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{
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{
"id": "mp-1226897",
"created_at": "2022-09-04T14:41:54.734692Z",
"structure_string": "Cd8 Hg2 Se10\n1.0\n2.205314 -3.819716 0.000000\n2.205314 3.819716 0.000000\n0.000000 0.000000 35.936312\nCd Hg Se\n8 2 10\ndirect\n0.000000 0.000000 0.100238 Cd\n0.000000 0.000000 0.300081 Cd\n0.000000 0.000000 0.500092 Cd\n0.000000 0.000000 0.700057 Cd\n0.000000 0.000000 0.900214 Cd\n0.333333 0.666667 0.200064 Cd\n0.333333 0.666667 0.400089 Cd\n0.333333 0.666667 0.600079 Cd\n0.333333 0.666667 0.799964 Hg\n0.333333 0.666667 0.999944 Hg\n0.000000 0.000000 0.025419 Se\n0.000000 0.000000 0.224920 Se\n0.000000 0.000000 0.424910 Se\n0.000000 0.000000 0.624886 Se\n0.000000 0.000000 0.825385 Se\n0.333333 0.666667 0.124941 Se\n0.333333 0.666667 0.324912 Se\n0.333333 0.666667 0.524906 Se\n0.333333 0.666667 0.724431 Se\n0.333333 0.666667 0.924467 Se\n",
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{
"id": "mp-1096580",
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"structure_string": "Be2 Os1 Au1\n1.0\n-4.335592 4.853932 6.806931\n4.335592 -4.853932 6.806931\n4.335592 4.853932 -6.806931\nBe Os Au\n2 1 1\ndirect\n0.000000 0.244663 0.244663 Be\n0.000000 0.755337 0.755337 Be\n0.000000 0.000000 0.000000 Os\n0.000000 0.500000 0.500000 Au\n",
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"updated_at": "2021-11-28T01:35:34.497000Z",
"spacegroup": 71
},
{
"id": "mp-1255847",
"created_at": "2022-09-04T14:46:17.660558Z",
"structure_string": "Na1 Al3\n1.0\n-2.405896 2.405896 3.354932\n2.405896 -2.405896 3.354932\n2.405896 2.405896 -3.354932\nNa Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750001 0.250001 0.500000 Al\n0.250001 0.750001 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
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"density": 2.2218305543243337,
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"volume": 77.67788882571763,
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"formula_full": "Na1 Al3",
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"total_magnetization": 5.22e-05,
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"updated_at": "2021-11-28T01:37:28.171000Z",
"spacegroup": 225
},
{
"id": "mp-1184301",
"created_at": "2022-09-04T14:39:06.938923Z",
"structure_string": "Ga6 Ag2\n1.0\n2.907178 -5.035381 0.000000\n2.907178 5.035381 0.000000\n0.000000 0.000000 5.142811\nGa Ag\n6 2\ndirect\n0.166501 0.333002 0.250000 Ga\n0.666998 0.833499 0.250000 Ga\n0.166501 0.833499 0.250000 Ga\n0.833499 0.666998 0.750000 Ga\n0.333002 0.166501 0.750000 Ga\n0.833499 0.166501 0.750000 Ga\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
"nsites": 8,
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"updated_at": "2021-11-28T01:34:27.107000Z",
"spacegroup": 194
},
{
"id": "mp-8411",
"created_at": "2022-09-04T14:39:59.798265Z",
"structure_string": "Na4 Ag2 As2\n1.0\n3.707806 -4.453001 0.000000\n3.707806 4.453001 0.000000\n0.000000 0.000000 5.706198\nNa Ag As\n4 2 2\ndirect\n0.030805 0.674998 0.250000 Na\n0.969195 0.325002 0.750000 Na\n0.674998 0.030805 0.250000 Na\n0.325002 0.969195 0.750000 Na\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.787979 0.787979 0.750000 As\n0.212021 0.212021 0.250000 As\n",
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"density": 4.032090592384096,
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"formula_full": "Na4 Ag2 As2",
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"updated_at": "2021-11-28T01:34:44.970000Z",
"spacegroup": 63
},
{
"id": "mp-1074652",
"created_at": "2022-09-04T14:40:17.367161Z",
"structure_string": "Mg4 Si2\n1.0\n4.193237 0.000000 0.000000\n0.000000 4.193237 0.000000\n0.000000 0.000000 6.872002\nMg Si\n4 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.357904 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.642096 Mg\n0.500000 0.000000 0.745854 Si\n0.000000 0.500000 0.254146 Si\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.1079819145013854,
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"volume": 120.83203665677046,
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"formula_full": "Mg4 Si2",
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"formula_anonymous": "AB2",
"energy": -17.49561097,
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"updated_at": "2021-11-28T01:34:51.603000Z",
"spacegroup": 129
},
{
"id": "mp-1022459",
"created_at": "2022-09-04T14:41:15.185683Z",
"structure_string": "Mg12 Zr2 Si2\n1.0\n4.823857 0.000000 0.000000\n0.000000 6.412731 0.000000\n0.000000 0.000000 10.847667\nMg Zr Si\n12 2 2\ndirect\n0.000000 0.251571 0.081933 Mg\n0.000000 0.748429 0.081933 Mg\n0.000000 0.500000 0.833154 Mg\n0.500000 0.254503 0.916590 Mg\n0.500000 0.745497 0.916590 Mg\n0.500000 0.500000 0.667506 Mg\n0.000000 0.751571 0.581933 Mg\n0.000000 0.248429 0.581933 Mg\n0.000000 0.000000 0.333154 Mg\n0.500000 0.754503 0.416590 Mg\n0.500000 0.245497 0.416590 Mg\n0.500000 0.000000 0.167506 Mg\n0.000000 0.500000 0.323387 Zr\n0.000000 0.000000 0.823387 Zr\n0.500000 0.500000 0.178906 Si\n0.500000 0.000000 0.678906 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zr",
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],
"chemical_system": "Mg-Si-Zr",
"density": 2.624096087439804,
"density_atomic": 0.047681091687323346,
"volume": 335.5627867105613,
"volume_molar": 12.63003959618036,
"formula_full": "Mg12 Zr2 Si2",
"formula_reduced": "Mg6ZrSi",
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"energy": -46.65296721,
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"updated_at": "2021-11-28T01:35:15.432000Z",
"spacegroup": 38
},
{
"id": "mp-1201574",
"created_at": "2022-09-04T14:40:28.041590Z",
"structure_string": "In4 Hg12 P6 Cl18\n1.0\n10.941627 0.000000 0.000000\n0.000000 10.541113 0.000000\n0.000000 4.900271 9.931462\nIn Hg P Cl\n4 12 6 18\ndirect\n0.874771 0.359769 0.910216 In\n0.374771 0.640231 0.089784 In\n0.745324 0.692233 0.670191 In\n0.245324 0.307767 0.329809 In\n0.482350 0.171396 0.008149 Hg\n0.982350 0.828604 0.991851 Hg\n0.559735 0.279119 0.624338 Hg\n0.059735 0.720881 0.375662 Hg\n0.311025 0.511645 0.673626 Hg\n0.811025 0.488355 0.326374 Hg\n0.724857 0.869483 0.223934 Hg\n0.224857 0.130517 0.776066 Hg\n0.639948 0.145527 0.351706 Hg\n0.139948 0.854473 0.648294 Hg\n0.385223 0.880386 0.370588 Hg\n0.885223 0.119614 0.629412 Hg\n0.556869 0.017848 0.233479 P\n0.056869 0.982152 0.766521 P\n0.721909 0.262388 0.480668 P\n0.221909 0.737612 0.519332 P\n0.399274 0.274817 0.780062 P\n0.899274 0.725183 0.219938 P\n0.787046 0.135751 0.914685 Cl\n0.287046 0.864249 0.085315 Cl\n0.872039 0.879825 0.484797 Cl\n0.372039 0.120175 0.515203 Cl\n0.653276 0.468091 0.869987 Cl\n0.153276 0.531909 0.130013 Cl\n0.920609 0.634890 0.848281 Cl\n0.420609 0.365110 0.151719 Cl\n0.872777 0.487344 0.641045 Cl\n0.372777 0.512656 0.358955 Cl\n0.594660 0.654422 0.518117 Cl\n0.094660 0.345578 0.481883 Cl\n0.652106 0.878988 0.712797 Cl\n0.152106 0.121012 0.287203 Cl\n0.853681 0.301365 0.151798 Cl\n0.353681 0.698635 0.848202 Cl\n0.093690 0.308812 0.903184 Cl\n0.593690 0.691188 0.096816 Cl\n",
"nsites": 40,
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],
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"formula_full": "In4 Hg12 P6 Cl18",
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{
"id": "mp-1219816",
"created_at": "2022-09-04T14:40:40.046951Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n6.283835 -10.883922 0.000000\n6.283835 10.883922 0.000000\n0.000000 0.000000 6.348619\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454177 0.545823 0.249359 Rb\n0.454177 0.908354 0.249359 Rb\n0.091646 0.545823 0.249359 Rb\n0.545823 0.454177 0.750641 Rb\n0.545823 0.091646 0.750641 Rb\n0.908354 0.454177 0.750641 Rb\n0.111479 0.888521 0.274325 Rb\n0.111479 0.222959 0.274325 Rb\n0.777041 0.888521 0.274325 Rb\n0.888521 0.111479 0.725675 Rb\n0.888521 0.777041 0.725675 Rb\n0.222959 0.111479 0.725675 Rb\n0.333333 0.666667 0.750276 Sn\n0.666667 0.333333 0.249724 Sn\n0.792905 0.207095 0.246401 Sb\n0.792905 0.585811 0.246401 Sb\n0.414189 0.207095 0.246401 Sb\n0.207095 0.792905 0.753599 Sb\n0.207095 0.414189 0.753599 Sb\n0.585811 0.792905 0.753599 Sb\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Rb12 Sn2 Sb6 O1",
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"updated_at": "2021-11-28T01:35:03.565000Z",
"spacegroup": 164
},
{
"id": "mp-1113302",
"created_at": "2022-09-04T14:40:18.377961Z",
"structure_string": "Cs2 Ga1 Hg1 Br6\n1.0\n0.000000 5.594290 5.594290\n5.594290 0.000000 5.594290\n5.594290 5.594290 0.000000\nCs Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.763689 0.236311 0.236311 Br\n0.236311 0.236311 0.763689 Br\n0.236311 0.763689 0.763689 Br\n0.236311 0.763689 0.236311 Br\n0.763689 0.236311 0.763689 Br\n0.763689 0.763689 0.236311 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02855847921652751,
"volume": 350.1587015254212,
"volume_molar": 21.087049889249133,
"formula_full": "Cs2 Ga1 Hg1 Br6",
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"energy": -29.15239262,
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"spacegroup": 225
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{
"id": "mp-1179380",
"created_at": "2022-09-04T14:41:48.704923Z",
"structure_string": "Rb16 Ga10 H30\n1.0\n0.000000 8.422014 8.422014\n8.422014 0.000000 8.422014\n8.422014 8.422014 0.000000\nRb Ga H\n16 10 30\ndirect\n0.625000 0.125000 0.125000 Rb\n0.125000 0.125000 0.625000 Rb\n0.125000 0.125000 0.125000 Rb\n0.125000 0.625000 0.125000 Rb\n0.577833 0.922167 0.577833 Rb\n0.922167 0.577833 0.922167 Rb\n0.577833 0.922167 0.922167 Rb\n0.922167 0.577833 0.577833 Rb\n0.922167 0.922167 0.577833 Rb\n0.577833 0.577833 0.922167 Rb\n0.672167 0.327833 0.672167 Rb\n0.327833 0.672167 0.327833 Rb\n0.672167 0.327833 0.327833 Rb\n0.327833 0.672167 0.672167 Rb\n0.327833 0.327833 0.672167 Rb\n0.672167 0.672167 0.327833 Rb\n0.995232 0.334923 0.334923 Ga\n0.334923 0.334923 0.995232 Ga\n0.334923 0.334923 0.334923 Ga\n0.334923 0.995232 0.334923 Ga\n0.254768 0.915077 0.915077 Ga\n0.915077 0.915077 0.254768 Ga\n0.915077 0.915077 0.915077 Ga\n0.915077 0.254768 0.915077 Ga\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.456345 0.220341 0.403706 H\n0.403706 0.919608 0.456345 H\n0.919608 0.403706 0.220341 H\n0.220341 0.456345 0.919608 H\n0.403706 0.220341 0.919608 H\n0.456345 0.919608 0.220341 H\n0.220341 0.403706 0.456345 H\n0.919608 0.456345 0.403706 H\n0.919608 0.220341 0.456345 H\n0.220341 0.919608 0.403706 H\n0.456345 0.403706 0.919608 H\n0.403706 0.456345 0.220341 H\n0.793655 0.029659 0.846294 H\n0.846294 0.330392 0.793655 H\n0.330392 0.846294 0.029659 H\n0.029659 0.793655 0.330392 H\n0.846294 0.029659 0.330392 H\n0.793655 0.330392 0.029659 H\n0.029659 0.846294 0.793655 H\n0.330392 0.793655 0.846294 H\n0.330392 0.029659 0.793655 H\n0.029659 0.330392 0.846294 H\n0.793655 0.846294 0.330392 H\n0.846294 0.793655 0.029659 H\n0.125000 0.625000 0.625000 H\n0.625000 0.625000 0.125000 H\n0.625000 0.625000 0.625000 H\n0.625000 0.125000 0.625000 H\n0.750000 0.750000 0.750000 H\n0.500000 0.500000 0.500000 H\n",
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"density_atomic": 0.046871640528799614,
"volume": 1194.7522930329608,
"volume_molar": 12.848154432102245,
"formula_full": "Rb16 Ga10 H30",
"formula_reduced": "Rb8(GaH3)5",
"formula_anonymous": "A5B8C15",
"energy": -163.24583016,
"energy_per_atom": -2.91510411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.87583016,
"band_gap": 2.8307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.004000Z",
"spacegroup": 203
},
{
"id": "mp-979287",
"created_at": "2022-09-04T14:43:16.142202Z",
"structure_string": "Tb1 Lu1 Hg2\n1.0\n0.000000 3.700260 3.700260\n3.700260 0.000000 3.700260\n3.700260 3.700260 0.000000\nTb Lu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Lu",
"Hg"
],
"chemical_system": "Hg-Lu-Tb",
"density": 12.046266469791881,
"density_atomic": 0.03947601203534578,
"volume": 101.32735790075516,
"volume_molar": 15.255190302931142,
"formula_full": "Tb1 Lu1 Hg2",
"formula_reduced": "TbLuHg2",
"formula_anonymous": "ABC2",
"energy": -11.65963195,
"energy_per_atom": -2.9149079875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.65963195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 225
}
]
}