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{
"id": "mp-1183430",
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{
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"formula_full": "Th2 Al40 V4",
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"updated_at": "2021-11-28T01:39:10.900000Z",
"spacegroup": 227
},
{
"id": "mp-14620",
"created_at": "2022-09-04T14:48:24.003991Z",
"structure_string": "Tm4 Cd2 Se8\n1.0\n0.000000 5.850999 5.850999\n5.850999 0.000000 5.850999\n5.850999 5.850999 0.000000\nTm Cd Se\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Tm\n0.125000 0.625000 0.125000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.882833 0.351502 0.882833 Se\n0.367167 0.367167 0.898498 Se\n0.367167 0.367167 0.367167 Se\n0.898498 0.367167 0.367167 Se\n0.882833 0.882833 0.882833 Se\n0.351502 0.882833 0.882833 Se\n0.367167 0.898498 0.367167 Se\n0.882833 0.882833 0.351502 Se\n",
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"formula_full": "Tm4 Cd2 Se8",
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{
"id": "mp-1210982",
"created_at": "2022-09-04T14:48:24.731057Z",
"structure_string": "Li4 Zn8\n1.0\n-4.746381 -4.746381 0.000000\n-4.746381 0.000000 -4.746381\n0.000000 -4.746381 -4.746381\nLi Zn\n4 8\ndirect\n0.875000 0.875000 0.875000 Li\n0.375000 0.875000 0.875000 Li\n0.875000 0.375000 0.875000 Li\n0.875000 0.875000 0.375000 Li\n0.598086 0.598086 0.598086 Zn\n0.205741 0.598086 0.598086 Zn\n0.598086 0.205741 0.598086 Zn\n0.544259 0.151914 0.151914 Zn\n0.151914 0.151914 0.151914 Zn\n0.598086 0.598086 0.205741 Zn\n0.151914 0.544259 0.151914 Zn\n0.151914 0.151914 0.544259 Zn\n",
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"elements": [
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"volume": 213.8542010492913,
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"formula_full": "Li4 Zn8",
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"updated_at": "2021-11-28T01:39:17.319000Z",
"spacegroup": 227
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{
"id": "mp-755239",
"created_at": "2022-09-04T14:48:25.233649Z",
"structure_string": "Ga4 Hg2 O8\n1.0\n0.000000 4.418151 4.418151\n4.418151 0.000000 4.418151\n4.418151 4.418151 0.000000\nGa Hg O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Ga\n0.125000 0.625000 0.125000 Ga\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.125000 Ga\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.895182 0.895182 0.895182 O\n0.314453 0.895182 0.895182 O\n0.354818 0.354818 0.935547 O\n0.354818 0.935547 0.354818 O\n0.895182 0.314453 0.895182 O\n0.895182 0.895182 0.314453 O\n0.935547 0.354818 0.354818 O\n0.354818 0.354818 0.354818 O\n",
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"density": 7.779378751908711,
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"volume": 172.4851298323598,
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"formula_full": "Ga4 Hg2 O8",
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"formula_anonymous": "AB2C4",
"energy": -77.06714744,
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"spacegroup": 227
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{
"id": "mp-16720",
"created_at": "2022-09-04T14:48:25.676390Z",
"structure_string": "Th2 Al4\n1.0\n0.000000 4.029076 4.029076\n4.029076 0.000000 4.029076\n4.029076 4.029076 0.000000\nTh Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Th\n0.500000 0.500000 0.500000 Th\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n",
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"formula_full": "Th2 Al4",
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{
"id": "mp-6424",
"created_at": "2022-09-04T14:48:26.296182Z",
"structure_string": "K4 Zn2 C8 N8\n1.0\n0.000000 6.348926 6.348926\n6.348926 0.000000 6.348926\n6.348926 6.348926 0.000000\nK Zn C N\n4 2 8 8\ndirect\n0.125000 0.625000 0.125000 K\n0.125000 0.125000 0.625000 K\n0.125000 0.125000 0.125000 K\n0.625000 0.125000 0.125000 K\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.408483 0.408483 0.408483 C\n0.841517 0.475449 0.841517 C\n0.408483 0.408483 0.774551 C\n0.774551 0.408483 0.408483 C\n0.841517 0.841517 0.841517 C\n0.475449 0.841517 0.841517 C\n0.408483 0.774551 0.408483 C\n0.841517 0.841517 0.475449 C\n0.315380 0.894873 0.894873 N\n0.894873 0.894873 0.894873 N\n0.934620 0.355127 0.355127 N\n0.894873 0.315380 0.894873 N\n0.355127 0.355127 0.355127 N\n0.355127 0.355127 0.934620 N\n0.355127 0.934620 0.355127 N\n0.894873 0.894873 0.315380 N\n",
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{
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"structure_string": "Pu2 Ni4\n1.0\n0.000000 3.450565 3.450565\n3.450565 0.000000 3.450565\n3.450565 3.450565 0.000000\nPu Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Lu4 Pt4 O14\n1.0\n0.000000 5.078914 5.078914\n5.078914 0.000000 5.078914\n5.078914 5.078914 0.000000\nLu Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.029942 0.470058 0.470058 O\n0.779942 0.779942 0.220058 O\n0.779942 0.220058 0.220058 O\n0.470058 0.029942 0.470058 O\n0.750000 0.750000 0.750000 O\n0.029942 0.470058 0.029942 O\n0.029942 0.029942 0.470058 O\n0.220058 0.779942 0.220058 O\n0.220058 0.220058 0.779942 O\n0.779942 0.220058 0.779942 O\n0.500000 0.500000 0.500000 O\n0.470058 0.029942 0.029942 O\n0.470058 0.470058 0.029942 O\n0.220058 0.779942 0.779942 O\n",
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.65226222,
"band_gap": 2.5813999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.247000Z",
"spacegroup": 227
},
{
"id": "mp-637431",
"created_at": "2022-09-04T14:48:27.148116Z",
"structure_string": "Eu4 Ru4 O14\n1.0\n0.000000 5.253178 5.253178\n5.253178 0.000000 5.253178\n5.253178 5.253178 0.000000\nEu Ru O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Eu\n0.625000 0.625000 0.625000 Eu\n0.125000 0.625000 0.625000 Eu\n0.625000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.452515 0.047485 0.047485 O\n0.797485 0.797485 0.202515 O\n0.452515 0.047485 0.452515 O\n0.202515 0.797485 0.797485 O\n0.047485 0.047485 0.452515 O\n0.047485 0.452515 0.047485 O\n0.047485 0.452515 0.452515 O\n0.750000 0.750000 0.750000 O\n0.797485 0.202515 0.202515 O\n0.202515 0.797485 0.202515 O\n0.500000 0.500000 0.500000 O\n0.452515 0.452515 0.047485 O\n0.797485 0.202515 0.797485 O\n0.202515 0.202515 0.797485 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Ru",
"O"
],
"chemical_system": "Eu-O-Ru",
"density": 7.079719558596245,
"density_atomic": 0.07587982747366527,
"volume": 289.9321299542396,
"volume_molar": 7.93641862468656,
"formula_full": "Eu4 Ru4 O14",
"formula_reduced": "Eu2Ru2O7",
"formula_anonymous": "A2B2C7",
"energy": -197.55818717,
"energy_per_atom": -8.979917598636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.94018717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.8169796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:19.412000Z",
"spacegroup": 227
}
]
}