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{
"id": "mp-1110678",
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{
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"structure_string": "Rb2 Na1 Mo1 F6\n1.0\n0.000000 4.412938 4.412938\n4.412938 0.000000 4.412938\n4.412938 4.412938 0.000000\nRb Na Mo F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.761661 0.761661 0.238339 F\n0.761661 0.238339 0.761661 F\n0.238339 0.761661 0.238339 F\n0.761661 0.238339 0.238339 F\n0.238339 0.238339 0.761661 F\n0.238339 0.761661 0.761661 F\n",
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{
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{
"id": "mp-1104938",
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"structure_string": "Rb3 Na1 Mo2 O8\n1.0\n-3.145327 -5.447923 -0.000204\n-3.145354 5.447938 -0.000011\n-0.000274 -0.000141 -8.007576\nRb Na Mo O\n3 1 2 8\ndirect\n0.666619 0.333310 0.331858 Rb\n0.333381 0.666690 0.668142 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Na\n0.333341 0.666669 0.225411 Mo\n0.666659 0.333331 0.774589 Mo\n0.178381 0.821551 0.305866 O\n0.178480 0.356830 0.305866 O\n0.643209 0.821653 0.305883 O\n0.821619 0.178449 0.694134 O\n0.821520 0.643170 0.694134 O\n0.356791 0.178347 0.694117 O\n0.333392 0.666696 0.002738 O\n0.666608 0.333304 0.997262 O\n",
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"formula_full": "Rb3 Na1 Mo2 O8",
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{
"id": "mp-555325",
"created_at": "2022-09-04T14:42:44.777582Z",
"structure_string": "Rb4 Na4 Mo12 O40\n1.0\n7.722395 0.000000 0.000000\n0.000000 7.828975 0.000000\n0.000000 0.000000 15.833120\nRb Na Mo O\n4 4 12 40\ndirect\n0.750000 0.140994 0.145763 Rb\n0.250000 0.859006 0.854237 Rb\n0.750000 0.640994 0.354237 Rb\n0.250000 0.359006 0.645763 Rb\n0.750000 0.062325 0.776582 Na\n0.250000 0.437675 0.276582 Na\n0.750000 0.562325 0.723418 Na\n0.250000 0.937675 0.223418 Na\n0.000676 0.110329 0.398537 Mo\n0.750000 0.737507 0.944014 Mo\n0.500676 0.889671 0.601463 Mo\n0.250000 0.762493 0.444014 Mo\n0.499324 0.110329 0.398537 Mo\n0.250000 0.262493 0.055986 Mo\n0.999324 0.889671 0.601463 Mo\n0.750000 0.237507 0.555986 Mo\n0.999324 0.389671 0.898537 Mo\n0.000676 0.610329 0.101463 Mo\n0.499324 0.610329 0.101463 Mo\n0.500676 0.389671 0.898537 Mo\n0.986156 0.655725 0.964010 O\n0.513844 0.655725 0.964010 O\n0.466976 0.496039 0.802353 O\n0.471012 0.822748 0.131130 O\n0.750000 0.441270 0.911512 O\n0.033024 0.996039 0.697647 O\n0.486156 0.844275 0.464010 O\n0.750000 0.278987 0.666227 O\n0.750000 0.437328 0.509457 O\n0.033024 0.496039 0.802353 O\n0.750000 0.614275 0.073217 O\n0.750000 0.941270 0.588488 O\n0.533024 0.003961 0.302353 O\n0.028988 0.322748 0.368870 O\n0.971012 0.177252 0.868870 O\n0.750000 0.937328 0.990543 O\n0.533024 0.503961 0.197647 O\n0.513844 0.155725 0.535990 O\n0.028988 0.822748 0.131130 O\n0.966976 0.003961 0.302353 O\n0.528988 0.177252 0.868870 O\n0.250000 0.558730 0.088488 O\n0.486156 0.344275 0.035990 O\n0.013844 0.344275 0.035990 O\n0.250000 0.062672 0.009457 O\n0.250000 0.721013 0.333773 O\n0.250000 0.221013 0.166227 O\n0.966976 0.503961 0.197647 O\n0.750000 0.778987 0.833773 O\n0.986156 0.155725 0.535990 O\n0.250000 0.058730 0.411512 O\n0.471012 0.322748 0.368870 O\n0.013844 0.844275 0.464010 O\n0.750000 0.114275 0.426783 O\n0.250000 0.885725 0.573217 O\n0.250000 0.385725 0.926783 O\n0.250000 0.562672 0.490543 O\n0.528988 0.677252 0.631130 O\n0.971012 0.677252 0.631130 O\n0.466976 0.996039 0.697647 O\n",
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"formula_full": "Rb4 Na4 Mo12 O40",
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},
{
"id": "mp-1020630",
"created_at": "2022-09-04T14:40:36.934567Z",
"structure_string": "Rb4 Na2 N6 O18\n1.0\n5.408495 0.000000 0.000000\n0.000000 9.195458 0.000000\n0.000000 0.000000 9.815184\nRb Na N O\n4 2 6 18\ndirect\n0.500000 0.918850 0.832827 Rb\n0.500000 0.081150 0.332827 Rb\n0.500000 0.621558 0.160095 Rb\n0.500000 0.378442 0.660095 Rb\n0.000000 0.300061 0.116626 Na\n0.000000 0.699939 0.616626 Na\n0.000000 0.947876 0.127820 N\n0.000000 0.052124 0.627820 N\n0.000000 0.587272 0.915124 N\n0.000000 0.412728 0.415124 N\n0.500000 0.748503 0.483141 N\n0.500000 0.251497 0.983141 N\n0.000000 0.060598 0.204733 O\n0.000000 0.939402 0.704733 O\n0.796435 0.893521 0.091070 O\n0.203565 0.893521 0.091070 O\n0.203565 0.106479 0.591070 O\n0.796435 0.106479 0.591070 O\n0.000000 0.542729 0.038028 O\n0.000000 0.457271 0.538028 O\n0.202904 0.609783 0.854190 O\n0.797096 0.609783 0.854190 O\n0.797096 0.390217 0.354191 O\n0.202904 0.390217 0.354191 O\n0.500000 0.701700 0.605329 O\n0.500000 0.298300 0.105329 O\n0.703769 0.771703 0.422969 O\n0.296231 0.771703 0.422969 O\n0.296231 0.228297 0.922969 O\n0.703769 0.228297 0.922969 O\n",
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"formula_full": "Rb4 Na2 N6 O18",
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{
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{
"id": "mp-1110740",
"created_at": "2022-09-04T14:46:17.175843Z",
"structure_string": "Rb2 Na1 Nd1 Br6\n1.0\n0.000000 5.790589 5.790589\n5.790589 0.000000 5.790589\n5.790589 5.790589 0.000000\nRb Na Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.751447 0.248553 0.248553 Br\n0.248553 0.248553 0.751447 Br\n0.248553 0.751447 0.751447 Br\n0.248553 0.751447 0.248553 Br\n0.751447 0.248553 0.751447 Br\n0.751447 0.751447 0.248553 Br\n",
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"formula_full": "Rb2 Na1 Nd1 Br6",
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{
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"structure_string": "Rb2 Na1 Nd1 Cl6\n1.0\n0.000000 5.492807 5.492807\n5.492807 0.000000 5.492807\n5.492807 5.492807 0.000000\nRb Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.751806 0.248194 0.248194 Cl\n0.248194 0.248194 0.751806 Cl\n0.248194 0.751806 0.751806 Cl\n0.248194 0.751806 0.248194 Cl\n0.751806 0.248194 0.751806 Cl\n0.751806 0.751806 0.248194 Cl\n",
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{
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"structure_string": "Rb2 Na1 Nd1 F6\n1.0\n0.000000 4.599836 4.599836\n4.599836 0.000000 4.599836\n4.599836 4.599836 0.000000\nRb Na Nd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.752214 0.247786 0.247786 F\n0.247786 0.247786 0.752214 F\n0.247786 0.752214 0.752214 F\n0.247786 0.752214 0.247786 F\n0.752214 0.247786 0.752214 F\n0.752214 0.752214 0.247786 F\n",
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{
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"structure_string": "Rb2 Na1 Nd1 I6\n1.0\n0.000000 6.245455 6.245455\n6.245455 0.000000 6.245455\n6.245455 6.245455 0.000000\nRb Na Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.751728 0.248272 0.248272 I\n0.248272 0.248272 0.751728 I\n0.248272 0.751728 0.751728 I\n0.248272 0.751728 0.248272 I\n0.751728 0.248272 0.751728 I\n0.751728 0.751728 0.248272 I\n",
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"elements": [
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"I"
],
"chemical_system": "I-Na-Nd-Rb",
"density": 3.747652268761568,
"density_atomic": 0.020524744228225374,
"volume": 487.2167900756651,
"volume_molar": 29.340880904710264,
"formula_full": "Rb2 Na1 Nd1 I6",
"formula_reduced": "Rb2NaNdI6",
"formula_anonymous": "ABC2D6",
"energy": -33.52002633,
"energy_per_atom": -3.352002633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.24602633,
"band_gap": 3.1233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.935000Z",
"spacegroup": 225
},
{
"id": "mp-1110622",
"created_at": "2022-09-04T14:45:10.940426Z",
"structure_string": "Rb1 Na2 Ni1 F6\n1.0\n6.269569 0.000000 0.000000\n3.134785 5.429606 0.000000\n3.134785 1.809869 5.119081\nRb Na Ni F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ni\n0.212838 0.787162 0.212838 F\n0.787162 0.787162 0.212838 F\n0.787162 0.212838 0.787162 F\n0.787162 0.212838 0.212838 F\n0.212838 0.787162 0.787162 F\n0.212838 0.212838 0.787162 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Ni",
"F"
],
"chemical_system": "F-Na-Ni-Rb",
"density": 2.8980909365168634,
"density_atomic": 0.05738547700787886,
"volume": 174.2601180892341,
"volume_molar": 10.494189599875902,
"formula_full": "Rb1 Na2 Ni1 F6",
"formula_reduced": "RbNa2NiF6",
"formula_anonymous": "ABC2D6",
"energy": -44.46614403,
"energy_per_atom": -4.446614403,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.15314403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.362000Z",
"spacegroup": 225
}
]
}