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{
"id": "mp-1366075",
"created_at": "2022-09-04T14:44:18.275413Z",
"structure_string": "Ta16 Co8 O56\n1.0\n16.077574 0.000000 0.000000\n0.000000 6.962783 0.000000\n0.000000 2.609199 11.326526\nTa Co O\n16 8 56\ndirect\n0.852774 0.149010 0.980271 Ta\n0.006022 0.572704 0.679523 Ta\n0.493978 0.572704 0.179523 Ta\n0.993978 0.427296 0.320477 Ta\n0.704399 0.487016 0.803254 Ta\n0.204399 0.512984 0.696746 Ta\n0.295601 0.512984 0.196746 Ta\n0.795601 0.487016 0.303254 Ta\n0.506022 0.427296 0.820477 Ta\n0.138169 0.123856 0.477266 Ta\n0.638169 0.876144 0.022734 Ta\n0.861831 0.876144 0.522734 Ta\n0.352774 0.850990 0.519729 Ta\n0.647226 0.149010 0.480271 Ta\n0.147226 0.850990 0.019729 Ta\n0.361831 0.123856 0.977266 Ta\n0.669252 0.361180 0.086234 Co\n0.169252 0.638820 0.413766 Co\n0.330748 0.638820 0.913766 Co\n0.830748 0.361180 0.586234 Co\n0.755804 0.001663 0.252422 Co\n0.255804 0.998337 0.247578 Co\n0.244196 0.998337 0.747578 Co\n0.744196 0.001663 0.752422 Co\n0.958075 0.233132 0.957750 O\n0.458075 0.766868 0.542250 O\n0.041925 0.766868 0.042250 O\n0.541925 0.233132 0.457750 O\n0.826604 0.010831 0.862112 O\n0.326604 0.989169 0.637888 O\n0.173396 0.989169 0.137888 O\n0.673396 0.010831 0.362112 O\n0.837418 0.014303 0.140257 O\n0.337418 0.985697 0.359743 O\n0.162582 0.985697 0.859743 O\n0.662582 0.014303 0.640257 O\n0.299692 0.348270 0.946696 O\n0.799692 0.651730 0.553304 O\n0.700308 0.651730 0.053304 O\n0.200308 0.348270 0.446696 O\n0.340137 0.994112 0.132306 O\n0.840137 0.005888 0.367694 O\n0.659863 0.005888 0.867694 O\n0.159863 0.994112 0.632306 O\n0.326618 0.940335 0.884538 O\n0.424260 0.618912 0.833119 O\n0.826618 0.059665 0.615462 O\n0.173382 0.940335 0.384538 O\n0.462403 0.294845 0.722491 O\n0.962403 0.705155 0.777509 O\n0.537597 0.705155 0.277509 O\n0.037597 0.294845 0.222491 O\n0.472240 0.219756 0.963538 O\n0.972240 0.780244 0.536462 O\n0.527760 0.780244 0.036462 O\n0.027760 0.219756 0.463538 O\n0.899118 0.549771 0.221703 O\n0.399118 0.450229 0.278297 O\n0.100882 0.450229 0.778297 O\n0.600882 0.549771 0.721703 O\n0.752393 0.311935 0.212879 O\n0.252393 0.688065 0.287121 O\n0.247607 0.688065 0.787121 O\n0.747607 0.311935 0.712879 O\n0.725316 0.360148 0.449503 O\n0.225316 0.639852 0.050497 O\n0.274684 0.639852 0.550497 O\n0.774684 0.360148 0.949503 O\n0.746036 0.732394 0.275629 O\n0.246036 0.267606 0.224371 O\n0.253964 0.267606 0.724371 O\n0.753964 0.732394 0.775629 O\n0.881475 0.409960 0.427697 O\n0.381475 0.590040 0.072303 O\n0.118525 0.590040 0.572303 O\n0.618525 0.409960 0.927697 O\n0.075740 0.618912 0.333119 O\n0.575740 0.381088 0.166881 O\n0.924260 0.381088 0.666881 O\n0.673382 0.059665 0.115462 O\n",
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"elements": [
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"density": 5.582431139461323,
"density_atomic": 0.06309426467330898,
"volume": 1267.9440899141302,
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"formula_full": "Ta16 Co8 O56",
"formula_reduced": "Ta2CoO7",
"formula_anonymous": "AB2C7",
"energy": -710.23565588,
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"updated_at": "2021-11-28T01:36:37.850000Z",
"spacegroup": 14
},
{
"id": "mp-1212445",
"created_at": "2022-09-04T14:47:13.234383Z",
"structure_string": "Hf8 Si16 Mo12\n1.0\n6.584124 0.000000 0.000000\n0.000000 6.762743 0.000000\n0.000000 0.000000 12.596666\nHf Si Mo\n8 16 12\ndirect\n0.993194 0.171940 0.092602 Hf\n0.006806 0.828060 0.907398 Hf\n0.506806 0.671940 0.907398 Hf\n0.006806 0.828060 0.592602 Hf\n0.493194 0.328060 0.092602 Hf\n0.993194 0.171940 0.407398 Hf\n0.493194 0.328060 0.407398 Hf\n0.506806 0.671940 0.592602 Hf\n0.032256 0.121137 0.750000 Si\n0.967744 0.878863 0.250000 Si\n0.467744 0.621137 0.250000 Si\n0.532256 0.378863 0.750000 Si\n0.300769 0.861584 0.750000 Si\n0.699231 0.138416 0.250000 Si\n0.199231 0.361584 0.250000 Si\n0.800769 0.638416 0.750000 Si\n0.167698 0.459478 0.543059 Si\n0.832302 0.540522 0.456941 Si\n0.332302 0.959478 0.456941 Si\n0.832302 0.540522 0.043059 Si\n0.667698 0.040522 0.543059 Si\n0.167698 0.459478 0.956941 Si\n0.667698 0.040522 0.956941 Si\n0.332302 0.959478 0.043059 Si\n0.168378 0.513934 0.750000 Mo\n0.831622 0.486066 0.250000 Mo\n0.331622 0.013934 0.250000 Mo\n0.668378 0.986066 0.750000 Mo\n0.330894 0.164811 0.623429 Mo\n0.669106 0.835189 0.376571 Mo\n0.169106 0.664811 0.376571 Mo\n0.669106 0.835189 0.123429 Mo\n0.830894 0.335189 0.623429 Mo\n0.330894 0.164811 0.876571 Mo\n0.830894 0.335189 0.876571 Mo\n0.169106 0.664811 0.123429 Mo\n",
"nsites": 36,
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"elements": [
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"Si",
"Mo"
],
"chemical_system": "Hf-Mo-Si",
"density": 8.966231082594863,
"density_atomic": 0.0641838850787038,
"volume": 560.8884528547305,
"volume_molar": 9.382636704860586,
"formula_full": "Hf8 Si16 Mo12",
"formula_reduced": "Hf2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -319.60820151,
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"updated_at": "2021-11-28T01:37:58.297000Z",
"spacegroup": 62
},
{
"id": "mp-1245473",
"created_at": "2022-09-04T14:41:31.750648Z",
"structure_string": "Mn36 Ir8 N36\n1.0\n6.553749 0.000000 -0.029144\n0.000000 7.646893 0.000000\n-4.636784 0.000000 16.361520\nMn Ir N\n36 8 36\ndirect\n0.482176 0.864201 0.076871 Mn\n0.517824 0.364201 0.423129 Mn\n0.517824 0.135799 0.923129 Mn\n0.482176 0.635799 0.576871 Mn\n0.615450 0.127202 0.579992 Mn\n0.384550 0.627202 0.920008 Mn\n0.384550 0.872798 0.420008 Mn\n0.615450 0.372798 0.079992 Mn\n0.766259 0.872124 0.723336 Mn\n0.233741 0.372124 0.776664 Mn\n0.233741 0.127876 0.276664 Mn\n0.766259 0.627876 0.223336 Mn\n0.834553 0.308498 0.711533 Mn\n0.165447 0.808498 0.788467 Mn\n0.165447 0.691502 0.288467 Mn\n0.834553 0.191502 0.211533 Mn\n0.692425 0.414236 0.891608 Mn\n0.307575 0.914236 0.608392 Mn\n0.307575 0.585764 0.108392 Mn\n0.692425 0.085764 0.391608 Mn\n0.832461 0.121815 0.852079 Mn\n0.167539 0.621815 0.647921 Mn\n0.167539 0.878185 0.147921 Mn\n0.832461 0.378185 0.352079 Mn\n0.063793 0.134822 0.636616 Mn\n0.936207 0.634822 0.863384 Mn\n0.936207 0.865178 0.363384 Mn\n0.063793 0.365178 0.136616 Mn\n0.307249 0.336723 0.580446 Mn\n0.692751 0.836723 0.919554 Mn\n0.692751 0.663277 0.419554 Mn\n0.307249 0.163277 0.080446 Mn\n0.827418 0.443701 0.569775 Mn\n0.172582 0.943701 0.930225 Mn\n0.172582 0.556299 0.430225 Mn\n0.827418 0.056299 0.069775 Mn\n0.470873 0.147935 0.717442 Ir\n0.529127 0.647935 0.782558 Ir\n0.529127 0.852065 0.282558 Ir\n0.470873 0.352065 0.217443 Ir\n0.842926 0.825203 0.571557 Ir\n0.157074 0.325203 0.928443 Ir\n0.157074 0.174797 0.428443 Ir\n0.842926 0.674797 0.071557 Ir\n0.603331 0.396310 0.614317 N\n0.396669 0.896310 0.885683 N\n0.396669 0.603690 0.385683 N\n0.603331 0.103690 0.114317 N\n0.484838 0.244628 0.825009 N\n0.515162 0.744628 0.674991 N\n0.515162 0.755372 0.174991 N\n0.484838 0.255372 0.325009 N\n0.795664 0.062500 0.956736 N\n0.204336 0.562500 0.543264 N\n0.204336 0.937500 0.043264 N\n0.795664 0.437500 0.456736 N\n0.511846 0.864292 0.539529 N\n0.488154 0.364292 0.960471 N\n0.488154 0.135708 0.460471 N\n0.511846 0.635708 0.039529 N\n0.831944 0.078075 0.677025 N\n0.168056 0.578075 0.822975 N\n0.168056 0.921925 0.322975 N\n0.831944 0.421925 0.177025 N\n0.065157 0.383376 0.661449 N\n0.934843 0.883376 0.838551 N\n0.934843 0.616624 0.338551 N\n0.065157 0.116624 0.161449 N\n0.035994 0.240680 0.812940 N\n0.964006 0.740680 0.687060 N\n0.964006 0.759320 0.187060 N\n0.035994 0.259320 0.312940 N\n0.184174 0.119946 0.546852 N\n0.815826 0.619946 0.953148 N\n0.815826 0.880054 0.453148 N\n0.184174 0.380054 0.046852 N\n0.240812 0.973153 0.708209 N\n0.759188 0.473153 0.791791 N\n0.759188 0.026847 0.291791 N\n0.240812 0.526847 0.208209 N\n",
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"Ir",
"N"
],
"chemical_system": "Ir-Mn-N",
"density": 8.150739102826924,
"density_atomic": 0.09768754180836205,
"volume": 818.937589369784,
"volume_molar": 6.164696796049899,
"formula_full": "Mn36 Ir8 N36",
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"formula_anonymous": "A2B9C9",
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{
"id": "mp-8846",
"created_at": "2022-09-04T14:41:21.891520Z",
"structure_string": "Ba6 Nb10 O30\n1.0\n12.829010 0.000000 0.000000\n0.000000 12.829010 0.000000\n0.000000 0.000000 4.042800\nBa Nb O\n6 10 30\ndirect\n0.332416 0.832416 0.000000 Ba\n0.832416 0.667584 0.000000 Ba\n0.167584 0.332416 0.000000 Ba\n0.667584 0.167584 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.422180 0.287446 0.500000 Nb\n0.577820 0.712554 0.500000 Nb\n0.712554 0.422180 0.500000 Nb\n0.287446 0.577820 0.500000 Nb\n0.787446 0.922180 0.500000 Nb\n0.922180 0.212554 0.500000 Nb\n0.077820 0.787446 0.500000 Nb\n0.212554 0.077820 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.360333 0.431591 0.500000 O\n0.639667 0.568409 0.500000 O\n0.568409 0.360333 0.500000 O\n0.431591 0.639667 0.500000 O\n0.931591 0.860333 0.500000 O\n0.860333 0.068409 0.500000 O\n0.139667 0.931591 0.500000 O\n0.068409 0.139667 0.500000 O\n0.156749 0.492991 0.500000 O\n0.843251 0.507009 0.500000 O\n0.507009 0.156749 0.500000 O\n0.492991 0.843251 0.500000 O\n0.992991 0.656749 0.500000 O\n0.656749 0.007009 0.500000 O\n0.343251 0.992991 0.500000 O\n0.007009 0.343251 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.780057 0.280057 0.500000 O\n0.280057 0.219943 0.500000 O\n0.719943 0.780057 0.500000 O\n0.219943 0.719943 0.500000 O\n0.208260 0.078145 0.000000 O\n0.078145 0.791740 0.000000 O\n0.921855 0.208260 0.000000 O\n0.791740 0.921855 0.000000 O\n0.291740 0.578145 0.000000 O\n0.708260 0.421855 0.000000 O\n0.578145 0.708260 0.000000 O\n0.421855 0.291740 0.000000 O\n",
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{
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"density_atomic": 0.06668466211715558,
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"formula_full": "Sr4 Eu2 Ta2 O12",
"formula_reduced": "Sr2EuTaO6",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -169.34814183,
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"updated_at": "2021-11-28T01:36:27.776000Z",
"spacegroup": 14
},
{
"id": "mp-1216701",
"created_at": "2022-09-04T14:46:24.598919Z",
"structure_string": "U2 Cr2 Ni2\n1.0\n-3.739544 0.004096 -3.455659\n3.739544 -3.455659 0.004096\n-3.739544 -3.455659 0.004096\nU Cr Ni\n2 2 2\ndirect\n0.500000 0.746762 0.753238 U\n0.000000 0.003238 0.996762 U\n0.750000 0.375000 0.875000 Cr\n0.250000 0.375000 0.375000 Cr\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Cr",
"Ni"
],
"chemical_system": "Cr-Ni-U",
"density": 12.967139270052774,
"density_atomic": 0.06718022541376666,
"volume": 89.31199565118565,
"volume_molar": 8.964156822799131,
"formula_full": "U2 Cr2 Ni2",
"formula_reduced": "UCrNi",
"formula_anonymous": "ABC",
"energy": -53.2777592,
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"updated_at": "2021-11-28T01:37:36.532000Z",
"spacegroup": 74
}
]
}