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{
"id": "mp-1247281",
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{
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"structure_string": "Li2 Co2 P8 O24\n1.0\n6.931380 4.768455 0.000000\n-6.931380 4.768455 0.000000\n0.000000 1.648491 7.485032\nLi Co P O\n2 2 8 24\ndirect\n0.803819 0.504827 0.773515 Li\n0.504827 0.803819 0.273515 Li\n0.137563 0.870355 0.742677 Co\n0.870355 0.137563 0.242677 Co\n0.761840 0.433409 0.386315 P\n0.568285 0.245056 0.141085 P\n0.947600 0.796795 0.156126 P\n0.796795 0.947600 0.656126 P\n0.046405 0.200833 0.825034 P\n0.200833 0.046405 0.325034 P\n0.245056 0.568285 0.641085 P\n0.433409 0.761840 0.886315 P\n0.632058 0.098392 0.188952 O\n0.633409 0.353295 0.962312 O\n0.143521 0.081765 0.837597 O\n0.358838 0.891412 0.814265 O\n0.736374 0.990658 0.485525 O\n0.891412 0.358838 0.314265 O\n0.261371 0.995180 0.492916 O\n0.995180 0.261371 0.992916 O\n0.593084 0.362618 0.295394 O\n0.361694 0.159214 0.172088 O\n0.159214 0.361694 0.672088 O\n0.416659 0.709933 0.080187 O\n0.353295 0.633409 0.462312 O\n0.990658 0.736374 0.985525 O\n0.081765 0.143521 0.337597 O\n0.915225 0.848079 0.651504 O\n0.121221 0.877601 0.236220 O\n0.848079 0.915225 0.151504 O\n0.098392 0.632058 0.688952 O\n0.362618 0.593084 0.795394 O\n0.877601 0.121221 0.736220 O\n0.636943 0.835689 0.806549 O\n0.835689 0.636943 0.306549 O\n0.709933 0.416659 0.580187 O\n",
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},
{
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{
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"structure_string": "Sm4 Mg2 Cu4\n1.0\n7.809892 0.000000 0.000000\n0.000000 7.809892 0.000000\n0.000000 0.000000 3.719123\nSm Mg Cu\n4 2 4\ndirect\n0.678529 0.178529 0.500000 Sm\n0.321471 0.821471 0.500000 Sm\n0.178529 0.321471 0.500000 Sm\n0.821471 0.678529 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.117073 0.617073 0.000000 Cu\n0.882927 0.382927 0.000000 Cu\n0.617073 0.882927 0.000000 Cu\n0.382927 0.117073 0.000000 Cu\n",
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{
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"structure_string": "Rb2 Dy1 Au1 Cl6\n1.0\n0.000000 5.393587 5.393587\n5.393587 0.000000 5.393587\n5.393587 5.393587 0.000000\nRb Dy Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Au\n0.755626 0.244374 0.244374 Cl\n0.244374 0.244374 0.755626 Cl\n0.244374 0.755626 0.755626 Cl\n0.244374 0.755626 0.244374 Cl\n0.755626 0.244374 0.755626 Cl\n0.755626 0.755626 0.244374 Cl\n",
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{
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{
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{
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{
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"structure_string": "Li5 Ni3 N3\n1.0\n3.262317 -5.650500 0.000000\n3.262317 5.650500 0.000000\n0.000000 0.000000 3.472375\nLi Ni N\n5 3 3\ndirect\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.000000 0.263129 0.500000 Li\n0.263129 0.000000 0.500000 Li\n0.736871 0.736871 0.500000 Li\n0.000000 0.632867 0.000000 Ni\n0.367133 0.367133 0.000000 Ni\n0.632867 0.000000 0.000000 Ni\n0.000000 0.634565 0.500000 N\n0.634565 0.000000 0.500000 N\n0.365435 0.365435 0.500000 N\n",
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{
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"structure_string": "Lu6 Sc6 O18\n1.0\n3.054508 -5.290562 0.000000\n3.054508 5.290562 0.000000\n0.000000 0.000000 12.114255\nLu Sc O\n6 6 18\ndirect\n0.333333 0.666667 0.232654 Lu\n0.000000 0.000000 0.270838 Lu\n0.000000 0.000000 0.770838 Lu\n0.333333 0.666667 0.732654 Lu\n0.666667 0.333333 0.732654 Lu\n0.666667 0.333333 0.232654 Lu\n0.000000 0.666555 0.498716 Sc\n0.000000 0.333445 0.998716 Sc\n0.333445 0.333445 0.498716 Sc\n0.666555 0.666555 0.998716 Sc\n0.333445 0.000000 0.998716 Sc\n0.666555 0.000000 0.498716 Sc\n0.000000 0.693726 0.669040 O\n0.000000 0.638698 0.330123 O\n0.000000 0.361302 0.830123 O\n0.000000 0.306274 0.169040 O\n0.333333 0.666667 0.021785 O\n0.000000 0.000000 0.469920 O\n0.000000 0.000000 0.969920 O\n0.333333 0.666667 0.521785 O\n0.306274 0.306274 0.669040 O\n0.361302 0.361302 0.330123 O\n0.306274 0.000000 0.169040 O\n0.638698 0.638698 0.830123 O\n0.693726 0.693726 0.169040 O\n0.361302 0.000000 0.830123 O\n0.666667 0.333333 0.521785 O\n0.666667 0.333333 0.021785 O\n0.638698 0.000000 0.330123 O\n0.693726 0.000000 0.669040 O\n",
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{
"id": "mp-561474",
"created_at": "2022-09-04T14:45:08.808935Z",
"structure_string": "K24 Li8 Si8 O32\n1.0\n9.864430 0.000000 0.000000\n0.000000 11.456557 0.000000\n0.000000 6.200647 10.183965\nK Li Si O\n24 8 8 32\ndirect\n0.917660 0.145482 0.890933 K\n0.081348 0.648962 0.939956 K\n0.581348 0.351038 0.560044 K\n0.770686 0.685580 0.340869 K\n0.270686 0.314420 0.159131 K\n0.088649 0.654032 0.456898 K\n0.258377 0.183945 0.473957 K\n0.758377 0.816055 0.026043 K\n0.911351 0.345968 0.543102 K\n0.087593 0.835543 0.594245 K\n0.411351 0.654032 0.956898 K\n0.588649 0.345968 0.043102 K\n0.412407 0.835543 0.094245 K\n0.417660 0.854518 0.609067 K\n0.582340 0.145482 0.390933 K\n0.918652 0.351038 0.060044 K\n0.729314 0.685580 0.840869 K\n0.741623 0.816055 0.526043 K\n0.241623 0.183945 0.973957 K\n0.082340 0.854518 0.109067 K\n0.587593 0.164457 0.905755 K\n0.418652 0.648962 0.439956 K\n0.229314 0.314420 0.659131 K\n0.912407 0.164457 0.405755 K\n0.863467 0.012555 0.717468 Li\n0.120618 0.515414 0.764687 Li\n0.379382 0.515414 0.264687 Li\n0.636533 0.012555 0.217468 Li\n0.363467 0.987445 0.782532 Li\n0.136533 0.987445 0.282532 Li\n0.620618 0.484586 0.735313 Li\n0.879382 0.484586 0.235313 Li\n0.873291 0.482241 0.733668 Si\n0.389357 0.977702 0.281634 Si\n0.610643 0.022298 0.718366 Si\n0.373291 0.517759 0.766332 Si\n0.110643 0.977702 0.781634 Si\n0.626709 0.482241 0.233668 Si\n0.889357 0.022298 0.218366 Si\n0.126709 0.517759 0.266332 Si\n0.057996 0.398083 0.243173 O\n0.280529 0.878869 0.261656 O\n0.521997 0.891459 0.373883 O\n0.957630 0.905614 0.362620 O\n0.780529 0.121131 0.238344 O\n0.042370 0.094386 0.637380 O\n0.274227 0.452577 0.898785 O\n0.457630 0.094386 0.137380 O\n0.942004 0.601917 0.756827 O\n0.506755 0.599191 0.778617 O\n0.770970 0.380189 0.857685 O\n0.442004 0.398083 0.743173 O\n0.798056 0.952543 0.150396 O\n0.229030 0.619811 0.142315 O\n0.270970 0.619811 0.642315 O\n0.542370 0.905614 0.862620 O\n0.298056 0.047457 0.349604 O\n0.021997 0.108541 0.126117 O\n0.774227 0.547423 0.601215 O\n0.725773 0.547423 0.101215 O\n0.201944 0.047457 0.849604 O\n0.219471 0.878869 0.761656 O\n0.719471 0.121131 0.738344 O\n0.978003 0.891459 0.873883 O\n0.493245 0.400809 0.221383 O\n0.993245 0.599191 0.278617 O\n0.478003 0.108541 0.626117 O\n0.225773 0.452577 0.398785 O\n0.557996 0.601917 0.256827 O\n0.006755 0.400809 0.721383 O\n0.729030 0.380189 0.357685 O\n0.701944 0.952543 0.650396 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Li",
"Si",
"O"
],
"chemical_system": "K-Li-O-Si",
"density": 2.496840139451757,
"density_atomic": 0.06255895460950478,
"volume": 1150.914372681362,
"volume_molar": 9.626344937492028,
"formula_full": "K24 Li8 Si8 O32",
"formula_reduced": "K3LiSiO4",
"formula_anonymous": "ABC3D4",
"energy": -419.57131995,
"energy_per_atom": -5.82737944375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.58731995,
"band_gap": 4.173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.561000Z",
"spacegroup": 14
},
{
"id": "mp-1039263",
"created_at": "2022-09-04T14:45:08.825004Z",
"structure_string": "Mg2 Bi4\n1.0\n1.695184 6.538130 0.000000\n-1.695184 6.538130 0.000000\n0.000000 2.303956 7.982272\nMg Bi\n2 4\ndirect\n0.642063 0.642063 0.481593 Mg\n0.357937 0.357937 0.518407 Mg\n0.286980 0.286980 0.188058 Bi\n0.027423 0.027423 0.234297 Bi\n0.972577 0.972577 0.765703 Bi\n0.713020 0.713020 0.811942 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 8.301097900939348,
"density_atomic": 0.033909730329095916,
"volume": 176.94036318689794,
"volume_molar": 17.75932955395036,
"formula_full": "Mg2 Bi4",
"formula_reduced": "MgBi2",
"formula_anonymous": "AB2",
"energy": -18.74478847,
"energy_per_atom": -3.1241314116666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.74478847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.680000Z",
"spacegroup": 12
}
]
}