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{
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{
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"structure_string": "Rb3 Tm1\n1.0\n0.000000 5.091636 5.091636\n5.091636 0.000000 5.091636\n5.091636 5.091636 0.000000\nRb Tm\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n",
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{
"id": "mp-1218519",
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"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n9.159973 -2.776263 0.000000\n9.159973 2.776263 0.000000\n8.318526 0.000000 4.734436\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.748737 0.748737 0.748737 Sr\n0.500000 0.500000 0.500000 Sr\n0.251263 0.251263 0.251263 Sr\n0.124585 0.124585 0.124585 Ti\n0.875415 0.875415 0.875415 Ti\n0.625296 0.625296 0.625296 Mn\n0.374704 0.374704 0.374704 Mn\n0.000000 0.000000 0.000000 Bi\n0.246429 0.752876 0.246429 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.753571 0.247124 0.753571 O\n0.500000 0.500000 0.000000 O\n0.753571 0.753571 0.247124 O\n0.246429 0.246429 0.752876 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.247124 0.753571 0.753571 O\n0.752876 0.246429 0.246429 O\n0.500000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:42:56.185487Z",
"structure_string": "Ca2 W4 O8\n1.0\n1.629676 -5.329730 0.000000\n1.629676 5.329730 0.000000\n0.000000 0.000000 10.512927\nCa W O\n2 4 8\ndirect\n0.615151 0.384849 0.750000 Ca\n0.384849 0.615151 0.250000 Ca\n0.132350 0.867650 0.071459 W\n0.867650 0.132350 0.928541 W\n0.132350 0.867650 0.428541 W\n0.867650 0.132350 0.571459 W\n0.763320 0.236680 0.389595 O\n0.236680 0.763320 0.610405 O\n0.236680 0.763320 0.889595 O\n0.763320 0.236680 0.110405 O\n0.034125 0.965875 0.250000 O\n0.965875 0.034125 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 8.57898748989627,
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{
"id": "mp-1209431",
"created_at": "2022-09-04T14:42:52.650647Z",
"structure_string": "Rb6 Li4 Al2 Mo8 O32\n1.0\n-6.178752 6.178752 6.105748\n6.178752 -6.178752 6.105748\n6.178752 6.178752 -6.105748\nRb Li Al Mo O\n6 4 2 8 32\ndirect\n0.761392 0.375000 0.886392 Rb\n0.488608 0.875000 0.113608 Rb\n0.125000 0.238608 0.613608 Rb\n0.625000 0.511392 0.386392 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Rb\n0.249169 0.375000 0.374169 Li\n0.000831 0.875000 0.625831 Li\n0.125000 0.750831 0.125831 Li\n0.625000 0.999169 0.874169 Li\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.380391 0.126941 0.446896 Mo\n0.680045 0.933496 0.553104 Mo\n0.066504 0.619609 0.746549 Mo\n0.869609 0.816504 0.246549 Mo\n0.873059 0.319955 0.253451 Mo\n0.569955 0.623059 0.753451 Mo\n0.183496 0.430045 0.053104 Mo\n0.376941 0.130391 0.946896 Mo\n0.247679 0.375732 0.191452 O\n0.184280 0.056227 0.808548 O\n0.943773 0.752321 0.128053 O\n0.002321 0.693773 0.628053 O\n0.624268 0.815720 0.871947 O\n0.065720 0.374268 0.371947 O\n0.306227 0.934280 0.308548 O\n0.625732 0.997679 0.691452 O\n0.259125 0.197098 0.377972 O\n0.819125 0.881153 0.622028 O\n0.118847 0.740875 0.937972 O\n0.990875 0.868847 0.437972 O\n0.802902 0.180875 0.062028 O\n0.430875 0.552902 0.562028 O\n0.131153 0.569125 0.122028 O\n0.447098 0.009125 0.877972 O\n0.516889 0.765394 0.391099 O\n0.374295 0.125790 0.608901 O\n0.874210 0.483111 0.248505 O\n0.733111 0.624210 0.748505 O\n0.234606 0.625705 0.751495 O\n0.875705 0.984606 0.251495 O\n0.375790 0.124295 0.108901 O\n0.015394 0.266889 0.891099 O\n0.586569 0.251797 0.504223 O\n0.747575 0.082346 0.495777 O\n0.917654 0.413431 0.665229 O\n0.663431 0.667654 0.165229 O\n0.748203 0.252425 0.334771 O\n0.502425 0.498203 0.834771 O\n0.332346 0.497575 0.995778 O\n0.501797 0.336569 0.004222 O\n",
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{
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{
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{
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{
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"id": "mp-1097618",
"created_at": "2022-09-04T14:42:52.887426Z",
"structure_string": "Ta1 Mo1 W2\n1.0\n-4.567421 5.521406 7.835184\n4.567421 -5.521406 7.835184\n4.567421 5.521406 -7.835184\nTa Mo W\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mo\n0.000000 0.244190 0.244190 W\n0.000000 0.755810 0.755810 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mo",
"W"
],
"chemical_system": "Mo-Ta-W",
"density": 1.3542156834360313,
"density_atomic": 0.005060926999880708,
"volume": 790.3690371535264,
"volume_molar": 118.99283985210513,
"formula_full": "Ta1 Mo1 W2",
"formula_reduced": "TaMoW2",
"formula_anonymous": "ABC2",
"energy": -27.86445841,
"energy_per_atom": -6.9661146025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.86445841,
"band_gap": 0.3176000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6666593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.473000Z",
"spacegroup": 71
}
]
}