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{
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"results": [
{
"id": "mp-1235115",
"created_at": "2022-09-04T14:40:29.904351Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.822173 0.007835 -0.001967\n0.015546 6.954538 0.508932\n-0.000666 0.538742 7.620910\nSr Li H O\n2 1 8 6\ndirect\n0.001877 0.612331 0.679169 Sr\n0.997711 0.337976 0.221850 Sr\n0.492156 0.673995 0.305870 Li\n0.210161 0.192676 0.844704 H\n0.787863 0.193299 0.844565 H\n0.798488 0.919290 0.326451 H\n0.206037 0.921532 0.327455 H\n0.500658 0.911358 0.784743 H\n0.499767 0.037207 0.117683 H\n0.502217 0.330423 0.561931 H\n0.498353 0.634517 0.995985 H\n0.998828 0.265871 0.882791 O\n0.003933 0.827631 0.371023 O\n0.501020 0.771640 0.777567 O\n0.500983 0.056755 0.243056 O\n0.503154 0.456204 0.484855 O\n0.496794 0.544793 0.109511 O\n",
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},
{
"id": "mp-1235308",
"created_at": "2022-09-04T14:48:14.583971Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.536768 -0.025489 0.013463\n-0.027649 6.764966 0.136647\n-0.000186 0.131295 7.649593\nSr Li H O\n2 1 8 6\ndirect\n0.994889 0.566999 0.765261 Sr\n0.991384 0.428777 0.278335 Sr\n0.979450 0.029678 0.125866 Li\n0.210614 0.034244 0.820552 H\n0.779425 0.029269 0.819386 H\n0.816696 0.863671 0.395624 H\n0.265896 0.864261 0.372487 H\n0.503216 0.897781 0.628454 H\n0.484011 0.235883 0.058549 H\n0.487668 0.287688 0.563430 H\n0.496997 0.694715 0.027860 H\n0.993561 0.114353 0.865767 O\n0.024483 0.813204 0.315873 O\n0.497214 0.848879 0.753167 O\n0.485042 0.172755 0.175847 O\n0.491795 0.432510 0.542230 O\n0.497659 0.549916 0.030518 O\n",
"nsites": 17,
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"elements": [
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"volume": 182.95616819089545,
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"formula_full": "Sr2 Li1 H8 O6",
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"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.981000Z",
"spacegroup": 1
},
{
"id": "mp-1233011",
"created_at": "2022-09-04T14:40:24.029338Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.994392 0.003507 -0.003217\n0.004775 5.858132 -0.295746\n-0.008363 -0.362321 8.855855\nSr Li H O\n2 1 8 6\ndirect\n0.001652 0.679501 0.679957 Sr\n0.997793 0.229034 0.089633 Sr\n0.498079 0.398601 0.356791 Li\n0.203877 0.161323 0.756443 H\n0.800193 0.161304 0.756094 H\n0.803948 0.898066 0.372310 H\n0.195199 0.898726 0.372358 H\n0.501307 0.005001 0.574902 H\n0.498262 0.946845 0.200942 H\n0.502363 0.326870 0.612233 H\n0.496249 0.607021 0.101307 H\n0.001768 0.251110 0.802809 O\n0.000160 0.816785 0.414169 O\n0.501962 0.999440 0.684947 O\n0.498275 0.061775 0.289833 O\n0.501645 0.474691 0.569360 O\n0.497268 0.458908 0.145117 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "H-Li-O-Sr",
"density": 2.298471130706248,
"density_atomic": 0.0822066892720221,
"volume": 206.795823436545,
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"formula_full": "Sr2 Li1 H8 O6",
"formula_reduced": "Sr2Li(H4O3)2",
"formula_anonymous": "AB2C6D8",
"energy": -89.99384104,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.738000Z",
"spacegroup": 6
},
{
"id": "mp-1236393",
"created_at": "2022-09-04T14:47:55.973411Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.600311 -0.004468 -0.000048\n-0.012617 6.758031 0.822967\n-0.006942 0.880467 8.772013\nSr Li H O\n2 1 8 6\ndirect\n0.000807 0.677889 0.759590 Sr\n0.000586 0.261674 0.111799 Sr\n0.995028 0.566511 0.458054 Li\n0.216991 0.109696 0.807799 H\n0.788750 0.109417 0.807446 H\n0.783478 0.915942 0.372633 H\n0.213275 0.915828 0.372836 H\n0.503485 0.017383 0.629555 H\n0.497839 0.893685 0.174742 H\n0.495080 0.391471 0.637879 H\n0.502486 0.592039 0.059013 H\n0.003076 0.185218 0.843651 O\n0.998103 0.863499 0.443021 O\n0.502336 0.957078 0.740861 O\n0.499076 0.014666 0.218629 O\n0.497990 0.536099 0.594204 O\n0.501613 0.512738 0.977494 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 2.2545682736638626,
"density_atomic": 0.08063646788493492,
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"formula_full": "Sr2 Li1 H8 O6",
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"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.201000Z",
"spacegroup": 6
},
{
"id": "mp-1192182",
"created_at": "2022-09-04T14:39:30.522458Z",
"structure_string": "Sr8 Li4 H8 N4\n1.0\n3.844221 0.000000 0.000000\n0.000000 7.295106 0.000000\n0.000000 0.000000 14.266079\nSr Li H N\n8 4 8 4\ndirect\n0.250000 0.359317 0.101967 Sr\n0.250000 0.859317 0.398033 Sr\n0.750000 0.640683 0.898033 Sr\n0.750000 0.140683 0.601967 Sr\n0.250000 0.386428 0.412200 Sr\n0.250000 0.886428 0.087800 Sr\n0.750000 0.613572 0.587800 Sr\n0.750000 0.113572 0.912200 Sr\n0.250000 0.382766 0.730707 Li\n0.250000 0.882766 0.769293 Li\n0.750000 0.617234 0.269293 Li\n0.750000 0.117234 0.230707 Li\n0.250000 0.380268 0.921536 H\n0.250000 0.880268 0.578464 H\n0.750000 0.619732 0.078464 H\n0.750000 0.119732 0.421536 H\n0.250000 0.114707 0.268643 H\n0.250000 0.614707 0.231357 H\n0.750000 0.885293 0.731357 H\n0.750000 0.385293 0.768643 H\n0.250000 0.367999 0.593472 N\n0.250000 0.867999 0.906528 N\n0.750000 0.632001 0.406528 N\n0.750000 0.132001 0.093472 N\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "H-Li-N-Sr",
"density": 3.2906069086552043,
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"formula_full": "Sr8 Li4 H8 N4",
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"energy": -96.43928208,
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"updated_at": "2021-11-28T01:34:38.716000Z",
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},
{
"id": "mp-567371",
"created_at": "2022-09-04T14:43:05.290509Z",
"structure_string": "Sr3 Li4 Ge2 N6\n1.0\n5.057912 3.099161 0.000000\n-5.057912 3.099161 0.000000\n0.000000 0.144042 6.362066\nSr Li Ge N\n3 4 2 6\ndirect\n0.810514 0.189486 0.500000 Sr\n0.189486 0.810514 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.457990 0.816537 0.118258 Li\n0.542010 0.183463 0.881742 Li\n0.183463 0.542010 0.881742 Li\n0.816537 0.457990 0.118258 Li\n0.387709 0.387709 0.320587 Ge\n0.612291 0.612291 0.679413 Ge\n0.860603 0.549484 0.801116 N\n0.139397 0.450516 0.198884 N\n0.699482 0.699482 0.368272 N\n0.300518 0.300518 0.631728 N\n0.549484 0.860603 0.801116 N\n0.450516 0.139397 0.198884 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.328747586355586,
"density_atomic": 0.07520516804077895,
"volume": 199.45437781438716,
"volume_molar": 8.007615589309736,
"formula_full": "Sr3 Li4 Ge2 N6",
"formula_reduced": "Sr3Li4(GeN3)2",
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"energy": -82.79652994,
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"updated_at": "2021-11-28T01:35:55.156000Z",
"spacegroup": 12
},
{
"id": "mp-568385",
"created_at": "2022-09-04T14:47:57.998066Z",
"structure_string": "Sr6 Li6 Ga6 N12\n1.0\n5.133228 3.063475 0.000000\n-5.133228 3.063475 0.000000\n0.000000 0.305237 12.741351\nSr Li Ga N\n6 6 6 12\ndirect\n0.947526 0.947526 0.256586 Sr\n0.820787 0.179213 0.500000 Sr\n0.179213 0.820787 0.500000 Sr\n0.166060 0.833940 0.000000 Sr\n0.833940 0.166060 0.000000 Sr\n0.052474 0.052474 0.743414 Sr\n0.812892 0.447103 0.318009 Li\n0.187108 0.552897 0.681991 Li\n0.447103 0.812892 0.318009 Li\n0.594956 0.594956 0.081118 Li\n0.552897 0.187108 0.681991 Li\n0.405044 0.405044 0.918882 Li\n0.488879 0.813822 0.812498 Ga\n0.813822 0.488879 0.812498 Ga\n0.511121 0.186178 0.187502 Ga\n0.391766 0.391766 0.411352 Ga\n0.608234 0.608234 0.588648 Ga\n0.186178 0.511121 0.187502 Ga\n0.455284 0.137371 0.343142 N\n0.748719 0.748719 0.891251 N\n0.503226 0.147414 0.850965 N\n0.251281 0.251281 0.108749 N\n0.137371 0.455284 0.343142 N\n0.544716 0.862629 0.656858 N\n0.852586 0.496774 0.149035 N\n0.147414 0.503226 0.850965 N\n0.719372 0.719372 0.433112 N\n0.280628 0.280628 0.566888 N\n0.496774 0.852586 0.149035 N\n0.862629 0.544716 0.656858 N\n",
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],
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"volume": 400.72862903648297,
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"formula_full": "Sr6 Li6 Ga6 N12",
"formula_reduced": "SrLiGaN2",
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"energy": -161.66248321999998,
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"updated_at": "2021-11-28T01:38:17.762000Z",
"spacegroup": 12
},
{
"id": "mp-1208619",
"created_at": "2022-09-04T14:43:11.175330Z",
"structure_string": "Sr2 Li2 Ga2 F12\n1.0\n2.615950 -4.530959 0.000000\n2.615950 4.530959 0.000000\n0.000000 0.000000 10.468016\nSr Li Ga F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.641111 0.018947 0.645315 F\n0.358889 0.981053 0.354685 F\n0.981053 0.622164 0.645315 F\n0.641111 0.622164 0.854685 F\n0.018947 0.377836 0.354685 F\n0.358889 0.377836 0.145315 F\n0.377836 0.358889 0.645315 F\n0.981053 0.358889 0.854685 F\n0.622164 0.641111 0.354685 F\n0.018947 0.641111 0.145315 F\n0.377836 0.018947 0.854685 F\n0.622164 0.981053 0.145315 F\n",
"nsites": 18,
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],
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"density": 3.7242466305143953,
"density_atomic": 0.07253682805457676,
"volume": 248.14980862489313,
"volume_molar": 8.302183761700936,
"formula_full": "Sr2 Li2 Ga2 F12",
"formula_reduced": "SrLiGaF6",
"formula_anonymous": "ABCD6",
"energy": -98.68462523,
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"updated_at": "2021-11-28T01:36:04.605000Z",
"spacegroup": 163
},
{
"id": "mp-8923",
"created_at": "2022-09-04T14:39:17.298389Z",
"structure_string": "Sr4 Li2 Fe4 N6\n1.0\n5.628609 3.269544 0.000000\n-5.628609 3.269544 0.000000\n0.000000 0.250487 6.546121\nSr Li Fe N\n4 2 4 6\ndirect\n0.822709 0.681959 0.900685 Sr\n0.318041 0.177291 0.599315 Sr\n0.177291 0.318041 0.099315 Sr\n0.681959 0.822709 0.400685 Sr\n0.807224 0.192776 0.750000 Li\n0.192776 0.807224 0.250000 Li\n0.571341 0.164394 0.103112 Fe\n0.428659 0.835606 0.896888 Fe\n0.835606 0.428659 0.396888 Fe\n0.164394 0.571341 0.603112 Fe\n0.410389 0.589611 0.750000 N\n0.589611 0.410389 0.250000 N\n0.999844 0.719082 0.515903 N\n0.719082 0.999844 0.015903 N\n0.000156 0.280918 0.484097 N\n0.280918 0.000156 0.984097 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.629939311654192,
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"volume": 240.93633031832104,
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"formula_full": "Sr4 Li2 Fe4 N6",
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"energy": -105.12947308,
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},
{
"id": "mp-559277",
"created_at": "2022-09-04T14:47:33.572795Z",
"structure_string": "Sr4 Li4 Fe4 F24\n1.0\n8.922911 0.000000 0.000000\n0.000000 5.373151 0.000000\n0.000000 0.393684 10.377971\nSr Li Fe F\n4 4 4 24\ndirect\n0.708375 0.753925 0.496634 Sr\n0.208375 0.246075 0.003366 Sr\n0.791625 0.753925 0.996634 Sr\n0.291625 0.246075 0.503366 Sr\n0.078779 0.713024 0.739956 Li\n0.578779 0.286976 0.760044 Li\n0.921221 0.286976 0.260044 Li\n0.421221 0.713024 0.239956 Li\n0.915303 0.216713 0.740596 Fe\n0.415303 0.783287 0.759404 Fe\n0.584697 0.216713 0.240596 Fe\n0.084697 0.783287 0.259404 Fe\n0.265052 0.607020 0.860987 F\n0.255608 0.882975 0.148913 F\n0.092995 0.084476 0.357615 F\n0.744392 0.117025 0.851087 F\n0.951667 0.492067 0.859669 F\n0.418893 0.374519 0.146164 F\n0.918893 0.625481 0.353836 F\n0.081107 0.374519 0.646164 F\n0.048333 0.507933 0.140331 F\n0.038461 0.006380 0.861154 F\n0.407005 0.084476 0.857615 F\n0.755608 0.117025 0.351087 F\n0.907005 0.915524 0.642385 F\n0.461539 0.006380 0.361154 F\n0.581107 0.625481 0.853836 F\n0.961539 0.993620 0.138846 F\n0.765052 0.392980 0.639013 F\n0.592995 0.915524 0.142385 F\n0.538461 0.993620 0.638846 F\n0.548333 0.492067 0.359669 F\n0.234948 0.607020 0.360987 F\n0.451667 0.507933 0.640331 F\n0.244392 0.882975 0.648913 F\n0.734948 0.392980 0.139013 F\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Sr4 Li4 Fe4 F24",
"formula_reduced": "SrLiFeF6",
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},
{
"id": "mp-1209607",
"created_at": "2022-09-04T14:45:22.937606Z",
"structure_string": "Sr8 Li8 Cu8 N8\n1.0\n6.213901 0.000000 0.000000\n0.000000 6.213901 0.000000\n-3.106950 -3.106950 13.173679\nSr Li Cu N\n8 8 8 8\ndirect\n0.361588 0.638697 0.723175 Sr\n0.361588 0.084479 0.723175 Sr\n0.334479 0.111588 0.223175 Sr\n0.888412 0.665521 0.776825 Sr\n0.888412 0.111303 0.776825 Sr\n0.888697 0.111588 0.223175 Sr\n0.915521 0.638412 0.276825 Sr\n0.361303 0.638412 0.276825 Sr\n0.262437 0.519156 0.524874 Li\n0.262437 0.005718 0.524874 Li\n0.255718 0.012437 0.024874 Li\n0.987563 0.744282 0.975126 Li\n0.987563 0.230844 0.975126 Li\n0.769156 0.012437 0.024874 Li\n0.994282 0.737563 0.475126 Li\n0.480844 0.737563 0.475126 Li\n0.779265 0.021238 0.558531 Cu\n0.779265 0.537293 0.558531 Cu\n0.787293 0.529265 0.058531 Cu\n0.470735 0.212707 0.941469 Cu\n0.470735 0.728762 0.941469 Cu\n0.271238 0.529265 0.058531 Cu\n0.462707 0.220735 0.441469 Cu\n0.978762 0.220735 0.441469 Cu\n0.189273 0.426497 0.378547 N\n0.189273 0.952049 0.378547 N\n0.202049 0.939273 0.878547 N\n0.060727 0.797951 0.121453 N\n0.060727 0.323503 0.121453 N\n0.676497 0.939273 0.878547 N\n0.047951 0.810727 0.621453 N\n0.573503 0.810727 0.621453 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"N"
],
"chemical_system": "Cu-Li-N-Sr",
"density": 4.494887111085625,
"density_atomic": 0.062909211509884,
"volume": 508.6695450788206,
"volume_molar": 9.572748752468199,
"formula_full": "Sr8 Li8 Cu8 N8",
"formula_reduced": "SrLiCuN",
"formula_anonymous": "ABCD",
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"updated_at": "2021-11-28T01:36:57.274000Z",
"spacegroup": 141
},
{
"id": "mp-1218762",
"created_at": "2022-09-04T14:43:03.526196Z",
"structure_string": "Sr2 Li7 Cu1 N4\n1.0\n-1.872029 1.927923 13.645509\n1.872029 -1.927923 13.645509\n1.872029 1.927923 -13.645509\nSr Li Cu N\n2 7 1 4\ndirect\n0.124801 0.124801 0.000000 Sr\n0.374435 0.874435 0.500000 Sr\n0.479802 0.979802 0.500000 Li\n0.227959 0.227959 0.000000 Li\n0.022525 0.022525 0.000000 Li\n0.271358 0.771358 0.500000 Li\n0.696279 0.696279 0.000000 Li\n0.552878 0.552878 0.000000 Li\n0.803450 0.303450 0.500000 Li\n0.945370 0.445370 0.500000 Cu\n0.193004 0.693004 0.500000 N\n0.943348 0.943348 0.000000 N\n0.306983 0.306983 0.000000 N\n0.557808 0.057808 0.500000 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Li",
"Cu",
"N"
],
"chemical_system": "Cu-Li-N-Sr",
"density": 2.894657249249262,
"density_atomic": 0.07106831971987358,
"volume": 196.99354163969397,
"volume_molar": 8.473734546893988,
"formula_full": "Sr2 Li7 Cu1 N4",
"formula_reduced": "Sr2Li7CuN4",
"formula_anonymous": "AB2C4D7",
"energy": -61.51950629000001,
"energy_per_atom": -4.394250449285715,
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"energy_uncorrected": -60.07550628999999,
"band_gap": 0.5680000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.462000Z",
"spacegroup": 44
}
]
}