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{
"id": "mp-1114014",
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{
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"structure_string": "Rb2 Na1 Sm1 F6\n1.0\n-4.561369 -4.561369 0.000000\n-4.561369 0.000000 -4.561369\n0.000000 -4.561369 -4.561369\nRb Na Sm 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 Sm\n0.753941 0.753941 0.246059 F\n0.246059 0.246059 0.753941 F\n0.753941 0.246059 0.753941 F\n0.246059 0.753941 0.246059 F\n0.246059 0.753941 0.753941 F\n0.753941 0.246059 0.246059 F\n",
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{
"id": "mp-8333",
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"structure_string": "Rb8 Na8 Sn8 F48\n1.0\n8.337377 0.000000 0.000000\n0.000000 11.172238 0.000000\n0.000000 0.000000 13.384590\nRb Na Sn F\n8 8 8 48\ndirect\n0.500000 0.750000 0.575035 Rb\n0.000000 0.250000 0.924965 Rb\n0.500000 0.250000 0.424965 Rb\n0.000000 0.750000 0.075035 Rb\n0.000000 0.750000 0.631483 Rb\n0.500000 0.250000 0.868517 Rb\n0.000000 0.250000 0.368517 Rb\n0.500000 0.750000 0.131483 Rb\n0.754975 0.075077 0.642539 Na\n0.254975 0.924923 0.857461 Na\n0.745025 0.575077 0.857461 Na\n0.245025 0.424923 0.642539 Na\n0.245025 0.924923 0.357461 Na\n0.745025 0.075077 0.142539 Na\n0.254975 0.424923 0.142539 Na\n0.754975 0.575077 0.357461 Na\n0.751050 0.425410 0.135136 Sn\n0.251050 0.574590 0.364864 Sn\n0.748950 0.925410 0.364864 Sn\n0.248950 0.074590 0.135136 Sn\n0.248950 0.574590 0.864864 Sn\n0.748950 0.425410 0.635136 Sn\n0.251050 0.074590 0.635136 Sn\n0.751050 0.925410 0.864864 Sn\n0.710464 0.876439 0.722325 F\n0.210464 0.123561 0.777675 F\n0.789536 0.376439 0.777675 F\n0.289536 0.623561 0.722325 F\n0.289536 0.123561 0.277675 F\n0.789536 0.876439 0.222325 F\n0.210464 0.623561 0.222325 F\n0.710464 0.376439 0.277675 F\n0.811398 0.978434 0.002346 F\n0.311398 0.021566 0.497654 F\n0.688602 0.478434 0.497654 F\n0.188602 0.521566 0.002346 F\n0.188602 0.021566 0.997654 F\n0.688602 0.978434 0.502346 F\n0.311398 0.521566 0.502346 F\n0.811398 0.478434 0.997654 F\n0.981101 0.883514 0.839760 F\n0.521391 0.970461 0.883945 F\n0.481101 0.116486 0.660240 F\n0.018899 0.616486 0.839760 F\n0.018899 0.116486 0.160240 F\n0.518899 0.883514 0.339760 F\n0.481101 0.616486 0.339760 F\n0.981101 0.383514 0.160240 F\n0.788218 0.762248 0.423723 F\n0.288218 0.237752 0.076277 F\n0.711782 0.262248 0.076277 F\n0.211782 0.737752 0.423723 F\n0.211782 0.237752 0.576277 F\n0.711782 0.762248 0.923723 F\n0.288218 0.737752 0.923723 F\n0.788218 0.262248 0.576277 F\n0.785292 0.594925 0.184432 F\n0.285292 0.405075 0.315568 F\n0.714708 0.094925 0.315568 F\n0.214708 0.905075 0.184432 F\n0.214708 0.405075 0.815568 F\n0.714708 0.594925 0.684432 F\n0.285292 0.905075 0.684432 F\n0.785292 0.094925 0.815568 F\n0.521391 0.470461 0.116055 F\n0.021391 0.529539 0.383945 F\n0.978609 0.970461 0.383945 F\n0.478609 0.029539 0.116055 F\n0.478609 0.529539 0.883945 F\n0.978609 0.470461 0.616055 F\n0.021391 0.029539 0.616055 F\n0.518899 0.383514 0.660240 F\n",
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"formula_full": "Rb8 Na8 Sn8 F48",
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{
"id": "mp-556968",
"created_at": "2022-09-04T14:41:05.305421Z",
"structure_string": "Rb8 Na24 Sn8 O32\n1.0\n-6.483256 6.483256 7.630935\n6.483256 -6.483256 7.630935\n6.483256 6.483256 -7.630935\nRb Na Sn O\n8 24 8 32\ndirect\n0.944972 0.939328 0.467070 Rb\n0.227902 0.194972 0.505644 Rb\n0.472258 0.477902 0.532930 Rb\n0.060672 0.527742 0.005644 Rb\n0.805028 0.310672 0.032930 Rb\n0.522098 0.055028 0.994356 Rb\n0.277742 0.772098 0.967070 Rb\n0.689328 0.722258 0.494356 Rb\n0.029782 0.658843 0.310397 Na\n0.667308 0.800593 0.860040 Na\n0.557268 0.917308 0.366715 Na\n0.408843 0.598446 0.129060 Na\n0.809447 0.442732 0.360040 Na\n0.840172 0.159991 0.363885 Na\n0.401554 0.530615 0.810397 Na\n0.909828 0.090009 0.136115 Na\n0.280615 0.970218 0.629060 Na\n0.192732 0.332692 0.133285 Na\n0.082692 0.449407 0.639960 Na\n0.840009 0.203894 0.680181 Na\n0.909991 0.046106 0.819819 Na\n0.796106 0.476287 0.636115 Na\n0.940553 0.807268 0.139960 Na\n0.953894 0.773713 0.863885 Na\n0.469385 0.279782 0.870940 Na\n0.199407 0.059447 0.866715 Na\n0.550593 0.190553 0.633285 Na\n0.720218 0.591157 0.189603 Na\n0.341157 0.651554 0.370940 Na\n0.348446 0.719385 0.689603 Na\n0.523713 0.159828 0.319819 Na\n0.226287 0.090172 0.180181 Na\n0.642614 0.856213 0.139488 Sn\n0.253126 0.892614 0.286402 Sn\n0.716725 0.503126 0.860512 Sn\n0.143787 0.283275 0.786402 Sn\n0.107386 0.393787 0.360512 Sn\n0.606213 0.966725 0.713598 Sn\n0.033275 0.746874 0.639488 Sn\n0.496874 0.357386 0.213598 Sn\n0.830437 0.941176 0.190273 O\n0.600088 0.372018 0.120610 O\n0.235954 0.162391 0.745122 O\n0.332731 0.759168 0.245122 O\n0.359836 0.169563 0.110740 O\n0.058824 0.249096 0.889260 O\n0.837609 0.582731 0.073563 O\n0.520522 0.399912 0.771931 O\n0.691176 0.000904 0.610740 O\n0.149912 0.877982 0.379390 O\n0.764473 0.019364 0.903799 O\n0.498591 0.770522 0.620610 O\n0.251409 0.479478 0.879390 O\n0.999096 0.609836 0.690273 O\n0.240832 0.485954 0.573563 O\n0.769364 0.365565 0.754891 O\n0.750904 0.640164 0.809727 O\n0.980636 0.884435 0.745109 O\n0.115565 0.860674 0.096201 O\n0.919563 0.308824 0.309727 O\n0.912391 0.667269 0.426437 O\n0.634435 0.389326 0.403799 O\n0.610674 0.014473 0.245109 O\n0.139326 0.235527 0.254891 O\n0.229478 0.850088 0.728069 O\n0.627982 0.748591 0.228069 O\n0.509168 0.764046 0.926437 O\n0.985527 0.230636 0.596201 O\n0.417269 0.490832 0.254878 O\n0.122018 0.501409 0.271931 O\n0.390164 0.080437 0.389260 O\n0.514046 0.087609 0.754878 O\n",
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"volume": 1282.9924091493508,
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"formula_full": "Rb8 Na24 Sn8 O32",
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{
"id": "mp-1110698",
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"structure_string": "Rb2 Na1 Ta1 Br6\n1.0\n0.000000 5.539489 5.539489\n5.539489 0.000000 5.539489\n5.539489 5.539489 0.000000\nRb Na Ta 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 Ta\n0.762313 0.237687 0.237687 Br\n0.237687 0.237687 0.762313 Br\n0.237687 0.762313 0.762313 Br\n0.237687 0.762313 0.237687 Br\n0.762313 0.237687 0.762313 Br\n0.762313 0.762313 0.237687 Br\n",
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{
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{
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{
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{
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"structure_string": "Rb2 Na1 Tb1 F6\n1.0\n-4.502441 -4.502441 0.000000\n-4.502441 0.000000 -4.502441\n0.000000 -4.502441 -4.502441\nRb Na Tb 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 Tb\n0.756545 0.756545 0.243455 F\n0.243455 0.243455 0.756545 F\n0.756545 0.243455 0.756545 F\n0.243455 0.756545 0.243455 F\n0.243455 0.756545 0.756545 F\n0.756545 0.243455 0.243455 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"F"
],
"chemical_system": "F-Na-Rb-Tb",
"density": 4.246627127473535,
"density_atomic": 0.05478049001633444,
"volume": 182.5467424080763,
"volume_molar": 10.99322178060897,
"formula_full": "Rb2 Na1 Tb1 F6",
"formula_reduced": "Rb2NaTbF6",
"formula_anonymous": "ABC2D6",
"energy": -55.20105101,
"energy_per_atom": -5.520105101,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -52.42905101,
"band_gap": 6.4622,
"is_gap_direct": true,
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"total_magnetization": 0.0003158,
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"updated_at": "2021-11-28T01:37:01.514000Z",
"spacegroup": 225
},
{
"id": "mp-15626",
"created_at": "2022-09-04T14:46:00.250313Z",
"structure_string": "Rb2 Na1 Ti1 F6\n1.0\n0.000000 4.332635 4.332635\n4.332635 0.000000 4.332635\n4.332635 4.332635 0.000000\nRb Na Ti 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 Ti\n0.769268 0.230732 0.230732 F\n0.230732 0.230732 0.769268 F\n0.230732 0.769268 0.769268 F\n0.230732 0.769268 0.230732 F\n0.769268 0.230732 0.769268 F\n0.769268 0.769268 0.230732 F\n",
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"elements": [
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"Ti",
"F"
],
"chemical_system": "F-Na-Rb-Ti",
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"density_atomic": 0.061477145357077434,
"volume": 162.66207453057626,
"volume_molar": 9.79573909136741,
"formula_full": "Rb2 Na1 Ti1 F6",
"formula_reduced": "Rb2NaTiF6",
"formula_anonymous": "ABC2D6",
"energy": -55.78693227000001,
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"energy_uncorrected": -53.01493227,
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"updated_at": "2021-11-28T01:37:20.521000Z",
"spacegroup": 225
},
{
"id": "mp-556185",
"created_at": "2022-09-04T14:44:21.749307Z",
"structure_string": "Rb2 Na2 Ti2 O6\n1.0\n5.594050 2.976220 0.000000\n-5.594050 2.976220 0.000000\n0.000000 0.261471 5.580149\nRb Na Ti O\n2 2 2 6\ndirect\n0.732543 0.267457 0.750000 Rb\n0.267457 0.732543 0.250000 Rb\n0.424514 0.575486 0.750000 Na\n0.575486 0.424514 0.250000 Na\n0.948351 0.051649 0.250000 Ti\n0.051649 0.948351 0.750000 Ti\n0.777383 0.795160 0.997886 O\n0.204840 0.222617 0.502114 O\n0.789635 0.210365 0.250000 O\n0.222617 0.204840 0.002114 O\n0.795160 0.777383 0.497886 O\n0.210365 0.789635 0.750000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Rb-Ti",
"density": 3.6519825481036925,
"density_atomic": 0.06458238514339737,
"volume": 185.80917959836032,
"volume_molar": 9.324741950345384,
"formula_full": "Rb2 Na2 Ti2 O6",
"formula_reduced": "RbNaTiO3",
"formula_anonymous": "ABCD3",
"energy": -83.38797801,
"energy_per_atom": -6.9489981675,
"energy_above_hull": null,
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"energy_uncorrected": -79.26597801,
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"total_magnetization": 0.0002613,
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"updated_at": "2021-11-28T01:36:33.302000Z",
"spacegroup": 15
}
]
}