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{
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"results": [
{
"id": "mp-1189647",
"created_at": "2022-09-04T14:40:04.844497Z",
"structure_string": "Ba1 Fe4 Sb12\n1.0\n-4.623501 4.623501 4.623501\n4.623501 -4.623501 4.623501\n4.623501 4.623501 -4.623501\nBa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.337917 0.174447 0.836529 Sb\n0.662083 0.825553 0.163471 Sb\n0.662083 0.498612 0.836529 Sb\n0.337917 0.501388 0.163471 Sb\n0.174447 0.836529 0.337917 Sb\n0.825553 0.163471 0.662083 Sb\n0.498612 0.836529 0.662083 Sb\n0.501388 0.163471 0.337917 Sb\n0.836529 0.337917 0.174447 Sb\n0.163471 0.662083 0.825553 Sb\n0.836529 0.662083 0.498612 Sb\n0.163471 0.337917 0.501388 Sb\n",
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{
"id": "mp-504563",
"created_at": "2022-09-04T14:40:10.681224Z",
"structure_string": "Ba4 Fe8 Se12\n1.0\n5.424690 0.000000 0.000000\n0.000000 9.198872 0.000000\n0.000000 0.000000 12.160433\nBa Fe Se\n4 8 12\ndirect\n0.250000 0.520540 0.185465 Ba\n0.750000 0.479460 0.814535 Ba\n0.750000 0.020540 0.314535 Ba\n0.250000 0.979460 0.685465 Ba\n0.999917 0.360993 0.494543 Fe\n0.499917 0.639007 0.505457 Fe\n0.000083 0.860993 0.005457 Fe\n0.500083 0.139007 0.994543 Fe\n0.000083 0.639007 0.505457 Fe\n0.500083 0.360993 0.494543 Fe\n0.999917 0.139007 0.994543 Fe\n0.499917 0.860993 0.005457 Fe\n0.250000 0.231221 0.361376 Se\n0.750000 0.768779 0.638624 Se\n0.750000 0.731221 0.138624 Se\n0.250000 0.268779 0.861376 Se\n0.250000 0.490567 0.632457 Se\n0.750000 0.509433 0.367543 Se\n0.750000 0.990567 0.867543 Se\n0.250000 0.009433 0.132457 Se\n0.250000 0.810524 0.402438 Se\n0.750000 0.189476 0.597562 Se\n0.750000 0.310524 0.097562 Se\n0.250000 0.689476 0.902438 Se\n",
"nsites": 24,
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"elements": [
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"density": 5.318568614546303,
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"volume_molar": 15.226433872425579,
"formula_full": "Ba4 Fe8 Se12",
"formula_reduced": "BaFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -142.38650513,
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"updated_at": "2021-11-28T01:34:51.657000Z",
"spacegroup": 62
},
{
"id": "mp-1229328",
"created_at": "2022-09-04T14:48:17.004572Z",
"structure_string": "Ba18 Fe8 Se32\n1.0\n18.007139 7.049681 0.000000\n-18.007139 7.049681 0.000000\n0.000000 6.988181 7.107039\nBa Fe Se\n18 8 32\ndirect\n0.625602 0.374398 0.500000 Ba\n0.375123 0.624877 0.000000 Ba\n0.866162 0.403555 0.157047 Ba\n0.596445 0.133838 0.842953 Ba\n0.270481 0.308537 0.080833 Ba\n0.691463 0.729519 0.919167 Ba\n0.155708 0.622040 0.341098 Ba\n0.377960 0.844292 0.658902 Ba\n0.728785 0.691236 0.419857 Ba\n0.308764 0.271215 0.580143 Ba\n0.568773 0.891158 0.161078 Ba\n0.108842 0.431227 0.838922 Ba\n0.980964 0.798622 0.878178 Ba\n0.201378 0.019036 0.121822 Ba\n0.423039 0.100893 0.338903 Ba\n0.899107 0.576961 0.661097 Ba\n0.016941 0.202115 0.627895 Ba\n0.797885 0.983059 0.372105 Ba\n0.956026 0.294569 0.334920 Fe\n0.705431 0.043974 0.665080 Fe\n0.540290 0.376906 0.913273 Fe\n0.623094 0.459710 0.086727 Fe\n0.039230 0.701610 0.174325 Fe\n0.298390 0.960770 0.825675 Fe\n0.460861 0.623622 0.586450 Fe\n0.376378 0.539139 0.413550 Fe\n0.645151 0.551590 0.229148 Se\n0.448410 0.354849 0.770852 Se\n0.121790 0.526959 0.090493 Se\n0.473041 0.878210 0.909507 Se\n0.354451 0.447133 0.271621 Se\n0.552867 0.645549 0.728379 Se\n0.881008 0.472771 0.428153 Se\n0.527229 0.118992 0.571847 Se\n0.078761 0.291179 0.225126 Se\n0.708821 0.921239 0.774874 Se\n0.556580 0.267312 0.900027 Se\n0.732688 0.443420 0.099973 Se\n0.918387 0.706300 0.280477 Se\n0.293700 0.081613 0.719523 Se\n0.448138 0.736004 0.596697 Se\n0.263996 0.551862 0.403303 Se\n0.614986 0.745374 0.261796 Se\n0.254626 0.385014 0.738204 Se\n0.121929 0.753225 0.882691 Se\n0.246775 0.878071 0.117309 Se\n0.386026 0.254918 0.236860 Se\n0.745082 0.613974 0.763140 Se\n0.873655 0.245846 0.621888 Se\n0.754154 0.126345 0.378112 Se\n0.123147 0.876853 0.500000 Se\n0.870234 0.129766 0.000000 Se\n0.047897 0.024264 0.607412 Se\n0.975736 0.952103 0.392588 Se\n0.463018 0.964829 0.263061 Se\n0.035171 0.536982 0.736939 Se\n0.951816 0.975592 0.893603 Se\n0.024408 0.048184 0.106397 Se\n",
"nsites": 58,
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"elements": [
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],
"chemical_system": "Ba-Fe-Se",
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"volume": 1804.4002424288574,
"volume_molar": 18.735090081525353,
"formula_full": "Ba18 Fe8 Se32",
"formula_reduced": "Ba9(FeSe4)4",
"formula_anonymous": "A4B9C16",
"energy": -306.16333418,
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"updated_at": "2021-11-28T01:38:59.429000Z",
"spacegroup": 5
},
{
"id": "mp-1102153",
"created_at": "2022-09-04T14:41:54.256727Z",
"structure_string": "Ba2 Fe4 Se6\n1.0\n4.566781 -6.034954 0.000000\n4.566781 6.034954 0.000000\n0.000000 0.000000 5.463671\nBa Fe Se\n2 4 6\ndirect\n0.314167 0.685833 0.750000 Ba\n0.685833 0.314167 0.250000 Ba\n0.138795 0.138795 0.000000 Fe\n0.138795 0.138795 0.500000 Fe\n0.861205 0.861205 0.000000 Fe\n0.861205 0.861205 0.500000 Fe\n0.866322 0.133678 0.750000 Se\n0.133678 0.866322 0.250000 Se\n0.410040 0.170641 0.750000 Se\n0.170641 0.410040 0.250000 Se\n0.589960 0.829359 0.250000 Se\n0.829359 0.589960 0.750000 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.358270392429783,
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"volume": 301.1609686527455,
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"formula_full": "Ba2 Fe4 Se6",
"formula_reduced": "BaFe2Se3",
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"energy": -71.16147369999999,
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"updated_at": "2021-11-28T01:35:34.693000Z",
"spacegroup": 63
},
{
"id": "mp-567429",
"created_at": "2022-09-04T14:42:48.593639Z",
"structure_string": "Ba6 Fe6 Se14\n1.0\n5.510054 -9.543694 0.000000\n5.510054 9.543694 0.000000\n0.000000 0.000000 7.353359\nBa Fe Se\n6 6 14\ndirect\n0.371854 0.185927 0.504021 Ba\n0.628146 0.814073 0.004021 Ba\n0.185927 0.371854 0.004021 Ba\n0.185927 0.814073 0.004021 Ba\n0.814073 0.628146 0.504021 Ba\n0.814073 0.185927 0.504021 Ba\n0.254865 0.745135 0.488591 Fe\n0.745135 0.490269 0.988591 Fe\n0.254865 0.509731 0.488591 Fe\n0.490269 0.745135 0.488591 Fe\n0.509731 0.254865 0.988591 Fe\n0.745135 0.254865 0.988591 Fe\n0.725434 0.862717 0.576034 Se\n0.454843 0.545157 0.314675 Se\n0.137283 0.862717 0.576034 Se\n0.666667 0.333333 0.247536 Se\n0.333333 0.666667 0.747536 Se\n0.454843 0.909685 0.314675 Se\n0.862717 0.725434 0.076034 Se\n0.545157 0.090315 0.814675 Se\n0.137283 0.274566 0.576034 Se\n0.274566 0.137283 0.076034 Se\n0.909685 0.454843 0.814675 Se\n0.545157 0.454843 0.814675 Se\n0.090315 0.545157 0.314675 Se\n0.862717 0.137283 0.076034 Se\n",
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"formula_full": "Ba6 Fe6 Se14",
"formula_reduced": "Ba3Fe3Se7",
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"energy": -145.54056646,
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"updated_at": "2021-11-28T01:35:49.300000Z",
"spacegroup": 186
},
{
"id": "mp-1077893",
"created_at": "2022-09-04T14:41:24.838366Z",
"structure_string": "Ba1 Fe2 Se4\n1.0\n-3.976561 3.976561 2.641286\n3.976561 -3.976561 2.641286\n3.976561 3.976561 -2.641286\nBa Fe Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.300426 0.119974 0.420400 Se\n0.699574 0.880026 0.579600 Se\n0.880026 0.300426 0.180452 Se\n0.119974 0.699574 0.819548 Se\n",
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{
"id": "mp-1195255",
"created_at": "2022-09-04T14:44:07.556726Z",
"structure_string": "Ba8 Fe6 Se20\n1.0\n8.805465 0.000000 0.000000\n0.000000 8.868733 0.000000\n0.000000 4.961185 11.901533\nBa Fe Se\n8 6 20\ndirect\n0.122174 0.439599 0.333903 Ba\n0.377826 0.439599 0.833903 Ba\n0.877826 0.560401 0.666097 Ba\n0.622174 0.560401 0.166097 Ba\n0.653402 0.969469 0.346069 Ba\n0.846598 0.969469 0.846069 Ba\n0.346598 0.030531 0.653931 Ba\n0.153402 0.030531 0.153931 Ba\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.710443 0.277469 0.527006 Fe\n0.789557 0.277469 0.027006 Fe\n0.289557 0.722531 0.472994 Fe\n0.210443 0.722531 0.972994 Fe\n0.022339 0.823413 0.412117 Se\n0.477661 0.823413 0.912117 Se\n0.977661 0.176587 0.587883 Se\n0.522339 0.176587 0.087883 Se\n0.222829 0.024396 0.408254 Se\n0.277171 0.024396 0.908254 Se\n0.777171 0.975604 0.591746 Se\n0.722829 0.975604 0.091746 Se\n0.777301 0.562229 0.413020 Se\n0.722699 0.562229 0.913020 Se\n0.222699 0.437771 0.586980 Se\n0.277301 0.437771 0.086980 Se\n0.607144 0.283382 0.697582 Se\n0.892856 0.283382 0.197582 Se\n0.392856 0.716618 0.302418 Se\n0.107144 0.716618 0.802418 Se\n0.490741 0.274501 0.409392 Se\n0.009259 0.274501 0.909392 Se\n0.509259 0.725499 0.590608 Se\n0.990741 0.725499 0.090608 Se\n",
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"formula_full": "Ba8 Fe6 Se20",
"formula_reduced": "Ba4Fe3Se10",
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"updated_at": "2021-11-28T01:36:26.617000Z",
"spacegroup": 14
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{
"id": "mp-1191973",
"created_at": "2022-09-04T14:42:53.231682Z",
"structure_string": "Ba8 Fe4 Se12\n1.0\n4.454208 0.000000 0.000000\n0.000000 12.686451 0.000000\n0.000000 0.000000 12.974471\nBa Fe Se\n8 4 12\ndirect\n0.250000 0.324177 0.981023 Ba\n0.250000 0.824177 0.518977 Ba\n0.750000 0.675823 0.018977 Ba\n0.750000 0.175823 0.481023 Ba\n0.250000 0.988362 0.175071 Ba\n0.250000 0.488362 0.324929 Ba\n0.750000 0.011638 0.824929 Ba\n0.750000 0.511638 0.675071 Ba\n0.250000 0.245319 0.698756 Fe\n0.250000 0.745319 0.801244 Fe\n0.750000 0.754681 0.301244 Fe\n0.750000 0.254681 0.198756 Fe\n0.250000 0.366326 0.553914 Se\n0.250000 0.866326 0.946086 Se\n0.750000 0.633674 0.446086 Se\n0.750000 0.133674 0.053914 Se\n0.250000 0.062358 0.640592 Se\n0.250000 0.562358 0.859408 Se\n0.750000 0.937642 0.359408 Se\n0.750000 0.437642 0.140592 Se\n0.250000 0.724510 0.211444 Se\n0.250000 0.224510 0.288556 Se\n0.750000 0.275490 0.788556 Se\n0.750000 0.775490 0.711444 Se\n",
"nsites": 24,
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"formula_full": "Ba8 Fe4 Se12",
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{
"id": "mp-1190259",
"created_at": "2022-09-04T14:47:08.438169Z",
"structure_string": "Ba6 U2 Fe2 Se12\n1.0\n6.339608 3.660174 4.629667\n-6.339608 3.660174 4.629667\n0.000000 -7.320349 4.629667\nBa U Fe Se\n6 2 2 12\ndirect\n0.133526 0.366486 0.749999 Ba\n0.366486 0.749999 0.133526 Ba\n0.749999 0.133526 0.366486 Ba\n0.633526 0.249999 0.866486 Ba\n0.249999 0.866486 0.633526 Ba\n0.866486 0.633526 0.249999 Ba\n0.249996 0.249996 0.249996 U\n0.749996 0.749996 0.749996 U\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.411636 0.202418 0.536060 Se\n0.202418 0.536060 0.411636 Se\n0.536060 0.411636 0.202418 Se\n0.911636 0.036060 0.702418 Se\n0.036060 0.702418 0.911636 Se\n0.702418 0.911636 0.036060 Se\n0.588363 0.797597 0.463952 Se\n0.797597 0.463952 0.588363 Se\n0.463952 0.588363 0.797597 Se\n0.088363 0.963952 0.297597 Se\n0.963952 0.297597 0.088363 Se\n0.297597 0.088363 0.963952 Se\n",
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{
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{
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{
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]
}