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{
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{
"id": "mp-1246133",
"created_at": "2022-09-04T14:42:37.935832Z",
"structure_string": "Mg4 Cr4 N8\n1.0\n5.659071 0.000000 0.000000\n0.000000 6.549965 0.000000\n0.000000 0.000000 5.146429\nMg Cr N\n4 4 8\ndirect\n0.592194 0.878536 0.995600 Mg\n0.407806 0.121464 0.495600 Mg\n0.907806 0.378536 0.495600 Mg\n0.092194 0.621464 0.995600 Mg\n0.574295 0.371873 0.003380 Cr\n0.425705 0.628127 0.503380 Cr\n0.925705 0.871873 0.503380 Cr\n0.074295 0.128127 0.003380 Cr\n0.559745 0.394541 0.362424 N\n0.440255 0.605459 0.862424 N\n0.940255 0.894541 0.862424 N\n0.059745 0.105459 0.362424 N\n0.605803 0.855875 0.408595 N\n0.394197 0.144125 0.908595 N\n0.894197 0.355875 0.908595 N\n0.105803 0.644125 0.408595 N\n",
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],
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"density_atomic": 0.08387448662239817,
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"formula_full": "Mg4 Cr4 N8",
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"updated_at": "2021-11-28T01:36:01.084000Z",
"spacegroup": 33
},
{
"id": "mp-1193312",
"created_at": "2022-09-04T14:42:37.938225Z",
"structure_string": "Cs6 Er4 Br18\n1.0\n7.834552 -6.953492 0.000000\n7.834552 6.953492 0.000000\n1.663037 0.000000 10.342416\nCs Er Br\n6 4 18\ndirect\n0.589761 0.910239 0.250000 Cs\n0.250000 0.589761 0.910239 Cs\n0.910239 0.250000 0.589761 Cs\n0.750000 0.410239 0.089761 Cs\n0.089761 0.750000 0.410239 Cs\n0.410239 0.089761 0.750000 Cs\n0.846437 0.846437 0.846437 Er\n0.346437 0.346437 0.346437 Er\n0.153563 0.153563 0.153563 Er\n0.653563 0.653563 0.653563 Er\n0.096460 0.403540 0.250000 Br\n0.250000 0.096460 0.403540 Br\n0.403540 0.250000 0.096460 Br\n0.750000 0.903540 0.596460 Br\n0.596460 0.750000 0.903540 Br\n0.903540 0.596460 0.750000 Br\n0.236230 0.415251 0.577279 Br\n0.577279 0.236230 0.415251 Br\n0.415251 0.577279 0.236230 Br\n0.077279 0.915251 0.736230 Br\n0.736230 0.077279 0.915251 Br\n0.915251 0.736230 0.077279 Br\n0.763770 0.584749 0.422721 Br\n0.422721 0.763770 0.584749 Br\n0.584749 0.422721 0.763770 Br\n0.922721 0.084749 0.263770 Br\n0.263770 0.922721 0.084749 Br\n0.084749 0.263770 0.922721 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Er",
"Br"
],
"chemical_system": "Br-Cs-Er",
"density": 4.280429459476678,
"density_atomic": 0.024847855146826397,
"volume": 1126.857824731653,
"volume_molar": 24.236058703719365,
"formula_full": "Cs6 Er4 Br18",
"formula_reduced": "Cs3Er2Br9",
"formula_anonymous": "A2B3C9",
"energy": -116.13957416,
"energy_per_atom": -4.147841934285714,
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"energy_uncorrected": -106.52757416,
"band_gap": 4.2885,
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"total_magnetization": 5.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.846000Z",
"spacegroup": 167
},
{
"id": "mp-1021731",
"created_at": "2022-09-04T14:42:37.941601Z",
"structure_string": "Rb2 Mg12 Ni2\n1.0\n5.222539 0.000000 0.000000\n0.000000 6.467491 0.000000\n0.000000 0.000000 11.425695\nRb Mg Ni\n2 12 2\ndirect\n0.500000 0.500000 0.165249 Rb\n0.500000 0.000000 0.665249 Rb\n0.500000 0.253474 0.416979 Mg\n0.500000 0.746526 0.416979 Mg\n0.000000 0.776150 0.084527 Mg\n0.000000 0.223850 0.084527 Mg\n0.000000 0.000000 0.325749 Mg\n0.000000 0.500000 0.344063 Mg\n0.500000 0.753474 0.916979 Mg\n0.500000 0.246526 0.916979 Mg\n0.000000 0.276150 0.584527 Mg\n0.000000 0.723850 0.584527 Mg\n0.000000 0.500000 0.825749 Mg\n0.000000 0.000000 0.844063 Mg\n0.500000 0.000000 0.161923 Ni\n0.500000 0.500000 0.661923 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Rb",
"density": 2.495535548252437,
"density_atomic": 0.04145909627148262,
"volume": 385.92254629065565,
"volume_molar": 14.52549935137465,
"formula_full": "Rb2 Mg12 Ni2",
"formula_reduced": "RbMg6Ni",
"formula_anonymous": "ABC6",
"energy": -27.19927208,
"energy_per_atom": -1.699954505,
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"updated_at": "2021-11-28T01:36:03.364000Z",
"spacegroup": 38
},
{
"id": "mp-698669",
"created_at": "2022-09-04T14:42:37.941455Z",
"structure_string": "Nd4 Mo6 O24\n1.0\n5.903719 3.805142 0.000000\n-5.903719 3.805142 0.000000\n0.000000 3.792894 11.381779\nNd Mo O\n4 6 24\ndirect\n0.791696 0.545627 0.411129 Nd\n0.454373 0.208304 0.088871 Nd\n0.208304 0.454373 0.588871 Nd\n0.545627 0.791696 0.911129 Nd\n0.374168 0.625832 0.250000 Mo\n0.037256 0.282694 0.925916 Mo\n0.625832 0.374168 0.750000 Mo\n0.717306 0.962744 0.574084 Mo\n0.282694 0.037256 0.425916 Mo\n0.962744 0.717306 0.074084 Mo\n0.168445 0.576955 0.384414 O\n0.625617 0.702334 0.283591 O\n0.423045 0.831555 0.115586 O\n0.074242 0.982187 0.099744 O\n0.835003 0.277954 0.040478 O\n0.925758 0.017813 0.900256 O\n0.308161 0.393041 0.956547 O\n0.066569 0.455385 0.789088 O\n0.576955 0.168445 0.884414 O\n0.374383 0.297666 0.716409 O\n0.702334 0.625617 0.783591 O\n0.544615 0.933431 0.710912 O\n0.831555 0.423045 0.615586 O\n0.606959 0.691839 0.543453 O\n0.982187 0.074242 0.599744 O\n0.722046 0.164997 0.459522 O\n0.277954 0.835003 0.540478 O\n0.017813 0.925758 0.400256 O\n0.393041 0.308161 0.456547 O\n0.455385 0.066569 0.289088 O\n0.297666 0.374383 0.216409 O\n0.933431 0.544615 0.210912 O\n0.691839 0.606959 0.043453 O\n0.164997 0.722046 0.959522 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 4.989665436763097,
"density_atomic": 0.06648784030727867,
"volume": 511.3717010940104,
"volume_molar": 9.057506954908169,
"formula_full": "Nd4 Mo6 O24",
"formula_reduced": "Nd2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -291.75407727,
"energy_per_atom": -8.581002272647059,
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"energy_uncorrected": -256.05407727,
"band_gap": 3.2512,
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"total_magnetization": 5.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.021000Z",
"spacegroup": 15
},
{
"id": "mp-1212901",
"created_at": "2022-09-04T14:42:37.957810Z",
"structure_string": "Gd1 Ga8 Fe4\n1.0\n-4.336469 4.336469 2.542631\n4.336469 -4.336469 2.542631\n4.336469 4.336469 -2.542631\nGd Ga Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.281140 0.500000 0.781140 Ga\n0.718860 0.500000 0.218860 Ga\n0.500000 0.281140 0.781140 Ga\n0.500000 0.718860 0.218860 Ga\n0.340715 0.000000 0.340715 Ga\n0.659284 0.000000 0.659284 Ga\n0.000000 0.340715 0.340715 Ga\n0.000000 0.659285 0.659284 Ga\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
"nsites": 13,
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"elements": [
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"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Gd",
"density": 8.147563512164195,
"density_atomic": 0.06797160596466324,
"volume": 191.2563314563787,
"volume_molar": 8.859788840550218,
"formula_full": "Gd1 Ga8 Fe4",
"formula_reduced": "Gd(Ga2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -75.87129938,
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"updated_at": "2021-11-28T01:35:57.096000Z",
"spacegroup": 139
},
{
"id": "mp-752773",
"created_at": "2022-09-04T14:42:38.269883Z",
"structure_string": "Li4 Cu1 F5\n1.0\n-3.379299 3.379299 2.046827\n3.379299 -3.379299 2.046827\n3.379299 3.379299 -2.046827\nLi Cu F\n4 1 5\ndirect\n0.807391 0.607152 0.414543 Li\n0.392848 0.807391 0.200239 Li\n0.607152 0.192609 0.799761 Li\n0.192609 0.392848 0.585457 Li\n0.000000 0.000000 0.000000 Cu\n0.882427 0.322301 0.204728 F\n0.500000 0.500000 0.000000 F\n0.677699 0.882427 0.560127 F\n0.322301 0.117573 0.439873 F\n0.117573 0.677699 0.795272 F\n",
"nsites": 10,
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"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.3088134605732735,
"density_atomic": 0.10695611804351605,
"volume": 93.49628785079327,
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"formula_full": "Li4 Cu1 F5",
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"formula_anonymous": "AB4C5",
"energy": -48.27119873,
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"updated_at": "2021-11-28T01:35:48.093000Z",
"spacegroup": 87
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
"structure_string": "Co8 Cu8 H144 N48 Cl40\n1.0\n13.658963 0.000000 7.886005\n4.552987 12.877793 7.886005\n0.000000 0.000000 15.772011\nH N Cl Co Cu\n144 48 40 8 8\ndirect\n0.942641 0.054645 0.155331 H\n0.445355 0.344669 0.152617 H\n0.152617 0.557359 0.445355 H\n0.445355 0.152617 0.557359 H\n0.344669 0.557359 0.152617 H\n0.344669 0.152617 0.445355 H\n0.152617 0.344669 0.557359 H\n0.155331 0.942641 0.054645 H\n0.054645 0.155331 0.942641 H\n0.347383 0.942641 0.155331 H\n0.054645 0.347383 0.155331 H\n0.347383 0.054645 0.942641 H\n0.155331 0.054645 0.347383 H\n0.942641 0.155331 0.347383 H\n0.942641 0.347383 0.054645 H\n0.152617 0.445355 0.344669 H\n0.557359 0.152617 0.344669 H\n0.557359 0.445355 0.152617 H\n0.445355 0.557359 0.344669 H\n0.344669 0.445355 0.557359 H\n0.557359 0.344669 0.445355 H\n0.155331 0.347383 0.942641 H\n0.347383 0.155331 0.054645 H\n0.054645 0.942641 0.347383 H\n0.057359 0.945355 0.844669 H\n0.554645 0.655331 0.847383 H\n0.847383 0.442641 0.554645 H\n0.554645 0.847383 0.442641 H\n0.655331 0.442641 0.847383 H\n0.655331 0.847383 0.554645 H\n0.847383 0.655331 0.442641 H\n0.844669 0.057359 0.945355 H\n0.945355 0.844669 0.057359 H\n0.652617 0.057359 0.844669 H\n0.945355 0.652617 0.844669 H\n0.652617 0.945355 0.057359 H\n0.844669 0.945355 0.652617 H\n0.057359 0.844669 0.652617 H\n0.057359 0.652617 0.945355 H\n0.847383 0.554645 0.655331 H\n0.442641 0.847383 0.655331 H\n0.442641 0.554645 0.847383 H\n0.554645 0.442641 0.655331 H\n0.655331 0.554645 0.442641 H\n0.442641 0.655331 0.554645 H\n0.844669 0.652617 0.057359 H\n0.652617 0.844669 0.945355 H\n0.945355 0.057359 0.652617 H\n0.001759 0.926842 0.183685 H\n0.573158 0.316315 0.112286 H\n0.112286 0.498241 0.573158 H\n0.573158 0.112286 0.498241 H\n0.316315 0.498241 0.112286 H\n0.316315 0.112286 0.573158 H\n0.112286 0.316315 0.498241 H\n0.183685 0.001759 0.926842 H\n0.926842 0.183685 0.001759 H\n0.387714 0.001759 0.183685 H\n0.926842 0.387714 0.183685 H\n0.387714 0.926842 0.001759 H\n0.183685 0.926842 0.387714 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