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{
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{
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{
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"structure_string": "Ba18 Ca6 Mo8 N32\n1.0\n0.000000 -10.124695 -0.005234\n-10.594237 0.000000 0.000000\n0.000000 -0.006236 -12.171252\nBa Ca Mo N\n18 6 8 32\ndirect\n0.622119 0.028559 0.645343 Ba\n0.877881 0.528559 0.354658 Ba\n0.119792 0.960811 0.860371 Ba\n0.380208 0.460811 0.139629 Ba\n0.377412 0.972136 0.354501 Ba\n0.122588 0.472136 0.645499 Ba\n0.880471 0.037321 0.145463 Ba\n0.619529 0.537321 0.854537 Ba\n0.302470 0.769153 0.617826 Ba\n0.197530 0.269153 0.382174 Ba\n0.794837 0.229595 0.885078 Ba\n0.705163 0.729595 0.114922 Ba\n0.694983 0.232226 0.378705 Ba\n0.805017 0.732226 0.621295 Ba\n0.195175 0.766338 0.116604 Ba\n0.304825 0.266338 0.883396 Ba\n0.964200 0.124454 0.609387 Ba\n0.535800 0.624454 0.390613 Ba\n0.467476 0.881818 0.899529 Ca\n0.032524 0.381818 0.100471 Ca\n0.033042 0.879124 0.393524 Ca\n0.466958 0.379124 0.606476 Ca\n0.530154 0.114595 0.101409 Ca\n0.969846 0.614595 0.898591 Ca\n0.298838 0.093678 0.619536 Mo\n0.201162 0.593678 0.380464 Mo\n0.782272 0.900491 0.887016 Mo\n0.717728 0.400491 0.112984 Mo\n0.712682 0.910701 0.375736 Mo\n0.787318 0.410701 0.624264 Mo\n0.214705 0.094239 0.120394 Mo\n0.285295 0.594239 0.879606 Mo\n0.188337 0.990442 0.530547 N\n0.311663 0.490442 0.469453 N\n0.668763 0.000171 0.974658 N\n0.831237 0.500171 0.025342 N\n0.833995 0.012650 0.450544 N\n0.666005 0.512650 0.549456 N\n0.325417 0.993047 0.030654 N\n0.174583 0.493047 0.969346 N\n0.428112 0.169039 0.528479 N\n0.071888 0.669039 0.471521 N\n0.913980 0.822990 0.976229 N\n0.586020 0.322990 0.023771 N\n0.585052 0.850742 0.476700 N\n0.914948 0.350742 0.523300 N\n0.085679 0.170779 0.029631 N\n0.414321 0.670779 0.970369 N\n0.376818 0.986840 0.726238 N\n0.123182 0.486840 0.273762 N\n0.867903 0.007972 0.787771 N\n0.632097 0.507972 0.212229 N\n0.627199 0.013154 0.270253 N\n0.872801 0.513154 0.729747 N\n0.128997 0.988736 0.224398 N\n0.371003 0.488736 0.775602 N\n0.195907 0.217422 0.689302 N\n0.304093 0.717422 0.310698 N\n0.671501 0.788408 0.810628 N\n0.828499 0.288408 0.189372 N\n0.813064 0.782225 0.309859 N\n0.686936 0.282225 0.690141 N\n0.326595 0.210141 0.191895 N\n0.173405 0.710141 0.808105 N\n",
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"elements": [
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"Mo",
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],
"chemical_system": "Ba-Ca-Mo-N",
"density": 4.996243284849204,
"density_atomic": 0.049022245577511114,
"volume": 1305.529749729782,
"volume_molar": 12.284506123813,
"formula_full": "Ba18 Ca6 Mo8 N32",
"formula_reduced": "Ba9Ca3(MoN4)4",
"formula_anonymous": "A3B4C9D16",
"energy": -468.79406326,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.24206326,
"band_gap": 2.3264,
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"total_magnetization": 0.006135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.157000Z",
"spacegroup": 4
},
{
"id": "mp-768399",
"created_at": "2022-09-04T14:42:49.799028Z",
"structure_string": "Ba6 Y4 Br24\n1.0\n7.938277 5.444197 0.000000\n-7.938277 5.444197 0.000000\n0.000000 5.082080 15.104359\nBa Y Br\n6 4 24\ndirect\n0.552630 0.779121 0.926664 Ba\n0.137786 0.862214 0.750000 Ba\n0.779121 0.552630 0.426664 Ba\n0.220879 0.447370 0.573336 Ba\n0.862214 0.137786 0.250000 Ba\n0.447370 0.220879 0.073336 Ba\n0.668798 0.935157 0.596923 Y\n0.935157 0.668798 0.096923 Y\n0.064843 0.331202 0.903077 Y\n0.331202 0.064843 0.403077 Y\n0.173549 0.632095 0.926761 Br\n0.503303 0.997102 0.745229 Br\n0.784429 0.825786 0.731083 Br\n0.632095 0.173549 0.426761 Br\n0.997102 0.503303 0.245229 Br\n0.153468 0.072644 0.559910 Br\n0.412051 0.427981 0.895607 Br\n0.738982 0.135149 0.934158 Br\n0.825786 0.784429 0.231083 Br\n0.864851 0.261018 0.565842 Br\n0.572019 0.587949 0.604393 Br\n0.927356 0.846532 0.940090 Br\n0.072644 0.153468 0.059910 Br\n0.427981 0.412051 0.395607 Br\n0.135149 0.738982 0.434158 Br\n0.174214 0.215571 0.768917 Br\n0.261018 0.864851 0.065842 Br\n0.587949 0.572019 0.104393 Br\n0.846532 0.927356 0.440090 Br\n0.002898 0.496697 0.754771 Br\n0.367905 0.826451 0.573239 Br\n0.215571 0.174214 0.268917 Br\n0.496697 0.002898 0.254771 Br\n0.826451 0.367905 0.073239 Br\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.9394662648741123,
"density_atomic": 0.026042731949845542,
"volume": 1305.5465941698812,
"volume_molar": 23.124074584793,
"formula_full": "Ba6 Y4 Br24",
"formula_reduced": "Ba3Y2Br12",
"formula_anonymous": "A2B3C12",
"energy": -157.76848359000002,
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"updated_at": "2021-11-28T01:35:53.277000Z",
"spacegroup": 15
},
{
"id": "mp-1212054",
"created_at": "2022-09-04T14:43:19.958532Z",
"structure_string": "K12 Pr4 Cl24\n1.0\n0.000000 -7.934262 0.000000\n-12.653491 0.000000 4.497046\n-0.169299 0.000000 -12.944414\nK Pr Cl\n12 4 24\ndirect\n0.439032 0.686390 0.732524 K\n0.560968 0.313610 0.267476 K\n0.939032 0.313610 0.767476 K\n0.060968 0.686390 0.232524 K\n0.965217 0.900630 0.641285 K\n0.034783 0.099370 0.358715 K\n0.465217 0.099370 0.858715 K\n0.534783 0.900630 0.141285 K\n0.933319 0.678916 0.887418 K\n0.066681 0.321084 0.112582 K\n0.433319 0.321084 0.612582 K\n0.566681 0.678916 0.387418 K\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.501025 0.884008 0.637911 Cl\n0.498975 0.115992 0.362089 Cl\n0.001025 0.115992 0.862089 Cl\n0.998975 0.884008 0.137911 Cl\n0.284640 0.659828 0.998024 Cl\n0.715360 0.340172 0.001976 Cl\n0.784640 0.340172 0.501976 Cl\n0.215360 0.659828 0.498024 Cl\n0.781536 0.659838 0.607333 Cl\n0.218464 0.340162 0.392667 Cl\n0.281536 0.340162 0.892667 Cl\n0.718464 0.659838 0.107333 Cl\n0.647353 0.501180 0.804405 Cl\n0.352647 0.498820 0.195595 Cl\n0.147353 0.498820 0.695595 Cl\n0.852647 0.501180 0.304405 Cl\n0.168288 0.851886 0.835224 Cl\n0.831712 0.148114 0.164776 Cl\n0.668288 0.148114 0.664776 Cl\n0.331712 0.851886 0.335224 Cl\n0.703677 0.894186 0.912183 Cl\n0.296323 0.105814 0.087817 Cl\n0.203677 0.105814 0.587817 Cl\n0.796323 0.894186 0.412183 Cl\n",
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"elements": [
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"Cl"
],
"chemical_system": "Cl-K-Pr",
"density": 2.395760549880674,
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"volume": 1305.6095619884998,
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"formula_full": "K12 Pr4 Cl24",
"formula_reduced": "K3PrCl6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:15.376000Z",
"spacegroup": 14
}
]
}