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{
"id": "mp-1411667",
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{
"id": "mp-30113",
"created_at": "2022-09-04T14:44:52.438432Z",
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"formula_full": "Zr4 Se16 Cl24",
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{
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"structure_string": "Ca2 Al40 Cr4\n1.0\n0.000000 7.222622 7.222622\n7.222622 0.000000 7.222622\n7.222622 7.222622 0.000000\nCa Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.862520 0.862520 0.137480 Al\n0.137480 0.137480 0.862520 Al\n0.862520 0.137480 0.862520 Al\n0.137480 0.862520 0.137480 Al\n0.137480 0.862520 0.862520 Al\n0.862520 0.137480 0.137480 Al\n0.387480 0.387480 0.112520 Al\n0.112520 0.112520 0.387480 Al\n0.387480 0.112520 0.387480 Al\n0.112520 0.387480 0.112520 Al\n0.112520 0.387480 0.387480 Al\n0.387480 0.112520 0.112520 Al\n0.568535 0.299068 0.299068 Al\n0.299068 0.568535 0.833330 Al\n0.299068 0.833330 0.568535 Al\n0.833330 0.299068 0.299068 Al\n0.299068 0.299068 0.568535 Al\n0.568535 0.833330 0.299068 Al\n0.833330 0.568535 0.299068 Al\n0.299068 0.299068 0.833330 Al\n0.299068 0.568535 0.299068 Al\n0.833330 0.299068 0.568535 Al\n0.568535 0.299068 0.833330 Al\n0.299068 0.833330 0.299068 Al\n0.681465 0.950932 0.950932 Al\n0.950932 0.681465 0.416670 Al\n0.950932 0.416670 0.681465 Al\n0.416670 0.950932 0.950932 Al\n0.950932 0.950932 0.681465 Al\n0.681465 0.416670 0.950932 Al\n0.416670 0.681465 0.950932 Al\n0.950932 0.950932 0.416670 Al\n0.950932 0.681465 0.950932 Al\n0.416670 0.950932 0.681465 Al\n0.681465 0.950932 0.416670 Al\n0.950932 0.416670 0.950932 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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"formula_full": "Ca2 Al40 Cr4",
"formula_reduced": "Ca(Al10Cr)2",
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{
"id": "mp-1112227",
"created_at": "2022-09-04T14:46:36.338785Z",
"structure_string": "K2 Nd1 Cu1 Cl6\n1.0\n0.000000 5.261519 5.261519\n5.261519 0.000000 5.261519\n5.261519 5.261519 0.000000\nK Nd Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cu\n0.258661 0.741339 0.741339 Cl\n0.741339 0.741339 0.258661 Cl\n0.741339 0.258661 0.258661 Cl\n0.741339 0.258661 0.741339 Cl\n0.258661 0.741339 0.258661 Cl\n0.258661 0.258661 0.741339 Cl\n",
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"formula_full": "K2 Nd1 Cu1 Cl6",
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{
"id": "mp-554648",
"created_at": "2022-09-04T14:47:24.993368Z",
"structure_string": "Ag10 I2 O12\n1.0\n11.081489 -3.009899 0.000000\n11.081489 3.009899 0.000000\n10.263955 0.000000 5.148797\nAg I O\n10 2 12\ndirect\n0.250000 0.545265 0.954735 Ag\n0.545265 0.954735 0.250000 Ag\n0.954735 0.250000 0.545265 Ag\n0.149892 0.149892 0.149892 Ag\n0.649892 0.649892 0.649892 Ag\n0.750000 0.454735 0.045265 Ag\n0.350108 0.350108 0.350108 Ag\n0.454735 0.045265 0.750000 Ag\n0.850108 0.850108 0.850108 Ag\n0.045265 0.750000 0.454735 Ag\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.016435 0.679945 0.202582 O\n0.983565 0.320055 0.797418 O\n0.297418 0.820055 0.483565 O\n0.320055 0.797418 0.983565 O\n0.179945 0.516435 0.702582 O\n0.702582 0.179945 0.516435 O\n0.516435 0.702582 0.179945 O\n0.797418 0.983565 0.320055 O\n0.820055 0.483565 0.297418 O\n0.679945 0.202582 0.016435 O\n0.483565 0.297418 0.820055 O\n0.202582 0.016435 0.679945 O\n",
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{
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{
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"structure_string": "Li3 Y1 Sb2\n1.0\n2.279593 -3.948370 0.000000\n2.279593 3.948370 0.000000\n0.000000 0.000000 7.163156\nLi Y Sb\n3 1 2\ndirect\n0.333333 0.666667 0.653851 Li\n0.666667 0.333333 0.346149 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.248545 Sb\n0.666667 0.333333 0.751455 Sb\n",
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{
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{
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"id": "mp-628784",
"created_at": "2022-09-04T14:43:02.065498Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n7.267556 0.000000 0.000000\n0.000000 13.183046 0.000000\n0.000000 4.944199 14.953224\nK Ti Cl\n12 4 24\ndirect\n0.998013 0.172403 0.897357 K\n0.515205 0.544299 0.158473 K\n0.890301 0.145466 0.198943 K\n0.015205 0.455701 0.341527 K\n0.498013 0.827597 0.602643 K\n0.390301 0.854534 0.301057 K\n0.609699 0.145466 0.698943 K\n0.001987 0.827597 0.102643 K\n0.109699 0.854534 0.801057 K\n0.484795 0.455701 0.841527 K\n0.501987 0.172403 0.397357 K\n0.984795 0.544299 0.658473 K\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.565732 0.180297 0.964555 Cl\n0.720212 0.969442 0.420804 Cl\n0.401115 0.384778 0.422225 Cl\n0.742846 0.335502 0.251402 Cl\n0.901115 0.615222 0.077775 Cl\n0.757154 0.335502 0.751402 Cl\n0.711142 0.425171 0.013342 Cl\n0.934268 0.180297 0.464555 Cl\n0.173232 0.034520 0.356391 Cl\n0.434268 0.819703 0.035445 Cl\n0.242846 0.664498 0.248598 Cl\n0.598885 0.615222 0.577775 Cl\n0.288858 0.574829 0.986658 Cl\n0.211142 0.574829 0.486658 Cl\n0.326768 0.034520 0.856391 Cl\n0.098885 0.384778 0.922225 Cl\n0.065732 0.819703 0.535445 Cl\n0.826768 0.965480 0.643609 Cl\n0.779788 0.969442 0.920804 Cl\n0.220212 0.030558 0.079196 Cl\n0.257154 0.664498 0.748598 Cl\n0.788858 0.425171 0.513342 Cl\n0.279788 0.030558 0.579196 Cl\n0.673232 0.965480 0.143609 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 1.7519587927569407,
"density_atomic": 0.027920358980056906,
"volume": 1432.6463362656405,
"volume_molar": 21.568994740724946,
"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
"formula_anonymous": "AB3C6",
"energy": -171.98660636,
"energy_per_atom": -4.299665159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.25060636,
"band_gap": 0.3354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.251000Z",
"spacegroup": 14
},
{
"id": "mp-1211411",
"created_at": "2022-09-04T14:41:59.553365Z",
"structure_string": "Li24 Sn24 Pt16\n1.0\n-6.563780 6.563780 6.563780\n6.563780 -6.563780 6.563780\n6.563780 6.563780 -6.563780\nLi Sn Pt\n24 24 16\ndirect\n0.256214 0.256214 0.256214 Li\n0.743786 0.743786 0.743786 Li\n0.243786 0.500000 0.000000 Li\n0.000000 0.243786 0.500000 Li\n0.756214 0.500000 0.000000 Li\n0.000000 0.756214 0.500000 Li\n0.500000 0.000000 0.243786 Li\n0.500000 0.000000 0.756214 Li\n0.241464 0.991464 0.250000 Li\n0.758536 0.008536 0.750000 Li\n0.258536 0.508536 0.750000 Li\n0.991464 0.250000 0.241464 Li\n0.741464 0.491464 0.250000 Li\n0.008536 0.750000 0.758536 Li\n0.508536 0.750000 0.258536 Li\n0.491464 0.250000 0.741464 Li\n0.250000 0.241464 0.991464 Li\n0.750000 0.758536 0.008536 Li\n0.750000 0.258536 0.508536 Li\n0.250000 0.741464 0.491464 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.027056 0.265216 0.020388 Sn\n0.972944 0.734784 0.979612 Sn\n0.472944 0.493332 0.238160 Sn\n0.755172 0.234784 0.261840 Sn\n0.265216 0.020388 0.027056 Sn\n0.527056 0.506668 0.761840 Sn\n0.244828 0.765216 0.738160 Sn\n0.734784 0.979612 0.972944 Sn\n0.744828 0.006668 0.479612 Sn\n0.493332 0.238160 0.472944 Sn\n0.255172 0.993332 0.520388 Sn\n0.506668 0.761840 0.527056 Sn\n0.234784 0.261840 0.755172 Sn\n0.765216 0.738160 0.244828 Sn\n0.006668 0.479612 0.744828 Sn\n0.993332 0.520388 0.255172 Sn\n0.020388 0.027056 0.265216 Sn\n0.979612 0.972944 0.734784 Sn\n0.261840 0.755172 0.234784 Sn\n0.738160 0.244828 0.765216 Sn\n0.479612 0.744828 0.006668 Sn\n0.520388 0.255172 0.993332 Sn\n0.238160 0.472944 0.493332 Sn\n0.761840 0.527056 0.506668 Sn\n0.025116 0.775116 0.250000 Pt\n0.974884 0.224884 0.750000 Pt\n0.474884 0.724884 0.750000 Pt\n0.775116 0.250000 0.025116 Pt\n0.525116 0.275116 0.250000 Pt\n0.224884 0.750000 0.974884 Pt\n0.724884 0.750000 0.474884 Pt\n0.275116 0.250000 0.525116 Pt\n0.250000 0.025116 0.775116 Pt\n0.750000 0.974884 0.224884 Pt\n0.750000 0.474884 0.724884 Pt\n0.250000 0.525116 0.275116 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Pt"
],
"chemical_system": "Li-Pt-Sn",
"density": 9.009089805111408,
"density_atomic": 0.05657934739850521,
"volume": 1131.1547930948889,
"volume_molar": 10.643708414634526,
"formula_full": "Li24 Sn24 Pt16",
"formula_reduced": "Li3Sn3Pt2",
"formula_anonymous": "A2B3C3",
"energy": -275.17433865,
"energy_per_atom": -4.29959904140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.17433865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2422232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.566000Z",
"spacegroup": 206
}
]
}