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{
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{
"id": "mp-761217",
"created_at": "2022-09-04T14:46:18.148039Z",
"structure_string": "Na36 Mn12 O36\n1.0\n5.659600 -6.052843 0.000000\n5.659600 6.052843 0.000000\n0.000000 0.000000 16.937416\nNa Mn O\n36 12 36\ndirect\n0.028235 0.387661 0.571182 Na\n0.387661 0.028235 0.428818 Na\n0.182655 0.241908 0.086633 Na\n0.241908 0.182655 0.913367 Na\n0.330225 0.169775 0.250000 Na\n0.169775 0.330225 0.750000 Na\n0.258092 0.317345 0.413367 Na\n0.317345 0.258092 0.586633 Na\n0.112339 0.471765 0.928818 Na\n0.471765 0.112339 0.071182 Na\n0.155624 0.511770 0.190802 Na\n0.655624 0.011770 0.309198 Na\n0.011770 0.655624 0.690802 Na\n0.511770 0.155624 0.809198 Na\n0.973206 0.026794 0.224084 Na\n0.673400 0.326600 0.224786 Na\n0.826600 0.173400 0.724786 Na\n0.473206 0.526794 0.275916 Na\n0.326600 0.673400 0.775214 Na\n0.026794 0.973206 0.775916 Na\n0.526794 0.473206 0.724084 Na\n0.173400 0.826600 0.275214 Na\n0.988230 0.344376 0.309198 Na\n0.344376 0.988230 0.690802 Na\n0.844376 0.488230 0.809198 Na\n0.488230 0.844376 0.190802 Na\n0.887661 0.528235 0.071182 Na\n0.528235 0.887661 0.928818 Na\n0.682655 0.741908 0.413367 Na\n0.741908 0.682655 0.586633 Na\n0.830225 0.669775 0.250000 Na\n0.669775 0.830225 0.750000 Na\n0.758092 0.817345 0.086633 Na\n0.817345 0.758092 0.913367 Na\n0.971765 0.612339 0.428818 Na\n0.612339 0.971765 0.571182 Na\n0.827156 0.172844 0.092283 Mn\n0.998489 0.001511 0.414242 Mn\n0.001511 0.998489 0.585758 Mn\n0.672844 0.327156 0.592283 Mn\n0.652685 0.347315 0.420305 Mn\n0.327156 0.672844 0.407717 Mn\n0.847315 0.152685 0.920305 Mn\n0.498489 0.501511 0.085758 Mn\n0.347315 0.652685 0.579695 Mn\n0.501511 0.498489 0.914242 Mn\n0.172844 0.827156 0.907717 Mn\n0.152685 0.847315 0.079695 Mn\n0.117056 0.117056 0.500000 O\n0.125638 0.114672 0.337538 O\n0.114672 0.125638 0.662462 O\n0.197153 0.555994 0.331293 O\n0.055994 0.697153 0.831293 O\n0.697153 0.055994 0.168707 O\n0.555994 0.197153 0.668707 O\n0.518567 0.239006 0.344918 O\n0.239006 0.518567 0.655082 O\n0.739006 0.018567 0.844918 O\n0.018567 0.739006 0.155082 O\n0.385328 0.374362 0.162462 O\n0.374362 0.385328 0.837538 O\n0.382944 0.382944 0.000000 O\n0.047054 0.723028 0.992868 O\n0.223028 0.547054 0.492868 O\n0.723028 0.047054 0.007132 O\n0.547054 0.223028 0.507132 O\n0.452946 0.776972 0.492868 O\n0.776972 0.452946 0.507132 O\n0.952946 0.276972 0.007132 O\n0.276972 0.952946 0.992868 O\n0.617056 0.617056 0.000000 O\n0.614672 0.625638 0.837538 O\n0.625638 0.614672 0.162462 O\n0.981433 0.260994 0.844918 O\n0.760994 0.481433 0.344918 O\n0.260994 0.981433 0.155082 O\n0.481433 0.760994 0.655082 O\n0.944006 0.302847 0.168707 O\n0.802847 0.444006 0.668707 O\n0.444006 0.802847 0.331293 O\n0.302847 0.944006 0.831293 O\n0.885328 0.874362 0.337538 O\n0.874362 0.885328 0.662462 O\n0.882944 0.882944 0.500000 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.9518749236930235,
"density_atomic": 0.07238640175490797,
"volume": 1160.4389493542494,
"volume_molar": 8.319436543330717,
"formula_full": "Na36 Mn12 O36",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -483.473893,
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"energy_above_hull": null,
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"band_gap": 0.9537,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.555000Z",
"spacegroup": 64
},
{
"id": "mp-1202624",
"created_at": "2022-09-04T14:46:22.797260Z",
"structure_string": "Ca20 P12 O52\n1.0\n6.927797 0.000000 0.000000\n0.000000 9.530495 0.000000\n0.000000 9.528447 16.514080\nCa P O\n20 12 52\ndirect\n0.503025 0.832712 0.912806 Ca\n0.003025 0.167288 0.587194 Ca\n0.496975 0.167288 0.087194 Ca\n0.996975 0.832712 0.412806 Ca\n0.999743 0.835195 0.920659 Ca\n0.499743 0.164805 0.579341 Ca\n0.000257 0.164805 0.079341 Ca\n0.500257 0.835195 0.420659 Ca\n0.744814 0.249657 0.251875 Ca\n0.244814 0.750343 0.248125 Ca\n0.255186 0.750343 0.748125 Ca\n0.755186 0.249657 0.751875 Ca\n0.259527 0.254327 0.874372 Ca\n0.759527 0.745673 0.625628 Ca\n0.740473 0.745673 0.125628 Ca\n0.240473 0.254327 0.374372 Ca\n0.242513 0.495381 0.126488 Ca\n0.742513 0.504619 0.373512 Ca\n0.757487 0.504619 0.873512 Ca\n0.257487 0.495381 0.626488 Ca\n0.745260 0.469300 0.065805 P\n0.245260 0.530700 0.434195 P\n0.254740 0.530700 0.934195 P\n0.754740 0.469300 0.565805 P\n0.744788 0.897110 0.235501 P\n0.244788 0.102890 0.264499 P\n0.255212 0.102890 0.764499 P\n0.755212 0.897110 0.735501 P\n0.247197 0.869618 0.050891 P\n0.747197 0.130382 0.449109 P\n0.752803 0.130382 0.949109 P\n0.252803 0.869618 0.550891 P\n0.739635 0.654860 0.007740 O\n0.239635 0.345140 0.492260 O\n0.260365 0.345140 0.992260 O\n0.760365 0.654860 0.507740 O\n0.241517 0.171701 0.171547 O\n0.741517 0.828299 0.328453 O\n0.758483 0.828299 0.828453 O\n0.258483 0.171701 0.671547 O\n0.753833 0.014664 0.913886 O\n0.253833 0.985336 0.586114 O\n0.246167 0.985336 0.086114 O\n0.746167 0.014664 0.413886 O\n0.761392 0.376768 0.017641 O\n0.261392 0.623232 0.482359 O\n0.238608 0.623232 0.982359 O\n0.738608 0.376768 0.517641 O\n0.754598 0.086029 0.188668 O\n0.254598 0.913971 0.311332 O\n0.245402 0.913971 0.811332 O\n0.745402 0.086029 0.688668 O\n0.272426 0.965007 0.956911 O\n0.772426 0.034993 0.543089 O\n0.727574 0.034993 0.043089 O\n0.227574 0.965007 0.456911 O\n0.559599 0.406752 0.118512 O\n0.059599 0.593248 0.381488 O\n0.440401 0.593248 0.881488 O\n0.940401 0.406752 0.618512 O\n0.561336 0.847303 0.206629 O\n0.061336 0.152697 0.293371 O\n0.438664 0.152697 0.793371 O\n0.938664 0.847303 0.706629 O\n0.054783 0.773855 0.068286 O\n0.554783 0.226145 0.431714 O\n0.945217 0.226145 0.931714 O\n0.445217 0.773855 0.568286 O\n0.919611 0.421044 0.124580 O\n0.419611 0.578956 0.375420 O\n0.080389 0.578956 0.875420 O\n0.580389 0.421044 0.624580 O\n0.921767 0.833293 0.209579 O\n0.421767 0.166707 0.290421 O\n0.078233 0.166707 0.790421 O\n0.578233 0.833293 0.709579 O\n0.413921 0.744750 0.088738 O\n0.913921 0.255250 0.411262 O\n0.586079 0.255250 0.911262 O\n0.086079 0.744750 0.588738 O\n0.712333 0.497963 0.251126 O\n0.212333 0.502037 0.248874 O\n0.287667 0.502037 0.748874 O\n0.787667 0.497963 0.751126 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 3.053829725000214,
"density_atomic": 0.07703964815735477,
"volume": 1090.3476587591442,
"volume_molar": 7.816936998076207,
"formula_full": "Ca20 P12 O52",
"formula_reduced": "Ca5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -634.80265821,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.257000Z",
"spacegroup": 14
},
{
"id": "mp-765211",
"created_at": "2022-09-04T14:46:12.939748Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.717437 0.000000 0.000000\n0.000000 8.586133 0.000000\n0.000000 8.033570 15.241253\nLi Ni P O\n12 12 12 48\ndirect\n0.467509 0.209293 0.059840 Li\n0.539042 0.852377 0.406953 Li\n0.339674 0.501250 0.754485 Li\n0.839674 0.498750 0.745515 Li\n0.039042 0.147623 0.093047 Li\n0.967509 0.790707 0.440160 Li\n0.032491 0.209293 0.559840 Li\n0.960958 0.852377 0.906953 Li\n0.160326 0.501250 0.254485 Li\n0.660326 0.498750 0.245515 Li\n0.460958 0.147623 0.593047 Li\n0.532491 0.790707 0.940160 Li\n0.761074 0.873903 0.588945 Ni\n0.730068 0.175057 0.228628 Ni\n0.774075 0.457307 0.922353 Ni\n0.274075 0.542693 0.577647 Ni\n0.230068 0.824943 0.271372 Ni\n0.261074 0.126097 0.911055 Ni\n0.738926 0.873903 0.088945 Ni\n0.769932 0.175057 0.728628 Ni\n0.725925 0.457307 0.422353 Ni\n0.225925 0.542693 0.077647 Ni\n0.269932 0.824943 0.771372 Ni\n0.238926 0.126097 0.411055 Ni\n0.171738 0.864531 0.591714 P\n0.323564 0.183896 0.224039 P\n0.176154 0.456655 0.929579 P\n0.676154 0.543345 0.570421 P\n0.823564 0.816104 0.275961 P\n0.671738 0.135469 0.908286 P\n0.328262 0.864531 0.091714 P\n0.176436 0.183896 0.724039 P\n0.323846 0.456655 0.429579 P\n0.823846 0.543345 0.070421 P\n0.676436 0.816104 0.775961 P\n0.828262 0.135469 0.408286 P\n0.002446 0.074987 0.387216 O\n0.858567 0.344544 0.127623 O\n0.718572 0.966200 0.462522 O\n0.768890 0.639745 0.797818 O\n0.291907 0.418736 0.010574 O\n0.498774 0.224450 0.174346 O\n0.354993 0.073547 0.324459 O\n0.267894 0.741777 0.678811 O\n0.002655 0.355666 0.964591 O\n0.144148 0.765417 0.536424 O\n0.269186 0.382480 0.873500 O\n0.207366 0.078585 0.191690 O\n0.769186 0.617520 0.626500 O\n0.707366 0.921415 0.308310 O\n0.644148 0.234583 0.963576 O\n0.502655 0.644334 0.535409 O\n0.767894 0.258223 0.821189 O\n0.854993 0.926453 0.175541 O\n0.998774 0.775550 0.325654 O\n0.268890 0.360255 0.702182 O\n0.791907 0.581264 0.489426 O\n0.218572 0.033800 0.037478 O\n0.358567 0.655456 0.372377 O\n0.502446 0.925013 0.112784 O\n0.497554 0.074987 0.887216 O\n0.641433 0.344544 0.627623 O\n0.781428 0.966200 0.962522 O\n0.208093 0.418736 0.510574 O\n0.731110 0.639745 0.297818 O\n0.001226 0.224450 0.674346 O\n0.145007 0.073547 0.824459 O\n0.232106 0.741777 0.178811 O\n0.497345 0.355666 0.464591 O\n0.355852 0.765417 0.036424 O\n0.292634 0.078585 0.691690 O\n0.230814 0.382480 0.373500 O\n0.792634 0.921415 0.808310 O\n0.730814 0.617520 0.126500 O\n0.855852 0.234583 0.463576 O\n0.997345 0.644334 0.035409 O\n0.732106 0.258223 0.321189 O\n0.645007 0.926453 0.675541 O\n0.501226 0.775550 0.825654 O\n0.708093 0.581264 0.989426 O\n0.231110 0.360255 0.202182 O\n0.281428 0.033800 0.537478 O\n0.141433 0.655456 0.872377 O\n0.997554 0.925013 0.612784 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.168838377630616,
"density_atomic": 0.08317406154869739,
"volume": 1009.9302407015321,
"volume_molar": 7.240407222958698,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -587.7300977,
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"spacegroup": 14
},
{
"id": "mp-1211711",
"created_at": "2022-09-04T14:45:56.170212Z",
"structure_string": "K4 Na8 Ga12 Si12 O48\n1.0\n8.411386 0.000000 0.000000\n0.000000 8.862125 0.000000\n0.000000 8.807924 15.563107\nK Na Ga Si O\n4 8 12 12 48\ndirect\n0.998062 0.499345 0.750848 K\n0.001938 0.500655 0.249152 K\n0.498062 0.500655 0.749152 K\n0.501938 0.499345 0.250848 K\n0.029436 0.788992 0.935961 Na\n0.970564 0.211008 0.064039 Na\n0.529436 0.211008 0.564039 Na\n0.470564 0.788992 0.435961 Na\n0.467918 0.859079 0.909498 Na\n0.532082 0.140921 0.090502 Na\n0.967918 0.140921 0.590502 Na\n0.032082 0.859079 0.409498 Na\n0.284320 0.848114 0.592537 Ga\n0.715680 0.151886 0.407463 Ga\n0.784320 0.151886 0.907463 Ga\n0.215680 0.848114 0.092537 Ga\n0.785345 0.814700 0.765199 Ga\n0.214655 0.185300 0.234801 Ga\n0.285345 0.185300 0.734801 Ga\n0.714655 0.814700 0.265199 Ga\n0.286872 0.470095 0.922056 Ga\n0.713128 0.529905 0.077944 Ga\n0.786872 0.529905 0.577944 Ga\n0.213128 0.470095 0.422056 Ga\n0.170759 0.527300 0.576920 Si\n0.829241 0.472700 0.423080 Si\n0.670759 0.472700 0.923080 Si\n0.329241 0.527300 0.076920 Si\n0.169582 0.816432 0.765481 Si\n0.830418 0.183568 0.234519 Si\n0.669582 0.183568 0.734519 Si\n0.330418 0.816432 0.265481 Si\n0.669896 0.850422 0.589856 Si\n0.330104 0.149578 0.410144 Si\n0.169896 0.149578 0.910144 Si\n0.830104 0.850422 0.089856 Si\n0.765796 0.749443 0.681462 O\n0.234204 0.250557 0.318538 O\n0.265796 0.250557 0.818538 O\n0.734204 0.749443 0.181462 O\n0.992199 0.614848 0.552520 O\n0.007801 0.385152 0.447480 O\n0.492199 0.385152 0.947480 O\n0.507801 0.614848 0.052520 O\n0.155215 0.280614 0.950983 O\n0.844785 0.719386 0.049017 O\n0.655215 0.719386 0.549017 O\n0.344785 0.280614 0.450983 O\n0.990744 0.767616 0.808744 O\n0.009256 0.232384 0.191256 O\n0.490744 0.232384 0.691256 O\n0.509256 0.767616 0.308744 O\n0.253900 0.948728 0.792915 O\n0.746100 0.051272 0.207085 O\n0.753900 0.051272 0.707085 O\n0.246100 0.948728 0.292915 O\n0.490859 0.901658 0.607776 O\n0.509141 0.098342 0.392224 O\n0.990859 0.098342 0.892224 O\n0.009141 0.901658 0.107776 O\n0.155822 0.315631 0.641126 O\n0.844178 0.684369 0.358874 O\n0.655822 0.684369 0.858874 O\n0.344178 0.315631 0.141126 O\n0.267314 0.614295 0.626256 O\n0.732686 0.385705 0.373744 O\n0.767314 0.385705 0.873744 O\n0.232686 0.614295 0.126256 O\n0.263910 0.967899 0.976073 O\n0.736090 0.032101 0.023927 O\n0.763910 0.032101 0.523927 O\n0.236090 0.967899 0.476073 O\n0.154868 0.902224 0.660155 O\n0.845132 0.097776 0.339845 O\n0.654868 0.097776 0.839845 O\n0.345132 0.902224 0.160155 O\n0.235551 0.574587 0.986886 O\n0.764449 0.425413 0.013114 O\n0.735551 0.425413 0.513114 O\n0.264449 0.574587 0.486886 O\n0.270696 0.633662 0.806517 O\n0.729304 0.366338 0.193483 O\n0.770696 0.366338 0.693483 O\n0.229304 0.633662 0.306517 O\n",
"nsites": 84,
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"elements": [
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"Ga",
"Si",
"O"
],
"chemical_system": "Ga-K-Na-O-Si",
"density": 3.2663300014301915,
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"volume": 1160.1168589928504,
"volume_molar": 8.317127408219068,
"formula_full": "K4 Na8 Ga12 Si12 O48",
"formula_reduced": "KNa2Ga3(SiO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -583.58762314,
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"updated_at": "2021-11-28T01:37:13.808000Z",
"spacegroup": 14
},
{
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