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{
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{
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{
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"structure_string": "Ba2 Sb1 I1\n1.0\n-6.570421 6.712476 9.464604\n6.570421 -6.712476 9.464604\n6.570421 6.712476 -9.464604\nBa Sb I\n2 1 1\ndirect\n0.000000 0.234663 0.234663 Ba\n0.000000 0.765337 0.765337 Ba\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 I\n",
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{
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{
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"structure_string": "Sr4 Ru6 Cl1 O18\n1.0\n-4.677141 4.677141 4.677141\n4.677141 -4.677141 4.677141\n4.677141 4.677141 -4.677141\nSr Ru Cl O\n4 6 1 18\ndirect\n0.000000 0.000000 0.374389 Sr\n0.625611 0.625611 0.625611 Sr\n0.000000 0.374389 0.000000 Sr\n0.374389 0.000000 0.000000 Sr\n0.500000 0.663451 0.163451 Ru\n0.336549 0.836549 0.500000 Ru\n0.836549 0.500000 0.336549 Ru\n0.500000 0.336549 0.836549 Ru\n0.163451 0.500000 0.663451 Ru\n0.663451 0.163451 0.500000 Ru\n0.000000 0.000000 0.000000 Cl\n0.647197 0.956199 0.266464 O\n0.380733 0.733536 0.689735 O\n0.690998 0.310265 0.043801 O\n0.689735 0.380733 0.733536 O\n0.043801 0.690998 0.310265 O\n0.266464 0.647197 0.956199 O\n0.310265 0.043801 0.690998 O\n0.956199 0.266464 0.647197 O\n0.733536 0.689735 0.380733 O\n0.352803 0.619267 0.309002 O\n0.619267 0.309002 0.352803 O\n0.309002 0.352803 0.619267 O\n0.626578 0.626578 0.000000 O\n0.626578 0.000000 0.626578 O\n0.000000 0.373422 0.373422 O\n0.373422 0.000000 0.373422 O\n0.000000 0.626578 0.626578 O\n0.373422 0.373422 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:39:12.021978Z",
"structure_string": "Dy6 Al2 Fe2 S14\n1.0\n4.781888 -8.282472 0.000000\n4.781888 8.282472 0.000000\n0.000000 0.000000 6.019035\nDy Al Fe S\n6 2 2 14\ndirect\n0.772302 0.143742 0.233555 Dy\n0.371440 0.227698 0.233555 Dy\n0.856258 0.628560 0.233555 Dy\n0.227698 0.856258 0.733555 Dy\n0.628560 0.772302 0.733555 Dy\n0.143742 0.371440 0.733555 Dy\n0.666667 0.333333 0.662941 Al\n0.333333 0.666667 0.162941 Al\n0.000000 0.000000 0.048418 Fe\n0.000000 0.000000 0.548418 Fe\n0.868099 0.088039 0.805692 S\n0.219940 0.131901 0.805692 S\n0.911961 0.780060 0.805692 S\n0.131901 0.911961 0.305692 S\n0.780060 0.868099 0.305692 S\n0.088039 0.219940 0.305692 S\n0.909571 0.423561 0.507403 S\n0.513989 0.090429 0.507403 S\n0.576439 0.486011 0.507403 S\n0.090429 0.576439 0.007403 S\n0.486011 0.909571 0.007403 S\n0.423561 0.513989 0.007403 S\n0.666667 0.333333 0.032393 S\n0.333333 0.666667 0.532393 S\n",
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{
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"structure_string": "Hg1 Ge3\n1.0\n4.395510 0.000000 0.000000\n0.000000 4.395510 0.000000\n0.000000 0.000000 4.395510\nHg Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
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"structure_string": "Li10 Nb6 O2 F36\n1.0\n-6.465421 6.465421 4.126245\n6.465421 -6.465421 4.126245\n6.465421 6.465421 -4.126245\nLi Nb O F\n10 6 2 36\ndirect\n0.231313 0.908123 0.156600 Li\n0.731313 0.574713 0.323190 Li\n0.408123 0.731313 0.156600 Li\n0.908123 0.751523 0.676810 Li\n0.869612 0.369612 0.500000 Li\n0.369612 0.869612 0.500000 Li\n0.074713 0.231313 0.323190 Li\n0.574713 0.251523 0.843400 Li\n0.251523 0.408123 0.676810 Li\n0.751523 0.074713 0.843400 Li\n0.245369 0.245369 0.000000 Nb\n0.745369 0.745369 0.000000 Nb\n0.812682 0.312682 0.164222 Nb\n0.312682 0.148460 0.500000 Nb\n0.148460 0.648460 0.835778 Nb\n0.648460 0.812682 0.500000 Nb\n0.028182 0.028182 0.000000 O\n0.528182 0.528182 0.000000 O\n0.431610 0.260055 0.125054 F\n0.931610 0.806557 0.171556 F\n0.762408 0.442447 0.079770 F\n0.262408 0.182638 0.319961 F\n0.639699 0.139699 0.943903 F\n0.139699 0.195796 0.500000 F\n0.580641 0.080641 0.174114 F\n0.080641 0.906527 0.500000 F\n0.790430 0.428848 0.337967 F\n0.290430 0.952463 0.361582 F\n0.069124 0.569124 0.262053 F\n0.569124 0.307071 0.500000 F\n0.942447 0.262408 0.079770 F\n0.442447 0.362677 0.680039 F\n0.260055 0.135001 0.828444 F\n0.760055 0.931610 0.125054 F\n0.928848 0.290430 0.337967 F\n0.428848 0.090881 0.638418 F\n0.952463 0.590881 0.662033 F\n0.452463 0.790430 0.361582 F\n0.806557 0.635001 0.874946 F\n0.306557 0.431610 0.171556 F\n0.682638 0.762408 0.319961 F\n0.182638 0.862677 0.920230 F\n0.307071 0.807071 0.737947 F\n0.807071 0.069124 0.500000 F\n0.590881 0.928848 0.638418 F\n0.090881 0.452463 0.662033 F\n0.906527 0.406527 0.825886 F\n0.406527 0.580641 0.500000 F\n0.195796 0.695796 0.056097 F\n0.695796 0.639699 0.500000 F\n0.362677 0.682638 0.920230 F\n0.862677 0.942447 0.680039 F\n0.635001 0.760055 0.828444 F\n0.135001 0.306557 0.874946 F\n",
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{
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"structure_string": "Ga4 Fe4 N8\n1.0\n5.427438 0.000000 0.000000\n0.000000 6.286087 0.000000\n0.000000 0.000000 5.100552\nGa Fe N\n4 4 8\ndirect\n0.587381 0.377326 0.006077 Ga\n0.412619 0.622674 0.506077 Ga\n0.912619 0.877326 0.506077 Ga\n0.087381 0.122674 0.006077 Ga\n0.573456 0.875477 0.001759 Fe\n0.426544 0.124523 0.501759 Fe\n0.926544 0.375477 0.501759 Fe\n0.073456 0.624523 0.001759 Fe\n0.597234 0.367699 0.395854 N\n0.402766 0.632301 0.895854 N\n0.902766 0.867699 0.895854 N\n0.097234 0.132301 0.395854 N\n0.577330 0.878226 0.366310 N\n0.422669 0.121774 0.866310 N\n0.922670 0.378226 0.866310 N\n0.077330 0.621774 0.366310 N\n",
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{
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{
"id": "mp-770128",
"created_at": "2022-09-04T14:39:14.598331Z",
"structure_string": "Cs12 Ti4 O14\n1.0\n10.115186 0.000000 0.000000\n0.000000 7.327924 0.000000\n0.000000 7.038682 10.176020\nCs Ti O\n12 4 14\ndirect\n0.210380 0.593699 0.780395 Cs\n0.349780 0.954986 0.424619 Cs\n0.474790 0.203936 0.050459 Cs\n0.974790 0.796064 0.449541 Cs\n0.710380 0.406301 0.719605 Cs\n0.849780 0.045014 0.075381 Cs\n0.150220 0.954986 0.924619 Cs\n0.289620 0.593699 0.280395 Cs\n0.025210 0.203936 0.550459 Cs\n0.525210 0.796064 0.949541 Cs\n0.650220 0.045014 0.575381 Cs\n0.789620 0.406301 0.219605 Cs\n0.135022 0.321383 0.127558 Ti\n0.635022 0.678617 0.372442 Ti\n0.364978 0.321383 0.627558 Ti\n0.864978 0.678617 0.872442 Ti\n0.000000 0.500000 0.000000 O\n0.910550 0.745834 0.711105 O\n0.714937 0.511052 0.926371 O\n0.661888 0.932459 0.364954 O\n0.161888 0.067541 0.135046 O\n0.214937 0.488948 0.573629 O\n0.410550 0.254166 0.788895 O\n0.500000 0.500000 0.500000 O\n0.589450 0.745834 0.211105 O\n0.785063 0.511052 0.426371 O\n0.838112 0.932459 0.864954 O\n0.338112 0.067541 0.635046 O\n0.285063 0.488948 0.073629 O\n0.089450 0.254166 0.288895 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Ti",
"O"
],
"chemical_system": "Cs-O-Ti",
"density": 4.425706347647199,
"density_atomic": 0.03977301127164884,
"volume": 754.2803283136051,
"volume_molar": 15.141274365345145,
"formula_full": "Cs12 Ti4 O14",
"formula_reduced": "Cs6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -186.39493464,
"energy_per_atom": -6.213164488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.77693464,
"band_gap": 3.6622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.209000Z",
"spacegroup": 14
}
]
}