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{
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{
"id": "mp-542428",
"created_at": "2022-09-04T14:43:04.386292Z",
"structure_string": "Ba22 Sb20\n1.0\n-6.421721 6.687305 9.918345\n6.421721 -6.687305 9.918345\n6.421721 6.687305 -9.918345\nBa Sb\n22 20\ndirect\n0.432897 0.110060 0.322837 Ba\n0.567103 0.889940 0.677163 Ba\n0.212777 0.889940 0.322837 Ba\n0.787223 0.110060 0.677163 Ba\n0.148896 0.148896 0.000000 Ba\n0.851104 0.851104 0.000000 Ba\n0.565322 0.313154 0.252168 Ba\n0.434678 0.686846 0.747832 Ba\n0.939013 0.686846 0.252168 Ba\n0.060987 0.313154 0.747832 Ba\n0.100182 0.428295 0.328113 Ba\n0.899818 0.227931 0.328113 Ba\n0.899818 0.571705 0.671887 Ba\n0.100182 0.772069 0.671887 Ba\n0.304088 0.553676 0.249588 Ba\n0.695912 0.945499 0.249588 Ba\n0.695912 0.446324 0.750412 Ba\n0.304088 0.054501 0.750412 Ba\n0.335238 0.326020 0.661258 Ba\n0.664762 0.326020 0.990782 Ba\n0.335238 0.673980 0.009218 Ba\n0.664762 0.673980 0.338742 Ba\n0.385752 0.385752 0.000000 Sb\n0.614248 0.614248 0.000000 Sb\n0.244897 0.744897 0.500000 Sb\n0.755103 0.255103 0.500000 Sb\n0.848838 0.500000 0.348838 Sb\n0.151162 0.500000 0.651162 Sb\n0.500000 0.114820 0.614820 Sb\n0.500000 0.885180 0.385180 Sb\n0.395215 0.398275 0.424389 Sb\n0.604785 0.029174 0.003060 Sb\n0.026115 0.601725 0.996940 Sb\n0.973885 0.970826 0.575611 Sb\n0.604785 0.601725 0.575611 Sb\n0.395215 0.970826 0.996940 Sb\n0.973885 0.398275 0.003060 Sb\n0.026115 0.029174 0.424389 Sb\n0.129902 0.109533 0.239435 Sb\n0.870098 0.109533 0.979630 Sb\n0.129902 0.890467 0.020370 Sb\n0.870098 0.890467 0.760565 Sb\n",
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"formula_full": "Ba22 Sb20",
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"spacegroup": 71
},
{
"id": "mp-11488",
"created_at": "2022-09-04T14:39:11.641201Z",
"structure_string": "La1 Tl1\n1.0\n3.994031 0.000000 0.000000\n0.000000 3.994031 0.000000\n0.000000 0.000000 3.994031\nLa Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tl\n",
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"volume": 63.71391533486273,
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"formula_full": "La1 Tl1",
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"updated_at": "2021-11-28T01:34:42.266000Z",
"spacegroup": 221
},
{
"id": "mp-1225796",
"created_at": "2022-09-04T14:39:36.613237Z",
"structure_string": "Cu4 Se3\n1.0\n-1.887894 -3.269929 0.000000\n1.887894 -3.269929 0.000000\n0.000000 2.179952 9.627882\nCu Se\n4 3\ndirect\n0.368770 0.368770 0.106309 Cu\n0.893652 0.893652 0.680955 Cu\n0.131230 0.131230 0.393691 Cu\n0.606348 0.606348 0.819045 Cu\n0.981671 0.981671 0.945014 Se\n0.518329 0.518329 0.554986 Se\n0.750000 0.750000 0.250000 Se\n",
"nsites": 7,
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"elements": [
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"volume": 118.87121006798851,
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"formula_full": "Cu4 Se3",
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"formula_anonymous": "A3B4",
"energy": -28.50204007,
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"spacegroup": 166
},
{
"id": "mp-628781",
"created_at": "2022-09-04T14:40:28.902627Z",
"structure_string": "Ge8 Te8\n1.0\n4.089657 0.000000 0.000000\n0.000000 11.142102 0.000000\n0.000000 0.000000 13.274005\nGe Te\n8 8\ndirect\n0.518108 0.110446 0.725190 Ge\n0.481892 0.889554 0.274810 Ge\n0.018108 0.889554 0.725190 Ge\n0.018108 0.389554 0.774810 Ge\n0.981892 0.110446 0.274810 Ge\n0.481892 0.389554 0.225190 Ge\n0.518108 0.610446 0.774810 Ge\n0.981892 0.610446 0.225190 Ge\n0.481679 0.655103 0.361924 Te\n0.018321 0.655103 0.638076 Te\n0.518321 0.844897 0.861924 Te\n0.981679 0.844897 0.138076 Te\n0.518321 0.344897 0.638076 Te\n0.981679 0.344897 0.361924 Te\n0.018321 0.155103 0.861924 Te\n0.481679 0.155103 0.138076 Te\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ge-Te",
"density": 4.39778434616608,
"density_atomic": 0.02645233357360071,
"volume": 604.861569414349,
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"formula_full": "Ge8 Te8",
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"updated_at": "2021-11-28T01:35:01.476000Z",
"spacegroup": 60
},
{
"id": "mp-7",
"created_at": "2022-09-04T14:40:42.935966Z",
"structure_string": "S6\n1.0\n3.660203 -5.539839 0.000000\n3.660203 5.539839 0.000000\n-4.724527 0.000000 4.665378\nS\n6\ndirect\n0.124312 0.228228 0.897566 S\n0.228228 0.897566 0.124312 S\n0.897566 0.124312 0.228228 S\n0.875688 0.771772 0.102434 S\n0.771772 0.102434 0.875688 S\n0.102434 0.875688 0.771772 S\n",
"nsites": 6,
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"elements": [
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"density": 1.6885442388010592,
"density_atomic": 0.031712618397196635,
"volume": 189.19913596697504,
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"formula_full": "S6",
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"energy": -24.43169614,
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"total_magnetization": 8.7e-06,
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"updated_at": "2021-11-28T01:35:11.282000Z",
"spacegroup": 148
},
{
"id": "mp-1110889",
"created_at": "2022-09-04T14:47:09.600236Z",
"structure_string": "K2 Na1 Ta1 Br6\n1.0\n0.000000 5.514782 5.514782\n5.514782 0.000000 5.514782\n5.514782 5.514782 0.000000\nK Na Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.761682 0.238318 0.238318 Br\n0.238318 0.238318 0.761682 Br\n0.238318 0.761682 0.761682 Br\n0.238318 0.761682 0.238318 Br\n0.761682 0.238318 0.761682 Br\n0.761682 0.761682 0.238318 Br\n",
"nsites": 10,
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"elements": [
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"Na",
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],
"chemical_system": "Br-K-Na-Ta",
"density": 3.769963803187698,
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"volume": 335.4401502082485,
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"formula_full": "K2 Na1 Ta1 Br6",
"formula_reduced": "K2NaTaBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.71964071,
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"updated_at": "2021-11-28T01:37:53.281000Z",
"spacegroup": 225
},
{
"id": "mp-1215560",
"created_at": "2022-09-04T14:47:10.959668Z",
"structure_string": "Zr3 Nb1 Zn8\n1.0\n8.592200 -2.604015 0.000000\n8.592200 2.604015 0.000000\n7.803009 0.000000 4.440704\nZr Nb Zn\n3 1 8\ndirect\n0.625029 0.625029 0.625029 Zr\n0.001592 0.001592 0.001592 Zr\n0.498677 0.498677 0.498677 Zr\n0.124990 0.124990 0.124990 Nb\n0.563256 0.064757 0.563256 Zn\n0.062700 0.558382 0.062700 Zn\n0.064757 0.563256 0.563256 Zn\n0.558382 0.062700 0.062700 Zn\n0.812082 0.812082 0.812082 Zn\n0.312580 0.312580 0.312580 Zn\n0.563256 0.563256 0.064757 Zn\n0.062700 0.062700 0.558382 Zn\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Nb-Zn-Zr",
"density": 7.435949080586854,
"density_atomic": 0.06038812780588361,
"volume": 198.7145559235377,
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"formula_full": "Zr3 Nb1 Zn8",
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"energy": -48.86420853,
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"spacegroup": 160
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{
"id": "mp-10749",
"created_at": "2022-09-04T14:39:40.884799Z",
"structure_string": "Sr2 Cu2 Sb2\n1.0\n2.270612 -3.932816 0.000000\n2.270612 3.932816 0.000000\n0.000000 0.000000 8.878889\nSr Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
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{
"id": "mp-1073501",
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"structure_string": "Mg1 Si2\n1.0\n4.870691 -1.877621 0.000000\n4.870691 1.877621 0.000000\n4.146880 0.000000 3.170565\nMg Si\n1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.297069 0.297069 0.297069 Si\n0.702931 0.702931 0.702931 Si\n",
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{
"id": "mp-754144",
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"structure_string": "Ba2 Y2 I10\n1.0\n4.967912 7.045308 0.000000\n-4.967912 7.045308 0.000000\n0.000000 5.064591 10.759561\nBa Y I\n2 2 10\ndirect\n0.558717 0.441283 0.250000 Ba\n0.441283 0.558717 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.787610 0.745925 0.121731 I\n0.289461 0.683166 0.470495 I\n0.745925 0.787610 0.621731 I\n0.920835 0.079165 0.250000 I\n0.316834 0.710539 0.029505 I\n0.683166 0.289461 0.970495 I\n0.079165 0.920835 0.750000 I\n0.254075 0.212390 0.378269 I\n0.710539 0.316834 0.529505 I\n0.212390 0.254075 0.878269 I\n",
"nsites": 14,
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"volume": 753.1793873636042,
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"formula_full": "Ba2 Y2 I10",
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"spacegroup": 15
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{
"id": "mp-2079",
"created_at": "2022-09-04T14:46:29.658232Z",
"structure_string": "Rb4 P6\n1.0\n0.000000 4.897127 7.442134\n4.546947 0.000000 7.442134\n4.546947 4.897127 0.000000\nRb P\n4 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.723132 0.276868 0.723132 Rb\n0.276868 0.723132 0.276868 Rb\n0.853421 0.853421 0.146579 P\n0.146579 0.146579 0.853421 P\n0.720819 0.133394 0.279181 P\n0.866606 0.279181 0.133394 P\n0.279181 0.866606 0.720819 P\n0.133394 0.720819 0.866606 P\n",
"nsites": 10,
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"formula_full": "Rb4 P6",
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"spacegroup": 69
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{
"id": "mp-1220490",
"created_at": "2022-09-04T14:42:15.784166Z",
"structure_string": "Rb8 Sn2 Se8 O8\n1.0\n8.632865 0.026909 0.866173\n-2.302940 7.954688 -3.595345\n1.699469 0.472959 11.273488\nRb Sn Se O\n8 2 8 8\ndirect\n0.483564 0.811310 0.261579 Rb\n0.516436 0.188690 0.738421 Rb\n0.101800 0.861055 0.531110 Rb\n0.898200 0.138945 0.468890 Rb\n0.819186 0.614439 0.002257 Rb\n0.180814 0.385561 0.997743 Rb\n0.799537 0.038869 0.859472 Rb\n0.200463 0.961131 0.140528 Rb\n0.643809 0.328599 0.256132 Sn\n0.356191 0.671401 0.743868 Sn\n0.798782 0.636710 0.341121 Se\n0.201218 0.363290 0.658879 Se\n0.892885 0.178559 0.188292 Se\n0.107115 0.821441 0.811708 Se\n0.452996 0.248558 0.459157 Se\n0.547004 0.751442 0.540843 Se\n0.504854 0.291151 0.074219 Se\n0.495146 0.708849 0.925781 Se\n0.994621 0.610822 0.196128 O\n0.005379 0.389178 0.803872 O\n0.691253 0.930998 0.611923 O\n0.308747 0.069002 0.388078 O\n0.822388 0.977016 0.199582 O\n0.177612 0.022984 0.800418 O\n0.142083 0.708685 0.247833 O\n0.857917 0.291315 0.752167 O\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.298000Z",
"spacegroup": 2
}
]
}