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{
"id": "mp-1235113",
"created_at": "2022-09-04T14:44:22.972000Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.688271 4.668038 3.105498\n0.216133 4.912665 -3.148913\n-4.938363 -0.217114 -3.152652\nLi Mn O F\n1 6 5 7\ndirect\n0.774719 0.716457 0.231639 Li\n0.836928 0.666221 0.678863 Mn\n0.673237 0.299965 0.354432 Mn\n0.334281 0.694221 0.635041 Mn\n0.162820 0.305513 0.325619 Mn\n0.494726 0.020978 0.019794 Mn\n0.996589 0.022892 0.982784 Mn\n0.640509 0.568026 0.535081 O\n0.958786 0.232053 0.224474 O\n0.710312 0.064995 0.130439 O\n0.033780 0.789119 0.773498 O\n0.331959 0.980637 0.345460 O\n0.653459 0.024038 0.669955 F\n0.335892 0.386897 0.948837 F\n0.295842 0.928361 0.898386 F\n0.372984 0.412796 0.420649 F\n0.658800 0.631921 0.030338 F\n0.006638 0.314540 0.694963 F\n0.014776 0.669539 0.308082 F\n",
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{
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"elements": [
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"formula_full": "Mg4 Zn2",
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"updated_at": "2021-11-28T01:36:38.644000Z",
"spacegroup": 38
},
{
"id": "mp-755166",
"created_at": "2022-09-04T14:44:22.980150Z",
"structure_string": "Na4 Co4 O8\n1.0\n2.827238 -0.000307 4.729471\n0.000017 6.334353 -0.000519\n-2.822872 -0.000322 4.726834\nNa Co O\n4 4 8\ndirect\n0.249944 0.126690 0.000002 Na\n0.749998 0.126645 0.499955 Na\n0.750016 0.873290 0.999956 Na\n0.249955 0.873320 0.500004 Na\n0.750113 0.622069 0.500093 Co\n0.249826 0.377918 0.499838 Co\n0.250162 0.622046 0.000124 Co\n0.749780 0.377931 0.999811 Co\n0.499667 0.580106 0.249721 O\n0.999743 0.580107 0.749718 O\n0.500462 0.419940 0.750467 O\n0.000452 0.419929 0.250464 O\n0.500190 0.174866 0.250150 O\n0.000228 0.174830 0.750198 O\n0.499746 0.825144 0.749784 O\n0.999720 0.825166 0.249717 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Na-O",
"density": 4.471623668223759,
"density_atomic": 0.09455172094740671,
"volume": 169.21955348543906,
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"formula_full": "Na4 Co4 O8",
"formula_reduced": "NaCoO2",
"formula_anonymous": "ABC2",
"energy": -97.1482963,
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"updated_at": "2021-11-28T01:36:34.539000Z",
"spacegroup": 59
},
{
"id": "mp-2571",
"created_at": "2022-09-04T14:44:22.983650Z",
"structure_string": "Rb8 O12\n1.0\n-4.691579 4.691579 4.691579\n4.691579 -4.691579 4.691579\n4.691579 4.691579 -4.691579\nRb O\n8 12\ndirect\n0.500000 0.000000 0.102342 Rb\n0.602342 0.500000 0.000000 Rb\n0.000000 0.602342 0.500000 Rb\n0.897658 0.897658 0.897658 Rb\n0.000000 0.102342 0.500000 Rb\n0.397658 0.397658 0.397658 Rb\n0.102342 0.500000 0.000000 Rb\n0.500000 0.000000 0.602342 Rb\n0.550032 0.750000 0.300032 O\n0.750000 0.449968 0.699968 O\n0.250000 0.050032 0.800032 O\n0.449968 0.699968 0.750000 O\n0.050032 0.800032 0.250000 O\n0.699968 0.750000 0.449968 O\n0.300032 0.550032 0.750000 O\n0.250000 0.199968 0.949968 O\n0.199968 0.949968 0.250000 O\n0.750000 0.300032 0.550032 O\n0.949968 0.250000 0.199968 O\n0.800032 0.250000 0.050032 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5205037524842657,
"density_atomic": 0.04841867530480687,
"volume": 413.0637584381508,
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"formula_full": "Rb8 O12",
"formula_reduced": "Rb2O3",
"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:36:30.357000Z",
"spacegroup": 220
},
{
"id": "mp-23269",
"created_at": "2022-09-04T14:44:22.990067Z",
"structure_string": "W6 Cl18\n1.0\n5.491075 -7.918173 0.000000\n5.491075 7.918173 0.000000\n-5.926993 0.000000 7.597376\nW Cl\n6 18\ndirect\n0.147360 0.024287 0.231219 W\n0.024287 0.231219 0.147360 W\n0.231219 0.147360 0.024287 W\n0.852640 0.975713 0.768781 W\n0.975713 0.768781 0.852640 W\n0.768781 0.852640 0.975713 W\n0.311405 0.041466 0.497833 Cl\n0.041466 0.497833 0.311405 Cl\n0.497833 0.311405 0.041466 Cl\n0.688595 0.958534 0.502167 Cl\n0.958534 0.502167 0.688595 Cl\n0.502167 0.688595 0.958534 Cl\n0.562586 0.805123 0.706635 Cl\n0.706635 0.562586 0.805123 Cl\n0.805123 0.706635 0.562586 Cl\n0.437414 0.194877 0.293365 Cl\n0.293365 0.437414 0.194877 Cl\n0.194877 0.293365 0.437414 Cl\n0.902647 0.852558 0.237296 Cl\n0.237296 0.902647 0.852558 Cl\n0.852558 0.237296 0.902647 Cl\n0.097353 0.147442 0.762704 Cl\n0.762704 0.097353 0.147442 Cl\n0.147442 0.762704 0.097353 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"W",
"Cl"
],
"chemical_system": "Cl-W",
"density": 4.376432973357968,
"density_atomic": 0.03632747928335371,
"volume": 660.6569041799023,
"volume_molar": 16.577370295988352,
"formula_full": "W6 Cl18",
"formula_reduced": "WCl3",
"formula_anonymous": "AB3",
"energy": -140.79697790999998,
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"updated_at": "2021-11-28T01:36:37.504000Z",
"spacegroup": 148
},
{
"id": "mp-1183550",
"created_at": "2022-09-04T14:44:23.007564Z",
"structure_string": "Ca1 Tm1 Rh2\n1.0\n0.000000 3.389534 3.389534\n3.389534 0.000000 3.389534\n3.389534 3.389534 0.000000\nCa Tm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Tm",
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],
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"density": 8.844273531725777,
"density_atomic": 0.05135822573322354,
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"formula_full": "Ca1 Tm1 Rh2",
"formula_reduced": "CaTmRh2",
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"updated_at": "2021-11-28T01:36:27.467000Z",
"spacegroup": 225
},
{
"id": "mp-1194651",
"created_at": "2022-09-04T14:44:22.997992Z",
"structure_string": "Ce8 Zr4 Se20\n1.0\n7.720372 0.000000 0.000000\n0.000000 8.460806 0.000000\n0.000000 0.000000 12.035608\nCe Zr Se\n8 4 20\ndirect\n0.451406 0.498501 0.174478 Ce\n0.048594 0.001499 0.674478 Ce\n0.548594 0.998501 0.825522 Ce\n0.951406 0.501499 0.325522 Ce\n0.548594 0.501499 0.825522 Ce\n0.951406 0.998501 0.325522 Ce\n0.451406 0.001499 0.174478 Ce\n0.048594 0.498501 0.674478 Ce\n0.922022 0.750000 0.009130 Zr\n0.577978 0.750000 0.509130 Zr\n0.077978 0.250000 0.990870 Zr\n0.422022 0.250000 0.490870 Zr\n0.151038 0.750000 0.190021 Se\n0.348962 0.750000 0.690021 Se\n0.848962 0.250000 0.809979 Se\n0.651038 0.250000 0.309979 Se\n0.670094 0.750000 0.289538 Se\n0.829906 0.750000 0.789538 Se\n0.329906 0.250000 0.710462 Se\n0.170094 0.250000 0.210462 Se\n0.551867 0.750000 0.004377 Se\n0.948133 0.750000 0.504377 Se\n0.448133 0.250000 0.995623 Se\n0.051867 0.250000 0.495623 Se\n0.824609 0.461717 0.079772 Se\n0.675391 0.038283 0.579772 Se\n0.175391 0.961717 0.920228 Se\n0.324609 0.538283 0.420228 Se\n0.175391 0.538283 0.920228 Se\n0.324609 0.961717 0.420228 Se\n0.824609 0.038283 0.079772 Se\n0.675391 0.461717 0.579772 Se\n",
"nsites": 32,
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],
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"formula_full": "Ce8 Zr4 Se20",
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{
"id": "mp-1195734",
"created_at": "2022-09-04T14:44:23.000873Z",
"structure_string": "Ba8 U4 Cr4 Te28\n1.0\n6.205834 0.000000 0.000000\n0.000000 12.666519 0.000000\n0.000000 0.000000 18.884196\nBa U Cr Te\n8 4 4 28\ndirect\n0.250000 0.323080 0.941915 Ba\n0.250000 0.823080 0.558085 Ba\n0.750000 0.676920 0.058085 Ba\n0.750000 0.176920 0.441915 Ba\n0.250000 0.445712 0.277065 Ba\n0.250000 0.945712 0.222935 Ba\n0.750000 0.554288 0.722935 Ba\n0.750000 0.054288 0.777065 Ba\n0.250000 0.294851 0.622395 U\n0.250000 0.794851 0.877605 U\n0.750000 0.705149 0.377605 U\n0.750000 0.205149 0.122395 U\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.002350 0.080217 0.601928 Te\n0.497650 0.580217 0.898072 Te\n0.502350 0.919783 0.398072 Te\n0.997650 0.419783 0.101928 Te\n0.997650 0.919783 0.398072 Te\n0.502350 0.419783 0.101928 Te\n0.497650 0.080217 0.601928 Te\n0.002350 0.580217 0.898072 Te\n0.002894 0.308039 0.767451 Te\n0.497106 0.808039 0.732549 Te\n0.502894 0.691961 0.232549 Te\n0.997106 0.191961 0.267451 Te\n0.997106 0.691961 0.232549 Te\n0.502894 0.191961 0.267451 Te\n0.497106 0.308039 0.767451 Te\n0.002894 0.808039 0.732549 Te\n0.250000 0.040918 0.880403 Te\n0.250000 0.540918 0.619597 Te\n0.750000 0.959082 0.119597 Te\n0.750000 0.459082 0.380403 Te\n0.250000 0.326645 0.459095 Te\n0.250000 0.826645 0.040905 Te\n0.750000 0.673355 0.540905 Te\n0.750000 0.173355 0.959095 Te\n0.250000 0.639523 0.415707 Te\n0.250000 0.139523 0.084293 Te\n0.750000 0.360477 0.584293 Te\n0.750000 0.860477 0.915707 Te\n",
"nsites": 44,
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"formula_full": "Ba8 U4 Cr4 Te28",
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{
"id": "mp-1217088",
"created_at": "2022-09-04T14:44:23.062134Z",
"structure_string": "Ti4 Al4 Cr4\n1.0\n-2.469133 -4.301672 0.000000\n-2.490900 4.314268 0.000000\n0.000000 0.000000 -8.268974\nTi Al Cr\n4 4 4\ndirect\n0.669875 0.334892 0.557342 Ti\n0.342666 0.671368 0.428647 Ti\n0.342666 0.671368 0.071353 Ti\n0.669875 0.334892 0.942658 Ti\n0.985101 0.992624 0.492555 Al\n0.985101 0.992624 0.007445 Al\n0.174888 0.342507 0.750000 Al\n0.174806 0.832346 0.750000 Al\n0.664431 0.832323 0.750000 Cr\n0.819604 0.639744 0.250000 Cr\n0.819340 0.179658 0.250000 Cr\n0.351648 0.175655 0.250000 Cr\n",
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{
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{
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]
}