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{
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{
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"structure_string": "Sm1 Mo6 S8\n1.0\n4.647625 -4.565920 0.000000\n4.647625 4.565920 0.000000\n0.161972 0.000000 6.513203\nSm Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.561846 0.224093 0.419945 Mo\n0.224093 0.419945 0.561846 Mo\n0.580055 0.438154 0.775907 Mo\n0.419945 0.561846 0.224093 Mo\n0.775907 0.580055 0.438154 Mo\n0.438154 0.775907 0.580055 Mo\n0.372337 0.127222 0.752258 S\n0.241188 0.241188 0.241188 S\n0.872778 0.247742 0.627663 S\n0.752258 0.372337 0.127222 S\n0.247742 0.627663 0.872778 S\n0.127222 0.752258 0.372337 S\n0.758812 0.758812 0.758812 S\n0.627663 0.872778 0.247742 S\n",
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{
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"structure_string": "Rb8 Ag4 Sb4 S16\n1.0\n10.992473 0.000000 0.000000\n0.000000 8.381543 0.000000\n0.000000 8.109465 10.633179\nRb Ag Sb S\n8 4 4 16\ndirect\n0.991999 0.112505 0.262592 Rb\n0.728828 0.629873 0.010595 Rb\n0.771172 0.629873 0.510595 Rb\n0.508001 0.112505 0.762592 Rb\n0.228828 0.370127 0.489405 Rb\n0.271172 0.370127 0.989405 Rb\n0.008001 0.887495 0.737408 Rb\n0.491999 0.887495 0.237408 Rb\n0.032370 0.349497 0.779823 Ag\n0.967630 0.650503 0.220177 Ag\n0.467630 0.349497 0.279823 Ag\n0.532370 0.650503 0.720177 Ag\n0.723978 0.184218 0.459821 Sb\n0.276022 0.815782 0.540179 Sb\n0.776022 0.184218 0.959821 Sb\n0.223978 0.815782 0.040179 Sb\n0.724794 0.859977 0.656564 S\n0.922136 0.320662 0.437691 S\n0.577864 0.320662 0.937691 S\n0.431541 0.610665 0.550963 S\n0.275206 0.140023 0.343436 S\n0.568459 0.389335 0.449037 S\n0.683323 0.167653 0.292404 S\n0.422136 0.679338 0.062309 S\n0.068459 0.610665 0.050963 S\n0.775206 0.859977 0.156564 S\n0.224794 0.140023 0.843436 S\n0.183323 0.832347 0.207596 S\n0.077864 0.679338 0.562309 S\n0.816677 0.167653 0.792404 S\n0.316677 0.832347 0.707596 S\n0.931541 0.389335 0.949037 S\n",
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{
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"structure_string": "Pr1 B2 Ir3\n1.0\n2.768952 -4.795965 0.000000\n2.768952 4.795965 0.000000\n0.000000 0.000000 3.176789\nPr B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "K8 Te12\n1.0\n4.616946 0.000000 0.000000\n0.000000 10.411621 0.000000\n0.000000 0.000000 16.042681\nK Te\n8 12\ndirect\n0.724087 0.971919 0.376556 K\n0.224087 0.028081 0.123444 K\n0.275913 0.471919 0.623444 K\n0.775913 0.528081 0.876556 K\n0.275913 0.028081 0.623444 K\n0.775913 0.971919 0.876556 K\n0.724087 0.528081 0.376556 K\n0.224087 0.471919 0.123444 K\n0.196030 0.750000 0.482760 Te\n0.696030 0.250000 0.017240 Te\n0.803970 0.250000 0.517240 Te\n0.303970 0.750000 0.982760 Te\n0.294824 0.750000 0.261460 Te\n0.794824 0.250000 0.238540 Te\n0.705176 0.250000 0.738540 Te\n0.205176 0.750000 0.761460 Te\n0.696584 0.750000 0.123190 Te\n0.196584 0.250000 0.376810 Te\n0.303416 0.250000 0.876810 Te\n0.803416 0.750000 0.623190 Te\n",
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{
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"structure_string": "Na2 Ti2 P2 C2 O14\n1.0\n6.418726 0.000000 0.000000\n0.000000 5.496138 0.000000\n0.000000 0.537073 9.117976\nNa Ti P C O\n2 2 2 2 14\ndirect\n0.505514 0.770313 0.786859 Na\n0.005514 0.229687 0.213141 Na\n0.233622 0.211513 0.658378 Ti\n0.733622 0.788487 0.341622 Ti\n0.741688 0.267001 0.555134 P\n0.241688 0.732999 0.444866 P\n0.261664 0.279331 0.920065 C\n0.761664 0.720669 0.079935 C\n0.753976 0.685309 0.948839 O\n0.256110 0.061538 0.861070 O\n0.270031 0.453321 0.811147 O\n0.936346 0.213991 0.652520 O\n0.550456 0.197127 0.648434 O\n0.255019 0.883983 0.582585 O\n0.737726 0.541906 0.503620 O\n0.237726 0.458094 0.496380 O\n0.755019 0.116017 0.417415 O\n0.050456 0.802873 0.351566 O\n0.436346 0.786009 0.347480 O\n0.770031 0.546679 0.188853 O\n0.756110 0.938462 0.138930 O\n0.253976 0.314691 0.051161 O\n",
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{
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"created_at": "2022-09-04T14:39:27.497806Z",
"structure_string": "Rb1 Sb1 F6\n1.0\n3.503673 -3.934069 0.000000\n3.503673 3.934069 0.000000\n-0.913663 0.000000 5.188241\nRb Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.294790 0.211196 0.919173 F\n0.919173 0.294790 0.211196 F\n0.788804 0.080827 0.705210 F\n0.080827 0.705210 0.788804 F\n0.705210 0.788804 0.080827 F\n0.211196 0.919173 0.294790 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"F"
],
"chemical_system": "F-Rb-Sb",
"density": 3.7293538422906516,
"density_atomic": 0.055933798140880515,
"volume": 143.02622503571797,
"volume_molar": 10.766550744206622,
"formula_full": "Rb1 Sb1 F6",
"formula_reduced": "RbSbF6",
"formula_anonymous": "ABC6",
"energy": -39.85603384,
"energy_per_atom": -4.98200423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.08403384,
"band_gap": 4.8849,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.813000Z",
"spacegroup": 148
},
{
"id": "mp-1110981",
"created_at": "2022-09-04T14:39:27.510446Z",
"structure_string": "Cs2 Na1 Nd1 F6\n1.0\n0.000000 4.655177 4.655177\n4.655177 0.000000 4.655177\n4.655177 4.655177 0.000000\nCs Na Nd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.245794 0.245794 0.754206 F\n0.245794 0.754206 0.754206 F\n0.754206 0.754206 0.245794 F\n0.245794 0.754206 0.245794 F\n0.754206 0.245794 0.754206 F\n0.754206 0.245794 0.245794 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Nd",
"F"
],
"chemical_system": "Cs-F-Na-Nd",
"density": 4.502192973249622,
"density_atomic": 0.04956343629954292,
"volume": 201.7616361295801,
"volume_molar": 12.15036972740233,
"formula_full": "Cs2 Na1 Nd1 F6",
"formula_reduced": "Cs2NaNdF6",
"formula_anonymous": "ABC2D6",
"energy": -54.66767665,
"energy_per_atom": -5.466767665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.89567665,
"band_gap": 6.7399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.187000Z",
"spacegroup": 225
}
]
}