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{
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{
"id": "mp-5440",
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{
"id": "mp-1227956",
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{
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"created_at": "2022-09-04T14:39:42.498748Z",
"structure_string": "Li4 Mn16 O32\n1.0\n5.917442 0.000000 0.000000\n0.000000 9.616486 0.000000\n0.000000 9.334065 10.309612\nLi Mn O\n4 16 32\ndirect\n0.868993 0.830487 0.394117 Li\n0.368993 0.169513 0.105883 Li\n0.631007 0.830487 0.894117 Li\n0.131007 0.169513 0.605883 Li\n0.876139 0.521007 0.397553 Mn\n0.373484 0.535552 0.392529 Mn\n0.874348 0.184146 0.911334 Mn\n0.375145 0.182178 0.905699 Mn\n0.374348 0.815854 0.588666 Mn\n0.875145 0.817822 0.594301 Mn\n0.376139 0.478993 0.102447 Mn\n0.873484 0.464448 0.107471 Mn\n0.126516 0.535552 0.892529 Mn\n0.623861 0.521007 0.897553 Mn\n0.124855 0.182178 0.405699 Mn\n0.625652 0.184146 0.411334 Mn\n0.125652 0.815854 0.088666 Mn\n0.624855 0.817822 0.094301 Mn\n0.123861 0.478993 0.602447 Mn\n0.626516 0.464448 0.607471 Mn\n0.127754 0.601359 0.107028 O\n0.623295 0.609806 0.101489 O\n0.127399 0.736541 0.707656 O\n0.622482 0.730222 0.709593 O\n0.122482 0.269778 0.790407 O\n0.627399 0.263459 0.792344 O\n0.123295 0.390194 0.398511 O\n0.627754 0.398641 0.392972 O\n0.372246 0.601359 0.607028 O\n0.876705 0.609806 0.601489 O\n0.372601 0.736541 0.207656 O\n0.877518 0.730222 0.209593 O\n0.872601 0.263459 0.292344 O\n0.377518 0.269778 0.290407 O\n0.872246 0.398641 0.892972 O\n0.376705 0.390194 0.898511 O\n0.858734 0.641522 0.917605 O\n0.394034 0.651962 0.912996 O\n0.368418 0.070756 0.534019 O\n0.882231 0.070687 0.536688 O\n0.358734 0.358478 0.582395 O\n0.894034 0.348038 0.587004 O\n0.868418 0.929244 0.965981 O\n0.382231 0.929313 0.963312 O\n0.105966 0.651962 0.412996 O\n0.641266 0.641522 0.417605 O\n0.131582 0.070756 0.034019 O\n0.617769 0.070687 0.036688 O\n0.141266 0.358478 0.082395 O\n0.605966 0.348038 0.087004 O\n0.117769 0.929313 0.463312 O\n0.631582 0.929244 0.465981 O\n",
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{
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"structure_string": "Sr8 Al8 Si32 N56\n1.0\n4.972495 0.000000 0.000000\n0.000000 11.811345 0.000000\n0.000000 0.000000 21.278130\nSr Al Si N\n8 8 32 56\ndirect\n0.935986 0.226761 0.010512 Sr\n0.435986 0.273239 0.510512 Sr\n0.466761 0.150328 0.797795 Sr\n0.466761 0.650328 0.702205 Sr\n0.435986 0.773239 0.989488 Sr\n0.935986 0.726761 0.489488 Sr\n0.966761 0.349672 0.297795 Sr\n0.966761 0.849672 0.202205 Sr\n0.229874 0.659956 0.848293 Al\n0.729874 0.340044 0.151707 Al\n0.737632 0.661220 0.849721 Al\n0.237632 0.838780 0.349721 Al\n0.237632 0.338780 0.150279 Al\n0.729874 0.840044 0.348293 Al\n0.737632 0.161220 0.650279 Al\n0.229874 0.159956 0.651707 Al\n0.457833 0.966042 0.110271 Si\n0.468803 0.928861 0.699620 Si\n0.949686 0.809883 0.639093 Si\n0.470728 0.898537 0.846909 Si\n0.470728 0.398537 0.653091 Si\n0.457833 0.466042 0.389729 Si\n0.459752 0.498881 0.044242 Si\n0.449686 0.190117 0.360907 Si\n0.968803 0.571139 0.199620 Si\n0.968803 0.071139 0.300380 Si\n0.957171 0.939812 0.033316 Si\n0.946587 0.162325 0.434701 Si\n0.468898 0.140794 0.223301 Si\n0.946587 0.662325 0.065299 Si\n0.957171 0.439812 0.466684 Si\n0.949686 0.309883 0.860907 Si\n0.959752 0.501119 0.955758 Si\n0.446587 0.337675 0.934701 Si\n0.446587 0.837675 0.565299 Si\n0.968898 0.859206 0.776699 Si\n0.457171 0.560188 0.533316 Si\n0.468803 0.428861 0.800380 Si\n0.970728 0.601463 0.346909 Si\n0.968898 0.359206 0.723301 Si\n0.449686 0.690117 0.139093 Si\n0.457171 0.060188 0.966684 Si\n0.959752 0.001119 0.544242 Si\n0.957833 0.033958 0.889729 Si\n0.459752 0.998881 0.455758 Si\n0.957833 0.533958 0.610271 Si\n0.468898 0.640794 0.276699 Si\n0.970728 0.101463 0.153091 Si\n0.290825 0.132203 0.294630 N\n0.802699 0.088615 0.226866 N\n0.805053 0.002924 0.101688 N\n0.302699 0.411385 0.726866 N\n0.425658 0.703878 0.532598 N\n0.801233 0.510549 0.533469 N\n0.985699 0.932818 0.314730 N\n0.801233 0.010549 0.966531 N\n0.297454 0.344748 0.857973 N\n0.485699 0.567182 0.814730 N\n0.797454 0.655252 0.142027 N\n0.982803 0.719747 0.792826 N\n0.278304 0.944294 0.520964 N\n0.297454 0.844748 0.642027 N\n0.778304 0.055706 0.479036 N\n0.989876 0.107579 0.594941 N\n0.978769 0.733712 0.375528 N\n0.300044 0.553187 0.333002 N\n0.805053 0.502924 0.398312 N\n0.482803 0.780253 0.292826 N\n0.789739 0.878087 0.573229 N\n0.911865 0.668879 0.632538 N\n0.778304 0.555706 0.020964 N\n0.989876 0.607579 0.905059 N\n0.800044 0.946813 0.833002 N\n0.489876 0.392421 0.094941 N\n0.289739 0.621913 0.073229 N\n0.305053 0.497076 0.601688 N\n0.411865 0.331121 0.367462 N\n0.982803 0.219747 0.707174 N\n0.911865 0.168879 0.867462 N\n0.985699 0.432818 0.185270 N\n0.290825 0.632203 0.205370 N\n0.925658 0.796122 0.032598 N\n0.278304 0.444294 0.979036 N\n0.302699 0.911385 0.773134 N\n0.411865 0.831121 0.132538 N\n0.802699 0.588615 0.273134 N\n0.800044 0.446813 0.666998 N\n0.300044 0.053187 0.166998 N\n0.478769 0.266288 0.624472 N\n0.425658 0.203878 0.967402 N\n0.797454 0.155252 0.357973 N\n0.789739 0.378087 0.926771 N\n0.482803 0.280253 0.207174 N\n0.790825 0.867797 0.705370 N\n0.485699 0.067182 0.685270 N\n0.790825 0.367797 0.794630 N\n0.289739 0.121913 0.426771 N\n0.478769 0.766288 0.875528 N\n0.301233 0.989451 0.033469 N\n0.305053 0.997076 0.898312 N\n0.489876 0.892421 0.405059 N\n0.978769 0.233712 0.124472 N\n0.301233 0.489451 0.466531 N\n0.925658 0.296122 0.467402 N\n",
"nsites": 104,
"nelements": 4,
"elements": [
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"Al",
"Si",
"N"
],
"chemical_system": "Al-N-Si-Sr",
"density": 3.4546376381633275,
"density_atomic": 0.08321970485412288,
"volume": 1249.7040236119947,
"volume_molar": 7.2364360947401885,
"formula_full": "Sr8 Al8 Si32 N56",
"formula_reduced": "SrAlSi4N7",
"formula_anonymous": "ABC4D7",
"energy": -825.16439599,
"energy_per_atom": -7.934273038365385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.94839599,
"band_gap": 3.489,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.508000Z",
"spacegroup": 33
},
{
"id": "mp-3340",
"created_at": "2022-09-04T14:42:02.166224Z",
"structure_string": "Ta1 Al1 Co2\n1.0\n0.000000 2.978094 2.978094\n2.978094 0.000000 2.978094\n2.978094 2.978094 0.000000\nTa Al Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Co-Ta",
"density": 10.241165622224054,
"density_atomic": 0.07572072975381963,
"volume": 52.82569268685931,
"volume_molar": 7.953093927619235,
"formula_full": "Ta1 Al1 Co2",
"formula_reduced": "TaAlCo2",
"formula_anonymous": "ABC2",
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"total_magnetization": 1.9863692,
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"updated_at": "2021-11-28T01:35:36.490000Z",
"spacegroup": 225
}
]
}