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{
"id": "mp-1190789",
"created_at": "2022-09-04T14:41:14.366331Z",
"structure_string": "Gd6 Mg2 Al2 S14\n1.0\n4.887382 -8.465194 0.000000\n4.887382 8.465194 0.000000\n0.000000 0.000000 6.183274\nGd Mg Al S\n6 2 2 14\ndirect\n0.619848 0.845191 0.267150 Gd\n0.154809 0.774657 0.267150 Gd\n0.225343 0.380152 0.267150 Gd\n0.380152 0.154809 0.767150 Gd\n0.845191 0.225343 0.767150 Gd\n0.774657 0.619848 0.767150 Gd\n0.000000 0.000000 0.449562 Mg\n0.000000 0.000000 0.949562 Mg\n0.333333 0.666667 0.846083 Al\n0.666667 0.333333 0.346083 Al\n0.756727 0.894825 0.687528 S\n0.105175 0.861902 0.687528 S\n0.138098 0.243273 0.687528 S\n0.243273 0.105175 0.187528 S\n0.894825 0.138098 0.187528 S\n0.861902 0.756727 0.187528 S\n0.477192 0.569851 0.998017 S\n0.430149 0.907341 0.998017 S\n0.092659 0.522808 0.998017 S\n0.522808 0.430149 0.498017 S\n0.569851 0.092659 0.498017 S\n0.907341 0.477192 0.498017 S\n0.333333 0.666667 0.482293 S\n0.666667 0.333333 0.982293 S\n",
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{
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"structure_string": "Dy1 Mg3\n1.0\n0.000000 3.657646 3.657646\n3.657646 0.000000 3.657646\n3.657646 3.657646 0.000000\nDy Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"formula_full": "Dy1 Mg3",
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"formula_anonymous": "AB3",
"energy": -9.70578044,
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"updated_at": "2021-11-28T01:35:14.130000Z",
"spacegroup": 225
},
{
"id": "mp-1190521",
"created_at": "2022-09-04T14:41:14.374402Z",
"structure_string": "Y10 Al6 C8\n1.0\n10.918992 0.000000 0.000000\n0.000000 10.918992 0.000000\n0.000000 0.000000 3.523549\nY Al C\n10 6 8\ndirect\n0.550819 0.729516 0.500000 Y\n0.449181 0.270484 0.500000 Y\n0.050819 0.770484 0.500000 Y\n0.949181 0.229516 0.500000 Y\n0.270484 0.550819 0.500000 Y\n0.729516 0.449181 0.500000 Y\n0.229516 0.050819 0.500000 Y\n0.770484 0.949181 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.703780 0.203780 0.000000 Al\n0.296220 0.796220 0.000000 Al\n0.203780 0.296220 0.000000 Al\n0.796220 0.703780 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.632892 0.132892 0.500000 C\n0.367108 0.867108 0.500000 C\n0.132892 0.367108 0.500000 C\n0.867108 0.632892 0.500000 C\n0.162397 0.662397 0.000000 C\n0.837603 0.337603 0.000000 C\n0.662397 0.837603 0.000000 C\n0.337603 0.162397 0.000000 C\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-C-Y",
"density": 4.533981301618529,
"density_atomic": 0.057130211355731944,
"volume": 420.09296710910996,
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"formula_full": "Y10 Al6 C8",
"formula_reduced": "Y5Al3C4",
"formula_anonymous": "A3B4C5",
"energy": -170.5016924,
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"updated_at": "2021-11-28T01:35:14.519000Z",
"spacegroup": 127
},
{
"id": "mp-17448",
"created_at": "2022-09-04T14:41:14.375349Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.166010 2.988019 0.000000\n-5.166010 2.988019 0.000000\n0.000000 0.332348 14.752954\nBa Ca Ir O\n6 2 4 18\ndirect\n0.670919 0.337223 0.413600 Ba\n0.662777 0.329081 0.086400 Ba\n0.001471 0.998529 0.250000 Ba\n0.998529 0.001471 0.750000 Ba\n0.337223 0.670919 0.913600 Ba\n0.329081 0.662777 0.586400 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.657231 0.324453 0.663408 Ir\n0.675547 0.342769 0.836592 Ir\n0.342769 0.675547 0.336592 Ir\n0.324453 0.657231 0.163408 Ir\n0.838917 0.660048 0.905622 O\n0.339952 0.161083 0.594378 O\n0.161083 0.339952 0.094378 O\n0.660048 0.838917 0.405622 O\n0.376454 0.196330 0.918471 O\n0.803670 0.623546 0.581529 O\n0.623546 0.803670 0.081529 O\n0.196330 0.376454 0.418471 O\n0.838752 0.195643 0.911246 O\n0.804357 0.161248 0.588754 O\n0.161248 0.804357 0.088754 O\n0.195643 0.838752 0.411246 O\n0.488814 0.511186 0.250000 O\n0.511186 0.488814 0.750000 O\n0.024111 0.510542 0.256428 O\n0.489458 0.975889 0.243572 O\n0.975889 0.489458 0.743572 O\n0.510542 0.024111 0.756428 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Ba-Ca-Ir-O",
"density": 7.149466204248867,
"density_atomic": 0.06586787816958904,
"volume": 455.457209700295,
"volume_molar": 9.142758089906714,
"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -211.33507465,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:30.341000Z",
"spacegroup": 15
},
{
"id": "mp-1022715",
"created_at": "2022-09-04T14:41:14.383796Z",
"structure_string": "Ce1 Mg6 Zn1\n1.0\n6.665630 0.008649 0.000000\n-3.325325 5.776928 0.000000\n0.000000 0.000000 5.059594\nCe Mg Zn\n1 6 1\ndirect\n0.325746 0.174254 0.750000 Ce\n0.162242 0.820489 0.250000 Mg\n0.679511 0.337758 0.250000 Mg\n0.667823 0.832177 0.250000 Mg\n0.319774 0.660640 0.750000 Mg\n0.839360 0.180226 0.750000 Mg\n0.837150 0.662850 0.750000 Mg\n0.168395 0.331605 0.250000 Zn\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.992382843266913,
"density_atomic": 0.0410309816480537,
"volume": 194.9746186581787,
"volume_molar": 14.677057477335932,
"formula_full": "Ce1 Mg6 Zn1",
"formula_reduced": "CeMg6Zn",
"formula_anonymous": "ABC6",
"energy": -16.35343704,
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"updated_at": "2021-11-28T01:35:15.476000Z",
"spacegroup": 38
},
{
"id": "mp-1220617",
"created_at": "2022-09-04T14:41:14.386072Z",
"structure_string": "Nd2 In3 Cu1\n1.0\n0.000000 0.000000 -3.816017\n-2.412687 -4.181087 0.000000\n-7.270349 4.199744 0.000000\nNd In Cu\n2 3 1\ndirect\n0.000000 0.000028 0.007857 Nd\n0.000000 0.499959 0.496831 Nd\n0.500000 0.499956 0.837352 In\n0.500000 0.499847 0.181865 In\n0.500000 0.999964 0.647269 In\n0.500000 0.000046 0.328826 Cu\n",
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],
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"volume": 154.66557096943018,
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"formula_full": "Nd2 In3 Cu1",
"formula_reduced": "Nd2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -24.33394451,
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"updated_at": "2021-11-28T01:35:16.645000Z",
"spacegroup": 25
},
{
"id": "mp-29452",
"created_at": "2022-09-04T14:41:14.403252Z",
"structure_string": "Sc8 B2 Cl12\n1.0\n3.612327 0.000000 0.000000\n0.000000 11.920145 0.000000\n0.000000 0.000000 12.350594\nSc B Cl\n8 2 12\ndirect\n0.000000 0.104881 0.083168 Sc\n0.000000 0.895119 0.916832 Sc\n0.000000 0.604881 0.416832 Sc\n0.000000 0.395119 0.583168 Sc\n0.500000 0.124566 0.853625 Sc\n0.500000 0.875434 0.146375 Sc\n0.500000 0.624566 0.646375 Sc\n0.500000 0.375434 0.353625 Sc\n0.500000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.500000 0.268493 0.681313 Cl\n0.500000 0.731507 0.318687 Cl\n0.500000 0.768493 0.818687 Cl\n0.500000 0.231507 0.181313 Cl\n0.000000 0.256628 0.930457 Cl\n0.000000 0.743372 0.069543 Cl\n0.000000 0.479213 0.243518 Cl\n0.000000 0.520787 0.756482 Cl\n0.000000 0.979213 0.256482 Cl\n0.000000 0.020787 0.743518 Cl\n0.000000 0.243372 0.430457 Cl\n0.000000 0.756628 0.569543 Cl\n",
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],
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{
"id": "mp-1202331",
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"structure_string": "Mo4 P12 H108 C36 I8 O4\n1.0\n10.550540 0.000000 0.000000\n0.000000 11.265876 0.000000\n0.000000 0.000000 20.051510\nMo P H C I O\n4 12 108 36 8 4\ndirect\n0.755706 0.434890 0.386852 Mo\n0.744294 0.565110 0.886852 Mo\n0.255706 0.065110 0.613148 Mo\n0.244294 0.934890 0.113148 Mo\n0.523970 0.354456 0.388041 P\n0.976030 0.645544 0.888041 P\n0.023970 0.145544 0.611959 P\n0.476030 0.854456 0.111959 P\n0.696564 0.640860 0.441708 P\n0.803436 0.359140 0.941708 P\n0.196564 0.859140 0.558292 P\n0.303436 0.140860 0.058292 P\n0.831976 0.276433 0.298009 P\n0.668024 0.723567 0.798009 P\n0.331976 0.223567 0.701991 P\n0.168024 0.776433 0.201991 P\n0.447597 0.344854 0.274211 H\n0.052403 0.655146 0.774211 H\n0.947597 0.155146 0.725789 H\n0.552403 0.844854 0.225789 H\n0.412199 0.483633 0.312076 H\n0.087801 0.516367 0.812076 H\n0.912199 0.016367 0.687924 H\n0.587801 0.983633 0.187924 H\n0.318957 0.354250 0.332024 H\n0.181043 0.645750 0.832024 H\n0.818957 0.145750 0.667976 H\n0.681043 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