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{
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{
"id": "mp-1096026",
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"structure_string": "Ca2 Zn1 Sn1\n1.0\n-6.201203 6.348346 8.962368\n6.201203 -6.348346 8.962368\n6.201203 6.348346 -8.962368\nCa Zn Sn\n2 1 1\ndirect\n0.000000 0.258552 0.258552 Ca\n0.000000 0.741448 0.741448 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n",
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{
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"nsites": 22,
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"elements": [
"Nb",
"V",
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"chemical_system": "Nb-Si-V",
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"formula_full": "Nb8 V4 Si10",
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"updated_at": "2021-11-28T01:37:40.257000Z",
"spacegroup": 72
},
{
"id": "mp-1184485",
"created_at": "2022-09-04T14:46:52.329908Z",
"structure_string": "Gd1 Lu1 Ir2\n1.0\n0.000000 3.408596 3.408596\n3.408596 0.000000 3.408596\n3.408596 3.408596 0.000000\nGd Lu Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 15.024506743630031,
"density_atomic": 0.0505013985836772,
"volume": 79.2057272111442,
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"formula_full": "Gd1 Lu1 Ir2",
"formula_reduced": "GdLuIr2",
"formula_anonymous": "ABC2",
"energy": -39.6282741,
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"energy_uncorrected": -39.6282741,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:41.025000Z",
"spacegroup": 225
},
{
"id": "mp-1209513",
"created_at": "2022-09-04T14:46:52.330499Z",
"structure_string": "Rb2 Nd2 Cl8 O8\n1.0\n7.167464 0.000000 0.000000\n0.000000 8.367354 0.000000\n0.000000 0.000000 8.825667\nRb Nd Cl O\n2 2 8 8\ndirect\n0.000000 0.108265 0.000000 Rb\n0.500000 0.891735 0.500000 Rb\n0.000000 0.403215 0.500000 Nd\n0.500000 0.596785 0.000000 Nd\n0.171769 0.581331 0.204500 Cl\n0.828231 0.581331 0.795500 Cl\n0.328231 0.418669 0.704500 Cl\n0.671769 0.418669 0.295500 Cl\n0.144222 0.159811 0.336634 Cl\n0.855778 0.159811 0.663366 Cl\n0.355778 0.840189 0.836634 Cl\n0.644222 0.840189 0.163366 Cl\n0.442577 0.178137 0.051887 O\n0.557423 0.178137 0.948113 O\n0.057423 0.821863 0.551887 O\n0.942577 0.821863 0.448113 O\n0.235152 0.564211 0.386654 O\n0.764848 0.564211 0.613346 O\n0.264848 0.435789 0.886654 O\n0.735152 0.435789 0.113346 O\n",
"nsites": 20,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Nd-O-Rb",
"density": 2.7326587289149544,
"density_atomic": 0.037785815098605346,
"volume": 529.2991549291255,
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"formula_full": "Rb2 Nd2 Cl8 O8",
"formula_reduced": "RbNd(ClO)4",
"formula_anonymous": "ABC4D4",
"energy": -89.03762576,
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"updated_at": "2021-11-28T01:37:43.929000Z",
"spacegroup": 18
},
{
"id": "mp-1093957",
"created_at": "2022-09-04T14:46:52.332322Z",
"structure_string": "Zr2 Tc1 Os1\n1.0\n-4.621890 5.825120 7.736628\n4.621890 -5.825120 7.736628\n4.621890 5.825120 -7.736628\nZr Tc Os\n2 1 1\ndirect\n0.000000 0.248695 0.248695 Zr\n0.000000 0.751305 0.751305 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Tc",
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],
"chemical_system": "Os-Tc-Zr",
"density": 0.9380733728856543,
"density_atomic": 0.004800912638090265,
"volume": 833.1749193401577,
"volume_molar": 125.43741604920189,
"formula_full": "Zr2 Tc1 Os1",
"formula_reduced": "Zr2TcOs",
"formula_anonymous": "ABC2",
"energy": -24.18911682,
"energy_per_atom": -6.047279205,
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"updated_at": "2021-11-28T01:37:46.007000Z",
"spacegroup": 71
},
{
"id": "mp-1205918",
"created_at": "2022-09-04T14:46:52.335052Z",
"structure_string": "Nd2 Ni1 Ge6\n1.0\n4.125945 0.000000 0.000000\n0.000000 4.075216 0.000000\n0.000000 -2.037608 10.946032\nNd Ni Ge\n2 1 6\ndirect\n0.500000 0.221394 0.442787 Nd\n0.500000 0.886890 0.773780 Nd\n0.000000 0.446463 0.892925 Ni\n0.500000 0.500159 0.000318 Ge\n0.500000 0.613823 0.227647 Ge\n0.000000 0.000925 0.001849 Ge\n0.000000 0.115269 0.230538 Ge\n0.000000 0.339441 0.678881 Ge\n0.000000 0.768638 0.537275 Ge\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ge-Nd-Ni",
"density": 7.064635019914535,
"density_atomic": 0.048900323122305835,
"volume": 184.04786359979406,
"volume_molar": 12.315134901947115,
"formula_full": "Nd2 Ni1 Ge6",
"formula_reduced": "Nd2NiGe6",
"formula_anonymous": "AB2C6",
"energy": -47.79659615,
"energy_per_atom": -5.310732905555556,
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"updated_at": "2021-11-28T01:37:39.871000Z",
"spacegroup": 38
},
{
"id": "mp-1181018",
"created_at": "2022-09-04T14:46:52.342063Z",
"structure_string": "Na1 Al12 Ga1 S4 O66\n1.0\n0.000000 7.813241 7.813241\n7.813241 0.000000 7.813241\n7.813241 7.813241 0.000000\nNa Al Ga S O\n1 12 1 4 66\ndirect\n0.000000 0.000000 0.000000 Na\n0.702484 0.702484 0.428984 Al\n0.702484 0.166049 0.428984 Al\n0.166049 0.702484 0.428984 Al\n0.702484 0.702484 0.166049 Al\n0.166049 0.702484 0.702484 Al\n0.702484 0.166049 0.702484 Al\n0.428984 0.166049 0.702484 Al\n0.428984 0.702484 0.702484 Al\n0.428984 0.702484 0.166049 Al\n0.166049 0.428984 0.702484 Al\n0.702484 0.428984 0.166049 Al\n0.702484 0.428984 0.702484 Al\n0.500000 0.500000 0.500000 Ga\n0.136885 0.136885 0.589346 S\n0.136885 0.136885 0.136885 S\n0.589346 0.136885 0.136885 S\n0.136885 0.589346 0.136885 S\n0.312442 0.312442 0.801677 O\n0.312442 0.573439 0.801677 O\n0.573439 0.312442 0.801677 O\n0.312442 0.312442 0.573439 O\n0.573439 0.312442 0.312442 O\n0.312442 0.573439 0.312442 O\n0.801677 0.573439 0.312442 O\n0.801677 0.312442 0.312442 O\n0.801677 0.312442 0.573439 O\n0.573439 0.801677 0.312442 O\n0.312442 0.801677 0.573439 O\n0.312442 0.801677 0.312442 O\n0.582025 0.582025 0.253925 O\n0.582025 0.582025 0.582025 O\n0.253925 0.582025 0.582025 O\n0.582025 0.253925 0.582025 O\n0.818167 0.818167 0.281909 O\n0.818167 0.081758 0.281909 O\n0.081758 0.818167 0.281909 O\n0.818167 0.818167 0.081758 O\n0.081758 0.818167 0.818167 O\n0.818167 0.081758 0.818167 O\n0.281909 0.081758 0.818167 O\n0.281909 0.818167 0.818167 O\n0.281909 0.818167 0.081758 O\n0.081758 0.281909 0.818167 O\n0.818167 0.281909 0.081758 O\n0.818167 0.281909 0.818167 O\n0.574188 0.574188 0.818448 O\n0.574188 0.033176 0.818448 O\n0.033176 0.574188 0.818448 O\n0.574188 0.574188 0.033176 O\n0.033176 0.574188 0.574188 O\n0.574188 0.033176 0.574188 O\n0.818448 0.033176 0.574188 O\n0.818448 0.574188 0.574188 O\n0.818448 0.574188 0.033176 O\n0.033176 0.818448 0.574188 O\n0.574188 0.818448 0.033176 O\n0.574188 0.818448 0.574188 O\n0.043744 0.043744 0.263401 O\n0.043744 0.649111 0.263401 O\n0.649111 0.043744 0.263401 O\n0.043744 0.043744 0.649111 O\n0.649111 0.043744 0.043744 O\n0.043744 0.649111 0.043744 O\n0.263401 0.649111 0.043744 O\n0.263401 0.043744 0.043744 O\n0.263401 0.043744 0.649111 O\n0.649111 0.263401 0.043744 O\n0.043744 0.263401 0.649111 O\n0.043744 0.263401 0.043744 O\n0.190246 0.190246 0.429263 O\n0.190246 0.190246 0.190246 O\n0.429263 0.190246 0.190246 O\n0.190246 0.429263 0.190246 O\n0.410857 0.410857 0.767428 O\n0.410857 0.410857 0.410857 O\n0.767428 0.410857 0.410857 O\n0.410857 0.767428 0.410857 O\n0.522873 0.522873 0.977127 O\n0.522873 0.977127 0.977127 O\n0.977127 0.522873 0.977127 O\n0.977127 0.522873 0.522873 O\n0.522873 0.977127 0.522873 O\n0.977127 0.977127 0.522873 O\n",
"nsites": 84,
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"S",
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],
"chemical_system": "Al-Ga-Na-O-S",
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"density_atomic": 0.08805532600876609,
"volume": 953.945704449923,
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"formula_full": "Na1 Al12 Ga1 S4 O66",
"formula_reduced": "NaAl12Ga(S2O33)2",
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"updated_at": "2021-11-28T01:37:47.181000Z",
"spacegroup": 216
},
{
"id": "mp-1026609",
"created_at": "2022-09-04T14:46:52.351511Z",
"structure_string": "Rb1 Mg14 Bi1\n1.0\n6.637522 -0.004242 0.000000\n-3.322435 5.754626 0.000000\n0.000000 0.000000 10.681796\nRb Mg Bi\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166066 0.333032 0.625000 Mg\n0.163579 0.831789 0.625000 Mg\n0.666607 0.327753 0.125000 Mg\n0.668610 0.336495 0.625000 Mg\n0.666607 0.838854 0.125000 Mg\n0.668610 0.832113 0.625000 Mg\n0.340202 0.163800 0.391534 Mg\n0.340202 0.163800 0.858466 Mg\n0.340202 0.676403 0.391534 Mg\n0.340202 0.676403 0.858466 Mg\n0.819798 0.159900 0.390506 Mg\n0.819798 0.159900 0.859494 Mg\n0.827368 0.663684 0.375128 Mg\n0.827368 0.663684 0.874872 Mg\n0.176053 0.838026 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Mg-Rb",
"density": 2.5841812334460927,
"density_atomic": 0.03922951166055308,
"volume": 407.8562113759033,
"volume_molar": 15.351046967162517,
"formula_full": "Rb1 Mg14 Bi1",
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"formula_anonymous": "ABC14",
"energy": -25.97829791,
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"total_magnetization": 1.95e-05,
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"updated_at": "2021-11-28T01:37:38.744000Z",
"spacegroup": 38
},
{
"id": "mp-1199706",
"created_at": "2022-09-04T14:46:52.366191Z",
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{
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{
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]
}