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{
"id": "mp-1198840",
"created_at": "2022-09-04T14:42:08.854433Z",
"structure_string": "Sr8 Ni8 Ru40 O88\n1.0\n-5.938209 -10.316270 0.000000\n-5.944109 10.319674 0.000000\n0.000000 0.000000 -13.367113\nSr Ni Ru O\n8 8 40 88\ndirect\n0.332830 0.667108 0.750000 Sr\n0.667170 0.332892 0.250000 Sr\n0.818408 0.679531 0.750000 Sr\n0.323416 0.141658 0.750000 Sr\n0.858599 0.179159 0.750000 Sr\n0.181592 0.320468 0.250000 Sr\n0.676584 0.858342 0.250000 Sr\n0.141401 0.820841 0.250000 Sr\n0.668114 0.335706 0.750000 Ni\n0.331886 0.664294 0.250000 Ni\n0.147013 0.819277 0.750000 Ni\n0.180486 0.327450 0.750000 Ni\n0.672504 0.853077 0.750000 Ni\n0.852987 0.180723 0.250000 Ni\n0.819514 0.672550 0.250000 Ni\n0.327496 0.146923 0.250000 Ni\n0.000402 0.000033 0.647737 Ru\n0.999598 0.999967 0.147737 Ru\n0.999598 0.999967 0.352263 Ru\n0.000402 0.000033 0.852263 Ru\n0.968880 0.728973 0.505381 Ru\n0.271188 0.240217 0.504886 Ru\n0.760347 0.031316 0.504708 Ru\n0.031120 0.271027 0.005381 Ru\n0.728812 0.759783 0.004886 Ru\n0.239653 0.968684 0.004708 Ru\n0.031120 0.271027 0.494619 Ru\n0.728812 0.759783 0.495114 Ru\n0.239653 0.968684 0.495292 Ru\n0.968880 0.728973 0.994619 Ru\n0.271188 0.240217 0.995114 Ru\n0.760347 0.031316 0.995292 Ru\n0.506111 0.511412 0.656018 Ru\n0.489536 0.995936 0.656403 Ru\n0.004049 0.492376 0.656339 Ru\n0.493889 0.488588 0.156018 Ru\n0.510464 0.004064 0.156403 Ru\n0.995951 0.507624 0.156339 Ru\n0.493889 0.488588 0.343982 Ru\n0.510464 0.004064 0.343597 Ru\n0.995951 0.507624 0.343661 Ru\n0.506111 0.511412 0.843982 Ru\n0.489536 0.995936 0.843597 Ru\n0.004049 0.492376 0.843661 Ru\n0.753957 0.509665 0.503039 Ru\n0.490329 0.244119 0.502913 Ru\n0.756012 0.246221 0.502682 Ru\n0.246043 0.490335 0.003039 Ru\n0.509671 0.755881 0.002913 Ru\n0.243988 0.753779 0.002682 Ru\n0.246043 0.490335 0.496961 Ru\n0.509671 0.755881 0.497087 Ru\n0.243988 0.753779 0.497318 Ru\n0.753957 0.509665 0.996961 Ru\n0.490329 0.244119 0.997087 Ru\n0.756012 0.246221 0.997318 Ru\n0.891096 0.826037 0.578411 O\n0.174075 0.065208 0.578107 O\n0.935182 0.109018 0.578502 O\n0.108904 0.173963 0.078411 O\n0.825925 0.934792 0.078107 O\n0.064818 0.890982 0.078502 O\n0.108904 0.173963 0.421588 O\n0.825925 0.934792 0.421893 O\n0.064818 0.890982 0.421498 O\n0.891096 0.826037 0.921589 O\n0.174075 0.065208 0.921893 O\n0.935182 0.109018 0.921498 O\n0.414786 0.829610 0.574246 O\n0.170155 0.584830 0.574247 O\n0.415032 0.585150 0.573717 O\n0.585214 0.170390 0.074246 O\n0.829845 0.415170 0.074247 O\n0.584968 0.414850 0.073717 O\n0.585214 0.170390 0.425754 O\n0.829845 0.415170 0.425753 O\n0.584968 0.414850 0.426283 O\n0.414786 0.829610 0.925754 O\n0.170155 0.584830 0.925753 O\n0.415032 0.585150 0.926283 O\n0.419899 0.323801 0.602685 O\n0.675953 0.096057 0.601940 O\n0.903229 0.579261 0.603168 O\n0.580101 0.676199 0.102685 O\n0.324047 0.903943 0.101940 O\n0.096771 0.420739 0.103168 O\n0.580101 0.676199 0.397315 O\n0.324047 0.903943 0.398060 O\n0.096771 0.420739 0.396832 O\n0.419899 0.323801 0.897315 O\n0.675953 0.096057 0.898060 O\n0.903229 0.579261 0.896832 O\n0.931316 0.338191 0.569467 O\n0.661895 0.592742 0.570503 O\n0.407229 0.069110 0.570496 O\n0.068684 0.661809 0.069467 O\n0.338105 0.407258 0.070503 O\n0.592771 0.930890 0.070496 O\n0.068684 0.661809 0.430533 O\n0.338105 0.407258 0.429497 O\n0.592771 0.930890 0.429504 O\n0.931316 0.338191 0.930533 O\n0.661895 0.592742 0.929497 O\n0.407229 0.069110 0.929504 O\n0.045602 0.901475 0.750000 O\n0.098829 0.144115 0.750000 O\n0.856207 0.953356 0.750000 O\n0.954398 0.098525 0.250000 O\n0.901171 0.855885 0.250000 O\n0.143793 0.046644 0.250000 O\n0.608472 0.460128 0.750000 O\n0.539857 0.150639 0.750000 O\n0.850560 0.383275 0.750000 O\n0.391528 0.539872 0.250000 O\n0.460143 0.849361 0.250000 O\n0.149440 0.616725 0.250000 O\n0.540358 0.896678 0.750000 O\n0.103668 0.643037 0.750000 O\n0.356000 0.461412 0.750000 O\n0.459642 0.103322 0.250000 O\n0.896332 0.356963 0.250000 O\n0.644000 0.538588 0.250000 O\n0.333728 0.916172 0.750000 O\n0.084511 0.417596 0.750000 O\n0.583132 0.666779 0.750000 O\n0.666272 0.083828 0.250000 O\n0.915489 0.582404 0.250000 O\n0.416868 0.333221 0.250000 O\n0.666917 0.333416 0.920124 O\n0.333083 0.666584 0.420124 O\n0.333083 0.666584 0.079876 O\n0.666917 0.333416 0.579876 O\n0.140532 0.811216 0.913726 O\n0.188655 0.329220 0.914353 O\n0.671053 0.859587 0.914168 O\n0.859468 0.188784 0.413726 O\n0.811345 0.670780 0.414353 O\n0.328947 0.140413 0.414168 O\n0.859468 0.188784 0.086274 O\n0.811345 0.670780 0.085647 O\n0.328947 0.140413 0.085832 O\n0.140532 0.811216 0.586274 O\n0.188655 0.329220 0.585647 O\n0.671053 0.859587 0.585832 O\n",
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"nelements": 4,
"elements": [
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"Ni",
"Ru",
"O"
],
"chemical_system": "Ni-O-Ru-Sr",
"density": 6.708976523971775,
"density_atomic": 0.0878677270510438,
"volume": 1638.82695994114,
"volume_molar": 6.853643495866963,
"formula_full": "Sr8 Ni8 Ru40 O88",
"formula_reduced": "SrNiRu5O11",
"formula_anonymous": "ABC5D11",
"energy": -1087.88997047,
"energy_per_atom": -7.5547914615972225,
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"energy_uncorrected": -1007.10597047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7426385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.957000Z",
"spacegroup": 176
},
{
"id": "mp-746702",
"created_at": "2022-09-04T14:46:28.334379Z",
"structure_string": "Cs4 Fe4 H96 S8 O80\n1.0\n12.451834 0.000000 0.000000\n0.000000 12.451834 0.000000\n0.000000 0.000000 12.451834\nCs Fe H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.221907 0.509371 0.230186 H\n0.778093 0.009371 0.269814 H\n0.278093 0.490629 0.730186 H\n0.721907 0.990629 0.769814 H\n0.230186 0.221907 0.509371 H\n0.269814 0.778093 0.009371 H\n0.730186 0.278093 0.490629 H\n0.769814 0.721907 0.990629 H\n0.509371 0.230186 0.221907 H\n0.009371 0.269814 0.778093 H\n0.490629 0.730186 0.278093 H\n0.990629 0.769814 0.721907 H\n0.778093 0.490629 0.769814 H\n0.221907 0.990629 0.730186 H\n0.721907 0.509371 0.269814 H\n0.278093 0.009371 0.230186 H\n0.769814 0.778093 0.490629 H\n0.730186 0.221907 0.990629 H\n0.269814 0.721907 0.509371 H\n0.230186 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"elements": [
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"Fe",
"H",
"S",
"O"
],
"chemical_system": "Cs-Fe-H-O-S",
"density": 2.054122689487505,
"density_atomic": 0.09944919264965602,
"volume": 1930.6340743899855,
"volume_molar": 6.055494870848335,
"formula_full": "Cs4 Fe4 H96 S8 O80",
"formula_reduced": "CsFeH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1071.00496854,
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"updated_at": "2021-11-28T01:37:38.810000Z",
"spacegroup": 205
},
{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
"energy_per_atom": -7.745077230555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.9551212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.6066658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
"structure_string": "Ta48 Cl120\n1.0\n-10.380464 10.380464 10.380464\n10.380464 -10.380464 10.380464\n10.380464 10.380464 -10.380464\nTa Cl\n48 120\ndirect\n0.042046 0.132514 0.024922 Ta\n0.132514 0.607592 0.090468 Ta\n0.017124 0.042046 0.409532 Ta\n0.409532 0.017124 0.042046 Ta\n0.024922 0.482876 0.892408 Ta\n0.892408 0.024922 0.482876 Ta\n0.607592 0.090468 0.132515 Ta\n0.017124 0.475078 0.607592 Ta\n0.409532 0.892408 0.367485 Ta\n0.482876 0.090468 0.457954 Ta\n0.475078 0.607592 0.017124 Ta\n0.367485 0.409532 0.892408 Ta\n0.090468 0.457954 0.482876 Ta\n0.024922 0.042046 0.132514 Ta\n0.132514 0.024922 0.042046 Ta\n0.607592 0.017124 0.475078 Ta\n0.367486 0.457954 0.475078 Ta\n0.892408 0.367485 0.409532 Ta\n0.475078 0.367486 0.457954 Ta\n0.457954 0.482876 0.090468 Ta\n0.457954 0.475078 0.367486 Ta\n0.482876 0.892408 0.024922 Ta\n0.090468 0.132514 0.607592 Ta\n0.042046 0.409532 0.017124 Ta\n0.957954 0.867485 0.975078 Ta\n0.867486 0.392408 0.909532 Ta\n0.982876 0.957954 0.590468 Ta\n0.590468 0.982876 0.957954 Ta\n0.975078 0.517124 0.107592 Ta\n0.107592 0.975078 0.517124 Ta\n0.392408 0.909532 0.867486 Ta\n0.982876 0.524922 0.392408 Ta\n0.590468 0.107592 0.632514 Ta\n0.517124 0.909532 0.542046 Ta\n0.524922 0.392408 0.982876 Ta\n0.632514 0.590468 0.107592 Ta\n0.909532 0.542046 0.517124 Ta\n0.975078 0.957954 0.867485 Ta\n0.867485 0.975078 0.957954 Ta\n0.392408 0.982876 0.524922 Ta\n0.632514 0.542046 0.524922 Ta\n0.107592 0.632514 0.590468 Ta\n0.524922 0.632514 0.542046 Ta\n0.542046 0.517124 0.909532 Ta\n0.542046 0.524922 0.632514 Ta\n0.517124 0.107592 0.975078 Ta\n0.909532 0.867486 0.392408 Ta\n0.957954 0.590468 0.982876 Ta\n0.078669 0.204720 0.184387 Cl\n0.204720 0.520334 0.126051 Cl\n0.894283 0.078669 0.373949 Cl\n0.373949 0.894283 0.078669 Cl\n0.184387 0.605717 0.979666 Cl\n0.979666 0.184387 0.605717 Cl\n0.520334 0.126051 0.204720 Cl\n0.894283 0.315613 0.520334 Cl\n0.373949 0.979666 0.295280 Cl\n0.605717 0.126051 0.421331 Cl\n0.315613 0.520334 0.894283 Cl\n0.295280 0.373949 0.979666 Cl\n0.126051 0.421331 0.605717 Cl\n0.184387 0.078669 0.204720 Cl\n0.204720 0.184387 0.078669 Cl\n0.520334 0.894283 0.315613 Cl\n0.295280 0.421331 0.315613 Cl\n0.979666 0.295280 0.373949 Cl\n0.315613 0.295280 0.421331 Cl\n0.421331 0.605717 0.126051 Cl\n0.421331 0.315613 0.295280 Cl\n0.605717 0.979666 0.184387 Cl\n0.126051 0.204720 0.520334 Cl\n0.078669 0.373949 0.894283 Cl\n0.921331 0.795280 0.815613 Cl\n0.795280 0.479666 0.873949 Cl\n0.105717 0.921331 0.626051 Cl\n0.626051 0.105717 0.921331 Cl\n0.815613 0.394283 0.020334 Cl\n0.020334 0.815613 0.394283 Cl\n0.479666 0.873949 0.795280 Cl\n0.105717 0.684387 0.479666 Cl\n0.626051 0.020334 0.704720 Cl\n0.394283 0.873949 0.578669 Cl\n0.684387 0.479666 0.105717 Cl\n0.704720 0.626051 0.020334 Cl\n0.873949 0.578669 0.394283 Cl\n0.815613 0.921331 0.795280 Cl\n0.795280 0.815613 0.921331 Cl\n0.479666 0.105717 0.684387 Cl\n0.704720 0.578669 0.684387 Cl\n0.020334 0.704720 0.626051 Cl\n0.684387 0.704720 0.578669 Cl\n0.578669 0.394283 0.873949 Cl\n0.578669 0.684387 0.704720 Cl\n0.394283 0.020334 0.815613 Cl\n0.873949 0.795280 0.479666 Cl\n0.921331 0.626051 0.105717 Cl\n0.895453 0.127027 0.985362 Cl\n0.127027 0.641666 0.231574 Cl\n0.910092 0.895453 0.268426 Cl\n0.268426 0.910092 0.895453 Cl\n0.985362 0.589908 0.858334 Cl\n0.858334 0.985362 0.589908 Cl\n0.641666 0.231574 0.127027 Cl\n0.910092 0.514638 0.641666 Cl\n0.268426 0.858334 0.372973 Cl\n0.589908 0.231574 0.604547 Cl\n0.514638 0.641666 0.910092 Cl\n0.372973 0.268426 0.858334 Cl\n0.231574 0.604547 0.589908 Cl\n0.985362 0.895453 0.127027 Cl\n0.127027 0.985362 0.895453 Cl\n0.641666 0.910092 0.514638 Cl\n0.372973 0.604547 0.514638 Cl\n0.858334 0.372973 0.268426 Cl\n0.514638 0.372973 0.604547 Cl\n0.604547 0.589908 0.231574 Cl\n0.604547 0.514638 0.372973 Cl\n0.589908 0.858334 0.985362 Cl\n0.231574 0.127027 0.641666 Cl\n0.895453 0.268426 0.910092 Cl\n0.104547 0.872973 0.014638 Cl\n0.872973 0.358334 0.768426 Cl\n0.089908 0.104547 0.731574 Cl\n0.731574 0.089908 0.104547 Cl\n0.014638 0.410092 0.141666 Cl\n0.141666 0.014638 0.410092 Cl\n0.358334 0.768426 0.872973 Cl\n0.089908 0.485362 0.358334 Cl\n0.731574 0.141666 0.627027 Cl\n0.410092 0.768426 0.395453 Cl\n0.485362 0.358334 0.089908 Cl\n0.627027 0.731574 0.141666 Cl\n0.768426 0.395453 0.410092 Cl\n0.014638 0.104547 0.872973 Cl\n0.872973 0.014638 0.104547 Cl\n0.358334 0.089908 0.485362 Cl\n0.627027 0.395453 0.485362 Cl\n0.141666 0.627027 0.731574 Cl\n0.485362 0.627027 0.395453 Cl\n0.395453 0.410092 0.768426 Cl\n0.395453 0.485362 0.627027 Cl\n0.410092 0.141666 0.014638 Cl\n0.768426 0.872973 0.358334 Cl\n0.104547 0.731574 0.089908 Cl\n0.250000 0.800900 0.699100 Cl\n0.800900 0.601800 0.550900 Cl\n0.550900 0.250000 0.949100 Cl\n0.949100 0.550900 0.250000 Cl\n0.699100 0.949100 0.898200 Cl\n0.898200 0.699100 0.949100 Cl\n0.601800 0.550900 0.800900 Cl\n0.550900 0.800900 0.601800 Cl\n0.949100 0.898200 0.699100 Cl\n0.699100 0.250000 0.800900 Cl\n0.800900 0.699100 0.250000 Cl\n0.250000 0.949100 0.550900 Cl\n0.750000 0.199100 0.300900 Cl\n0.199100 0.398200 0.449100 Cl\n0.449100 0.750000 0.050900 Cl\n0.050900 0.449100 0.750000 Cl\n0.300900 0.050900 0.101800 Cl\n0.101800 0.300900 0.050900 Cl\n0.398200 0.449100 0.199100 Cl\n0.449100 0.199100 0.398200 Cl\n0.050900 0.101800 0.300900 Cl\n0.300900 0.750000 0.199100 Cl\n0.199100 0.300900 0.750000 Cl\n0.750000 0.050900 0.449100 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Cl"
],
"chemical_system": "Cl-Ta",
"density": 4.802510519130299,
"density_atomic": 0.03754905318091873,
"volume": 4474.14743563687,
"volume_molar": 16.03806287999897,
"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
"formula_anonymous": "A2B5",
"energy": -1080.5698149,
"energy_per_atom": -6.431963183928572,
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"formation_energy": null,
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"energy_uncorrected": -1006.8898149,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0224991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
},
{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
"structure_string": "Sr4 Ca28 Mn32 O80\n1.0\n11.056363 -0.028542 -0.142190\n-0.036432 15.359036 -0.006431\n-0.139422 0.000189 11.181829\nSr Ca Mn O\n4 28 32 80\ndirect\n0.006450 0.116394 0.504414 Sr\n0.514119 0.376366 0.988847 Sr\n0.240483 0.387048 0.264173 Sr\n0.229944 0.120788 0.249902 Sr\n0.002420 0.109452 0.007090 Ca\n0.003359 0.611481 0.507876 Ca\n0.000819 0.612137 0.009947 Ca\n0.541232 0.129287 0.479962 Ca\n0.545046 0.128642 0.979960 Ca\n0.543122 0.629723 0.481778 Ca\n0.544128 0.628605 0.982623 Ca\n0.516814 0.373484 0.490306 Ca\n0.516631 0.872526 0.988629 Ca\n0.518130 0.873819 0.489472 Ca\n0.961377 0.383980 0.005479 Ca\n0.957874 0.383523 0.503897 Ca\n0.958095 0.882065 0.005875 Ca\n0.959271 0.883394 0.504650 Ca\n0.232365 0.395129 0.766228 Ca\n0.231914 0.892231 0.273721 Ca\n0.231855 0.891104 0.770614 Ca\n0.760531 0.377725 0.258492 Ca\n0.756854 0.373548 0.756617 Ca\n0.755935 0.874037 0.258277 Ca\n0.752431 0.874663 0.754509 Ca\n0.228525 0.117310 0.751236 Ca\n0.227777 0.620256 0.244478 Ca\n0.224891 0.621084 0.746370 Ca\n0.776796 0.122547 0.250620 Ca\n0.783385 0.122385 0.753948 Ca\n0.781508 0.622782 0.253434 Ca\n0.780908 0.622304 0.754129 Ca\n0.991716 0.995200 0.253306 Mn\n0.994623 0.994096 0.756652 Mn\n0.996405 0.497696 0.255694 Mn\n0.993440 0.496549 0.754198 Mn\n0.505898 0.987926 0.230182 Mn\n0.506944 0.990109 0.736478 Mn\n0.508732 0.496748 0.236338 Mn\n0.502265 0.492665 0.732380 Mn\n0.242780 0.997744 0.017953 Mn\n0.248616 0.997261 0.526197 Mn\n0.241944 0.504103 0.017516 Mn\n0.243130 0.502467 0.520878 Mn\n0.744840 0.000966 0.996036 Mn\n0.743878 0.002503 0.497373 Mn\n0.748750 0.503350 0.998238 Mn\n0.743795 0.502833 0.499130 Mn\n0.268310 0.244990 0.955526 Mn\n0.271504 0.247080 0.476767 Mn\n0.270298 0.744031 0.960017 Mn\n0.272764 0.742999 0.460696 Mn\n0.759210 0.246907 0.002516 Mn\n0.753071 0.247884 0.503950 Mn\n0.757071 0.747268 0.002689 Mn\n0.756583 0.746838 0.503319 Mn\n0.989750 0.252991 0.262584 Mn\n0.996683 0.252930 0.762739 Mn\n0.995036 0.752466 0.262187 Mn\n0.993523 0.752588 0.760264 Mn\n0.516491 0.251599 0.251947 Mn\n0.513472 0.247332 0.748618 Mn\n0.513668 0.746534 0.250254 Mn\n0.513504 0.746107 0.750715 Mn\n0.591951 0.250613 0.097409 O\n0.589585 0.254831 0.594075 O\n0.588576 0.755342 0.093200 O\n0.587928 0.755094 0.593534 O\n0.400275 0.201076 0.358068 O\n0.402122 0.187086 0.852213 O\n0.399810 0.682300 0.350531 O\n0.399324 0.684107 0.852898 O\n0.893806 0.239521 0.411084 O\n0.908198 0.233210 0.918330 O\n0.905563 0.733582 0.418425 O\n0.906123 0.733947 0.917860 O\n0.143376 0.248789 0.342930 O\n0.165747 0.254547 0.800719 O\n0.162130 0.752634 0.310494 O\n0.159833 0.752814 0.809979 O\n0.656004 0.226362 0.357015 O\n0.659181 0.228961 0.854772 O\n0.659803 0.727171 0.356129 O\n0.659564 0.725455 0.856360 O\n0.856966 0.273568 0.149078 O\n0.859828 0.271268 0.648314 O\n0.856802 0.772999 0.149704 O\n0.855679 0.773129 0.649913 O\n0.357157 0.514252 0.155550 O\n0.345368 0.511325 0.666578 O\n0.349949 0.002490 0.160679 O\n0.347599 0.002224 0.675795 O\n0.858072 0.483943 0.145003 O\n0.847024 0.481413 0.640509 O\n0.845748 0.979994 0.136204 O\n0.856313 0.982522 0.645717 O\n0.154212 0.005958 0.380108 O\n0.146759 0.007292 0.870744 O\n0.150748 0.512100 0.369589 O\n0.150941 0.511935 0.870096 O\n0.623809 0.026616 0.342475 O\n0.633621 0.026457 0.845142 O\n0.633071 0.527714 0.349336 O\n0.625269 0.521435 0.848449 O\n0.880010 0.013897 0.387446 O\n0.886063 0.015555 0.893599 O\n0.886414 0.516226 0.393882 O\n0.886325 0.518135 0.891385 O\n0.098795 0.475899 0.122128 O\n0.095858 0.471539 0.621799 O\n0.098380 0.971730 0.123695 O\n0.099981 0.968884 0.626484 O\n0.604998 0.499314 0.093863 O\n0.591117 0.496593 0.585019 O\n0.592646 0.994994 0.082398 O\n0.592055 0.996258 0.585887 O\n0.990821 0.377479 0.294985 O\n0.990738 0.375324 0.799027 O\n0.991837 0.874381 0.297673 O\n0.989692 0.874992 0.799944 O\n0.481159 0.377237 0.280418 O\n0.470659 0.372273 0.770650 O\n0.477398 0.872654 0.285596 O\n0.485133 0.872370 0.784640 O\n0.995858 0.127435 0.219743 O\n0.003071 0.125574 0.728328 O\n0.999785 0.627114 0.221426 O\n0.998332 0.627759 0.717883 O\n0.220006 0.131147 0.030194 O\n0.239192 0.128612 0.545159 O\n0.215556 0.633839 0.038413 O\n0.218308 0.632311 0.539759 O\n0.752678 0.123736 0.038953 O\n0.751310 0.125843 0.541351 O\n0.754540 0.626942 0.041464 O\n0.750654 0.625346 0.543769 O\n0.300532 0.379266 0.493451 O\n0.285969 0.377117 0.988243 O\n0.301410 0.874956 0.489315 O\n0.298278 0.876076 0.981076 O\n0.738076 0.376831 0.466443 O\n0.748051 0.375114 0.966510 O\n0.741369 0.874792 0.467344 O\n0.740379 0.875270 0.962240 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
"volume_molar": 7.93972016391477,
"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.02785611,
"energy_per_atom": -7.743249000763888,
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"band_gap": 0.0909999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"id": "mp-685413",
"created_at": "2022-09-04T14:46:37.527518Z",
"structure_string": "Li26 Nb26 O78\n1.0\n4.686078 0.070131 3.205567\n1.723268 4.369635 3.211828\n1.100002 0.865447 74.125860\nLi Nb O\n26 26 78\ndirect\n0.198555 0.230442 0.096732 Li\n0.670257 0.655128 0.054310 Li\n0.811388 0.836674 0.064533 Li\n0.786399 0.769814 0.141804 Li\n0.796119 0.796962 0.216067 Li\n0.796826 0.792913 0.291785 Li\n0.793167 0.796594 0.368965 Li\n0.801981 0.807477 0.444495 Li\n0.299822 0.313782 0.557252 Li\n0.810040 0.799211 0.519961 Li\n0.274293 0.294074 0.636053 Li\n0.807947 0.794181 0.596581 Li\n0.277610 0.283946 0.713920 Li\n0.670805 0.683300 0.667341 Li\n0.837540 0.829050 0.678469 Li\n0.279899 0.282594 0.790996 Li\n0.678761 0.678061 0.744480 Li\n0.832635 0.830566 0.755747 Li\n0.277590 0.282106 0.868373 Li\n0.676948 0.676788 0.821723 Li\n0.828880 0.830098 0.833037 Li\n0.277337 0.281640 0.945505 Li\n0.680472 0.673322 0.898507 Li\n0.826732 0.831696 0.910081 Li\n0.682233 0.670785 0.975591 Li\n0.824364 0.834451 0.987026 Li\n0.008618 0.981774 0.004024 Nb\n0.007541 0.977308 0.081094 Nb\n0.458466 0.510197 0.040483 Nb\n0.002970 0.974354 0.158611 Nb\n0.465078 0.498239 0.120393 Nb\n0.018972 0.014992 0.232244 Nb\n0.490935 0.514370 0.195150 Nb\n0.019470 0.022110 0.309185 Nb\n0.521181 0.503922 0.269462 Nb\n0.013654 0.016955 0.386339 Nb\n0.497063 0.510396 0.347480 Nb\n0.002438 0.042826 0.459698 Nb\n0.520243 0.521620 0.422655 Nb\n0.010674 0.045634 0.534043 Nb\n0.538659 0.510333 0.496030 Nb\n0.998724 0.040112 0.612116 Nb\n0.543557 0.500610 0.573584 Nb\n0.007372 0.031202 0.691958 Nb\n0.522554 0.490650 0.651385 Nb\n0.011109 0.013153 0.770079 Nb\n0.508324 0.499015 0.730117 Nb\n0.009534 0.010285 0.847059 Nb\n0.500334 0.500525 0.807631 Nb\n0.016562 0.999221 0.924686 Nb\n0.497189 0.499106 0.884775 Nb\n0.480430 0.498573 0.963363 Nb\n0.098559 0.417412 0.056295 O\n0.415874 0.751197 0.006511 O\n0.768464 0.103957 0.029920 O\n0.261978 0.855803 0.048201 O\n0.642227 0.258386 0.064528 O\n0.128252 0.385591 0.133388 O\n0.866762 0.668444 0.017423 O\n0.407005 0.777049 0.082535 O\n0.779104 0.134966 0.104616 O\n0.251297 0.880005 0.123868 O\n0.651574 0.253728 0.141837 O\n0.125259 0.383322 0.211340 O\n0.887483 0.647455 0.093764 O\n0.382100 0.747785 0.162836 O\n0.760017 0.116048 0.183037 O\n0.238111 0.850240 0.204714 O\n0.661942 0.249639 0.218257 O\n0.123241 0.382325 0.288180 O\n0.857970 0.660023 0.170356 O\n0.379703 0.749226 0.240100 O\n0.754210 0.123502 0.259847 O\n0.233854 0.826227 0.283266 O\n0.669928 0.238411 0.294948 O\n0.121150 0.380373 0.365578 O\n0.832152 0.676963 0.248975 O\n0.384006 0.746375 0.317041 O\n0.752395 0.121303 0.337025 O\n0.242056 0.833659 0.359427 O\n0.678759 0.242985 0.371108 O\n0.115914 0.384643 0.442565 O\n0.829408 0.683124 0.325438 O\n0.378223 0.750484 0.394605 O\n0.751262 0.127702 0.413939 O\n0.244826 0.836975 0.436597 O\n0.658581 0.233047 0.450144 O\n0.117480 0.382902 0.520217 O\n0.843460 0.666635 0.403065 O\n0.384517 0.753624 0.471459 O\n0.758207 0.122045 0.490886 O\n0.242343 0.846345 0.513047 O\n0.633460 0.226587 0.529812 O\n0.108169 0.375632 0.598465 O\n0.851762 0.644730 0.481712 O\n0.372196 0.740764 0.550232 O\n0.729346 0.126936 0.568866 O\n0.232611 0.874815 0.588686 O\n0.616834 0.230289 0.608093 O\n0.092235 0.403111 0.674716 O\n0.877631 0.611591 0.559628 O\n0.370960 0.725672 0.626914 O\n0.726230 0.097140 0.648501 O\n0.244822 0.864344 0.666516 O\n0.635911 0.241869 0.684003 O\n0.104916 0.397713 0.750041 O\n0.860256 0.613208 0.637121 O\n0.393388 0.736519 0.701682 O\n0.743774 0.094875 0.723995 O\n0.251107 0.860370 0.742069 O\n0.637885 0.250908 0.759234 O\n0.113059 0.394956 0.826587 O\n0.863019 0.627105 0.712710 O\n0.397690 0.742108 0.777809 O\n0.748550 0.103737 0.799980 O\n0.252510 0.865138 0.818728 O\n0.642182 0.254102 0.835781 O\n0.108559 0.398976 0.902866 O\n0.866363 0.639998 0.788843 O\n0.406128 0.740823 0.854382 O\n0.749042 0.110013 0.876658 O\n0.253230 0.868737 0.895176 O\n0.641685 0.256675 0.912327 O\n0.111327 0.405085 0.979028 O\n0.865669 0.642184 0.865588 O\n0.411074 0.744185 0.930480 O\n0.750854 0.109091 0.952793 O\n0.265246 0.865727 0.970646 O\n0.668889 0.259111 0.986310 O\n0.877729 0.648315 0.941178 O\n",
"nsites": 130,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.297012563767291,
"density_atomic": 0.08751433257401986,
"volume": 1485.47096431371,
"volume_molar": 6.881319416915461,
"formula_full": "Li26 Nb26 O78",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -1060.17107712,
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"formation_energy": null,
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"energy_uncorrected": -1006.58507712,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:48.211000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-728225",
"created_at": "2022-09-04T14:44:08.774517Z",
"structure_string": "K56 W24 N68\n1.0\n9.826838 0.000000 0.000000\n0.000000 12.625920 0.000000\n0.000000 0.000000 24.283949\nK W N\n56 24 68\ndirect\n0.260374 0.279508 0.750000 K\n0.739626 0.720492 0.250000 K\n0.260374 0.220492 0.250000 K\n0.739626 0.779508 0.750000 K\n0.575918 0.237489 0.750000 K\n0.424082 0.762511 0.250000 K\n0.575918 0.262511 0.250000 K\n0.424082 0.737489 0.750000 K\n0.720100 0.359735 0.872025 K\n0.279900 0.640265 0.372025 K\n0.720100 0.140265 0.127975 K\n0.279900 0.859735 0.627975 K\n0.279900 0.640265 0.127975 K\n0.720100 0.359735 0.627975 K\n0.279900 0.859735 0.872025 K\n0.720100 0.140265 0.372025 K\n0.081652 0.394951 0.030173 K\n0.918348 0.605049 0.530173 K\n0.081652 0.105049 0.969827 K\n0.918348 0.894951 0.469827 K\n0.918348 0.605049 0.969827 K\n0.081652 0.394951 0.469827 K\n0.918348 0.894951 0.030173 K\n0.081652 0.105049 0.530173 K\n0.247452 0.868379 0.021934 K\n0.752548 0.131621 0.521934 K\n0.247452 0.631621 0.978066 K\n0.752548 0.368379 0.478066 K\n0.752548 0.131621 0.978066 K\n0.247452 0.868379 0.478066 K\n0.752548 0.368379 0.021934 K\n0.247452 0.631621 0.521934 K\n0.417663 0.390566 0.956266 K\n0.582337 0.609434 0.456266 K\n0.417663 0.109434 0.043734 K\n0.582337 0.890566 0.543734 K\n0.582337 0.609434 0.043734 K\n0.417663 0.390566 0.543734 K\n0.582337 0.890566 0.956266 K\n0.417663 0.109434 0.456266 K\n0.044153 0.418489 0.171635 K\n0.955847 0.581511 0.671635 K\n0.044153 0.081511 0.828365 K\n0.955847 0.918489 0.328365 K\n0.955847 0.581511 0.828365 K\n0.044153 0.418489 0.328365 K\n0.955847 0.918489 0.171635 K\n0.044153 0.081511 0.671635 K\n0.694438 0.457536 0.168387 K\n0.305562 0.542464 0.668387 K\n0.694438 0.042464 0.831613 K\n0.305562 0.957536 0.331613 K\n0.305562 0.542464 0.831613 K\n0.694438 0.457536 0.331613 K\n0.305562 0.957536 0.168387 K\n0.694438 0.042464 0.668387 K\n0.388481 0.007397 0.750000 W\n0.611519 0.992603 0.250000 W\n0.388481 0.492603 0.250000 W\n0.611519 0.507397 0.750000 W\n0.083566 0.817854 0.750000 W\n0.916434 0.182146 0.250000 W\n0.083566 0.682146 0.250000 W\n0.916434 0.317854 0.750000 W\n0.083602 0.339916 0.608705 W\n0.916398 0.660084 0.108705 W\n0.083602 0.160084 0.391295 W\n0.916398 0.839916 0.891295 W\n0.916398 0.660084 0.391295 W\n0.083602 0.339916 0.891295 W\n0.916398 0.839916 0.608705 W\n0.083602 0.160084 0.108705 W\n0.380913 0.142251 0.609497 W\n0.619087 0.857749 0.109497 W\n0.380913 0.357749 0.390503 W\n0.619087 0.642251 0.890503 W\n0.619087 0.857749 0.390503 W\n0.380913 0.142251 0.890503 W\n0.619087 0.642251 0.609497 W\n0.380913 0.357749 0.109497 W\n0.238845 0.908929 0.750000 N\n0.761155 0.091071 0.250000 N\n0.238845 0.591071 0.250000 N\n0.761155 0.408929 0.750000 N\n0.455645 0.432162 0.750000 N\n0.544355 0.567838 0.250000 N\n0.455645 0.067838 0.250000 N\n0.544355 0.932162 0.750000 N\n0.143800 0.681403 0.750000 N\n0.856200 0.318597 0.250000 N\n0.143800 0.818597 0.250000 N\n0.856200 0.181403 0.750000 N\n0.233971 0.242797 0.898954 N\n0.766029 0.757203 0.398954 N\n0.233971 0.257203 0.101046 N\n0.766029 0.742797 0.601046 N\n0.766029 0.757203 0.101046 N\n0.233971 0.242797 0.601046 N\n0.766029 0.742797 0.898954 N\n0.233971 0.257203 0.398954 N\n0.021537 0.345871 0.814158 N\n0.978463 0.654129 0.314158 N\n0.021537 0.154129 0.185842 N\n0.978463 0.845871 0.685842 N\n0.978463 0.654129 0.185842 N\n0.021537 0.345871 0.685842 N\n0.978463 0.845871 0.814158 N\n0.021537 0.154129 0.314158 N\n0.544627 0.203310 0.907971 N\n0.455373 0.796690 0.407971 N\n0.544627 0.296690 0.092029 N\n0.455373 0.703310 0.592029 N\n0.455373 0.796690 0.092029 N\n0.544627 0.203310 0.592029 N\n0.455373 0.703310 0.907971 N\n0.544627 0.296690 0.407971 N\n0.133365 0.472637 0.915788 N\n0.866635 0.527363 0.415788 N\n0.133365 0.027363 0.084212 N\n0.866635 0.972637 0.584212 N\n0.866635 0.527363 0.084212 N\n0.133365 0.472637 0.584212 N\n0.866635 0.972637 0.915788 N\n0.133365 0.027363 0.415788 N\n0.348071 0.030789 0.937247 N\n0.651929 0.969211 0.437247 N\n0.348071 0.469211 0.062753 N\n0.651929 0.530789 0.562753 N\n0.651929 0.969211 0.062753 N\n0.348071 0.030789 0.562753 N\n0.651929 0.530789 0.937247 N\n0.348071 0.469211 0.437247 N\n0.056231 0.793319 0.934215 N\n0.943769 0.206681 0.434215 N\n0.056231 0.706681 0.065785 N\n0.943769 0.293319 0.565785 N\n0.943769 0.206681 0.065785 N\n0.056231 0.793319 0.565785 N\n0.943769 0.293319 0.934215 N\n0.056231 0.706681 0.434215 N\n0.384318 0.094230 0.813553 N\n0.615682 0.905770 0.313553 N\n0.384318 0.405770 0.186447 N\n0.615682 0.594230 0.686447 N\n0.615682 0.905770 0.186447 N\n0.384318 0.094230 0.686447 N\n0.615682 0.594230 0.813553 N\n0.384318 0.405770 0.313553 N\n",
"nsites": 148,
"nelements": 3,
"elements": [
"K",
"W",
"N"
],
"chemical_system": "K-N-W",
"density": 4.1632918661469125,
"density_atomic": 0.0491208160837824,
"volume": 3012.9792580718804,
"volume_molar": 12.259854864235967,
"formula_full": "K56 W24 N68",
"formula_reduced": "K14W6N17",
"formula_anonymous": "A6B14C17",
"energy": -1029.7290388,
"energy_per_atom": -6.957628640540539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1005.1810388,
"band_gap": 1.7321,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5185063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.503000Z",
"spacegroup": 57
}
]
}