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{
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{
"id": "mp-1218654",
"created_at": "2022-09-04T14:40:43.900229Z",
"structure_string": "Sr1 Ca3 Al6 Si6 H2 O26\n1.0\n5.640688 0.000000 0.000000\n0.000000 8.951497 0.000000\n0.000000 4.380434 9.377640\nSr Ca Al Si H O\n1 3 6 6 2 26\ndirect\n0.000000 0.407150 0.420196 Sr\n0.500000 0.766894 0.840320 Ca\n0.000000 0.232307 0.160019 Ca\n0.500000 0.605899 0.586259 Ca\n0.000000 0.283124 0.781359 Al\n0.500000 0.716026 0.221259 Al\n0.749874 0.999609 0.000125 Al\n0.250126 0.999609 0.000125 Al\n0.749753 0.999827 0.499695 Al\n0.250247 0.999827 0.499695 Al\n0.500000 0.178066 0.689681 Si\n0.000000 0.822674 0.311364 Si\n0.500000 0.336261 0.953883 Si\n0.000000 0.664436 0.043596 Si\n0.000000 0.678589 0.722206 Si\n0.500000 0.320565 0.275587 Si\n0.000000 0.046472 0.679645 H\n0.500000 0.951874 0.321846 H\n0.000000 0.072245 0.576884 O\n0.500000 0.923160 0.425142 O\n0.761335 0.785504 0.648296 O\n0.263789 0.211045 0.349212 O\n0.736211 0.211045 0.349212 O\n0.238665 0.785504 0.648296 O\n0.000000 0.660104 0.886356 O\n0.500000 0.345183 0.109343 O\n0.748118 0.234652 0.953188 O\n0.247697 0.765113 0.046777 O\n0.752303 0.765113 0.046777 O\n0.251882 0.234652 0.953188 O\n0.500000 0.056859 0.602961 O\n0.000000 0.943091 0.397728 O\n0.500000 0.034278 0.859268 O\n0.000000 0.964501 0.141393 O\n0.735876 0.295593 0.657070 O\n0.237332 0.705074 0.345855 O\n0.762668 0.705074 0.345855 O\n0.264124 0.295593 0.657070 O\n0.000000 0.505500 0.710112 O\n0.500000 0.493410 0.289378 O\n0.000000 0.052877 0.870419 O\n0.500000 0.946409 0.130115 O\n0.500000 0.518181 0.829942 O\n0.000000 0.481031 0.163300 O\n",
"nsites": 44,
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"elements": [
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"Ca",
"Al",
"Si",
"H",
"O"
],
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"density_atomic": 0.0929247435038224,
"volume": 473.5014414991642,
"volume_molar": 6.480664388115619,
"formula_full": "Sr1 Ca3 Al6 Si6 H2 O26",
"formula_reduced": "SrCa3Al6Si6(HO13)2",
"formula_anonymous": "AB2C3D6E6F26",
"energy": -342.28599572,
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"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.834000Z",
"spacegroup": 6
},
{
"id": "mp-1234876",
"created_at": "2022-09-04T14:40:38.208889Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.905167 -0.706223 -1.854533\n-3.210242 7.067372 -0.104652\n0.066636 -0.029311 4.983462\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.525719 0.892880 0.673814 Ca\n0.175685 0.676736 0.119005 Al\n0.827222 0.324244 0.794325 Al\n0.154112 0.498953 0.670174 H\n0.864942 0.467903 0.297330 H\n0.062959 0.850633 0.735256 H\n0.823505 0.138628 0.188682 H\n0.796730 0.755101 0.124385 Pb\n0.186483 0.151476 0.248330 Pb\n0.095236 0.477676 0.827166 O\n0.912439 0.510072 0.128154 O\n0.087300 0.850826 0.937110 O\n0.855380 0.125663 0.010795 O\n0.246721 0.860455 0.426039 F\n0.766108 0.136836 0.497737 F\n0.274636 0.563676 0.395349 F\n0.778230 0.475807 0.554192 F\n0.418543 0.814439 0.068205 F\n0.575133 0.196515 0.803951 F\n",
"nsites": 19,
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"elements": [
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"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.2813008951081,
"density_atomic": 0.0709481691145052,
"volume": 267.8011319691052,
"volume_molar": 8.488084802133093,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -108.88744887,
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"updated_at": "2021-11-28T01:35:03.543000Z",
"spacegroup": 1
},
{
"id": "mp-1215091",
"created_at": "2022-09-04T14:40:53.411476Z",
"structure_string": "Ca4 Al4 Si12 Sn2 H12 O44\n1.0\n7.672671 0.000000 -1.921691\n0.000000 7.878579 0.000000\n-0.961688 0.000000 15.989410\nCa Al Si Sn H O\n4 4 12 2 12 44\ndirect\n0.506293 0.310631 0.204617 Ca\n0.493707 0.689369 0.795384 Ca\n0.493707 0.810631 0.295384 Ca\n0.506293 0.189369 0.704616 Ca\n0.159211 0.525184 0.253010 Al\n0.840789 0.474816 0.746990 Al\n0.840789 0.025184 0.246990 Al\n0.159211 0.974816 0.753010 Al\n0.749277 0.171964 0.053811 Si\n0.250723 0.828036 0.946189 Si\n0.250723 0.671964 0.446189 Si\n0.749277 0.328036 0.553811 Si\n0.199531 0.199030 0.002495 Si\n0.800469 0.800970 0.997505 Si\n0.800469 0.699030 0.497505 Si\n0.199531 0.300970 0.502495 Si\n0.148960 0.144094 0.323886 Si\n0.851040 0.855906 0.676114 Si\n0.851040 0.644094 0.176114 Si\n0.148960 0.355906 0.823886 Si\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.618422 0.459890 0.379950 H\n0.381578 0.540110 0.620050 H\n0.381578 0.959890 0.120050 H\n0.618422 0.040110 0.879950 H\n0.272872 0.618856 0.131950 H\n0.727128 0.381144 0.868050 H\n0.727128 0.118856 0.368050 H\n0.272872 0.881144 0.631950 H\n0.241497 0.030506 0.159816 H\n0.758503 0.969494 0.840184 H\n0.758503 0.530506 0.340184 H\n0.241497 0.469494 0.659816 H\n0.215272 0.306054 0.273880 O\n0.784728 0.693946 0.726120 O\n0.784728 0.806054 0.226120 O\n0.215272 0.193946 0.773880 O\n0.311025 0.591227 0.194384 O\n0.688975 0.408773 0.805616 O\n0.688975 0.091227 0.305616 O\n0.311025 0.908773 0.694384 O\n0.283733 0.011724 0.996804 O\n0.716267 0.988276 0.003196 O\n0.716267 0.511724 0.503196 O\n0.283733 0.488276 0.496804 O\n0.086039 0.234059 0.406831 O\n0.913961 0.765941 0.593169 O\n0.913961 0.734059 0.093169 O\n0.086039 0.265941 0.906831 O\n0.325257 0.021193 0.368973 O\n0.674743 0.978807 0.631027 O\n0.674743 0.521193 0.131027 O\n0.325257 0.478807 0.868973 O\n0.348045 0.334036 0.055601 O\n0.651955 0.665964 0.944399 O\n0.651955 0.834036 0.444399 O\n0.348045 0.165964 0.555601 O\n0.368076 0.998165 0.176494 O\n0.631924 0.001835 0.823506 O\n0.631924 0.498165 0.323506 O\n0.368076 0.501835 0.676494 O\n0.723320 0.145114 0.149718 O\n0.276680 0.854886 0.850282 O\n0.276680 0.645114 0.350282 O\n0.723320 0.354886 0.649718 O\n0.376554 0.707440 0.020810 O\n0.623446 0.292560 0.979190 O\n0.623446 0.207440 0.479190 O\n0.376554 0.792560 0.520810 O\n0.947643 0.267728 0.065546 O\n0.052357 0.732272 0.934454 O\n0.052357 0.767728 0.434454 O\n0.947643 0.232272 0.565546 O\n0.079719 0.133948 0.068382 O\n0.920281 0.866052 0.931618 O\n0.920281 0.633948 0.431618 O\n0.079719 0.366052 0.568382 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si-Sn",
"density": 2.718888918792693,
"density_atomic": 0.08193315112007504,
"volume": 951.9956078057962,
"volume_molar": 7.350066093728539,
"formula_full": "Ca4 Al4 Si12 Sn2 H12 O44",
"formula_reduced": "Ca2Al2Si6Sn(H3O11)2",
"formula_anonymous": "AB2C2D6E6F22",
"energy": -543.0542163499999,
"energy_per_atom": -6.962233542948717,
"energy_above_hull": null,
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"energy_uncorrected": -512.82621635,
"band_gap": 3.2938,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.632000Z",
"spacegroup": 14
},
{
"id": "mp-1223325",
"created_at": "2022-09-04T14:40:52.235246Z",
"structure_string": "Li2 Ni2 H24 C6 N12 O15\n1.0\n-0.006375 -4.974363 -0.012643\n-9.641844 -0.011482 0.366040\n-0.020520 -0.026683 -11.569008\nLi Ni H C N O\n2 2 24 6 12 15\ndirect\n0.236924 0.203498 0.809692 Li\n0.741322 0.796340 0.189049 Li\n0.721804 0.736197 0.670531 Ni\n0.218728 0.265921 0.329113 Ni\n0.800284 0.336741 0.696201 H\n0.297018 0.662727 0.304789 H\n0.934892 0.503023 0.559669 H\n0.446478 0.493491 0.437753 H\n0.872315 0.937604 0.958058 H\n0.370109 0.067276 0.041695 H\n0.182713 0.801296 0.553849 H\n0.680257 0.198104 0.442334 H\n0.084262 0.540218 0.685083 H\n0.576294 0.461721 0.307165 H\n0.884737 0.709749 0.890120 H\n0.395916 0.298059 0.115997 H\n0.966203 0.929886 0.403312 H\n0.463523 0.070464 0.595314 H\n0.036419 0.943004 0.613511 H\n0.530560 0.056984 0.385308 H\n0.782496 0.179474 0.908421 H\n0.291468 0.821839 0.090366 H\n0.913631 0.320864 0.950847 H\n0.409948 0.672636 0.064019 H\n0.129655 0.784819 0.817563 H\n0.630549 0.210656 0.186339 H\n0.383013 0.455018 0.945548 H\n0.599887 0.492740 0.042834 H\n0.508520 0.483048 0.753702 C\n0.006921 0.519231 0.245169 C\n0.615449 0.972665 0.820698 C\n0.111111 0.031285 0.178524 C\n0.636951 0.805742 0.437035 C\n0.134583 0.196438 0.563842 C\n0.870207 0.874821 0.465275 N\n0.369857 0.128446 0.535049 N\n0.735039 0.438102 0.696646 N\n0.221500 0.564267 0.311340 N\n0.832673 0.913122 0.872685 N\n0.326225 0.092507 0.126377 N\n0.999788 0.849727 0.570835 N\n0.496332 0.150871 0.427883 N\n0.925158 0.782454 0.830023 N\n0.427582 0.219102 0.172364 N\n0.901238 0.536201 0.643798 N\n0.399596 0.463824 0.354332 N\n0.519895 0.083447 0.870174 O\n0.013087 0.923272 0.126283 O\n0.957353 0.225355 0.929407 O\n0.461087 0.771144 0.071292 O\n0.525932 0.919100 0.725261 O\n0.024974 0.081176 0.276474 O\n0.371245 0.393903 0.808313 O\n0.874794 0.607711 0.189998 O\n0.441705 0.611862 0.750495 O\n0.943374 0.389348 0.247553 O\n0.537638 0.825689 0.337787 O\n0.035685 0.176308 0.664188 O\n0.528828 0.728507 0.513589 O\n0.024643 0.273681 0.488711 O\n0.407186 0.480897 0.029618 O\n",
"nsites": 61,
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"elements": [
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"H",
"C",
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],
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"density": 1.9019971330509513,
"density_atomic": 0.10992846172391951,
"volume": 554.9063367519761,
"volume_molar": 5.478236177928461,
"formula_full": "Li2 Ni2 H24 C6 N12 O15",
"formula_reduced": "Li2Ni2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -379.78036505,
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"updated_at": "2021-11-28T01:35:11.381000Z",
"spacegroup": 1
},
{
"id": "mp-764273",
"created_at": "2022-09-04T14:40:41.041506Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.261105 0.000002 5.287168\n0.000050 6.882631 0.000000\n-8.847846 -0.000064 -0.225307\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.285672 0.996424 0.747103 Na\n0.285680 0.503582 0.747101 Na\n0.714327 0.496385 0.252846 Na\n0.714337 0.003608 0.252850 Na\n0.878323 0.250006 0.876493 Li\n0.121662 0.749996 0.123485 Li\n0.203303 0.249996 0.358167 Mn\n0.796884 0.750000 0.641936 Mn\n0.717383 0.249998 0.590975 P\n0.282675 0.749997 0.409039 P\n0.761902 0.750004 0.943168 C\n0.237996 0.249998 0.056822 C\n0.267787 0.250011 0.913084 O\n0.732168 0.749994 0.086908 O\n0.992725 0.750001 0.898559 O\n0.007131 0.249998 0.101402 O\n0.570346 0.750011 0.842858 O\n0.429521 0.249995 0.157154 O\n0.172394 0.749998 0.566693 O\n0.827584 0.250001 0.433307 O\n0.421909 0.249995 0.568016 O\n0.578134 0.749997 0.432056 O\n0.807137 0.070282 0.688474 O\n0.807125 0.429725 0.688473 O\n0.192943 0.570258 0.311522 O\n0.192946 0.929732 0.311524 O\n",
"nsites": 26,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.08085459239840201,
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"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
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"energy": -187.7740627,
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"updated_at": "2021-11-28T01:35:02.731000Z",
"spacegroup": 11
},
{
"id": "mp-42583",
"created_at": "2022-09-04T14:40:53.434398Z",
"structure_string": "Na8 Be1 Al4 Si7 Cl2 O24\n1.0\n8.986114 0.000000 0.000000\n0.000000 8.986114 0.000000\n0.000000 0.000000 9.036060\nNa Be Al Si Cl O\n8 1 4 7 2 24\ndirect\n0.186541 0.321460 0.066279 Na\n0.678540 0.186541 0.933721 Na\n0.321460 0.813459 0.933721 Na\n0.813459 0.678540 0.066279 Na\n0.702385 0.820324 0.560940 Na\n0.179676 0.702385 0.439060 Na\n0.820324 0.297615 0.439060 Na\n0.297615 0.179676 0.560940 Na\n0.000000 0.000000 0.500000 Be\n0.752094 0.499874 0.750336 Al\n0.500126 0.752094 0.249664 Al\n0.499874 0.247906 0.249664 Al\n0.247906 0.500126 0.750336 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.759035 0.996011 0.254814 Si\n0.240965 0.003989 0.254814 Si\n0.500000 0.500000 0.500000 Si\n0.996011 0.240965 0.745186 Si\n0.003989 0.759035 0.745186 Si\n0.500000 0.000000 0.753841 Cl\n0.000000 0.500000 0.246159 Cl\n0.355000 0.450285 0.903695 O\n0.043824 0.143712 0.898354 O\n0.854912 0.341401 0.800821 O\n0.145088 0.658599 0.800821 O\n0.645000 0.549715 0.903695 O\n0.956176 0.856288 0.898354 O\n0.549715 0.355000 0.096305 O\n0.143712 0.956176 0.101646 O\n0.856288 0.043824 0.101646 O\n0.450285 0.645000 0.096305 O\n0.658599 0.854912 0.199179 O\n0.857852 0.952923 0.395685 O\n0.549053 0.646175 0.403857 O\n0.341132 0.856902 0.290124 O\n0.658868 0.143098 0.290124 O\n0.341401 0.145088 0.199179 O\n0.142148 0.047077 0.395685 O\n0.450947 0.353825 0.403857 O\n0.047077 0.857852 0.604315 O\n0.646175 0.450947 0.596143 O\n0.952923 0.142148 0.604315 O\n0.353825 0.549053 0.596143 O\n0.143098 0.341132 0.709876 O\n0.856902 0.658868 0.709876 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.1673107001216554,
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"formula_full": "Na8 Be1 Al4 Si7 Cl2 O24",
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"energy": -327.38750299000003,
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"updated_at": "2021-11-28T01:34:59.900000Z",
"spacegroup": 81
},
{
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"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.761775 0.000000 0.000000\n0.000000 8.981974 0.000000\n0.000000 0.007605 10.387449\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.250456 0.082528 0.628837 Na\n0.254134 0.083845 0.130141 Na\n0.001113 0.256117 0.374474 Na\n0.000790 0.258657 0.873560 Na\n0.499878 0.258201 0.873087 Na\n0.501113 0.743883 0.625526 Na\n0.500790 0.741343 0.126440 Na\n0.999878 0.741799 0.126913 Na\n0.750456 0.917472 0.371163 Na\n0.754134 0.916155 0.869859 Na\n0.482200 0.274250 0.365392 Li\n0.982200 0.725750 0.634608 Li\n0.747547 0.360183 0.635662 Mn\n0.747404 0.362525 0.142841 Mn\n0.247547 0.639817 0.364338 Mn\n0.247404 0.637475 0.857159 Mn\n0.248405 0.413115 0.598004 P\n0.249476 0.412585 0.104190 P\n0.748405 0.586885 0.401996 P\n0.749476 0.587415 0.895810 P\n0.757335 0.054920 0.617368 C\n0.749304 0.060578 0.118060 C\n0.257335 0.945080 0.382632 C\n0.249304 0.939422 0.881940 C\n0.274495 0.088972 0.392354 O\n0.249738 0.083079 0.892991 O\n0.749931 0.118253 0.730421 O\n0.750670 0.122782 0.231225 O\n0.746469 0.138462 0.515006 O\n0.747341 0.144877 0.015550 O\n0.064723 0.317853 0.635152 O\n0.432312 0.328952 0.650090 O\n0.063661 0.321066 0.143747 O\n0.431662 0.319589 0.149570 O\n0.264928 0.422786 0.447675 O\n0.731818 0.425580 0.347472 O\n0.253179 0.429298 0.954282 O\n0.751028 0.430041 0.835424 O\n0.231818 0.574420 0.652528 O\n0.764928 0.577214 0.552325 O\n0.251028 0.569959 0.164576 O\n0.753179 0.570702 0.045718 O\n0.564723 0.682147 0.364848 O\n0.932312 0.671048 0.349910 O\n0.563661 0.678934 0.856253 O\n0.931662 0.680411 0.850430 O\n0.246469 0.861538 0.484994 O\n0.247341 0.855123 0.984450 O\n0.249931 0.881747 0.269579 O\n0.250670 0.877218 0.768775 O\n0.774495 0.911028 0.607646 O\n0.749738 0.916921 0.107009 O\n",
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.851791227129121,
"density_atomic": 0.08242556450170961,
"volume": 630.8722338070424,
"volume_molar": 7.306156526080077,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.98911022,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.08111022,
"band_gap": 3.0513000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0045203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.119000Z",
"spacegroup": 4
},
{
"id": "mp-720804",
"created_at": "2022-09-04T14:40:43.085359Z",
"structure_string": "K6 Na6 Te2 P12 H12 O48\n1.0\n11.466415 -5.500504 0.000000\n11.466415 5.500504 0.000000\n8.827793 0.000000 9.154469\nK Na Te P H O\n6 6 2 12 12 48\ndirect\n0.250000 0.875890 0.624110 K\n0.624110 0.250000 0.875890 K\n0.875890 0.624110 0.250000 K\n0.124110 0.375890 0.750000 K\n0.750000 0.124110 0.375890 K\n0.375890 0.750000 0.124110 K\n0.053332 0.250000 0.446668 Na\n0.446668 0.053332 0.250000 Na\n0.250000 0.446668 0.053332 Na\n0.946668 0.750000 0.553332 Na\n0.553332 0.946668 0.750000 Na\n0.750000 0.553332 0.946668 Na\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.339515 0.187629 0.493209 P\n0.493209 0.339515 0.187629 P\n0.187629 0.493209 0.339515 P\n0.993209 0.687629 0.839515 P\n0.839515 0.993209 0.687629 P\n0.687629 0.839515 0.993209 P\n0.660485 0.812371 0.506791 P\n0.506791 0.660485 0.812371 P\n0.812371 0.506791 0.660485 P\n0.006791 0.312371 0.160485 P\n0.160485 0.006791 0.312371 P\n0.312371 0.160485 0.006791 P\n0.302761 0.709328 0.405142 H\n0.405142 0.302761 0.709328 H\n0.709328 0.405142 0.302761 H\n0.905142 0.209328 0.802761 H\n0.802761 0.905142 0.209328 H\n0.209328 0.802761 0.905142 H\n0.697239 0.290672 0.594858 H\n0.594858 0.697239 0.290672 H\n0.290672 0.594858 0.697239 H\n0.094858 0.790672 0.197239 H\n0.197239 0.094858 0.790672 H\n0.790672 0.197239 0.094858 H\n0.372008 0.394588 0.630288 O\n0.630288 0.372008 0.394588 O\n0.394588 0.630288 0.372008 O\n0.130288 0.894588 0.872008 O\n0.872008 0.130288 0.894588 O\n0.894588 0.872008 0.130288 O\n0.627992 0.605412 0.369712 O\n0.369712 0.627992 0.605412 O\n0.605412 0.369712 0.627992 O\n0.869712 0.105412 0.127992 O\n0.127992 0.869712 0.105412 O\n0.105412 0.127992 0.869712 O\n0.363304 0.108217 0.630844 O\n0.630844 0.363304 0.108217 O\n0.108217 0.630844 0.363304 O\n0.130844 0.608217 0.863304 O\n0.863304 0.130844 0.608217 O\n0.608217 0.863304 0.130844 O\n0.636696 0.891783 0.369156 O\n0.369156 0.636696 0.891783 O\n0.891783 0.369156 0.636696 O\n0.869156 0.391783 0.136696 O\n0.136696 0.869156 0.391783 O\n0.391783 0.136696 0.869156 O\n0.292304 0.127176 0.465403 O\n0.465403 0.292304 0.127176 O\n0.127176 0.465403 0.292304 O\n0.965403 0.627176 0.792304 O\n0.792304 0.965403 0.627176 O\n0.627176 0.792304 0.965403 O\n0.707696 0.872824 0.534597 O\n0.534597 0.707696 0.872824 O\n0.872824 0.534597 0.707696 O\n0.034597 0.372824 0.207696 O\n0.207696 0.034597 0.372824 O\n0.372824 0.207696 0.034597 O\n0.220624 0.354580 0.485106 O\n0.485106 0.220624 0.354580 O\n0.354580 0.485106 0.220624 O\n0.985106 0.854580 0.720624 O\n0.720624 0.985106 0.854580 O\n0.854580 0.720624 0.985106 O\n0.779376 0.645420 0.514894 O\n0.514894 0.779376 0.645420 O\n0.645420 0.514894 0.779376 O\n0.014894 0.145420 0.279376 O\n0.279376 0.014894 0.145420 O\n0.145420 0.279376 0.014894 O\n",
"nsites": 86,
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"elements": [
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"Te",
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"H",
"O"
],
"chemical_system": "H-K-Na-O-P-Te",
"density": 2.558874129345884,
"density_atomic": 0.07447408161903431,
"volume": 1154.764155937169,
"volume_molar": 8.086223594949095,
"formula_full": "K6 Na6 Te2 P12 H12 O48",
"formula_reduced": "K3Na3TeP6(HO4)6",
"formula_anonymous": "AB3C3D6E6F24",
"energy": -556.69108024,
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"total_magnetization": 2.32e-05,
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"updated_at": "2021-11-28T01:35:04.957000Z",
"spacegroup": 167
}
]
}