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{
"id": "mp-1013734",
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"structure_string": "Ba3 As1 N1\n1.0\n5.487585 0.000000 0.000000\n0.000000 5.487585 0.000000\n0.000000 0.000000 5.487585\nBa As N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n",
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"volume": 165.25088001816093,
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{
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"nsites": 34,
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"chemical_system": "Al-Ba-O-Sb",
"density": 3.967161863487609,
"density_atomic": 0.05120143161082931,
"volume": 664.0439325686523,
"volume_molar": 11.76166480221286,
"formula_full": "Ba3 Al4 Sb6 O21",
"formula_reduced": "Ba3Al4(Sb2O7)3",
"formula_anonymous": "A3B4C6D21",
"energy": -228.82008462,
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"updated_at": "2021-11-28T01:35:31.904000Z",
"spacegroup": 5
},
{
"id": "mp-7377",
"created_at": "2022-09-04T14:47:46.531520Z",
"structure_string": "Ba3 Al2 Sn2\n1.0\n-2.314565 2.639830 10.424253\n2.314565 -2.639830 10.424253\n2.314565 2.639830 -10.424253\nBa Al Sn\n3 2 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.818296 0.818296 0.000000 Ba\n0.181704 0.181704 0.000000 Ba\n0.438615 0.938615 0.500000 Al\n0.561385 0.061385 0.500000 Al\n0.364079 0.364079 0.000000 Sn\n0.635921 0.635921 0.000000 Sn\n",
"nsites": 7,
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"elements": [
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"Al",
"Sn"
],
"chemical_system": "Al-Ba-Sn",
"density": 4.584363067360534,
"density_atomic": 0.027475636606611425,
"volume": 254.77116691504062,
"volume_molar": 21.918111839311848,
"formula_full": "Ba3 Al2 Sn2",
"formula_reduced": "Ba3(AlSn)2",
"formula_anonymous": "A2B2C3",
"energy": -24.84054525,
"energy_per_atom": -3.5486493214285715,
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"energy_uncorrected": -24.84054525,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:17.752000Z",
"spacegroup": 71
},
{
"id": "mp-9578",
"created_at": "2022-09-04T14:42:12.225811Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n-2.156608 2.566794 10.043517\n2.156608 -2.566794 10.043517\n2.156608 2.566794 -10.043517\nBa Al Si\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.815361 0.315361 0.500000 Ba\n0.184639 0.684639 0.500000 Ba\n0.565013 0.565013 0.000000 Al\n0.434987 0.434987 0.000000 Al\n0.633246 0.133246 0.500000 Si\n0.366754 0.866754 0.500000 Si\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.8985875752982224,
"density_atomic": 0.03147675852296285,
"volume": 222.3863043233431,
"volume_molar": 19.132023253305267,
"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy": -26.45094566,
"energy_per_atom": -3.7787065228571426,
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"updated_at": "2021-11-28T01:35:38.705000Z",
"spacegroup": 71
},
{
"id": "mp-1252320",
"created_at": "2022-09-04T14:47:46.886206Z",
"structure_string": "Ba3 Al2 Sb6 O21\n1.0\n14.774906 -0.735320 17.436122\n1.807402 4.429039 5.961442\n-0.386957 -0.011596 7.633612\nBa Al Sb O\n3 2 6 21\ndirect\n0.216215 0.597348 0.315700 Ba\n0.450452 0.684300 0.402652 Ba\n0.833333 0.400001 0.599999 Ba\n0.669893 0.899650 0.984617 Al\n0.996774 0.015383 0.100350 Al\n0.228513 0.713186 0.698744 Sb\n0.555757 0.654861 0.648274 Sb\n0.908477 0.679738 0.747182 Sb\n0.110910 0.351726 0.345139 Sb\n0.438153 0.301256 0.286814 Sb\n0.758190 0.252818 0.320262 Sb\n0.122368 0.951244 0.559947 O\n0.547712 0.917108 0.248385 O\n0.790736 0.957682 0.306517 O\n0.360297 0.163389 0.425963 O\n0.632012 0.246718 0.670773 O\n0.978485 0.657409 0.346248 O\n0.190786 0.383104 0.949735 O\n0.451098 0.555404 0.865054 O\n0.712613 0.580674 0.000252 O\n0.215568 0.134946 0.444596 O\n0.475881 0.050265 0.616896 O\n0.954054 0.999748 0.419326 O\n0.034655 0.329227 0.753282 O\n0.306369 0.574037 0.836611 O\n0.688182 0.653752 0.342591 O\n0.884228 0.294343 0.026695 O\n0.333333 0.642229 0.357771 O\n0.782439 0.973305 0.705657 O\n0.118954 0.751615 0.082892 O\n0.544299 0.440053 0.048756 O\n0.875931 0.693483 0.042318 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Al-Ba-O-Sb",
"density": 4.695883022098088,
"density_atomic": 0.05905002457934262,
"volume": 541.9134069453802,
"volume_molar": 10.198371301113253,
"formula_full": "Ba3 Al2 Sb6 O21",
"formula_reduced": "Ba3Al2(Sb2O7)3",
"formula_anonymous": "A2B3C6D21",
"energy": -216.1417859,
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"updated_at": "2021-11-28T01:38:23.014000Z",
"spacegroup": 5
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{
"id": "mp-1360762",
"created_at": "2022-09-04T14:45:12.491426Z",
"structure_string": "Ba3 Al2 Sb6 O21\n1.0\n2.602250 7.331579 0.000000\n-2.602250 7.331579 0.000000\n0.000000 2.423739 14.130982\nBa Al Sb O\n3 2 6 21\ndirect\n0.583710 0.081594 0.842976 Ba\n0.918406 0.416290 0.157024 Ba\n0.466990 0.533010 0.500000 Ba\n0.688264 0.871647 0.338098 Al\n0.128353 0.311736 0.661902 Al\n0.917349 0.282162 0.906851 Sb\n0.201426 0.632386 0.230859 Sb\n0.717019 0.877247 0.579012 Sb\n0.367614 0.798574 0.769141 Sb\n0.717838 0.082651 0.093149 Sb\n0.122753 0.282981 0.420988 Sb\n0.513265 0.469669 0.750650 O\n0.818510 0.824401 0.209215 O\n0.114930 0.047339 0.452320 O\n0.742147 0.888794 0.016961 O\n0.341146 0.162929 0.299786 O\n0.316113 0.960522 0.640759 O\n0.040742 0.969419 0.856982 O\n0.328928 0.391998 0.134157 O\n0.772829 0.580936 0.361884 O\n0.608002 0.671072 0.865843 O\n0.030581 0.959258 0.143018 O\n0.419064 0.227171 0.638116 O\n0.837071 0.658854 0.700214 O\n0.111206 0.257853 0.983039 O\n0.039478 0.683887 0.359241 O\n0.961052 0.476130 0.543654 O\n0.659427 0.340573 0.000000 O\n0.523870 0.038948 0.456346 O\n0.175599 0.181490 0.790785 O\n0.530331 0.486735 0.249350 O\n0.952661 0.885070 0.547680 O\n",
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"density": 4.719524997528112,
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"volume": 539.1987474279682,
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"formula_full": "Ba3 Al2 Sb6 O21",
"formula_reduced": "Ba3Al2(Sb2O7)3",
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"updated_at": "2021-11-28T01:36:53.335000Z",
"spacegroup": 5
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{
"id": "mp-10669",
"created_at": "2022-09-04T14:47:05.235092Z",
"structure_string": "Ba3 Al2 Ge2\n1.0\n-2.184105 2.579232 10.115395\n2.184105 -2.579232 10.115395\n2.184105 2.579232 -10.115395\nBa Al Ge\n3 2 2\ndirect\n0.816529 0.816529 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.183471 0.183471 0.000000 Ba\n0.435567 0.935567 0.500000 Al\n0.564433 0.064433 0.500000 Al\n0.365006 0.365006 0.000000 Ge\n0.634994 0.634994 0.000000 Ge\n",
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"formula_full": "Ba3 Al2 Ge2",
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{
"id": "mp-1183337",
"created_at": "2022-09-04T14:42:01.147019Z",
"structure_string": "Ba3 Ac1\n1.0\n-3.035450 3.035450 6.199349\n3.035450 -3.035450 6.199349\n3.035450 3.035450 -6.199349\nBa Ac\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ac\n",
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{
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"id": "mp-569025",
"created_at": "2022-09-04T14:40:06.119586Z",
"structure_string": "Ba38 Na58 Li26\n1.0\n16.736538 0.000000 9.662844\n5.578846 15.779359 9.662844\n0.000000 0.000000 19.325689\nBa Na Li\n38 58 26\ndirect\n0.042404 0.641171 0.274022 Ba\n0.274022 0.641171 0.042404 Ba\n0.655727 0.655727 0.032818 Ba\n0.496817 0.496817 0.126937 Ba\n0.042404 0.042404 0.274022 Ba\n0.906965 0.279104 0.906965 Ba\n0.906965 0.906965 0.906965 Ba\n0.496817 0.126937 0.496817 Ba\n0.042404 0.274022 0.042404 Ba\n0.405404 0.405404 0.783789 Ba\n0.042404 0.274022 0.641171 Ba\n0.906965 0.906965 0.279104 Ba\n0.279104 0.906965 0.906965 Ba\n0.126937 0.879429 0.496817 Ba\n0.496817 0.496817 0.879429 Ba\n0.126937 0.496817 0.879429 Ba\n0.641171 0.042404 0.274022 Ba\n0.879429 0.496817 0.496817 Ba\n0.879429 0.496817 0.126937 Ba\n0.750000 0.750000 0.750000 Ba\n0.655727 0.032818 0.655727 Ba\n0.783789 0.405404 0.405404 Ba\n0.496817 0.126937 0.879429 Ba\n0.496817 0.879429 0.496817 Ba\n0.405404 0.405404 0.405404 Ba\n0.274022 0.042404 0.042404 Ba\n0.042404 0.641171 0.042404 Ba\n0.274022 0.042404 0.641171 Ba\n0.405404 0.783789 0.405404 Ba\n0.655727 0.655727 0.655727 Ba\n0.126937 0.496817 0.496817 Ba\n0.032818 0.655727 0.655727 Ba\n0.641171 0.042404 0.042404 Ba\n0.879429 0.126937 0.496817 Ba\n0.496817 0.879429 0.126937 Ba\n0.500000 0.500000 0.500000 Ba\n0.641171 0.274022 0.042404 Ba\n0.042404 0.042404 0.641171 Ba\n0.511950 0.698802 0.894624 Na\n0.267658 0.267658 0.832045 Na\n0.632639 0.267658 0.267658 Na\n0.049316 0.852053 0.049316 Na\n0.081763 0.762910 0.762910 Na\n0.762910 0.081763 0.392418 Na\n0.049316 0.049316 0.852053 Na\n0.832045 0.267658 0.632639 Na\n0.698802 0.894624 0.894624 Na\n0.454963 0.266899 0.639069 Na\n0.267658 0.632639 0.832045 Na\n0.639069 0.266899 0.454963 Na\n0.267658 0.632639 0.267658 Na\n0.639069 0.454963 0.639069 Na\n0.632639 0.832045 0.267658 Na\n0.454963 0.639069 0.639069 Na\n0.081763 0.392418 0.762910 Na\n0.511950 0.894624 0.698802 Na\n0.639069 0.639069 0.454963 Na\n0.894624 0.698802 0.894624 Na\n0.762910 0.762910 0.081763 Na\n0.639069 0.639069 0.266899 Na\n0.639069 0.454963 0.266899 Na\n0.392418 0.762910 0.081763 Na\n0.049316 0.049316 0.049316 Na\n0.840864 0.159136 0.840864 Na\n0.840864 0.159136 0.159136 Na\n0.632639 0.267658 0.832045 Na\n0.267658 0.832045 0.632639 Na\n0.392418 0.762910 0.762910 Na\n0.639069 0.266899 0.639069 Na\n0.840864 0.840864 0.159136 Na\n0.894624 0.894624 0.511950 Na\n0.511950 0.894624 0.894624 Na\n0.762910 0.392418 0.762910 Na\n0.852053 0.049316 0.049316 Na\n0.762910 0.081763 0.762910 Na\n0.159136 0.159136 0.840864 Na\n0.081763 0.762910 0.392418 Na\n0.832045 0.632639 0.267658 Na\n0.894624 0.511950 0.698802 Na\n0.762910 0.392418 0.081763 Na\n0.698802 0.894624 0.511950 Na\n0.832045 0.267658 0.267658 Na\n0.392418 0.081763 0.762910 Na\n0.267658 0.267658 0.632639 Na\n0.698802 0.511950 0.894624 Na\n0.267658 0.832045 0.267658 Na\n0.454963 0.639069 0.266899 Na\n0.266899 0.639069 0.639069 Na\n0.894624 0.511950 0.894624 Na\n0.894624 0.894624 0.698802 Na\n0.159136 0.840864 0.159136 Na\n0.894624 0.698802 0.511950 Na\n0.159136 0.840864 0.840864 Na\n0.266899 0.639069 0.454963 Na\n0.266899 0.454963 0.639069 Na\n0.762910 0.762910 0.392418 Na\n0.181623 0.181623 0.181623 Li\n0.181623 0.181623 0.455131 Li\n0.994094 0.456260 0.274823 Li\n0.387472 0.387472 0.112528 Li\n0.455131 0.181623 0.181623 Li\n0.289396 0.289396 0.131811 Li\n0.112528 0.387472 0.387472 Li\n0.274823 0.274823 0.994094 Li\n0.456260 0.274823 0.994094 Li\n0.274823 0.994094 0.456260 Li\n0.181623 0.455131 0.181623 Li\n0.274823 0.456260 0.274823 Li\n0.274823 0.274823 0.456260 Li\n0.456260 0.274823 0.274823 Li\n0.274823 0.994094 0.274823 Li\n0.131811 0.289396 0.289396 Li\n0.289396 0.131811 0.289396 Li\n0.456260 0.994094 0.274823 Li\n0.387472 0.112528 0.387472 Li\n0.289396 0.289396 0.289396 Li\n0.274823 0.456260 0.994094 Li\n0.112528 0.387472 0.112528 Li\n0.994094 0.274823 0.456260 Li\n0.387472 0.112528 0.112528 Li\n0.994094 0.274823 0.274823 Li\n0.112528 0.112528 0.387472 Li\n",
"nsites": 122,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Li"
],
"chemical_system": "Ba-Li-Na",
"density": 2.1903952929286743,
"density_atomic": 0.023903960329851048,
"volume": 5103.756796636226,
"volume_molar": 25.19306707717217,
"formula_full": "Ba38 Na58 Li26",
"formula_reduced": "Ba19Na29Li13",
"formula_anonymous": "A13B19C29",
"energy": -201.00728663,
"energy_per_atom": -1.6476007100819674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.00728663,
"band_gap": 0.0094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2211337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.395000Z",
"spacegroup": 216
}
]
}