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{
"id": "mp-640315",
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"structure_string": "Y2 Zn40 Ru4\n1.0\n0.000000 7.141081 7.141081\n7.141081 0.000000 7.141081\n7.141081 7.141081 0.000000\nY Zn Ru\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Y\n0.299625 0.299625 0.832115 Zn\n0.299625 0.568636 0.832115 Zn\n0.950375 0.681364 0.950375 Zn\n0.950375 0.417885 0.950375 Zn\n0.299625 0.299625 0.568636 Zn\n0.950375 0.950375 0.417885 Zn\n0.125000 0.625000 0.625000 Zn\n0.386384 0.113616 0.113616 Zn\n0.625000 0.125000 0.625000 Zn\n0.568636 0.299625 0.832115 Zn\n0.950375 0.417885 0.681364 Zn\n0.113616 0.386384 0.113616 Zn\n0.299625 0.832115 0.568636 Zn\n0.417885 0.681364 0.950375 Zn\n0.386384 0.386384 0.113616 Zn\n0.136384 0.863616 0.863616 Zn\n0.832115 0.568636 0.299625 Zn\n0.568636 0.299625 0.299625 Zn\n0.568636 0.832115 0.299625 Zn\n0.386384 0.113616 0.386384 Zn\n0.832115 0.299625 0.568636 Zn\n0.299625 0.568636 0.299625 Zn\n0.681364 0.950375 0.950375 Zn\n0.863616 0.863616 0.136384 Zn\n0.625000 0.625000 0.125000 Zn\n0.113616 0.113616 0.386384 Zn\n0.863616 0.136384 0.136384 Zn\n0.950375 0.950375 0.681364 Zn\n0.681364 0.417885 0.950375 Zn\n0.136384 0.136384 0.863616 Zn\n0.625000 0.625000 0.625000 Zn\n0.950375 0.681364 0.417885 Zn\n0.681364 0.950375 0.417885 Zn\n0.113616 0.386384 0.386384 Zn\n0.863616 0.136384 0.863616 Zn\n0.832115 0.299625 0.299625 Zn\n0.136384 0.863616 0.136384 Zn\n0.417885 0.950375 0.681364 Zn\n0.299625 0.832115 0.299625 Zn\n0.417885 0.950375 0.950375 Zn\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
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{
"id": "mp-561442",
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"structure_string": "Y4 Hf4 O14\n1.0\n0.000000 5.263082 5.263082\n5.263082 0.000000 5.263082\n5.263082 5.263082 0.000000\nY Hf O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.125000 0.625000 0.625000 Hf\n0.962329 0.537671 0.537671 O\n0.287671 0.287671 0.712329 O\n0.287671 0.712329 0.287671 O\n0.962329 0.537671 0.962329 O\n0.712329 0.287671 0.287671 O\n0.712329 0.712329 0.287671 O\n0.537671 0.962329 0.537671 O\n0.712329 0.287671 0.712329 O\n0.537671 0.537671 0.962329 O\n0.000000 0.000000 0.000000 O\n0.537671 0.962329 0.962329 O\n0.287671 0.712329 0.712329 O\n0.962329 0.962329 0.537671 O\n0.250000 0.250000 0.250000 O\n",
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"formula_full": "Y4 Hf4 O14",
"formula_reduced": "Y2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -222.90687416,
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},
{
"id": "mp-1445806",
"created_at": "2022-09-04T14:48:21.769837Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n0.000000 4.505169 4.505169\n4.505169 0.000000 4.505169\n4.505169 4.505169 0.000000\nZn Ag O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.885746 0.371418 0.371418 O\n0.371418 0.371418 0.885746 O\n0.371418 0.371418 0.371418 O\n0.364254 0.878582 0.878582 O\n0.878582 0.364254 0.878582 O\n0.878582 0.878582 0.364254 O\n0.371418 0.885746 0.371418 O\n0.878582 0.878582 0.878582 O\n",
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"formula_full": "Zn2 Ag4 O8",
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{
"id": "mp-22479",
"created_at": "2022-09-04T14:48:21.937150Z",
"structure_string": "Zr16 Pd8 O4\n1.0\n0.000000 6.287630 6.287630\n6.287630 0.000000 6.287630\n6.287630 6.287630 0.000000\nZr Pd O\n16 8 4\ndirect\n0.318814 0.681186 0.318814 Zr\n0.931186 0.568814 0.931186 Zr\n0.681186 0.318814 0.681186 Zr\n0.681186 0.318814 0.318814 Zr\n0.318814 0.681186 0.681186 Zr\n0.625000 0.125000 0.125000 Zr\n0.931186 0.931186 0.568814 Zr\n0.681186 0.681186 0.318814 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.318814 0.318814 0.681186 Zr\n0.125000 0.125000 0.125000 Zr\n0.568814 0.568814 0.931186 Zr\n0.568814 0.931186 0.931186 Zr\n0.931186 0.568814 0.568814 Zr\n0.568814 0.931186 0.568814 Zr\n0.269863 0.910046 0.910046 Pd\n0.910046 0.910046 0.910046 Pd\n0.910046 0.910046 0.269863 Pd\n0.339954 0.980137 0.339954 Pd\n0.339954 0.339954 0.339954 Pd\n0.980137 0.339954 0.339954 Pd\n0.339954 0.339954 0.980137 Pd\n0.910046 0.269863 0.910046 Pd\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n",
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"volume": 497.1539884531819,
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"formula_full": "Zr16 Pd8 O4",
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{
"id": "mp-1212906",
"created_at": "2022-09-04T14:48:22.653950Z",
"structure_string": "Er8 Pt2\n1.0\n-5.455417 -5.455417 0.000000\n-5.455417 0.000000 -5.455417\n0.000000 -5.455417 -5.455417\nEr Pt\n8 2\ndirect\n0.610288 0.610288 0.610288 Er\n0.169135 0.610288 0.610288 Er\n0.610288 0.169135 0.610288 Er\n0.580865 0.139712 0.139712 Er\n0.139712 0.139712 0.139712 Er\n0.610288 0.610288 0.169135 Er\n0.139712 0.580865 0.139712 Er\n0.139712 0.139712 0.580865 Er\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1375270",
"created_at": "2022-09-04T14:48:22.670243Z",
"structure_string": "Al4 Cr4 O14\n1.0\n0.000000 4.747664 4.747664\n4.747664 0.000000 4.747664\n4.747664 4.747664 0.000000\nAl Cr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.271103 0.271103 0.728897 O\n0.521103 0.521103 0.978897 O\n0.728897 0.271103 0.728897 O\n0.728897 0.271103 0.271103 O\n0.271103 0.728897 0.728897 O\n0.271103 0.728897 0.271103 O\n0.728897 0.728897 0.271103 O\n0.978897 0.521103 0.521103 O\n0.521103 0.978897 0.978897 O\n0.978897 0.978897 0.521103 O\n0.978897 0.521103 0.978897 O\n0.521103 0.978897 0.521103 O\n",
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{
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"structure_string": "Nd2 Ru4\n1.0\n0.000000 3.840877 3.840877\n3.840877 0.000000 3.840877\n3.840877 3.840877 0.000000\nNd Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
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{
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{
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"structure_string": "Co2 Ni4 S8\n1.0\n0.000000 4.693517 4.693517\n4.693517 0.000000 4.693517\n4.693517 4.693517 0.000000\nCo Ni S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Co\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.357203 0.880932 0.880932 S\n0.892797 0.369068 0.369068 S\n0.369068 0.892797 0.369068 S\n0.369068 0.369068 0.892797 S\n0.880932 0.880932 0.880932 S\n0.880932 0.880932 0.357203 S\n0.880932 0.357203 0.880932 S\n0.369068 0.369068 0.369068 S\n",
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{
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{
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"elements": [
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],
"chemical_system": "Cr-N",
"density": 1.843250070520651,
"density_atomic": 0.04162122517097838,
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"volume_molar": 14.468917566124684,
"formula_full": "Cr34 N68",
"formula_reduced": "CrN2",
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"energy_uncorrected": -882.06476447,
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"updated_at": "2021-11-28T01:39:03.596000Z",
"spacegroup": 227
},
{
"id": "mp-1103898",
"created_at": "2022-09-04T14:48:24.599088Z",
"structure_string": "Cr2 In4 S8\n1.0\n0.000000 5.378568 5.378568\n5.378568 0.000000 5.378568\n5.378568 5.378568 0.000000\nCr In S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.865769 0.378077 0.378077 S\n0.378077 0.865769 0.378077 S\n0.378077 0.378077 0.865769 S\n0.378077 0.378077 0.378077 S\n0.384231 0.871923 0.871923 S\n0.871923 0.384231 0.871923 S\n0.871923 0.871923 0.384231 S\n0.871923 0.871923 0.871923 S\n",
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],
"chemical_system": "Cr-In-S",
"density": 4.374401627849902,
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"volume": 311.19311990346966,
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"formula_full": "Cr2 In4 S8",
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"updated_at": "2021-11-28T01:39:31.115000Z",
"spacegroup": 227
}
]
}