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{
"id": "mp-1224758",
"created_at": "2022-09-04T14:40:31.875673Z",
"structure_string": "Fe23 B3 C3\n1.0\n6.448245 -3.723916 0.000000\n6.448245 3.723916 0.000000\n4.297652 0.000000 6.080922\nFe B C\n23 3 3\ndirect\n0.000395 0.344807 0.000395 Fe\n0.344807 0.000395 0.000395 Fe\n0.000395 0.000395 0.344807 Fe\n0.341039 0.996299 0.659503 Fe\n0.996299 0.341039 0.659503 Fe\n0.000208 0.000208 0.663308 Fe\n0.659503 0.996299 0.341039 Fe\n0.663308 0.000208 0.000208 Fe\n0.659503 0.341039 0.996299 Fe\n0.000208 0.663308 0.000208 Fe\n0.996299 0.659503 0.341039 Fe\n0.341039 0.659503 0.996299 Fe\n0.380446 0.380446 0.380446 Fe\n0.384605 0.384605 0.850632 Fe\n0.850632 0.384605 0.384605 Fe\n0.384605 0.850632 0.384605 Fe\n0.615856 0.615856 0.615856 Fe\n0.619874 0.619874 0.145571 Fe\n0.145571 0.619874 0.619874 Fe\n0.619874 0.145571 0.619874 Fe\n0.004090 0.004090 0.004090 Fe\n0.248929 0.248929 0.248929 Fe\n0.749169 0.749169 0.749169 Fe\n0.275127 0.723503 0.275127 B\n0.723503 0.275127 0.275127 B\n0.275127 0.275127 0.723503 B\n0.721223 0.277141 0.721223 C\n0.277141 0.721223 0.721223 C\n0.721223 0.721223 0.277141 C\n",
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{
"id": "mp-865867",
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"structure_string": "Li2 Y1 Tl1\n1.0\n0.000000 3.434304 3.434304\n3.434304 0.000000 3.434304\n3.434304 3.434304 0.000000\nLi Y Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n",
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"formula_full": "Li2 Y1 Tl1",
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"spacegroup": 225
},
{
"id": "mp-8686",
"created_at": "2022-09-04T14:40:31.883032Z",
"structure_string": "Na12 As4 Se12\n1.0\n9.007270 0.000000 0.000000\n0.000000 9.007270 0.000000\n0.000000 0.000000 9.007270\nNa As Se\n12 4 12\ndirect\n0.821250 0.178750 0.678750 Na\n0.678750 0.821250 0.178750 Na\n0.178750 0.678750 0.821250 Na\n0.321250 0.321250 0.321250 Na\n0.186649 0.313351 0.686649 Na\n0.313351 0.686649 0.186649 Na\n0.686649 0.186649 0.313351 Na\n0.813351 0.813351 0.813351 Na\n0.413683 0.086317 0.913683 Na\n0.086317 0.913683 0.413683 Na\n0.913683 0.413683 0.086317 Na\n0.586317 0.586317 0.586317 Na\n0.028725 0.028725 0.028725 As\n0.471275 0.971275 0.528725 As\n0.971275 0.528725 0.471275 As\n0.528725 0.471275 0.971275 As\n0.272447 0.389589 0.999720 Se\n0.772447 0.110411 0.000280 Se\n0.727553 0.889589 0.500280 Se\n0.110411 0.000280 0.772447 Se\n0.500280 0.727553 0.889589 Se\n0.000280 0.772447 0.110411 Se\n0.389589 0.999720 0.272447 Se\n0.999720 0.272447 0.389589 Se\n0.889589 0.500280 0.727553 Se\n0.610411 0.499720 0.227553 Se\n0.499720 0.227553 0.610411 Se\n0.227553 0.610411 0.499720 Se\n",
"nsites": 28,
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"elements": [
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],
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"volume": 730.7680374125406,
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"formula_full": "Na12 As4 Se12",
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"energy": -104.48847284,
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"spacegroup": 198
},
{
"id": "mp-1185119",
"created_at": "2022-09-04T14:40:31.928720Z",
"structure_string": "K3 Rb1\n1.0\n-3.302089 3.302089 7.130011\n3.302089 -3.302089 7.130011\n3.302089 3.302089 -7.130011\nK Rb\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Rb\n",
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"elements": [
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"density": 1.0827032066049205,
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"volume": 310.97662087386453,
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"formula_full": "K3 Rb1",
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"spacegroup": 139
},
{
"id": "mp-1178047",
"created_at": "2022-09-04T14:40:31.964500Z",
"structure_string": "Li4 Cr6 W2 O16\n1.0\n3.012372 -5.210901 0.008812\n9.132567 1.783958 5.009082\n-2.990362 1.741419 4.924946\nLi Cr W O\n4 6 2 16\ndirect\n0.873281 0.194480 0.934484 Li\n0.873102 0.694635 0.438028 Li\n0.126720 0.305523 0.565514 Li\n0.126898 0.805370 0.061974 Li\n0.498487 0.499203 0.996799 Cr\n0.501511 0.000797 0.503204 Cr\n0.000126 0.499880 0.994623 Cr\n0.999881 0.000115 0.505394 Cr\n0.502577 0.499438 0.498915 Cr\n0.497423 0.000561 0.001077 Cr\n0.500001 0.249999 0.249996 W\n0.500003 0.749995 0.750002 W\n0.737055 0.397999 0.867874 O\n0.735984 0.898829 0.370992 O\n0.262940 0.102005 0.632122 O\n0.264019 0.601171 0.129010 O\n0.732425 0.624987 0.086578 O\n0.737572 0.119078 0.597871 O\n0.286000 0.619914 0.636967 O\n0.284365 0.120641 0.145005 O\n0.733728 0.619889 0.637374 O\n0.731213 0.125528 0.144994 O\n0.266271 0.880111 0.862626 O\n0.268786 0.374475 0.355003 O\n0.713991 0.880084 0.863031 O\n0.715637 0.379361 0.354994 O\n0.267583 0.875011 0.413429 O\n0.262421 0.380924 0.902123 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 5.114332668062723,
"density_atomic": 0.08951304007045194,
"volume": 312.8035868065969,
"volume_molar": 6.727668678507878,
"formula_full": "Li4 Cr6 W2 O16",
"formula_reduced": "Li2Cr3WO8",
"formula_anonymous": "AB2C3D8",
"energy": -236.03582614,
"energy_per_atom": -8.429850933571428,
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"spacegroup": 166
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{
"id": "mp-1009080",
"created_at": "2022-09-04T14:40:31.976743Z",
"structure_string": "Ho1 Cd2\n1.0\n2.714855 -4.702267 0.000000\n2.714855 4.702267 0.000000\n0.000000 0.000000 3.244331\nHo Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.951257 Cd\n0.333333 0.666667 0.048743 Cd\n",
"nsites": 3,
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"density": 7.813196202984641,
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"volume": 82.83408439311359,
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"formula_full": "Ho1 Cd2",
"formula_reduced": "HoCd2",
"formula_anonymous": "AB2",
"energy": -6.050043820000001,
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"spacegroup": 164
},
{
"id": "mp-1079170",
"created_at": "2022-09-04T14:40:32.476279Z",
"structure_string": "Na1 Zn1 Br3 O5\n1.0\n6.449958 -3.237085 0.000000\n6.449958 3.237085 0.000000\n4.825339 0.000000 5.366262\nNa Zn Br O\n1 1 3 5\ndirect\n0.448832 0.448832 0.448832 Na\n0.988412 0.988412 0.988412 Zn\n0.613192 0.334800 0.978007 Br\n0.978007 0.613192 0.334800 Br\n0.334800 0.978007 0.613192 Br\n0.938816 0.116700 0.356055 O\n0.356055 0.938816 0.116700 O\n0.116700 0.356055 0.938816 O\n0.153680 0.153680 0.153680 O\n0.712407 0.712407 0.712407 O\n",
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"elements": [
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"density": 3.024204127541833,
"density_atomic": 0.04462591580026598,
"volume": 224.085037151,
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"formula_full": "Na1 Zn1 Br3 O5",
"formula_reduced": "NaZnBr3O5",
"formula_anonymous": "ABC3D5",
"energy": -31.28607262,
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"updated_at": "2021-11-28T01:35:05.028000Z",
"spacegroup": 146
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{
"id": "mp-1227410",
"created_at": "2022-09-04T14:40:31.901281Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-0.139095 -5.564133 0.000021\n-5.556763 -0.135308 0.000024\n0.000030 0.000031 -7.593809\nCa La Mn O\n2 2 4 12\ndirect\n0.462401 0.987968 0.749972 Ca\n0.537582 0.012122 0.249979 Ca\n0.969113 0.501810 0.749985 La\n0.030870 0.498112 0.249991 La\n0.500040 0.500046 0.000038 Mn\n0.000282 0.999963 0.000022 Mn\n0.499978 0.499991 0.500096 Mn\n0.000047 0.999977 0.499954 Mn\n0.022842 0.063947 0.749994 O\n0.977116 0.936011 0.249992 O\n0.508487 0.411783 0.750010 O\n0.491373 0.588299 0.250013 O\n0.710043 0.764667 0.543238 O\n0.289920 0.235342 0.043263 O\n0.289873 0.235364 0.456729 O\n0.710063 0.764689 0.956733 O\n0.784891 0.288666 0.464750 O\n0.215075 0.711272 0.964769 O\n0.215024 0.711359 0.535234 O\n0.784981 0.288611 0.035237 O\n",
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{
"id": "mp-26563",
"created_at": "2022-09-04T14:40:31.902516Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n-6.363990 0.000000 0.000000\n-0.902237 -6.361552 0.000000\n-2.693440 -0.277591 6.407176\nLi Fe P O\n2 2 4 14\ndirect\n0.706712 0.003287 0.835371 Li\n0.293288 0.996713 0.164629 Li\n0.098804 0.649005 0.775758 Fe\n0.901196 0.350995 0.224242 Fe\n0.343265 0.387866 0.357947 P\n0.656735 0.612134 0.642053 P\n0.213312 0.135812 0.770557 P\n0.786688 0.864188 0.229443 P\n0.223464 0.590934 0.470736 O\n0.611228 0.947282 0.138501 O\n0.388772 0.052718 0.861499 O\n0.936925 0.030446 0.238949 O\n0.352429 0.206867 0.532561 O\n0.215543 0.306939 0.238447 O\n0.053189 0.333389 0.880365 O\n0.647571 0.793133 0.467439 O\n0.776536 0.409066 0.529264 O\n0.594581 0.401256 0.216701 O\n0.405419 0.598744 0.783299 O\n0.946811 0.666611 0.119635 O\n0.784457 0.693061 0.761553 O\n0.063075 0.969554 0.761051 O\n",
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"volume": 259.39358050724235,
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"formula_full": "Li2 Fe2 P4 O14",
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{
"id": "mp-1218037",
"created_at": "2022-09-04T14:40:31.904014Z",
"structure_string": "Ta3 Fe8 Si1\n1.0\n2.381085 -4.124160 0.000000\n2.381085 4.124160 0.000000\n0.000000 0.000000 7.769909\nTa Fe Si\n3 8 1\ndirect\n0.000000 0.000000 0.442262 Ta\n0.000000 0.000000 0.066314 Ta\n0.666667 0.333333 0.917401 Ta\n0.333333 0.666667 0.502063 Fe\n0.333333 0.666667 0.007912 Fe\n0.164693 0.835307 0.749326 Fe\n0.670613 0.835307 0.749326 Fe\n0.164693 0.329387 0.749326 Fe\n0.503315 0.496685 0.253170 Fe\n0.993369 0.496685 0.253170 Fe\n0.503315 0.006631 0.253170 Fe\n0.666667 0.333333 0.556581 Si\n",
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"density": 11.074086324246288,
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"formula_full": "Ta3 Fe8 Si1",
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{
"id": "mp-887746",
"created_at": "2022-09-04T14:40:31.906878Z",
"structure_string": "Li4 Fe4 Se16 O40\n1.0\n0.000043 6.926543 -0.000006\n0.000034 -0.000009 10.495642\n12.192722 0.000075 0.000040\nLi Fe Se O\n4 4 16 40\ndirect\n0.499997 0.278095 0.249993 Li\n0.500002 0.278094 0.750008 Li\n0.999998 0.778093 0.250013 Li\n0.000000 0.778093 0.749986 Li\n0.500001 0.402121 0.500003 Fe\n0.999994 0.902101 0.000005 Fe\n0.499995 0.402065 0.000001 Fe\n0.000001 0.902114 0.499996 Fe\n0.365948 0.000254 0.359001 Se\n0.365973 0.000227 0.859027 Se\n0.634024 0.000229 0.140973 Se\n0.634043 0.000243 0.640996 Se\n0.865954 0.500240 0.140995 Se\n0.865976 0.500231 0.640974 Se\n0.134024 0.500230 0.359026 Se\n0.134044 0.500240 0.859005 Se\n0.138669 0.190092 0.110255 Se\n0.138647 0.190099 0.610269 Se\n0.861352 0.190102 0.389731 Se\n0.861328 0.190092 0.889745 Se\n0.638685 0.690102 0.389751 Se\n0.638644 0.690079 0.889728 Se\n0.361363 0.690084 0.110271 Se\n0.361311 0.690101 0.610251 Se\n0.499998 0.907800 0.250003 O\n0.500004 0.907796 0.749997 O\n0.999997 0.407795 0.249997 O\n0.000003 0.407795 0.750004 O\n0.000000 0.271794 0.000000 O\n0.000000 0.271790 0.500000 O\n0.500002 0.771783 0.000000 O\n0.500000 0.771800 0.500000 O\n0.295005 0.131111 0.291141 O\n0.295093 0.131069 0.791166 O\n0.704926 0.131075 0.208823 O\n0.704997 0.131078 0.708859 O\n0.795002 0.631078 0.208858 O\n0.795093 0.631069 0.708835 O\n0.204908 0.631070 0.291165 O\n0.204998 0.631079 0.791142 O\n0.161077 0.905011 0.360596 O\n0.161047 0.905005 0.860608 O\n0.838951 0.905006 0.139395 O\n0.838940 0.905003 0.639389 O\n0.661078 0.405004 0.139403 O\n0.661047 0.405006 0.639393 O\n0.338954 0.405007 0.360608 O\n0.338923 0.405005 0.860598 O\n0.186461 0.045868 0.048947 O\n0.186246 0.045834 0.549054 O\n0.813755 0.045834 0.450945 O\n0.813536 0.045867 0.951055 O\n0.686499 0.545884 0.451062 O\n0.686218 0.545814 0.950937 O\n0.313791 0.545818 0.049066 O\n0.313501 0.545884 0.548940 O\n0.351831 0.269507 0.091837 O\n0.351851 0.269500 0.591814 O\n0.648150 0.269501 0.408186 O\n0.648144 0.269505 0.908169 O\n0.851861 0.769515 0.408169 O\n0.851842 0.769493 0.908186 O\n0.148161 0.769494 0.091815 O\n0.148138 0.769515 0.591831 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Li-O-Se",
"density": 4.036131888000565,
"density_atomic": 0.07220275329950955,
"volume": 886.392790791743,
"volume_molar": 8.340597116870482,
"formula_full": "Li4 Fe4 Se16 O40",
"formula_reduced": "LiFe(Se2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -386.63629618,
"energy_per_atom": -6.0411921278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.13229618,
"band_gap": 2.0499,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.615000Z",
"spacegroup": 30
},
{
"id": "mp-740696",
"created_at": "2022-09-04T14:40:31.934876Z",
"structure_string": "Te2 H36 Br12 O16\n1.0\n9.883007 0.000000 0.000000\n0.000000 7.727547 0.000000\n0.000000 7.155286 12.096235\nTe H Br O\n2 36 12 16\ndirect\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.528801 0.689008 0.503829 H\n0.971199 0.689008 0.003829 H\n0.471199 0.310992 0.496171 H\n0.028801 0.310992 0.996171 H\n0.630898 0.507326 0.605207 H\n0.869102 0.507326 0.105207 H\n0.369102 0.492674 0.394793 H\n0.130898 0.492674 0.894793 H\n0.511232 0.643169 0.635156 H\n0.988768 0.643169 0.135156 H\n0.488768 0.356831 0.364844 H\n0.011232 0.356831 0.864844 H\n0.534747 0.670537 0.768441 H\n0.965253 0.670537 0.268441 H\n0.465253 0.329463 0.231559 H\n0.034747 0.329463 0.731559 H\n0.481312 0.877665 0.671526 H\n0.018688 0.877665 0.171526 H\n0.518688 0.122335 0.328474 H\n0.981312 0.122335 0.828474 H\n0.805892 0.330921 0.691766 H\n0.694108 0.330921 0.191766 H\n0.194108 0.669079 0.308234 H\n0.305892 0.669079 0.808234 H\n0.801435 0.393649 0.565397 H\n0.698565 0.393649 0.065397 H\n0.198565 0.606351 0.434603 H\n0.301435 0.606351 0.934603 H\n0.408109 0.821019 0.362774 H\n0.091891 0.821019 0.862774 H\n0.591891 0.178981 0.637226 H\n0.908109 0.178981 0.137226 H\n0.560043 0.824842 0.332098 H\n0.939957 0.824842 0.832098 H\n0.439957 0.175158 0.667902 H\n0.060043 0.175158 0.167902 H\n0.167667 0.185303 0.319883 Br\n0.332333 0.185303 0.819883 Br\n0.832333 0.814697 0.680117 Br\n0.667667 0.814697 0.180117 Br\n0.834615 0.332944 0.403067 Br\n0.665385 0.332944 0.903067 Br\n0.165385 0.667056 0.596933 Br\n0.334615 0.667056 0.096933 Br\n0.860065 0.830854 0.400458 Br\n0.639935 0.830854 0.900458 Br\n0.139935 0.169146 0.599542 Br\n0.360065 0.169146 0.099542 Br\n0.538299 0.582777 0.586758 O\n0.961701 0.582777 0.086758 O\n0.461701 0.417223 0.413242 O\n0.038299 0.417223 0.913242 O\n0.468130 0.730004 0.707848 O\n0.031870 0.730004 0.207848 O\n0.531870 0.269996 0.292152 O\n0.968130 0.269996 0.792152 O\n0.744115 0.359308 0.630370 O\n0.755885 0.359308 0.130370 O\n0.255885 0.640692 0.369630 O\n0.244115 0.640692 0.869630 O\n0.499720 0.846383 0.381565 O\n0.000280 0.846383 0.881565 O\n0.500280 0.153617 0.618435 O\n0.999720 0.153617 0.118435 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-O-Te",
"density": 2.707612988084375,
"density_atomic": 0.07144353939825665,
"volume": 923.8064149102125,
"volume_molar": 8.42923070542464,
"formula_full": "Te2 H36 Br12 O16",
"formula_reduced": "TeH18(Br3O4)2",
"formula_anonymous": "AB6C8D18",
"energy": -302.32293696,
"energy_per_atom": -4.58065056,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -284.92293696,
"band_gap": 1.861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.552000Z",
"spacegroup": 14
}
]
}