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{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 Mn\n0.499198 0.160398 0.809126 Mn\n0.690874 0.999198 0.160398 Mn\n0.309126 0.499198 0.339602 Mn\n0.809126 0.000802 0.660398 Mn\n0.190874 0.500802 0.839602 Mn\n0.160398 0.690874 0.999198 Mn\n0.339602 0.309126 0.499198 Mn\n0.660398 0.809126 0.000802 Mn\n0.839602 0.190874 0.500802 Mn\n0.999198 0.160398 0.690874 Mn\n0.499198 0.339602 0.309126 Mn\n0.000802 0.660398 0.809126 Mn\n0.500802 0.839602 0.190874 Mn\n0.074916 0.906062 0.745200 V\n0.925084 0.406062 0.754800 V\n0.425084 0.093938 0.245200 V\n0.574916 0.593938 0.254800 V\n0.745200 0.074916 0.906062 V\n0.754800 0.925084 0.406062 V\n0.245200 0.425084 0.093938 V\n0.254800 0.574916 0.593938 V\n0.906062 0.745200 0.074916 V\n0.406062 0.754800 0.925084 V\n0.093938 0.245200 0.425084 V\n0.593938 0.254800 0.574916 V\n0.925084 0.093938 0.254800 V\n0.074916 0.593938 0.245200 V\n0.574916 0.906062 0.754800 V\n0.425084 0.406062 0.745200 V\n0.254800 0.925084 0.093938 V\n0.245200 0.074916 0.593938 V\n0.754800 0.574916 0.906062 V\n0.745200 0.425084 0.406062 V\n0.093938 0.254800 0.925084 V\n0.593938 0.245200 0.074916 V\n0.906062 0.754800 0.574916 V\n0.406062 0.745200 0.425084 V\n0.145275 0.978331 0.830215 O\n0.854725 0.478331 0.669785 O\n0.354725 0.021669 0.330215 O\n0.645275 0.521669 0.169785 O\n0.830215 0.145275 0.978331 O\n0.669785 0.854725 0.478331 O\n0.330215 0.354725 0.021669 O\n0.169785 0.645275 0.521669 O\n0.978331 0.830215 0.145275 O\n0.478331 0.669785 0.854725 O\n0.021669 0.330215 0.354725 O\n0.521669 0.169785 0.645275 O\n0.854725 0.021669 0.169785 O\n0.145275 0.521669 0.330215 O\n0.645275 0.978331 0.669785 O\n0.354725 0.478331 0.830215 O\n0.169785 0.854725 0.021669 O\n0.330215 0.145275 0.521669 O\n0.669785 0.645275 0.978331 O\n0.830215 0.354725 0.478331 O\n0.021669 0.169785 0.854725 O\n0.521669 0.330215 0.145275 O\n0.978331 0.669785 0.645275 O\n0.478331 0.830215 0.354725 O\n0.320200 0.992014 0.672953 O\n0.679800 0.492014 0.827047 O\n0.179800 0.007986 0.172953 O\n0.820200 0.507986 0.327047 O\n0.672953 0.320200 0.992014 O\n0.827047 0.679800 0.492014 O\n0.172953 0.179800 0.007986 O\n0.327047 0.820200 0.507986 O\n0.992014 0.672953 0.320200 O\n0.492014 0.827047 0.679800 O\n0.007986 0.172953 0.179800 O\n0.507986 0.327047 0.820200 O\n0.679800 0.007986 0.327047 O\n0.320200 0.507986 0.172953 O\n0.820200 0.992014 0.827047 O\n0.179800 0.492014 0.672953 O\n0.327047 0.679800 0.007986 O\n0.172953 0.320200 0.507986 O\n0.827047 0.820200 0.992014 O\n0.672953 0.179800 0.492014 O\n0.007986 0.327047 0.679800 O\n0.507986 0.172953 0.320200 O\n0.992014 0.827047 0.820200 O\n0.492014 0.672953 0.179800 O\n0.351329 0.148671 0.851329 O\n0.648671 0.648671 0.648671 O\n0.148671 0.851329 0.351329 O\n0.851329 0.351329 0.148671 O\n0.648671 0.851329 0.148671 O\n0.351329 0.351329 0.351329 O\n0.851329 0.148671 0.648671 O\n0.148671 0.648671 0.851329 O\n0.499332 0.993947 0.830966 O\n0.500668 0.493947 0.669034 O\n0.000668 0.006053 0.330966 O\n0.999332 0.506053 0.169034 O\n0.830966 0.499332 0.993947 O\n0.669034 0.500668 0.493947 O\n0.330966 0.000668 0.006053 O\n0.169034 0.999332 0.506053 O\n0.993947 0.830966 0.499332 O\n0.493947 0.669034 0.500668 O\n0.006053 0.330966 0.000668 O\n0.506053 0.169034 0.999332 O\n0.500668 0.006053 0.169034 O\n0.499332 0.506053 0.330966 O\n0.999332 0.993947 0.669034 O\n0.000668 0.493947 0.830966 O\n0.169034 0.500668 0.006053 O\n0.330966 0.499332 0.506053 O\n0.669034 0.999332 0.993947 O\n0.830966 0.000668 0.493947 O\n0.006053 0.169034 0.500668 O\n0.506053 0.330966 0.499332 O\n0.993947 0.669034 0.999332 O\n0.493947 0.830966 0.000668 O\n0.334298 0.835901 0.843598 O\n0.665702 0.335901 0.656402 O\n0.165702 0.164099 0.343598 O\n0.834298 0.664099 0.156402 O\n0.843598 0.334298 0.835901 O\n0.656402 0.665702 0.335901 O\n0.343598 0.165702 0.164099 O\n0.156402 0.834298 0.664099 O\n0.835901 0.843598 0.334298 O\n0.335901 0.656402 0.665702 O\n0.164099 0.343598 0.165702 O\n0.664099 0.156402 0.834298 O\n0.665702 0.164099 0.156402 O\n0.334298 0.664099 0.343598 O\n0.834298 0.835901 0.656402 O\n0.165702 0.335901 0.843598 O\n0.156402 0.665702 0.164099 O\n0.343598 0.334298 0.664099 O\n0.656402 0.834298 0.835901 O\n0.843598 0.165702 0.335901 O\n0.164099 0.156402 0.665702 O\n0.664099 0.343598 0.334298 O\n0.835901 0.656402 0.834298 O\n0.335901 0.843598 0.165702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"O"
],
"chemical_system": "Ba-Mn-O-V",
"density": 4.137630530036209,
"density_atomic": 0.07732587238735772,
"volume": 2172.623402920274,
"volume_molar": 7.788002351700052,
"formula_full": "Ba4 Mn36 V24 O104",
"formula_reduced": "BaMn9V6O26",
"formula_anonymous": "AB6C9D26",
"energy": -1457.06966174,
"energy_per_atom": -8.673033700833333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.77366174,
"band_gap": 0.0062000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 172.0118432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-582242",
"created_at": "2022-09-04T14:41:59.111339Z",
"structure_string": "La8 Ni4 Br7\n1.0\n2.016230 14.832250 0.000000\n-2.016230 14.832250 0.000000\n0.000000 0.650450 8.767745\nLa Ni Br\n8 4 7\ndirect\n0.210056 0.210056 0.776823 La\n0.012565 0.012565 0.189282 La\n0.597787 0.597787 0.649884 La\n0.402213 0.402213 0.350116 La\n0.373895 0.373895 0.938892 La\n0.789944 0.789944 0.223177 La\n0.987435 0.987435 0.810718 La\n0.626105 0.626105 0.061108 La\n0.459017 0.459017 0.054129 Ni\n0.899657 0.899657 0.134685 Ni\n0.100343 0.100343 0.865315 Ni\n0.540983 0.540983 0.945871 Ni\n0.787595 0.787595 0.868172 Br\n0.212405 0.212405 0.131828 Br\n0.301810 0.301810 0.483356 Br\n0.698190 0.698190 0.516644 Br\n0.500000 0.500000 0.500000 Br\n0.103514 0.103514 0.353918 Br\n0.896486 0.896486 0.646082 Br\n",
"nsites": 19,
"nelements": 3,
"elements": [
"La",
"Ni",
"Br"
],
"chemical_system": "Br-La-Ni",
"density": 6.033339843221485,
"density_atomic": 0.0362316894731196,
"volume": 524.4028163272972,
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"formula_full": "La8 Ni4 Br7",
"formula_reduced": "La8Ni4Br7",
"formula_anonymous": "A4B7C8",
"energy": -100.18591157,
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"updated_at": "2021-11-28T01:35:31.290000Z",
"spacegroup": 12
},
{
"id": "mp-1193519",
"created_at": "2022-09-04T14:42:00.275607Z",
"structure_string": "Li2 U4 Cl6 O16\n1.0\n7.820580 -0.055651 -0.697904\n-1.010995 8.021050 -3.199062\n0.216031 0.093629 8.710233\nLi U Cl O\n2 4 6 16\ndirect\n0.638100 0.191931 0.776296 Li\n0.361900 0.808069 0.223704 Li\n0.186691 0.193297 0.205449 U\n0.813309 0.806703 0.794551 U\n0.629584 0.516369 0.338033 U\n0.370416 0.483631 0.661967 U\n0.446227 0.295793 0.021723 Cl\n0.553773 0.704207 0.978277 Cl\n0.887944 0.970392 0.141037 Cl\n0.112056 0.029608 0.858963 Cl\n0.090230 0.245669 0.520489 Cl\n0.909770 0.754331 0.479511 Cl\n0.307665 0.025869 0.212876 O\n0.692334 0.974131 0.787124 O\n0.070111 0.354063 0.186265 O\n0.929889 0.645937 0.813735 O\n0.747248 0.351809 0.347664 O\n0.252752 0.648191 0.652336 O\n0.505775 0.677018 0.315402 O\n0.494225 0.322982 0.684598 O\n0.385550 0.384059 0.385494 O\n0.614450 0.615941 0.614506 O\n0.718393 0.460727 0.069846 O\n0.281607 0.539273 0.930154 O\n0.871745 0.321262 0.833404 O\n0.128255 0.678738 0.166596 O\n0.567211 0.021057 0.475556 O\n0.432789 0.978943 0.524444 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cl-Li-O-U",
"density": 4.335135183883482,
"density_atomic": 0.05095052366266678,
"volume": 549.5527422913726,
"volume_molar": 11.81958560400947,
"formula_full": "Li2 U4 Cl6 O16",
"formula_reduced": "LiU2Cl3O8",
"formula_anonymous": "AB2C3D8",
"energy": -187.09826468,
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"updated_at": "2021-11-28T01:35:40.270000Z",
"spacegroup": 2
},
{
"id": "mp-21200",
"created_at": "2022-09-04T14:41:59.201441Z",
"structure_string": "Pu1 Ga2\n1.0\n2.311464 -4.003573 0.000000\n2.311464 4.003573 0.000000\n0.000000 0.000000 3.375888\nPu Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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"elements": [
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],
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"density": 10.190615087595182,
"density_atomic": 0.048014050356258116,
"volume": 62.48171061887892,
"volume_molar": 12.542455209082519,
"formula_full": "Pu1 Ga2",
"formula_reduced": "PuGa2",
"formula_anonymous": "AB2",
"energy": -21.57133724,
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"spacegroup": 191
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{
"id": "mp-19758",
"created_at": "2022-09-04T14:42:00.291260Z",
"structure_string": "Sm3 Pb1 C1\n1.0\n5.807830 0.000000 0.000000\n0.000000 5.807830 0.000000\n0.000000 0.000000 5.807830\nSm Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.681599334566553,
"density_atomic": 0.02552279999297784,
"volume": 195.9032708549087,
"volume_molar": 23.595141448653315,
"formula_full": "Sm3 Pb1 C1",
"formula_reduced": "Sm3PbC",
"formula_anonymous": "ABC3",
"energy": -19.19102587,
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"updated_at": "2021-11-28T01:35:32.882000Z",
"spacegroup": 221
},
{
"id": "mp-604429",
"created_at": "2022-09-04T14:41:59.205574Z",
"structure_string": "Na1 Fe3 H6 S2 O14\n1.0\n5.977154 -3.705842 0.000000\n5.977154 3.705842 0.000000\n3.679528 0.000000 5.993389\nNa Fe H S O\n1 3 6 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.717103 0.305888 0.305888 H\n0.282897 0.694112 0.694112 H\n0.694112 0.282897 0.694112 H\n0.305888 0.305888 0.717103 H\n0.694112 0.694112 0.282897 H\n0.305888 0.717103 0.305888 H\n0.687152 0.687152 0.687152 S\n0.312848 0.312848 0.312848 S\n0.257063 0.881543 0.257063 O\n0.173265 0.173265 0.502668 O\n0.881543 0.257063 0.257063 O\n0.826735 0.497332 0.826735 O\n0.742937 0.118457 0.742937 O\n0.118457 0.742937 0.742937 O\n0.401134 0.401134 0.401134 O\n0.497332 0.826735 0.826735 O\n0.742937 0.742937 0.118457 O\n0.257063 0.257063 0.881543 O\n0.598866 0.598866 0.598866 O\n0.826735 0.826735 0.497332 O\n0.502668 0.173265 0.173265 O\n0.173265 0.502668 0.173265 O\n",
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"elements": [
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"O"
],
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"density": 3.0313280819814525,
"density_atomic": 0.09792408931448059,
"volume": 265.5117875694682,
"volume_molar": 6.149805223779061,
"formula_full": "Na1 Fe3 H6 S2 O14",
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"energy": -168.1675612,
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{
"id": "mp-696993",
"created_at": "2022-09-04T14:42:00.328479Z",
"structure_string": "Sn8 H8 S4 O20 F8\n1.0\n13.036867 0.000000 0.000000\n0.000000 7.112598 0.000000\n0.000000 0.123962 7.323917\nSn H S O F\n8 8 4 20 8\ndirect\n0.680971 0.321251 0.154487 Sn\n0.180971 0.678749 0.345513 Sn\n0.319029 0.678749 0.845513 Sn\n0.819029 0.321251 0.654487 Sn\n0.520342 0.239330 0.670432 Sn\n0.020342 0.760670 0.829568 Sn\n0.479658 0.760670 0.329568 Sn\n0.979658 0.239330 0.170432 Sn\n0.681322 0.937908 0.049668 H\n0.181322 0.062092 0.450332 H\n0.318678 0.062092 0.950332 H\n0.818678 0.937908 0.549668 H\n0.736969 0.945159 0.245880 H\n0.236969 0.054841 0.254120 H\n0.263031 0.054841 0.754120 H\n0.763031 0.945159 0.745880 H\n0.418729 0.241725 0.225183 S\n0.918729 0.758275 0.274817 S\n0.581271 0.758275 0.774817 S\n0.081271 0.241725 0.725183 S\n0.320042 0.210913 0.127472 O\n0.820042 0.789087 0.372528 O\n0.679958 0.789087 0.872528 O\n0.179958 0.210913 0.627472 O\n0.437019 0.079374 0.357011 O\n0.937019 0.920626 0.142989 O\n0.562981 0.920626 0.642989 O\n0.062981 0.079374 0.857011 O\n0.503875 0.252010 0.088000 O\n0.003875 0.747990 0.412000 O\n0.496125 0.747990 0.912000 O\n0.996125 0.252010 0.588000 O\n0.415948 0.414076 0.336140 O\n0.915948 0.585924 0.163860 O\n0.584052 0.585924 0.663860 O\n0.084052 0.414076 0.836140 O\n0.683943 0.007616 0.167867 O\n0.183943 0.992384 0.332133 O\n0.316057 0.992384 0.832133 O\n0.816057 0.007616 0.667867 O\n0.861773 0.261837 0.963236 F\n0.361773 0.738163 0.536764 F\n0.138227 0.738163 0.036764 F\n0.638227 0.261837 0.463236 F\n0.837176 0.236429 0.340873 F\n0.337176 0.763571 0.159127 F\n0.162824 0.763571 0.659127 F\n0.662824 0.236429 0.840873 F\n",
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