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{
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{
"id": "mp-1214559",
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"spacegroup": 62
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{
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"structure_string": "Ba1 Si1 F6\n1.0\n3.175740 -3.666594 0.000000\n3.175740 3.666594 0.000000\n-1.057576 0.000000 4.734001\nBa Si F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.747997 0.747997 0.075819 F\n0.075819 0.747997 0.747997 F\n0.924181 0.252003 0.252003 F\n0.252003 0.252003 0.924181 F\n0.252003 0.924181 0.252003 F\n0.747997 0.075819 0.747997 F\n",
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},
{
"id": "mp-1214886",
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"structure_string": "Ba3 Si1 F12\n1.0\n-2.152293 -3.727882 -6.467544\n-3.798073 -6.578456 -3.334787\n-5.090478 7.324626 1.667394\nBa Si F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.761935 0.495593 0.783761 F\n0.238065 0.504407 0.216239 F\n0.648892 0.058994 0.580279 F\n0.238065 0.288168 0.783761 F\n0.351108 0.941006 0.419721 F\n0.761935 0.711832 0.216239 F\n0.086623 0.993487 0.860316 F\n0.351108 0.521285 0.580279 F\n0.913377 0.006513 0.139684 F\n0.648892 0.478715 0.419721 F\n0.913377 0.866829 0.860316 F\n0.086623 0.133171 0.139684 F\n",
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{
"id": "mp-1227733",
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{
"id": "mp-1103397",
"created_at": "2022-09-04T14:44:04.088639Z",
"structure_string": "Ba2 Sn2 F8\n1.0\n4.422544 0.000000 0.000000\n0.000000 4.422544 0.000000\n0.000000 0.000000 11.214510\nBa Sn F\n2 2 8\ndirect\n0.000000 0.500000 0.632317 Ba\n0.500000 0.000000 0.367683 Ba\n0.000000 0.500000 0.128684 Sn\n0.500000 0.000000 0.871316 Sn\n0.000000 0.000000 0.812955 F\n0.500000 0.500000 0.812955 F\n0.500000 0.500000 0.187045 F\n0.000000 0.000000 0.187045 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.317010 F\n0.500000 0.000000 0.682990 F\n",
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"formula_full": "Ba2 Sn2 F8",
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{
"id": "mp-1044595",
"created_at": "2022-09-04T14:43:37.147220Z",
"structure_string": "Ba6 Sn6 F33\n1.0\n3.902134 -6.758694 0.000000\n3.902134 6.758694 0.000000\n0.000000 0.000000 15.001672\nBa Sn F\n6 6 33\ndirect\n0.849740 0.813747 0.657342 Ba\n0.477949 0.080267 0.809256 Ba\n0.964007 0.150260 0.990675 Ba\n0.919733 0.397682 0.475923 Ba\n0.602318 0.522051 0.142589 Ba\n0.186253 0.035993 0.324008 Ba\n0.874727 0.636186 0.897908 Sn\n0.171584 0.464327 0.727249 Sn\n0.535673 0.707257 0.393916 Sn\n0.761459 0.125273 0.231242 Sn\n0.292743 0.828416 0.060583 Sn\n0.363814 0.238541 0.564575 Sn\n0.997070 0.724817 0.047379 F\n0.756299 0.344332 0.944735 F\n0.727747 0.002930 0.380712 F\n0.488228 0.150285 0.466529 F\n0.884815 0.951924 0.182390 F\n0.276339 0.252530 0.188165 F\n0.849715 0.337943 0.133196 F\n0.747470 0.023810 0.854831 F\n0.067109 0.115185 0.515723 F\n0.586718 0.954797 0.080270 F\n0.662057 0.511772 0.799862 F\n0.275183 0.272253 0.714046 F\n0.685716 0.688401 0.973322 F\n0.332308 0.093348 0.020936 F\n0.002685 0.314284 0.306655 F\n0.655668 0.411966 0.611402 F\n0.289353 0.782750 0.928431 F\n0.368079 0.413282 0.413603 F\n0.289911 0.726257 0.405755 F\n0.311599 0.997315 0.639988 F\n0.436346 0.710089 0.739088 F\n0.906652 0.238960 0.687603 F\n0.761040 0.667692 0.354270 F\n0.493396 0.710647 0.261765 F\n0.045203 0.631921 0.746936 F\n0.048076 0.932891 0.849056 F\n0.588034 0.243701 0.278068 F\n0.155255 0.398648 0.856401 F\n0.243393 0.844745 0.189734 F\n0.273743 0.563654 0.072422 F\n0.976190 0.723661 0.521498 F\n0.217250 0.506604 0.595098 F\n0.601352 0.756607 0.523068 F\n",
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{
"id": "mp-1206078",
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{
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{
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{
"id": "mp-1041328",
"created_at": "2022-09-04T14:41:02.318901Z",
"structure_string": "Ba4 Zn4 Sn4 F28\n1.0\n10.435990 0.000000 0.000000\n0.000000 5.832462 0.000000\n0.000000 0.476014 9.958018\nBa Zn Sn F\n4 4 4 28\ndirect\n0.323966 0.731950 0.495358 Ba\n0.823966 0.268050 0.004642 Ba\n0.676034 0.268050 0.504642 Ba\n0.176034 0.731950 0.995358 Ba\n0.391762 0.302569 0.806730 Zn\n0.891762 0.697431 0.693270 Zn\n0.108238 0.302569 0.306730 Zn\n0.608238 0.697431 0.193270 Zn\n0.600889 0.799234 0.817571 Sn\n0.399111 0.200766 0.182429 Sn\n0.899111 0.799234 0.317571 Sn\n0.100889 0.200766 0.682429 Sn\n0.445986 0.860546 0.121150 F\n0.073613 0.624465 0.382696 F\n0.716825 0.509944 0.756034 F\n0.283175 0.490056 0.243966 F\n0.460625 0.094053 0.377491 F\n0.796703 0.754651 0.509665 F\n0.782006 0.976540 0.755044 F\n0.960625 0.905947 0.122509 F\n0.426387 0.624465 0.882696 F\n0.216825 0.490056 0.743966 F\n0.054014 0.860546 0.621150 F\n0.554014 0.139454 0.878850 F\n0.282006 0.023460 0.744956 F\n0.963795 0.591161 0.868507 F\n0.539375 0.905947 0.622509 F\n0.039375 0.094053 0.877491 F\n0.217994 0.023460 0.244956 F\n0.945986 0.139454 0.378850 F\n0.463795 0.408839 0.631493 F\n0.926387 0.375535 0.617304 F\n0.036205 0.408839 0.131493 F\n0.717994 0.976540 0.255044 F\n0.536205 0.591161 0.368507 F\n0.296703 0.245349 0.990335 F\n0.203297 0.245349 0.490335 F\n0.703297 0.754651 0.009665 F\n0.573613 0.375535 0.117304 F\n0.783175 0.509944 0.256034 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Sn",
"F"
],
"chemical_system": "Ba-F-Sn-Zn",
"density": 4.979918240954537,
"density_atomic": 0.06599355320593417,
"volume": 606.119811054562,
"volume_molar": 9.125347048987939,
"formula_full": "Ba4 Zn4 Sn4 F28",
"formula_reduced": "BaZnSnF7",
"formula_anonymous": "ABCD7",
"energy": -204.35955268,
"energy_per_atom": -5.108988817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.42355268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.155000Z",
"spacegroup": 14
},
{
"id": "mp-17918",
"created_at": "2022-09-04T14:48:07.676181Z",
"structure_string": "Ba8 Sn4 S12 F8\n1.0\n6.307652 0.000000 0.000000\n0.000000 6.434909 0.000000\n0.000000 0.000000 19.595414\nBa Sn S F\n8 4 12 8\ndirect\n0.247259 0.497633 0.423102 Ba\n0.747259 0.002367 0.076898 Ba\n0.252741 0.997633 0.576898 Ba\n0.752741 0.502367 0.923102 Ba\n0.752741 0.502367 0.576898 Ba\n0.252741 0.997633 0.923102 Ba\n0.747259 0.002367 0.423102 Ba\n0.247259 0.497633 0.076898 Ba\n0.157420 0.584822 0.750000 Sn\n0.657420 0.915178 0.750000 Sn\n0.342580 0.084822 0.250000 Sn\n0.842580 0.415178 0.250000 Sn\n0.744725 0.515573 0.137907 S\n0.763456 0.542231 0.750000 S\n0.736544 0.042231 0.250000 S\n0.236544 0.457769 0.250000 S\n0.244725 0.984427 0.362093 S\n0.755275 0.015573 0.862093 S\n0.255275 0.484427 0.637907 S\n0.255275 0.484427 0.862093 S\n0.744725 0.515573 0.362093 S\n0.244725 0.984427 0.137907 S\n0.263456 0.957769 0.750000 S\n0.755275 0.015573 0.637907 S\n0.499121 0.252472 0.999244 F\n0.999121 0.247528 0.500756 F\n0.500879 0.747528 0.499244 F\n0.499121 0.252472 0.500756 F\n0.999121 0.247528 0.999244 F\n0.000879 0.752472 0.499244 F\n0.500879 0.747528 0.000756 F\n0.000879 0.752472 0.000756 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Sn",
"S",
"F"
],
"chemical_system": "Ba-F-S-Sn",
"density": 4.4056796815465145,
"density_atomic": 0.04023327636325505,
"volume": 795.3615239057567,
"volume_molar": 14.968059537651788,
"formula_full": "Ba8 Sn4 S12 F8",
"formula_reduced": "Ba2SnS3F2",
"formula_anonymous": "AB2C2D3",
"energy": -175.75274839,
"energy_per_atom": -5.4922733871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.02074839,
"band_gap": 2.2578000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.693000Z",
"spacegroup": 62
}
]
}