762 O\n0.067512 0.410057 0.900950 O\n0.627631 0.286714 0.715928 O\n0.690237 0.344078 0.970810 O\n0.649047 0.296661 0.223341 O\n0.363178 0.199800 0.534922 O\n0.380058 0.203090 0.032668 O\n0.319065 0.132584 0.781823 O\n0.933445 0.095062 0.851217 O\n0.317144 0.152926 0.277388 O\n0.921760 0.104435 0.362824 O\n0.632176 0.993796 0.397199 O\n0.132176 0.006204 0.602801 O\n0.142268 0.018386 0.102673 O\n0.642268 0.981614 0.897327 O\n",
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"formula_full": "Li6 Mn6 P8 O32",
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}
]
}