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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 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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 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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",
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"elements": [
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],
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"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,
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"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-1178963",
"created_at": "2022-09-04T14:42:00.596646Z",
"structure_string": "Ti1 F3\n1.0\n2.267794 -3.317465 0.000000\n2.267794 3.317465 0.000000\n-2.585193 0.000000 3.076563\nTi F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
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"volume": 46.29198033748813,
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"formula_full": "Ti1 F3",
"formula_reduced": "TiF3",
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"energy": -25.93072496,
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"updated_at": "2021-11-28T01:35:33.379000Z",
"spacegroup": 166
},
{
"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",
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"elements": [
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],
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"density": 4.335135183883482,
"density_atomic": 0.05095052366266678,
"volume": 549.5527422913726,
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"formula_full": "Li2 U4 Cl6 O16",
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"updated_at": "2021-11-28T01:35:40.270000Z",
"spacegroup": 2
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{
"id": "mp-1218581",
"created_at": "2022-09-04T14:42:00.279642Z",
"structure_string": "Sr1 Ca3 V4 O12\n1.0\n-5.389778 -0.000030 0.002998\n0.003106 0.000080 -5.418547\n-0.000046 -7.847159 0.000110\nSr Ca V O\n1 3 4 12\ndirect\n0.519355 0.503344 0.750015 Sr\n0.029205 0.001539 0.749974 Ca\n0.469822 0.498448 0.249978 Ca\n0.972288 0.996856 0.250018 Ca\n0.999044 0.499767 0.497003 V\n0.500200 0.998138 0.497459 V\n0.999093 0.499752 0.003018 V\n0.500149 0.998138 0.002509 V\n0.004532 0.435805 0.749998 O\n0.472185 0.043055 0.750017 O\n0.001220 0.564327 0.250009 O\n0.526449 0.935596 0.249992 O\n0.278086 0.706266 0.983986 O\n0.278074 0.706270 0.516118 O\n0.784116 0.802394 0.533919 O\n0.784104 0.802361 0.965996 O\n0.719062 0.299269 0.470369 O\n0.719012 0.299252 0.029493 O\n0.222001 0.204711 0.037430 O\n0.222005 0.204711 0.462700 O\n",
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"density_atomic": 0.08726979578541144,
"volume": 229.17436462413866,
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"formula_full": "Sr1 Ca3 V4 O12",
"formula_reduced": "SrCa3V4O12",
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{
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"volume": 195.9032708549087,
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"formula_full": "Sm3 Pb1 C1",
"formula_reduced": "Sm3PbC",
"formula_anonymous": "ABC3",
"energy": -19.19102587,
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{
"id": "mp-1209083",
"created_at": "2022-09-04T14:42:00.302473Z",
"structure_string": "Sr6 Li3 Si3 O12\n1.0\n2.991099 -5.180736 0.000000\n2.991099 5.180736 0.000000\n0.000000 0.000000 13.597281\nSr Li Si O\n6 3 3 12\ndirect\n0.182150 0.522589 0.932256 Sr\n0.477411 0.659561 0.265590 Sr\n0.522589 0.182150 0.067744 Sr\n0.340439 0.817850 0.598923 Sr\n0.659561 0.477411 0.734410 Sr\n0.817850 0.340439 0.401077 Sr\n0.740021 0.000000 0.833333 Li\n0.000000 0.740021 0.166667 Li\n0.259979 0.259979 0.500000 Li\n0.199546 0.000000 0.333333 Si\n0.000000 0.199546 0.666667 Si\n0.800454 0.800454 0.000000 Si\n0.261056 0.181340 0.642206 O\n0.818660 0.079716 0.975540 O\n0.181340 0.261056 0.357794 O\n0.920284 0.738944 0.308873 O\n0.079716 0.818660 0.024460 O\n0.738944 0.920284 0.691127 O\n0.965394 0.350076 0.569794 O\n0.649924 0.615319 0.903128 O\n0.350076 0.965394 0.430206 O\n0.384681 0.034606 0.236461 O\n0.615319 0.649924 0.096872 O\n0.034606 0.384681 0.763539 O\n",
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"elements": [
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"formula_full": "Sr6 Li3 Si3 O12",
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{
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"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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