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{
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{
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"formula_full": "Ba6 Sb6 F33",
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{
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"structure_string": "Ba2 Ce1 V1 O6\n1.0\n0.000000 -4.223401 -4.223401\n4.223401 0.000000 -4.223401\n4.223401 -4.223401 0.000000\nBa Ce V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 V\n0.733425 0.266575 0.266575 O\n0.266575 0.733425 0.733425 O\n0.733425 0.266575 0.733425 O\n0.266575 0.733425 0.266575 O\n0.733425 0.733425 0.266575 O\n0.266575 0.266575 0.733425 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ba2 Ce1 V1 O6",
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{
"id": "mp-1097256",
"created_at": "2022-09-04T14:48:07.692457Z",
"structure_string": "Li2 Ga1 Hg1\n1.0\n-5.460114 5.573614 7.705546\n5.460114 -5.573614 7.705546\n5.460114 5.573614 -7.705546\nLi Ga Hg\n2 1 1\ndirect\n0.244165 0.000000 0.244165 Li\n0.755835 0.000000 0.755835 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
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"formula_full": "Li2 Ga1 Hg1",
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"spacegroup": 71
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{
"id": "mp-7591",
"created_at": "2022-09-04T14:47:59.442481Z",
"structure_string": "Ge1 As1\n1.0\n-1.866595 1.866595 3.029037\n1.866595 -1.866595 3.029037\n1.866595 1.866595 -3.029037\nGe As\n1 1\ndirect\n0.998054 0.998054 0.000000 Ge\n0.415946 0.415946 0.000000 As\n",
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},
{
"id": "mp-1078505",
"created_at": "2022-09-04T14:47:58.002812Z",
"structure_string": "Dy2 Sn6\n1.0\n2.205971 -11.073051 0.000000\n2.205971 11.073051 0.000000\n0.000000 0.000000 4.452267\nDy Sn\n2 6\ndirect\n0.483147 0.516853 0.500000 Dy\n0.213238 0.786762 0.000000 Dy\n0.100136 0.899864 0.500000 Sn\n0.728478 0.271522 0.500000 Sn\n0.864196 0.135804 0.500000 Sn\n0.974418 0.025582 0.000000 Sn\n0.363156 0.636844 0.000000 Sn\n0.599231 0.400769 0.000000 Sn\n",
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"formula_full": "Dy2 Sn6",
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{
"id": "mp-866813",
"created_at": "2022-09-04T14:47:59.941292Z",
"structure_string": "Ca16 Sn8 S32\n1.0\n7.170775 0.000000 0.000000\n0.000000 11.782636 0.000000\n0.000000 0.000000 16.807509\nCa Sn S\n16 8 32\ndirect\n0.771880 0.994839 0.123252 Ca\n0.228120 0.494839 0.876748 Ca\n0.271880 0.494839 0.376748 Ca\n0.728120 0.994839 0.623252 Ca\n0.807301 0.882616 0.380054 Ca\n0.192699 0.382616 0.619946 Ca\n0.307301 0.382616 0.119946 Ca\n0.692699 0.882616 0.880054 Ca\n0.818539 0.631416 0.188030 Ca\n0.181461 0.131416 0.811970 Ca\n0.318539 0.131416 0.311970 Ca\n0.681461 0.631416 0.688030 Ca\n0.790066 0.245156 0.449381 Ca\n0.209934 0.745156 0.550619 Ca\n0.290066 0.745156 0.050619 Ca\n0.709934 0.245156 0.949381 Ca\n0.719199 0.602798 0.471520 Sn\n0.280801 0.102798 0.528480 Sn\n0.219199 0.102798 0.028480 Sn\n0.780801 0.602798 0.971520 Sn\n0.811611 0.274560 0.236179 Sn\n0.188389 0.774560 0.763821 Sn\n0.311611 0.774560 0.263821 Sn\n0.688389 0.274560 0.736179 Sn\n0.525765 0.934860 0.259977 S\n0.474235 0.434860 0.740023 S\n0.025765 0.434860 0.240023 S\n0.974235 0.934860 0.759977 S\n0.546917 0.462126 0.982340 S\n0.453083 0.962126 0.017660 S\n0.046917 0.962126 0.517660 S\n0.953083 0.462126 0.482340 S\n0.545147 0.325580 0.322827 S\n0.454853 0.825580 0.677173 S\n0.045147 0.825580 0.177173 S\n0.954853 0.325580 0.822827 S\n0.569367 0.043375 0.466799 S\n0.430633 0.543375 0.533201 S\n0.069367 0.543375 0.033201 S\n0.930633 0.043375 0.966799 S\n0.641308 0.665727 0.340861 S\n0.358692 0.165727 0.659139 S\n0.141308 0.165727 0.159139 S\n0.858692 0.665727 0.840861 S\n0.638193 0.224954 0.118743 S\n0.361807 0.724954 0.881257 S\n0.138193 0.724954 0.381257 S\n0.861807 0.224954 0.618743 S\n0.694820 0.766810 0.047478 S\n0.305180 0.266810 0.952522 S\n0.194820 0.266810 0.452522 S\n0.805180 0.766810 0.547478 S\n0.912437 0.110984 0.317882 S\n0.087563 0.610984 0.682118 S\n0.412437 0.610984 0.182118 S\n0.587563 0.110984 0.817882 S\n",
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{
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"structure_string": "Li2 Ga1 Au1\n1.0\n0.000000 3.123694 3.123694\n3.123694 0.000000 3.123694\n3.123694 3.123694 0.000000\nLi Ga Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Au\n",
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{
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"structure_string": "Sr2 Cu2 Ru1 Pb2 Cl1 O8\n1.0\n2.772246 -2.781772 0.000000\n2.772246 2.781772 0.000000\n0.000000 0.000000 15.342374\nSr Cu Ru Pb Cl O\n2 2 1 2 1 8\ndirect\n0.495756 0.495756 0.642370 Sr\n0.495756 0.495756 0.357630 Sr\n0.998897 0.998897 0.767736 Cu\n0.998897 0.998897 0.232264 Cu\n0.976214 0.976214 0.500000 Ru\n0.499809 0.499809 0.877417 Pb\n0.499809 0.499809 0.122583 Pb\n0.999574 0.999574 0.000000 Cl\n0.999401 0.498912 0.780167 O\n0.498912 0.999401 0.780167 O\n0.999401 0.498912 0.219833 O\n0.498912 0.999401 0.219833 O\n0.010480 0.010480 0.626837 O\n0.010480 0.010480 0.373163 O\n0.950450 0.480437 0.500000 O\n0.480437 0.950450 0.500000 O\n",
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{
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"structure_string": "Ca1 Eu1 Fe1 Sb1 O6\n1.0\n-0.000000 -3.995658 -3.995658\n3.995658 0.000000 -3.995658\n3.995658 -3.995658 -0.000000\nCa Eu Fe Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sb\n0.749041 0.250959 0.250959 O\n0.250959 0.749041 0.749041 O\n0.749041 0.250959 0.749041 O\n0.250959 0.749041 0.250959 O\n0.749041 0.749041 0.250959 O\n0.250959 0.250959 0.749041 O\n",
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{
"id": "mp-559940",
"created_at": "2022-09-04T14:47:58.875349Z",
"structure_string": "Al4 S8 N4 Cl24\n1.0\n13.796914 0.000000 0.000000\n0.000000 6.411500 0.000000\n0.000000 1.281834 13.326896\nAl S N Cl\n4 8 4 24\ndirect\n0.750000 0.155192 0.984110 Al\n0.750000 0.006367 0.466384 Al\n0.250000 0.844808 0.015890 Al\n0.250000 0.993633 0.533616 Al\n0.406866 0.367267 0.835904 S\n0.479708 0.744626 0.342622 S\n0.593134 0.632733 0.164096 S\n0.020292 0.744626 0.342622 S\n0.906866 0.632733 0.164096 S\n0.979708 0.255374 0.657378 S\n0.093134 0.367267 0.835904 S\n0.520292 0.255374 0.657378 S\n0.948774 0.730613 0.255481 N\n0.051226 0.269387 0.744519 N\n0.551226 0.730613 0.255481 N\n0.448774 0.269387 0.744519 N\n0.750000 0.700007 0.414405 Cl\n0.378940 0.946165 0.087860 Cl\n0.880840 0.170199 0.415232 Cl\n0.250000 0.028872 0.370647 Cl\n0.750000 0.024029 0.140253 Cl\n0.619160 0.170199 0.415232 Cl\n0.750000 0.971128 0.629353 Cl\n0.016274 0.624858 0.863670 Cl\n0.983726 0.375142 0.136330 Cl\n0.250000 0.975971 0.859747 Cl\n0.885869 0.498816 0.647901 Cl\n0.621060 0.053835 0.912140 Cl\n0.750000 0.493310 0.980981 Cl\n0.878940 0.053835 0.912140 Cl\n0.250000 0.299993 0.585595 Cl\n0.614131 0.498816 0.647901 Cl\n0.121060 0.946165 0.087860 Cl\n0.250000 0.506690 0.019019 Cl\n0.516274 0.375142 0.136330 Cl\n0.483726 0.624858 0.863670 Cl\n0.385869 0.501184 0.352099 Cl\n0.380840 0.829801 0.584768 Cl\n0.119160 0.829801 0.584768 Cl\n0.114131 0.501184 0.352099 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S",
"density": 1.7907785709468997,
"density_atomic": 0.033930431204016606,
"volume": 1178.8827486302293,
"volume_molar": 17.74849462946734,
"formula_full": "Al4 S8 N4 Cl24",
"formula_reduced": "AlS2NCl6",
"formula_anonymous": "ABC2D6",
"energy": -168.03125714,
"energy_per_atom": -4.2007814285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.85125714,
"band_gap": 1.6507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.514000Z",
"spacegroup": 11
},
{
"id": "mp-1225178",
"created_at": "2022-09-04T14:48:04.052763Z",
"structure_string": "Er1 Co10 Mo2\n1.0\n0.000000 0.000000 4.668560\n-4.207333 4.197457 2.334280\n-4.207333 -4.197457 -2.334280\nEr Co Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.710270 0.789730 0.210270 Co\n0.289730 0.210270 0.789730 Co\n0.500000 0.781911 0.781911 Co\n0.500000 0.218089 0.218089 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.640997 0.359003 0.640997 Co\n0.359003 0.640997 0.359003 Co\n0.000000 0.357719 0.357719 Mo\n0.000000 0.642281 0.642281 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Co",
"Mo"
],
"chemical_system": "Co-Er-Mo",
"density": 9.551400334836584,
"density_atomic": 0.07883830335424305,
"volume": 164.8944668632363,
"volume_molar": 7.6385976153504975,
"formula_full": "Er1 Co10 Mo2",
"formula_reduced": "Er(Co5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -97.86893777,
"energy_per_atom": -7.528379828461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.86893777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4555193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.516000Z",
"spacegroup": 71
}
]
}