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{
"id": "mp-5977",
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"structure_string": "Nd4 Zr4 O14\n1.0\n0.000000 5.398653 5.398653\n5.398653 0.000000 5.398653\n5.398653 5.398653 0.000000\nNd Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.125000 0.625000 Zr\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.289567 0.289567 0.710433 O\n0.539567 0.539567 0.960433 O\n0.710433 0.289567 0.710433 O\n0.710433 0.289567 0.289567 O\n0.289567 0.710433 0.710433 O\n0.289567 0.710433 0.289567 O\n0.710433 0.710433 0.289567 O\n0.960433 0.539567 0.539567 O\n0.539567 0.960433 0.960433 O\n0.960433 0.960433 0.539567 O\n0.960433 0.539567 0.960433 O\n0.539567 0.960433 0.539567 O\n",
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{
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"structure_string": "Sr2 Mg4\n1.0\n0.000000 4.551276 4.551276\n4.551276 0.000000 4.551276\n4.551276 4.551276 0.000000\nSr Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Sr\n0.625000 0.625000 0.125000 Mg\n0.625000 0.125000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.625000 Mg\n",
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{
"id": "mp-769229",
"created_at": "2022-09-04T14:47:20.284201Z",
"structure_string": "Ho4 Bi4 O14\n1.0\n0.000000 5.455130 5.455130\n5.455130 0.000000 5.455130\n5.455130 5.455130 0.000000\nHo Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.271691 0.728309 0.728309 O\n0.521691 0.978309 0.978309 O\n0.271691 0.728309 0.271691 O\n0.728309 0.271691 0.728309 O\n0.728309 0.728309 0.271691 O\n0.000000 0.000000 0.000000 O\n0.271691 0.271691 0.728309 O\n0.978309 0.521691 0.978309 O\n0.250000 0.250000 0.250000 O\n0.521691 0.521691 0.978309 O\n0.978309 0.978309 0.521691 O\n0.521691 0.978309 0.521691 O\n0.728309 0.271691 0.271691 O\n0.978309 0.521691 0.521691 O\n",
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"formula_full": "Ho4 Bi4 O14",
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"spacegroup": 227
},
{
"id": "mp-1909",
"created_at": "2022-09-04T14:47:20.318486Z",
"structure_string": "La2 Mg4\n1.0\n0.000000 4.391203 4.391203\n4.391203 0.000000 4.391203\n4.391203 4.391203 0.000000\nLa Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 La\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
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"formula_full": "La2 Mg4",
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"updated_at": "2021-11-28T01:38:05.459000Z",
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},
{
"id": "mp-1209780",
"created_at": "2022-09-04T14:47:20.734441Z",
"structure_string": "Pu8 Co2\n1.0\n0.000000 5.037941 5.037941\n5.037941 0.000000 5.037941\n5.037941 5.037941 0.000000\nPu Co\n8 2\ndirect\n0.389958 0.389958 0.389958 Pu\n0.389958 0.389958 0.830125 Pu\n0.389958 0.830125 0.389958 Pu\n0.860042 0.860042 0.419875 Pu\n0.860042 0.860042 0.860042 Pu\n0.830125 0.389958 0.389958 Pu\n0.860042 0.419875 0.860042 Pu\n0.419875 0.860042 0.860042 Pu\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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"elements": [
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"density_atomic": 0.039103062581635845,
"volume": 255.73444481804725,
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"formula_full": "Pu8 Co2",
"formula_reduced": "Pu4Co",
"formula_anonymous": "AB4",
"energy": -124.38183504,
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"updated_at": "2021-11-28T01:38:07.892000Z",
"spacegroup": 227
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{
"id": "mp-30743",
"created_at": "2022-09-04T14:47:20.634446Z",
"structure_string": "Tm2 Ir4\n1.0\n0.000000 3.769789 3.769789\n3.769789 0.000000 3.769789\n3.769789 3.769789 0.000000\nTm Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
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"elements": [
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"density": 17.15189759127879,
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"volume": 107.14727347564622,
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"formula_full": "Tm2 Ir4",
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"updated_at": "2021-11-28T01:38:07.560000Z",
"spacegroup": 227
},
{
"id": "mp-1211680",
"created_at": "2022-09-04T14:47:21.191169Z",
"structure_string": "K8 Al4 O2\n1.0\n0.000000 6.448615 6.448615\n6.448615 0.000000 6.448615\n6.448615 6.448615 0.000000\nK Al O\n8 4 2\ndirect\n0.378138 0.378138 0.378138 K\n0.378138 0.378138 0.865585 K\n0.378138 0.865585 0.378138 K\n0.871862 0.871862 0.384415 K\n0.871862 0.871862 0.871862 K\n0.865585 0.378138 0.378138 K\n0.871862 0.384415 0.871862 K\n0.384415 0.871862 0.871862 K\n0.125000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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"volume": 536.3266074549941,
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"formula_full": "K8 Al4 O2",
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{
"id": "mp-22094",
"created_at": "2022-09-04T14:47:21.026765Z",
"structure_string": "Tl4 Ru4 O14\n1.0\n0.000000 5.191769 5.191769\n5.191769 0.000000 5.191769\n5.191769 5.191769 0.000000\nTl Ru O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.625000 0.625000 0.125000 Ru\n0.625000 0.125000 0.625000 Ru\n0.125000 0.625000 0.625000 Ru\n0.625000 0.625000 0.625000 Ru\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.554256 0.945744 0.554256 O\n0.304256 0.695744 0.304256 O\n0.554256 0.554256 0.945744 O\n0.945744 0.554256 0.554256 O\n0.554256 0.945744 0.945744 O\n0.945744 0.945744 0.554256 O\n0.945744 0.554256 0.945744 O\n0.695744 0.304256 0.304256 O\n0.304256 0.695744 0.695744 O\n0.695744 0.304256 0.695744 O\n0.304256 0.304256 0.695744 O\n0.695744 0.695744 0.304256 O\n",
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{
"id": "mp-1191189",
"created_at": "2022-09-04T14:47:21.243479Z",
"structure_string": "Cd4 Sb4 O14\n1.0\n0.000000 5.224368 5.224368\n5.224368 0.000000 5.224368\n5.224368 5.224368 0.000000\nCd Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.699022 0.699022 0.300978 O\n0.300978 0.300978 0.699022 O\n0.699022 0.300978 0.699022 O\n0.300978 0.699022 0.300978 O\n0.300978 0.699022 0.699022 O\n0.699022 0.300978 0.300978 O\n0.550978 0.550978 0.949022 O\n0.949022 0.949022 0.550978 O\n0.550978 0.949022 0.550978 O\n0.949022 0.550978 0.949022 O\n0.949022 0.550978 0.550978 O\n0.550978 0.949022 0.949022 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Cd4 Sb4 O14",
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{
"id": "mp-1197724",
"created_at": "2022-09-04T14:47:21.520277Z",
"structure_string": "Ce2 Al40 V4\n1.0\n0.000000 7.268404 7.268404\n7.268404 0.000000 7.268404\n7.268404 7.268404 0.000000\nCe Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.862919 0.862919 0.137081 Al\n0.137081 0.137081 0.862919 Al\n0.862919 0.137081 0.862919 Al\n0.137081 0.862919 0.137081 Al\n0.137081 0.862919 0.862919 Al\n0.862919 0.137081 0.137081 Al\n0.387081 0.387081 0.112919 Al\n0.112919 0.112919 0.387081 Al\n0.387081 0.112919 0.387081 Al\n0.112919 0.387081 0.112919 Al\n0.112919 0.387081 0.387081 Al\n0.387081 0.112919 0.112919 Al\n0.568654 0.299676 0.299676 Al\n0.299676 0.568654 0.831995 Al\n0.299676 0.831995 0.568654 Al\n0.831995 0.299676 0.299676 Al\n0.299676 0.299676 0.568654 Al\n0.568654 0.831995 0.299676 Al\n0.831995 0.568654 0.299676 Al\n0.299676 0.299676 0.831995 Al\n0.299676 0.568654 0.299676 Al\n0.831995 0.299676 0.568654 Al\n0.568654 0.299676 0.831995 Al\n0.299676 0.831995 0.299676 Al\n0.681346 0.950324 0.950324 Al\n0.950324 0.681346 0.418005 Al\n0.950324 0.418005 0.681346 Al\n0.418005 0.950324 0.950324 Al\n0.950324 0.950324 0.681346 Al\n0.681346 0.418005 0.950324 Al\n0.418005 0.681346 0.950324 Al\n0.950324 0.950324 0.418005 Al\n0.950324 0.681346 0.950324 Al\n0.418005 0.950324 0.681346 Al\n0.681346 0.950324 0.418005 Al\n0.950324 0.418005 0.950324 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 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
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{
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"created_at": "2022-09-04T14:47:25.183004Z",
"structure_string": "Lu8 Rh2\n1.0\n0.000000 5.282075 5.282075\n5.282075 0.000000 5.282075\n5.282075 5.282075 0.000000\nLu Rh\n8 2\ndirect\n0.388631 0.388631 0.388631 Lu\n0.388631 0.388631 0.834106 Lu\n0.388631 0.834106 0.388631 Lu\n0.861369 0.861369 0.415894 Lu\n0.861369 0.861369 0.861369 Lu\n0.834106 0.388631 0.388631 Lu\n0.861369 0.415894 0.861369 Lu\n0.415894 0.861369 0.861369 Lu\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"total_magnetization": 0.0763399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.080000Z",
"spacegroup": 227
},
{
"id": "mp-554235",
"created_at": "2022-09-04T14:47:21.898714Z",
"structure_string": "La4 Hf4 O14\n1.0\n0.000000 5.333294 5.333294\n5.333294 0.000000 5.333294\n5.333294 5.333294 0.000000\nLa Hf O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 La\n0.625000 0.625000 0.625000 La\n0.125000 0.625000 0.625000 La\n0.625000 0.125000 0.625000 La\n0.125000 0.125000 0.125000 Hf\n0.625000 0.125000 0.125000 Hf\n0.125000 0.625000 0.125000 Hf\n0.125000 0.125000 0.625000 Hf\n0.761615 0.761615 0.238385 O\n0.761615 0.238385 0.238385 O\n0.238385 0.761615 0.238385 O\n0.238385 0.238385 0.761615 O\n0.011615 0.488385 0.011615 O\n0.488385 0.011615 0.011615 O\n0.488385 0.011615 0.488385 O\n0.250000 0.250000 0.250000 O\n0.011615 0.488385 0.488385 O\n0.238385 0.761615 0.761615 O\n0.761615 0.238385 0.761615 O\n0.000000 0.000000 0.000000 O\n0.488385 0.488385 0.011615 O\n0.011615 0.011615 0.488385 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Hf",
"O"
],
"chemical_system": "Hf-La-O",
"density": 8.174460892084864,
"density_atomic": 0.07251136992722783,
"volume": 303.40069456802604,
"volume_molar": 8.305098588047365,
"formula_full": "La4 Hf4 O14",
"formula_reduced": "La2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -207.91665553,
"energy_per_atom": -9.450757069545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.29865553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.898000Z",
"spacegroup": 227
}
]
}