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{
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{
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{
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{
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{
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"structure_string": "Mg12 Mn2 Mo2\n1.0\n4.772875 0.000000 0.000000\n0.000000 5.977050 0.000000\n0.000000 0.000000 10.882517\nMg Mn Mo\n12 2 2\ndirect\n0.000000 0.760313 0.580935 Mg\n0.000000 0.239687 0.580935 Mg\n0.000000 0.500000 0.830259 Mg\n0.500000 0.243230 0.921311 Mg\n0.500000 0.756770 0.921311 Mg\n0.500000 0.500000 0.669381 Mg\n0.000000 0.260313 0.080935 Mg\n0.000000 0.739687 0.080935 Mg\n0.000000 0.000000 0.330259 Mg\n0.500000 0.743230 0.421311 Mg\n0.500000 0.256770 0.421311 Mg\n0.500000 0.000000 0.169381 Mg\n0.000000 0.000000 0.807187 Mn\n0.000000 0.500000 0.307187 Mn\n0.500000 0.000000 0.688680 Mo\n0.500000 0.500000 0.188680 Mo\n",
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{
"id": "mp-1218866",
"created_at": "2022-09-04T14:46:09.120486Z",
"structure_string": "Sr2 Al4 Si12 O42\n1.0\n17.330858 0.000000 0.000000\n0.000000 6.974889 0.000000\n0.000000 0.626912 7.825720\nSr Al Si O\n2 4 12 42\ndirect\n0.250000 0.611342 0.164544 Sr\n0.750000 0.388658 0.835456 Sr\n0.055947 0.597565 0.194322 Al\n0.555947 0.402435 0.805678 Al\n0.944053 0.402435 0.805678 Al\n0.444053 0.597565 0.194322 Al\n0.051090 0.084210 0.650133 Si\n0.551090 0.915790 0.349867 Si\n0.948910 0.915790 0.349867 Si\n0.448910 0.084210 0.650133 Si\n0.087996 0.680033 0.819647 Si\n0.587996 0.319967 0.180353 Si\n0.912004 0.319967 0.180353 Si\n0.412004 0.680033 0.819647 Si\n0.156361 0.437707 0.532909 Si\n0.656361 0.562293 0.467091 Si\n0.843639 0.562293 0.467091 Si\n0.343639 0.437707 0.532909 Si\n0.121323 0.643837 0.016836 O\n0.621323 0.356163 0.983164 O\n0.878677 0.356163 0.983164 O\n0.378677 0.643837 0.016836 O\n0.999892 0.608267 0.812729 O\n0.499892 0.391733 0.187271 O\n0.000108 0.391733 0.187271 O\n0.500108 0.608267 0.812729 O\n0.001787 0.798302 0.227326 O\n0.501787 0.201698 0.772674 O\n0.998213 0.201698 0.772674 O\n0.498213 0.798302 0.227326 O\n0.096560 0.907459 0.756655 O\n0.596560 0.092541 0.243345 O\n0.903440 0.092541 0.243345 O\n0.403440 0.907459 0.756655 O\n0.128333 0.550640 0.354010 O\n0.628333 0.449360 0.645990 O\n0.871667 0.449360 0.645990 O\n0.371667 0.550640 0.354010 O\n0.145019 0.559664 0.698293 O\n0.645018 0.440336 0.301707 O\n0.854981 0.440336 0.301707 O\n0.354981 0.559664 0.698293 O\n0.119128 0.224820 0.560781 O\n0.619128 0.775180 0.439219 O\n0.880872 0.775180 0.439219 O\n0.380872 0.224820 0.560781 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.413164 0.497254 O\n0.750000 0.586836 0.502746 O\n0.250000 0.120052 0.854905 O\n0.750000 0.879948 0.145095 O\n0.214430 0.099702 0.237634 O\n0.714430 0.900298 0.762366 O\n0.785570 0.900298 0.762366 O\n0.285570 0.099702 0.237634 O\n0.250000 0.283122 0.904300 O\n0.750000 0.716878 0.095700 O\n0.250000 0.782761 0.443265 O\n0.750000 0.217239 0.556735 O\n",
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{
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"structure_string": "Cr8 Hg4 S16\n1.0\n3.523853 0.000000 0.000000\n0.000000 11.204656 0.000000\n0.000000 0.000000 12.853769\nCr Hg S\n8 4 16\ndirect\n0.250000 0.054255 0.112624 Cr\n0.750000 0.945745 0.887376 Cr\n0.750000 0.445745 0.612624 Cr\n0.250000 0.554255 0.387376 Cr\n0.250000 0.088168 0.593656 Cr\n0.750000 0.911832 0.406344 Cr\n0.750000 0.411832 0.093656 Cr\n0.250000 0.588168 0.906344 Cr\n0.250000 0.241253 0.320270 Hg\n0.750000 0.758747 0.679730 Hg\n0.750000 0.258747 0.820270 Hg\n0.250000 0.741253 0.179730 Hg\n0.750000 0.047574 0.713248 S\n0.250000 0.952426 0.286752 S\n0.250000 0.452426 0.213248 S\n0.750000 0.547574 0.786752 S\n0.250000 0.082147 0.932155 S\n0.750000 0.917853 0.067845 S\n0.750000 0.417853 0.432155 S\n0.250000 0.582147 0.567845 S\n0.750000 0.113176 0.463628 S\n0.250000 0.886824 0.536372 S\n0.250000 0.386824 0.963628 S\n0.750000 0.613176 0.036372 S\n0.750000 0.198719 0.148034 S\n0.250000 0.801281 0.851966 S\n0.250000 0.301281 0.648034 S\n0.750000 0.698719 0.351966 S\n",
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{
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"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n3.457704 4.103866 2.514723\n6.804158 -4.086502 -2.499854\n-0.003298 3.082063 -5.043715\nLi Cr Ni O\n8 6 2 16\ndirect\n0.001847 0.501518 0.997880 Li\n0.498200 0.998474 0.502074 Li\n0.749974 0.750021 0.250035 Li\n0.250013 0.249927 0.749987 Li\n0.497822 0.998878 0.997931 Li\n0.002246 0.501090 0.502204 Li\n0.250071 0.249923 0.250050 Li\n0.749984 0.749988 0.750012 Li\n0.249926 0.750038 0.750002 Cr\n0.249926 0.749962 0.250055 Cr\n0.750033 0.249966 0.750004 Cr\n0.750129 0.250153 0.249869 Cr\n0.497852 0.500605 0.997342 Cr\n0.002069 0.999425 0.502612 Cr\n0.001230 0.999181 0.999594 Ni\n0.498743 0.500758 0.500394 Ni\n0.515977 0.255821 0.002000 O\n0.013452 0.756127 0.499224 O\n0.486485 0.743881 0.000812 O\n0.984096 0.244239 0.497951 O\n0.265611 0.506845 0.243666 O\n0.765471 0.008067 0.745180 O\n0.016128 0.756558 0.000776 O\n0.523174 0.255489 0.491798 O\n0.761003 0.018225 0.260337 O\n0.261019 0.506204 0.758677 O\n0.234402 0.993107 0.256405 O\n0.734461 0.491911 0.754790 O\n0.483860 0.743327 0.499283 O\n0.976913 0.244589 0.008113 O\n0.738970 0.481937 0.239648 O\n0.238921 0.993775 0.741289 O\n",
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"structure_string": "Mg1 Fe3 Co5 O16\n1.0\n5.825240 0.048559 -0.055473\n-2.870591 4.977754 0.003715\n-0.085303 -0.042844 9.130456\nMg Fe Co O\n1 3 5 16\ndirect\n0.036161 0.023398 0.990572 Mg\n0.671227 0.834782 0.222420 Fe\n0.825418 0.655711 0.692340 Fe\n0.820016 0.164612 0.694106 Fe\n0.178119 0.833037 0.229128 Co\n0.331985 0.669273 0.487929 Co\n0.178892 0.346738 0.231018 Co\n0.336740 0.169224 0.697397 Co\n0.666850 0.332689 0.979850 Co\n0.181813 0.834495 0.599966 O\n0.042784 0.522540 0.348667 O\n0.308232 0.653788 0.121311 O\n0.022454 0.011513 0.320148 O\n0.004472 0.004779 0.788996 O\n0.183104 0.351317 0.600431 O\n0.460937 0.951833 0.353244 O\n0.462570 0.511984 0.355115 O\n0.348846 0.176450 0.114386 O\n0.650277 0.828787 0.592996 O\n0.506249 0.457929 0.840473 O\n0.496842 0.042742 0.841879 O\n0.644505 0.315438 0.589242 O\n0.848554 0.678972 0.098004 O\n0.938037 0.457395 0.841137 O\n0.844499 0.170772 0.100588 O\n",
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"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 4.635206364515547,
"density_atomic": 0.09398653693227435,
"volume": 265.9955437874546,
"volume_molar": 6.40745042488318,
"formula_full": "Mg1 Fe3 Co5 O16",
"formula_reduced": "MgFe3Co5O16",
"formula_anonymous": "AB3C5D16",
"energy": -172.69671319999998,
"energy_per_atom": -6.907868527999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -146.7467132,
"band_gap": 0.0769999999999999,
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"total_magnetization": 15.0000006,
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"updated_at": "2021-11-28T01:37:23.114000Z",
"spacegroup": 1
},
{
"id": "mp-1225571",
"created_at": "2022-09-04T14:46:09.158231Z",
"structure_string": "Er2 Fe1 Si4\n1.0\n0.000000 0.000000 3.971955\n4.080850 0.000000 0.000000\n2.040425 7.497975 0.000000\nEr Fe Si\n2 1 4\ndirect\n0.250000 0.897052 0.205897 Er\n0.750000 0.099794 0.800412 Er\n0.250000 0.693556 0.612888 Fe\n0.250000 0.543244 0.913512 Si\n0.750000 0.436863 0.126274 Si\n0.250000 0.256461 0.487077 Si\n0.750000 0.757031 0.485939 Si\n",
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"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Er-Fe-Si",
"density": 6.868523097248467,
"density_atomic": 0.057596898864075305,
"volume": 121.53432108418745,
"volume_molar": 10.455668410571612,
"formula_full": "Er2 Fe1 Si4",
"formula_reduced": "Er2FeSi4",
"formula_anonymous": "AB2C4",
"energy": -43.28627148,
"energy_per_atom": -6.183753068571429,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -43.57027148,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:22.487000Z",
"spacegroup": 38
},
{
"id": "mp-1518490",
"created_at": "2022-09-04T14:46:09.167727Z",
"structure_string": "K1 Sr1 Mn1 Bi1 O6\n1.0\n-0.000000 -4.091697 -4.091697\n4.091697 -0.000000 -4.091697\n4.091697 -4.091697 0.000000\nK Sr Mn Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Bi\n0.739313 0.260687 0.260687 O\n0.260687 0.739313 0.739313 O\n0.739313 0.260687 0.739313 O\n0.260687 0.739313 0.260687 O\n0.739313 0.739313 0.260687 O\n0.260687 0.260687 0.739313 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-K-Mn-O-Sr",
"density": 5.898076355170062,
"density_atomic": 0.07298936868826822,
"volume": 137.00625419448693,
"volume_molar": 8.250709477595407,
"formula_full": "K1 Sr1 Mn1 Bi1 O6",
"formula_reduced": "KSrMnBiO6",
"formula_anonymous": "ABCDE6",
"energy": -64.44295428000001,
"energy_per_atom": -6.444295428000001,
"energy_above_hull": null,
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"total_magnetization": 3.0346101,
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"updated_at": "2021-11-28T01:37:21.569000Z",
"spacegroup": 216
}
]
}