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{
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{
"id": "mp-1244989",
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"spacegroup": 1
},
{
"id": "mp-1201400",
"created_at": "2022-09-04T14:40:11.479384Z",
"structure_string": "Ba8 Si8 S48 O168\n1.0\n0.000000 -13.774874 0.000000\n-15.574684 0.000000 0.000000\n0.000000 0.000000 -16.756349\nBa Si S O\n8 8 48 168\ndirect\n0.760010 0.701241 0.992520 Ba\n0.739990 0.201241 0.007480 Ba\n0.260010 0.298759 0.507480 Ba\n0.239990 0.798759 0.492520 Ba\n0.239990 0.298759 0.007480 Ba\n0.260010 0.798759 0.992520 Ba\n0.739990 0.701241 0.492520 Ba\n0.760010 0.201241 0.507480 Ba\n0.873673 0.895441 0.748567 Si\n0.626327 0.395441 0.251433 Si\n0.373673 0.104559 0.751433 Si\n0.126327 0.604559 0.248567 Si\n0.126327 0.104559 0.251433 Si\n0.373673 0.604559 0.748567 Si\n0.626327 0.895441 0.248567 Si\n0.873673 0.395441 0.751433 Si\n0.976265 0.865155 0.906716 S\n0.523735 0.365155 0.093284 S\n0.476265 0.134845 0.593284 S\n0.023735 0.634845 0.406716 S\n0.023735 0.134845 0.093284 S\n0.476265 0.634845 0.906716 S\n0.523735 0.865155 0.406716 S\n0.976265 0.365155 0.593284 S\n0.742359 0.738842 0.753178 S\n0.757641 0.238842 0.246822 S\n0.242359 0.261158 0.746822 S\n0.257641 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"formula_full": "Ba8 Si8 S48 O168",
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"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
},
{
"id": "mp-682548",
"created_at": "2022-09-04T14:39:32.751777Z",
"structure_string": "Cs5 Te3 H4 N1 Cl18\n1.0\n3.760976 -6.514201 0.000000\n3.760976 6.514201 0.000000\n0.000000 0.000000 18.426694\nCs Te H N Cl\n5 3 4 1 18\ndirect\n0.333333 0.666667 0.916764 Cs\n0.000000 0.000000 0.583326 Cs\n0.666667 0.333333 0.249910 Cs\n0.666667 0.333333 0.750002 Cs\n0.333333 0.666667 0.416653 Cs\n0.666667 0.333333 0.000287 Te\n0.333333 0.666667 0.666674 Te\n0.000000 0.000000 0.333037 Te\n0.075059 0.150118 0.102099 H\n0.849882 0.924941 0.102099 H\n0.000000 0.000000 0.026838 H\n0.075059 0.924941 0.102099 H\n0.000000 0.000000 0.083558 N\n0.828434 0.171566 0.919630 Cl\n0.171939 0.343878 0.747363 Cl\n0.656122 0.828061 0.747363 Cl\n0.343133 0.171566 0.919630 Cl\n0.838669 0.677338 0.413962 Cl\n0.494727 0.505273 0.585970 Cl\n0.171939 0.828061 0.747363 Cl\n0.828434 0.656867 0.919630 Cl\n0.322662 0.161331 0.413962 Cl\n0.010547 0.505273 0.585970 Cl\n0.504983 0.009967 0.080880 Cl\n0.161251 0.838749 0.252190 Cl\n0.838669 0.161331 0.413962 Cl\n0.494727 0.989453 0.585970 Cl\n0.990033 0.495017 0.080880 Cl\n0.677498 0.838749 0.252190 Cl\n0.504983 0.495017 0.080880 Cl\n0.161251 0.322502 0.252190 Cl\n",
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],
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"formula_full": "Cs5 Te3 H4 N1 Cl18",
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{
"id": "mp-755287",
"created_at": "2022-09-04T14:39:07.791412Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.395370 -4.818791 0.000000\n3.395370 4.818791 0.000000\n0.000000 0.000000 3.422728\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.253219 0.746781 0.000000 O\n0.745589 0.745589 0.500000 O\n0.254411 0.254411 0.500000 O\n0.746781 0.253219 0.000000 O\n",
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"formula_full": "Ca3 Cd1 O4",
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"structure_string": "Cs8 B40 O64\n1.0\n8.126630 0.000000 0.000000\n0.000000 12.304909 0.000000\n0.000000 0.000000 15.171168\nCs B O\n8 40 64\ndirect\n0.045539 0.212553 0.623107 Cs\n0.545539 0.212553 0.876893 Cs\n0.545539 0.287447 0.376893 Cs\n0.454461 0.787447 0.123107 Cs\n0.045539 0.287447 0.123107 Cs\n0.954461 0.712553 0.876893 Cs\n0.454461 0.712553 0.623107 Cs\n0.954461 0.787447 0.376893 Cs\n0.970063 0.730950 0.625071 B\n0.512884 0.964724 0.337434 B\n0.449995 0.905568 0.793348 B\n0.949995 0.594432 0.206652 B\n0.487116 0.464724 0.162566 B\n0.619495 0.899832 0.922061 B\n0.487116 0.035276 0.662566 B\n0.119495 0.899832 0.577939 B\n0.987116 0.464724 0.337434 B\n0.677078 0.080089 0.547189 B\n0.880505 0.100168 0.422061 B\n0.470063 0.730950 0.874929 B\n0.970063 0.769050 0.125071 B\n0.012884 0.535276 0.662566 B\n0.949995 0.905568 0.706652 B\n0.550005 0.094432 0.206652 B\n0.822922 0.919911 0.047189 B\n0.987116 0.035276 0.837434 B\n0.119495 0.600168 0.077939 B\n0.529937 0.230950 0.625071 B\n0.322922 0.919911 0.452811 B\n0.050005 0.094432 0.293348 B\n0.677078 0.419911 0.047189 B\n0.822922 0.580089 0.547189 B\n0.029937 0.230950 0.874929 B\n0.380505 0.100168 0.077939 B\n0.529937 0.269050 0.125071 B\n0.050005 0.405568 0.793348 B\n0.619495 0.600168 0.422061 B\n0.012884 0.964724 0.162566 B\n0.550005 0.405568 0.706652 B\n0.029937 0.269050 0.374929 B\n0.512884 0.535276 0.837434 B\n0.322922 0.580089 0.952811 B\n0.380505 0.399832 0.577939 B\n0.880505 0.399832 0.922061 B\n0.177078 0.080089 0.952811 B\n0.177078 0.419911 0.452811 B\n0.470063 0.769050 0.374929 B\n0.449995 0.594432 0.293348 B\n0.218320 0.543163 0.019115 O\n0.946599 0.141215 0.826371 O\n0.097850 0.499041 0.402457 O\n0.946599 0.358785 0.326371 O\n0.155439 0.312488 0.436052 O\n0.844561 0.687512 0.563948 O\n0.446599 0.141215 0.673629 O\n0.952877 0.038961 0.354954 O\n0.446599 0.358785 0.173629 O\n0.344561 0.812488 0.436052 O\n0.281680 0.043163 0.019115 O\n0.416787 0.546042 0.213634 O\n0.593579 0.791181 0.928143 O\n0.083213 0.046042 0.213634 O\n0.553401 0.641215 0.826371 O\n0.093579 0.708819 0.071857 O\n0.402150 0.999041 0.402457 O\n0.593579 0.708819 0.428143 O\n0.106635 0.303414 0.809000 O\n0.053401 0.641215 0.673629 O\n0.606635 0.303414 0.691000 O\n0.053401 0.858785 0.173629 O\n0.916787 0.546042 0.286366 O\n0.902150 0.500959 0.597543 O\n0.597850 0.000959 0.597543 O\n0.393365 0.696586 0.309000 O\n0.553401 0.858785 0.326371 O\n0.344561 0.687512 0.936052 O\n0.547123 0.538961 0.354954 O\n0.844561 0.812488 0.063948 O\n0.583213 0.453958 0.786366 O\n0.047123 0.961039 0.645046 O\n0.083213 0.453958 0.713634 O\n0.906421 0.208819 0.428143 O\n0.655439 0.187512 0.563948 O\n0.406421 0.291181 0.571857 O\n0.781680 0.456837 0.980885 O\n0.906421 0.291181 0.928143 O\n0.597850 0.499041 0.097543 O\n0.781680 0.043163 0.480885 O\n0.902150 0.999041 0.097543 O\n0.452877 0.461039 0.645046 O\n0.718320 0.956837 0.980885 O\n0.406421 0.208819 0.071857 O\n0.718320 0.543163 0.480885 O\n0.093579 0.791181 0.571857 O\n0.893365 0.696586 0.191000 O\n0.416787 0.953958 0.713634 O\n0.547123 0.961039 0.854954 O\n0.655439 0.312488 0.063948 O\n0.583213 0.046042 0.286366 O\n0.606635 0.196586 0.191000 O\n0.047123 0.538961 0.145046 O\n0.893365 0.803414 0.691000 O\n0.281680 0.456837 0.519115 O\n0.402150 0.500959 0.902457 O\n0.155439 0.187512 0.936052 O\n0.106635 0.196586 0.309000 O\n0.097850 0.000959 0.902457 O\n0.393365 0.803414 0.809000 O\n0.916787 0.953958 0.786366 O\n0.952877 0.461039 0.854954 O\n0.452877 0.038961 0.145046 O\n0.218320 0.956837 0.519115 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 2.7579131127301357,
"density_atomic": 0.07382613146949611,
"volume": 1517.078001659572,
"volume_molar": 8.1571939909763,
"formula_full": "Cs8 B40 O64",
"formula_reduced": "CsB5O8",
"formula_anonymous": "AB5C8",
"energy": -908.52683544,
"energy_per_atom": -8.111846745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.55883544,
"band_gap": 5.9417,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.525000Z",
"spacegroup": 61
},
{
"id": "mp-1305171",
"created_at": "2022-09-04T14:40:55.457645Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n-0.129902 -6.346893 3.930870\n6.975332 -0.940187 3.871212\n-4.667211 4.197239 4.005710\nLi Mn C O\n4 4 8 24\ndirect\n0.500692 0.999853 0.499931 Li\n0.750191 0.499883 0.749962 Li\n0.000410 0.999949 0.999836 Li\n0.250154 0.499898 0.249944 Li\n0.250008 0.499822 0.749926 Mn\n0.500188 0.999986 0.000466 Mn\n0.749661 0.500067 0.250001 Mn\n0.000275 0.999715 0.500067 Mn\n0.392506 0.743231 0.124930 C\n0.630016 0.248637 0.365083 C\n0.892548 0.743189 0.624966 C\n0.129988 0.248531 0.864915 C\n0.107223 0.256913 0.374956 C\n0.369990 0.751484 0.635213 C\n0.607333 0.256891 0.874996 C\n0.869952 0.751434 0.135070 C\n0.464179 0.262115 0.744386 O\n0.748647 0.751410 0.990362 O\n0.964046 0.262261 0.244426 O\n0.248763 0.751429 0.490421 O\n0.070521 0.387289 0.793281 O\n0.329827 0.886740 0.060224 O\n0.570395 0.387344 0.293368 O\n0.829815 0.886699 0.560143 O\n0.309551 0.616665 0.062583 O\n0.556720 0.110636 0.286950 O\n0.809505 0.616694 0.562628 O\n0.056716 0.110582 0.786728 O\n0.190258 0.383504 0.437513 O\n0.443481 0.889282 0.713623 O\n0.690288 0.383457 0.937493 O\n0.943482 0.889194 0.213382 O\n0.429322 0.612621 0.706623 O\n0.669953 0.113221 0.939525 O\n0.929260 0.612608 0.206553 O\n0.169899 0.113207 0.439412 O\n0.035851 0.737927 0.755327 O\n0.251234 0.248803 0.009681 O\n0.535832 0.737966 0.255383 O\n0.751322 0.248865 0.509724 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.078581196035803,
"density_atomic": 0.10192397405256626,
"volume": 392.44937583939185,
"volume_molar": 5.908463456197402,
"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -316.12493904,
"energy_per_atom": -7.903123476,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.851000Z",
"spacegroup": 2
}
]
}