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{
"id": "mp-1755",
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"structure_string": "Zn4 Au12\n1.0\n2.899827 -8.361552 0.000000\n2.899827 8.361552 0.000000\n0.000000 0.000000 5.711258\nZn Au\n4 12\ndirect\n0.636169 0.363831 0.000000 Zn\n0.363831 0.636169 0.000000 Zn\n0.136169 0.863831 0.500000 Zn\n0.863831 0.136169 0.500000 Zn\n0.682679 0.682679 0.181478 Au\n0.182679 0.182679 0.318522 Au\n0.817321 0.817321 0.681478 Au\n0.380802 0.619198 0.500000 Au\n0.997890 0.497890 0.750000 Au\n0.880802 0.119198 0.000000 Au\n0.002110 0.502110 0.250000 Au\n0.317321 0.317321 0.818522 Au\n0.619198 0.380802 0.500000 Au\n0.119198 0.880802 0.000000 Au\n0.502110 0.002110 0.250000 Au\n0.497890 0.997890 0.750000 Au\n",
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{
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{
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{
"id": "mp-758562",
"created_at": "2022-09-04T14:42:39.362503Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n5.082552 -6.967374 0.000000\n5.082552 6.967374 0.000000\n-4.468615 0.000000 7.376186\nLi Fe Si O\n6 6 6 24\ndirect\n0.893123 0.126558 0.724371 Li\n0.433597 0.210946 0.607321 Li\n0.607321 0.433597 0.210946 Li\n0.724371 0.893123 0.126558 Li\n0.210946 0.607321 0.433597 Li\n0.126558 0.724371 0.893123 Li\n0.458353 0.054510 0.234288 Fe\n0.768436 0.534311 0.945155 Fe\n0.945155 0.768436 0.534311 Fe\n0.054510 0.234288 0.458353 Fe\n0.234288 0.458353 0.054510 Fe\n0.534311 0.945155 0.768436 Fe\n0.873166 0.280585 0.096891 Si\n0.795752 0.387596 0.567662 Si\n0.280585 0.096891 0.873166 Si\n0.387596 0.567662 0.795752 Si\n0.567662 0.795752 0.387596 Si\n0.096891 0.873166 0.280585 Si\n0.986722 0.307969 0.976052 O\n0.729573 0.064221 0.007816 O\n0.908986 0.264873 0.579558 O\n0.760403 0.404013 0.087400 O\n0.936226 0.599912 0.635426 O\n0.635308 0.300858 0.359537 O\n0.404013 0.087400 0.760403 O\n0.696246 0.377635 0.702343 O\n0.306369 0.020538 0.351977 O\n0.064221 0.007816 0.729573 O\n0.351977 0.306369 0.020538 O\n0.702343 0.696246 0.377635 O\n0.976052 0.986722 0.307969 O\n0.599912 0.635426 0.936226 O\n0.300858 0.359537 0.635308 O\n0.359537 0.635308 0.300858 O\n0.635426 0.936226 0.599912 O\n0.264873 0.579558 0.908986 O\n0.377635 0.702343 0.696246 O\n0.020538 0.351977 0.306369 O\n0.579558 0.908986 0.264873 O\n0.307969 0.976052 0.986722 O\n0.087400 0.760403 0.404013 O\n0.007816 0.729573 0.064221 O\n",
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{
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"structure_string": "In2 As1 Pt8\n1.0\n4.044711 0.000000 0.000000\n0.000000 4.044711 0.000000\n0.000000 0.000000 11.293519\nIn As Pt\n2 1 8\ndirect\n0.500000 0.500000 0.820871 In\n0.500000 0.500000 0.179129 In\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.637555 Pt\n0.000000 0.500000 0.637555 Pt\n0.500000 0.000000 0.362445 Pt\n0.000000 0.500000 0.362445 Pt\n0.000000 0.000000 0.819554 Pt\n0.000000 0.000000 0.180446 Pt\n",
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{
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{
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"structure_string": "Ho2 Ga1 Os1\n1.0\n0.000000 3.465258 3.465258\n3.465258 0.000000 3.465258\n3.465258 3.465258 0.000000\nHo Ga Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Os\n",
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{
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{
"id": "mp-1209549",
"created_at": "2022-09-04T14:42:39.409612Z",
"structure_string": "Rb4 Mo8 O26\n1.0\n8.480106 0.000000 0.000000\n-2.918330 8.087972 0.000000\n-2.978856 -3.833294 9.331806\nRb Mo O\n4 8 26\ndirect\n0.309705 0.348695 0.571817 Rb\n0.690295 0.651305 0.428183 Rb\n0.622166 0.072595 0.305516 Rb\n0.377834 0.927405 0.694484 Rb\n0.226394 0.539737 0.041569 Mo\n0.773606 0.460263 0.958431 Mo\n0.777913 0.847040 0.942532 Mo\n0.222087 0.152960 0.057468 Mo\n0.052258 0.872906 0.267815 Mo\n0.947742 0.127094 0.732185 Mo\n0.076114 0.497096 0.288723 Mo\n0.923886 0.502904 0.711277 Mo\n0.584667 0.719599 0.781953 O\n0.415333 0.280401 0.218047 O\n0.990626 0.682812 0.336908 O\n0.009374 0.317188 0.663092 O\n0.779218 0.692626 0.061299 O\n0.220782 0.307374 0.938701 O\n0.703578 0.976927 0.040602 O\n0.296422 0.023073 0.959398 O\n0.097461 0.645602 0.132272 O\n0.902539 0.354398 0.867728 O\n0.971156 0.345320 0.356027 O\n0.028844 0.654680 0.643973 O\n0.067569 0.979480 0.115956 O\n0.932431 0.020520 0.884044 O\n0.300963 0.617399 0.420810 O\n0.699037 0.382601 0.579190 O\n0.121932 0.360265 0.141708 O\n0.878068 0.639735 0.858292 O\n0.783186 0.376574 0.097080 O\n0.216814 0.623426 0.902920 O\n0.944548 0.983247 0.344586 O\n0.055452 0.016753 0.655414 O\n0.450894 0.663699 0.167169 O\n0.549106 0.336301 0.832831 O\n0.283746 0.001208 0.380914 O\n0.716254 0.998792 0.619086 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb",
"density": 3.9574849410077024,
"density_atomic": 0.059371356955326825,
"volume": 640.039270596301,
"volume_molar": 10.14317520910172,
"formula_full": "Rb4 Mo8 O26",
"formula_reduced": "Rb2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -297.58056547,
"energy_per_atom": -7.8310675123684215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.10256547,
"band_gap": 3.1604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.165000Z",
"spacegroup": 2
},
{
"id": "mp-1217636",
"created_at": "2022-09-04T14:42:39.411071Z",
"structure_string": "Tb3 Si3 Ni1\n1.0\n-1.967553 2.077022 8.730318\n1.967553 -2.077022 8.730318\n1.967553 2.077022 -8.730318\nTb Si Ni\n3 3 1\ndirect\n0.815002 0.315002 0.500000 Tb\n0.181784 0.681784 0.500000 Tb\n0.000733 0.000733 0.000000 Tb\n0.637716 0.137716 0.500000 Si\n0.356497 0.856497 0.500000 Si\n0.440679 0.440679 0.000000 Si\n0.567590 0.567590 0.000000 Ni\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Tb",
"density": 7.21092848654247,
"density_atomic": 0.04905016234979598,
"volume": 142.71104650133978,
"volume_molar": 12.277514429113909,
"formula_full": "Tb3 Si3 Ni1",
"formula_reduced": "Tb3Si3Ni",
"formula_anonymous": "AB3C3",
"energy": -41.22464179,
"energy_per_atom": -5.889234541428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.43764179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0510218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.324000Z",
"spacegroup": 44
}
]
}