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{
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{
"id": "mp-989573",
"created_at": "2022-09-04T14:39:33.169948Z",
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{
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{
"id": "mp-1183355",
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"formula_full": "Ba6 Y2",
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},
{
"id": "mp-862260",
"created_at": "2022-09-04T14:45:13.551539Z",
"structure_string": "Sc2 Zn6\n1.0\n2.953695 -5.115950 0.000000\n2.953695 5.115950 0.000000\n0.000000 0.000000 4.394061\nSc Zn\n2 6\ndirect\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.840841 0.681682 0.750000 Zn\n0.318318 0.159159 0.750000 Zn\n0.159159 0.318318 0.250000 Zn\n0.681682 0.840841 0.250000 Zn\n0.159159 0.840841 0.250000 Zn\n0.840841 0.159159 0.750000 Zn\n",
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{
"id": "mp-1222651",
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"structure_string": "Li2 Mg1 Ge1\n1.0\n0.000000 3.224525 3.224525\n3.224525 0.000000 3.224525\n3.224525 3.224525 0.000000\nLi Mg Ge\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ge\n",
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"density": 2.74452653451209,
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{
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"structure_string": "In16 Ag36\n1.0\n10.065400 0.000000 0.000000\n0.000000 10.065400 0.000000\n0.000000 0.000000 10.065400\nIn Ag\n16 36\ndirect\n0.189745 0.189745 0.533683 In\n0.810255 0.466317 0.189745 In\n0.466317 0.810255 0.189745 In\n0.810255 0.533683 0.810255 In\n0.533683 0.810255 0.810255 In\n0.189745 0.810255 0.466317 In\n0.810255 0.189745 0.466317 In\n0.533683 0.189745 0.189745 In\n0.466317 0.189745 0.810255 In\n0.189745 0.466317 0.810255 In\n0.189745 0.533683 0.189745 In\n0.810255 0.810255 0.533683 In\n0.123485 0.876515 0.876515 In\n0.876515 0.876515 0.123485 In\n0.876515 0.123485 0.876515 In\n0.123485 0.123485 0.123485 In\n0.681913 0.681913 0.027960 Ag\n0.318087 0.972040 0.681913 Ag\n0.972040 0.318087 0.681913 Ag\n0.318087 0.027960 0.318087 Ag\n0.027960 0.318087 0.318087 Ag\n0.681913 0.318087 0.972040 Ag\n0.318087 0.681913 0.972040 Ag\n0.027960 0.681913 0.681913 Ag\n0.972040 0.681913 0.318087 Ag\n0.681913 0.972040 0.318087 Ag\n0.681913 0.027960 0.681913 Ag\n0.318087 0.318087 0.027960 Ag\n0.500000 0.500000 0.144127 Ag\n0.855873 0.500000 0.500000 Ag\n0.144127 0.500000 0.500000 Ag\n0.500000 0.144127 0.500000 Ag\n0.604732 0.604732 0.604732 Ag\n0.395268 0.604732 0.395268 Ag\n0.395268 0.395268 0.604732 Ag\n0.604732 0.395268 0.395268 Ag\n0.831168 0.831168 0.831168 Ag\n0.168832 0.831168 0.168832 Ag\n0.168832 0.168832 0.831168 Ag\n0.831168 0.168832 0.168832 Ag\n0.325042 0.325042 0.325042 Ag\n0.674958 0.325042 0.674958 Ag\n0.674958 0.674958 0.325042 Ag\n0.325042 0.674958 0.674958 Ag\n0.000000 0.000000 0.356770 Ag\n0.000000 0.356770 0.000000 Ag\n0.000000 0.643230 0.000000 Ag\n0.643230 0.000000 0.000000 Ag\n0.356770 0.000000 0.000000 Ag\n0.000000 0.000000 0.643230 Ag\n0.500000 0.500000 0.855873 Ag\n0.500000 0.855873 0.500000 Ag\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "In16 Ag36",
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{
"id": "mp-646824",
"created_at": "2022-09-04T14:46:58.033205Z",
"structure_string": "Ca6 Ag16\n1.0\n-5.018675 5.018675 5.018675\n5.018675 -5.018675 5.018675\n5.018675 5.018675 -5.018675\nCa Ag\n6 16\ndirect\n0.277568 0.000000 0.277568 Ca\n0.000000 0.722432 0.722432 Ca\n0.722432 0.722432 0.000000 Ca\n0.277568 0.277568 0.000000 Ca\n0.722432 0.000000 0.722432 Ca\n0.000000 0.277568 0.277568 Ca\n0.686824 0.343412 0.343412 Ag\n0.000000 0.343412 0.656588 Ag\n0.343412 0.686824 0.343412 Ag\n0.656588 0.000000 0.343412 Ag\n0.343412 0.343412 0.686824 Ag\n0.656588 0.313176 0.656588 Ag\n0.656588 0.343412 0.000000 Ag\n0.656588 0.656588 0.313176 Ag\n0.343412 0.000000 0.656588 Ag\n0.500000 0.000000 0.000000 Ag\n0.343412 0.656588 0.000000 Ag\n0.313176 0.656588 0.656588 Ag\n0.000000 0.656588 0.343412 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1096261",
"created_at": "2022-09-04T14:48:07.977942Z",
"structure_string": "Mg1 Ga1 Pt2\n1.0\n-4.795613 5.573196 7.882486\n4.795613 -5.573196 7.882486\n4.795613 5.573196 -7.882486\nMg Ga Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n0.000000 0.259053 0.259053 Pt\n0.000000 0.740947 0.740947 Pt\n",
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{
"id": "mp-24662",
"created_at": "2022-09-04T14:41:09.915451Z",
"structure_string": "Rb8 Mg6 H20\n1.0\n3.023253 -7.080168 0.000000\n3.023253 7.080168 0.000000\n0.000000 0.000000 13.568273\nRb Mg H\n8 6 20\ndirect\n0.040927 0.959073 0.639408 Rb\n0.959073 0.040927 0.360592 Rb\n0.459073 0.540927 0.139408 Rb\n0.540927 0.459073 0.860592 Rb\n0.242849 0.757151 0.894745 Rb\n0.757151 0.242849 0.105255 Rb\n0.257151 0.742849 0.394745 Rb\n0.742849 0.257151 0.605255 Rb\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.377732 0.622268 0.656637 Mg\n0.622268 0.377732 0.343363 Mg\n0.122268 0.877732 0.156637 Mg\n0.877732 0.122268 0.843363 Mg\n0.243897 0.756103 0.648084 H\n0.756103 0.243897 0.351916 H\n0.256103 0.743897 0.148084 H\n0.743897 0.256103 0.851916 H\n0.027371 0.972629 0.856256 H\n0.972629 0.027371 0.143744 H\n0.472629 0.527371 0.356256 H\n0.527371 0.472629 0.643744 H\n0.139213 0.360787 0.750000 H\n0.360787 0.139213 0.250000 H\n0.860787 0.639213 0.250000 H\n0.639213 0.860787 0.750000 H\n0.384791 0.187502 0.460452 H\n0.187502 0.384791 0.539548 H\n0.687502 0.884791 0.960452 H\n0.884791 0.687502 0.039548 H\n0.812498 0.615209 0.460452 H\n0.615209 0.812498 0.539548 H\n0.312498 0.115209 0.039548 H\n0.115209 0.312498 0.960452 H\n",
"nsites": 34,
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"elements": [
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"formula_full": "Rb8 Mg6 H20",
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{
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"structure_string": "Mg12 Bi2 Mo2\n1.0\n5.129538 0.000000 0.000000\n0.000000 6.197563 0.000000\n0.000000 0.000000 10.930138\nMg Bi Mo\n12 2 2\ndirect\n0.500000 0.248082 0.416696 Mg\n0.500000 0.751918 0.416696 Mg\n0.000000 0.766135 0.083498 Mg\n0.000000 0.233865 0.083498 Mg\n0.000000 0.000000 0.326732 Mg\n0.000000 0.500000 0.338394 Mg\n0.500000 0.748082 0.916696 Mg\n0.500000 0.251918 0.916696 Mg\n0.000000 0.266135 0.583498 Mg\n0.000000 0.733865 0.583498 Mg\n0.000000 0.500000 0.826732 Mg\n0.000000 0.000000 0.838394 Mg\n0.500000 0.500000 0.168506 Bi\n0.500000 0.000000 0.668506 Bi\n0.500000 0.000000 0.165976 Mo\n0.500000 0.500000 0.665976 Mo\n",
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{
"id": "mp-1074667",
"created_at": "2022-09-04T14:43:05.448894Z",
"structure_string": "Mg8 Si4\n1.0\n5.424821 0.000000 0.000000\n0.081687 6.263688 0.000000\n2.552264 0.155425 7.250701\nMg Si\n8 4\ndirect\n0.229233 0.631216 0.517216 Mg\n0.798829 0.875624 0.917552 Mg\n0.771316 0.875318 0.446258 Mg\n0.805653 0.376958 0.877640 Mg\n0.228684 0.124682 0.553742 Mg\n0.201171 0.124376 0.082448 Mg\n0.194347 0.623042 0.122360 Mg\n0.770767 0.368784 0.482784 Mg\n0.627895 0.173745 0.215269 Si\n0.351193 0.427928 0.790438 Si\n0.372105 0.826255 0.784731 Si\n0.648807 0.572072 0.209562 Si\n",
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{
"id": "mp-3138",
"created_at": "2022-09-04T14:47:04.678916Z",
"structure_string": "Na16 Sn2 Sb8\n1.0\n0.000000 7.466559 7.466559\n7.466559 0.000000 7.466559\n7.466559 7.466559 0.000000\nNa Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.020255 0.020255 0.479745 Na\n0.770255 0.229745 0.229745 Na\n0.229745 0.770255 0.770255 Na\n0.770255 0.770255 0.229745 Na\n0.770255 0.229745 0.770255 Na\n0.229745 0.770255 0.229745 Na\n0.479745 0.020255 0.479745 Na\n0.479745 0.020255 0.020255 Na\n0.020255 0.479745 0.479745 Na\n0.020255 0.479745 0.020255 Na\n0.229745 0.229745 0.770255 Na\n0.479745 0.479745 0.020255 Na\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.415397 0.861534 0.861534 Sb\n0.861534 0.861534 0.861534 Sb\n0.834603 0.388466 0.388466 Sb\n0.388466 0.388466 0.388466 Sb\n0.388466 0.388466 0.834603 Sb\n0.861534 0.415397 0.861534 Sb\n0.861534 0.861534 0.415397 Sb\n0.388466 0.834603 0.388466 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"Sn",
"Sb"
],
"chemical_system": "Na-Sb-Sn",
"density": 3.1501571375115383,
"density_atomic": 0.03123070936035792,
"volume": 832.5139112274722,
"volume_molar": 19.28275368488455,
"formula_full": "Na16 Sn2 Sb8",
"formula_reduced": "Na8SnSb4",
"formula_anonymous": "AB4C8",
"energy": -73.82131458,
"energy_per_atom": -2.8392813300000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.28531458,
"band_gap": 0.2672000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.527000Z",
"spacegroup": 227
}
]
}