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{
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{
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{
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"structure_string": "Na4 V4 P8 O28\n1.0\n-2.191711 0.000126 6.832250\n4.907852 8.324452 0.078090\n-4.908238 8.324624 -0.077853\nNa V P O\n4 4 8 28\ndirect\n0.738155 0.569358 0.343369 Na\n0.738272 0.069427 0.843431 Na\n0.261793 0.593318 0.819403 Na\n0.261815 0.093345 0.319349 Na\n0.732006 0.858147 0.637728 V\n0.267957 0.387775 0.608143 V\n0.732070 0.358096 0.137743 V\n0.267812 0.887682 0.108186 V\n0.494572 0.287853 0.903437 P\n0.494575 0.787961 0.403426 P\n0.505372 0.653388 0.038026 P\n0.505569 0.153517 0.537859 P\n0.114878 0.496645 0.266225 P\n0.115013 0.996701 0.766203 P\n0.885057 0.516338 0.746713 P\n0.885073 0.016259 0.246711 P\n0.819192 0.168002 0.139244 O\n0.819066 0.668024 0.639346 O\n0.180936 0.889414 0.917962 O\n0.181015 0.389500 0.417920 O\n0.930904 0.407415 0.254593 O\n0.931009 0.907636 0.754476 O\n0.069111 0.504552 0.657749 O\n0.069039 0.004541 0.157606 O\n0.454100 0.108840 0.950909 O\n0.454099 0.608911 0.450917 O\n0.545792 0.700813 0.859032 O\n0.545969 0.200795 0.358870 O\n0.496728 0.312816 0.047604 O\n0.496774 0.812931 0.547573 O\n0.503106 0.797541 0.062969 O\n0.503390 0.297717 0.562743 O\n0.634412 0.548858 0.133128 O\n0.634550 0.049079 0.633041 O\n0.365603 0.383050 0.798927 O\n0.365443 0.883007 0.299043 O\n0.908079 0.502350 0.909239 O\n0.908012 0.002144 0.409300 O\n0.091664 0.659180 0.252127 O\n0.091897 0.159245 0.752152 O\n0.717945 0.357508 0.789199 O\n0.717842 0.857579 0.289033 O\n0.282035 0.539110 0.107466 O\n0.282296 0.039213 0.607460 O\n",
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{
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{
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{
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"structure_string": "Li8 Al4 V4 O16\n1.0\n4.992656 0.000000 0.000000\n0.000000 6.443506 0.000000\n0.000000 0.000000 11.079459\nLi Al V O\n8 4 4 16\ndirect\n0.753209 0.003410 0.169005 Li\n0.754508 0.248583 0.912082 Li\n0.754508 0.251417 0.412082 Li\n0.753209 0.496590 0.669005 Li\n0.253209 0.503410 0.330995 Li\n0.254508 0.748583 0.587918 Li\n0.254508 0.751417 0.087918 Li\n0.253209 0.996590 0.830995 Li\n0.260709 0.005239 0.332011 Al\n0.260709 0.494761 0.832011 Al\n0.760709 0.505239 0.167989 Al\n0.760709 0.994761 0.667989 Al\n0.253694 0.245550 0.582608 V\n0.253694 0.254450 0.082608 V\n0.753694 0.745550 0.917392 V\n0.753694 0.754450 0.417392 V\n0.118855 0.004036 0.664536 O\n0.157038 0.012615 0.177651 O\n0.158832 0.266312 0.912925 O\n0.646279 0.224531 0.592582 O\n0.646279 0.275469 0.092582 O\n0.158832 0.233688 0.412925 O\n0.157038 0.487385 0.677651 O\n0.118855 0.495964 0.164536 O\n0.618855 0.504036 0.835464 O\n0.657038 0.512615 0.322349 O\n0.658832 0.766312 0.587075 O\n0.146279 0.724531 0.907418 O\n0.146279 0.775469 0.407418 O\n0.658832 0.733688 0.087075 O\n0.657038 0.987385 0.822349 O\n0.618855 0.995964 0.335464 O\n",
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{
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{
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"structure_string": "Mn3 Al2 V3\n1.0\n6.951522 -2.098425 0.000000\n6.951522 2.098425 0.000000\n6.318080 0.000000 3.578954\nMn Al V\n3 2 3\ndirect\n0.249775 0.249775 0.249775 Mn\n0.998593 0.998593 0.998593 Mn\n0.501372 0.501372 0.501372 Mn\n0.125847 0.125847 0.125847 Al\n0.624291 0.624291 0.624291 Al\n0.374657 0.374657 0.374657 V\n0.875341 0.875341 0.875341 V\n0.750388 0.750388 0.750388 V\n",
"nsites": 8,
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"elements": [
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"Al",
"V"
],
"chemical_system": "Al-Mn-V",
"density": 5.909725903314819,
"density_atomic": 0.07661794892037391,
"volume": 104.41417595652544,
"volume_molar": 7.859960811870048,
"formula_full": "Mn3 Al2 V3",
"formula_reduced": "Mn3Al2V3",
"formula_anonymous": "A2B3C3",
"energy": -64.13976506,
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"updated_at": "2021-11-28T01:35:17.994000Z",
"spacegroup": 160
},
{
"id": "mp-758820",
"created_at": "2022-09-04T14:41:12.708269Z",
"structure_string": "Li7 Ni12 O24\n1.0\n4.252460 6.373984 0.000000\n-4.252460 6.373984 0.000000\n0.000000 6.260364 7.469469\nLi Ni O\n7 12 24\ndirect\n0.840820 0.159180 0.500000 Li\n0.745536 0.746718 0.755276 Li\n0.498514 0.501486 0.500000 Li\n0.614893 0.925955 0.235214 Li\n0.303113 0.696887 0.000000 Li\n0.253282 0.254464 0.244724 Li\n0.074045 0.385107 0.764786 Li\n0.702225 0.041808 0.876623 Ni\n0.958192 0.297775 0.123377 Ni\n0.878148 0.869455 0.379441 Ni\n0.793814 0.455662 0.621167 Ni\n0.619885 0.623920 0.128536 Ni\n0.544338 0.206186 0.378833 Ni\n0.458843 0.786486 0.624169 Ni\n0.376080 0.380115 0.871464 Ni\n0.213514 0.541157 0.375831 Ni\n0.130545 0.121852 0.620559 Ni\n0.037979 0.712725 0.872784 Ni\n0.287275 0.962021 0.127216 Ni\n0.915837 0.935853 0.711661 O\n0.855976 0.532089 0.954236 O\n0.977991 0.630052 0.550425 O\n0.608220 0.277434 0.701631 O\n0.900849 0.229571 0.783025 O\n0.781947 0.812331 0.056633 O\n0.516061 0.840259 0.965298 O\n0.722566 0.391780 0.298369 O\n0.648801 0.948410 0.559765 O\n0.770429 0.099151 0.216975 O\n0.542159 0.567890 0.801127 O\n0.676269 0.680301 0.461968 O\n0.319699 0.323731 0.538032 O\n0.432110 0.457841 0.198873 O\n0.223475 0.886144 0.791005 O\n0.369948 0.022009 0.449575 O\n0.291276 0.599613 0.695715 O\n0.467911 0.144024 0.045764 O\n0.187669 0.218053 0.943367 O\n0.113856 0.776525 0.208995 O\n0.400387 0.708724 0.304285 O\n0.051590 0.351199 0.440235 O\n0.159741 0.483939 0.034702 O\n0.064147 0.084163 0.288339 O\n",
"nsites": 43,
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"elements": [
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],
"chemical_system": "Li-Ni-O",
"density": 4.662275272026241,
"density_atomic": 0.10619339968616402,
"volume": 404.921587660617,
"volume_molar": 5.670918134081196,
"formula_full": "Li7 Ni12 O24",
"formula_reduced": "Li7(NiO2)12",
"formula_anonymous": "A7B12C24",
"energy": -254.57003426,
"energy_per_atom": -5.920233354883721,
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"energy_uncorrected": -207.59003426,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.734000Z",
"spacegroup": 5
},
{
"id": "mp-763433",
"created_at": "2022-09-04T14:41:12.947398Z",
"structure_string": "Li8 Mn4 F16\n1.0\n-3.030310 4.321252 6.154197\n3.030310 -4.321252 6.154197\n3.030310 4.321252 -6.154197\nLi Mn F\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.112766 0.612766 0.000000 Li\n0.887234 0.887234 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.245290 0.250000 0.995290 Li\n0.754710 0.750000 0.004710 Li\n0.112766 0.112766 0.500000 Li\n0.887234 0.387234 0.000000 Li\n0.233929 0.612161 0.621768 Mn\n0.509606 0.887839 0.621768 Mn\n0.490394 0.112161 0.378232 Mn\n0.766071 0.387839 0.378232 Mn\n0.366016 0.604338 0.218196 F\n0.244705 0.482943 0.761761 F\n0.507629 0.750000 0.757629 F\n0.886143 0.647820 0.781804 F\n0.113857 0.895662 0.761677 F\n0.366016 0.147820 0.761677 F\n0.778818 0.017057 0.761761 F\n0.987049 0.750000 0.237049 F\n0.012951 0.250000 0.762951 F\n0.221182 0.982943 0.238239 F\n0.633984 0.852180 0.238323 F\n0.886143 0.104338 0.238323 F\n0.113857 0.352180 0.218196 F\n0.755295 0.517057 0.238239 F\n0.492371 0.250000 0.242371 F\n0.633984 0.395662 0.781804 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9839433518768845,
"density_atomic": 0.08686203369800616,
"volume": 322.35026982384267,
"volume_molar": 6.932995353225575,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -166.65336327999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.495000Z",
"spacegroup": 74
}
]
}