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{
"id": "mp-10614",
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{
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"formula_full": "Sn4 As4 O16",
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{
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"structure_string": "Ni3 Sn4\n1.0\n2.046961 6.140288 0.000000\n-2.046961 6.140288 0.000000\n0.000000 1.381147 5.086268\nNi Sn\n3 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.784136 0.784136 0.336500 Ni\n0.215864 0.215864 0.663500 Ni\n0.571729 0.571729 0.687443 Sn\n0.428271 0.428271 0.312557 Sn\n0.828172 0.828172 0.812216 Sn\n0.171828 0.171828 0.187784 Sn\n",
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"formula_full": "Ni3 Sn4",
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},
{
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"created_at": "2022-09-04T14:44:51.656750Z",
"structure_string": "Ca1 La2 B10 O19\n1.0\n3.313817 5.568681 0.000000\n-3.313817 5.568681 0.000000\n0.000000 0.267837 9.183843\nCa La B O\n1 2 10 19\ndirect\n0.188404 0.811596 0.500000 Ca\n0.164802 0.159885 0.855713 La\n0.840115 0.835198 0.144287 La\n0.555450 0.674076 0.729999 B\n0.637353 0.284083 0.839025 B\n0.160644 0.185519 0.207578 B\n0.241152 0.625319 0.873952 B\n0.746659 0.788237 0.529022 B\n0.374681 0.758848 0.126048 B\n0.715917 0.362647 0.160975 B\n0.211763 0.253341 0.470978 B\n0.325924 0.444550 0.270001 B\n0.814481 0.839356 0.792422 B\n0.409981 0.366715 0.886630 O\n0.594859 0.702260 0.573109 O\n0.307963 0.724677 0.746207 O\n0.855799 0.853354 0.635575 O\n0.297740 0.405141 0.426891 O\n0.947933 0.195972 0.133572 O\n0.234983 0.765017 0.000000 O\n0.160440 0.408258 0.180856 O\n0.146646 0.144201 0.364425 O\n0.804028 0.052067 0.866428 O\n0.275323 0.692037 0.253793 O\n0.804886 0.806870 0.388886 O\n0.591742 0.839560 0.819144 O\n0.193130 0.195114 0.611114 O\n0.718822 0.425301 0.777891 O\n0.365089 0.989593 0.136223 O\n0.633285 0.590019 0.113370 O\n0.010407 0.634911 0.863777 O\n0.574699 0.281178 0.222109 O\n",
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],
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"density_atomic": 0.09440927665263382,
"volume": 338.94974238325835,
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"formula_full": "Ca1 La2 B10 O19",
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"energy": -273.39835083,
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"spacegroup": 5
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{
"id": "mp-6978",
"created_at": "2022-09-04T14:44:51.684239Z",
"structure_string": "Rb1 Ho1 O2\n1.0\n6.633160 -1.746694 0.000000\n6.633160 1.746694 0.000000\n6.173207 0.000000 2.990195\nRb Ho O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ho\n0.775196 0.775196 0.775196 O\n0.224804 0.224804 0.224804 O\n",
"nsites": 4,
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"elements": [
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"density": 6.767717858895761,
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"volume": 69.28940120208068,
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"formula_full": "Rb1 Ho1 O2",
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"updated_at": "2021-11-28T01:36:41.733000Z",
"spacegroup": 166
},
{
"id": "mp-1235193",
"created_at": "2022-09-04T14:44:51.699427Z",
"structure_string": "Rb1 Li1 Ag1 O2\n1.0\n3.083053 0.000000 0.000000\n0.000000 5.211348 0.000000\n0.000000 0.000000 5.741219\nRb Li Ag O\n1 1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.277239 O\n0.000000 0.000000 0.722761 O\n",
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],
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"formula_full": "Rb1 Li1 Ag1 O2",
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"formula_anonymous": "ABCD2",
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{
"id": "mp-1099757",
"created_at": "2022-09-04T14:44:51.747740Z",
"structure_string": "Sm4 Ti4 O10\n1.0\n-2.701010 2.788094 7.767716\n2.701010 -2.788094 7.767716\n2.701010 2.788094 -7.767716\nSm Ti O\n4 4 10\ndirect\n0.153017 0.134735 0.018283 Sm\n0.846983 0.865265 0.981717 Sm\n0.616452 0.634735 0.981717 Sm\n0.383548 0.365265 0.018283 Sm\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.200805 0.750000 0.450805 Ti\n0.799195 0.250000 0.549195 Ti\n0.716596 0.716596 0.500000 O\n0.283404 0.783404 0.000000 O\n0.716596 0.216596 0.000000 O\n0.283404 0.283404 0.500000 O\n0.029687 0.625348 0.404338 O\n0.970313 0.374652 0.595662 O\n0.721010 0.125348 0.595662 O\n0.278990 0.874652 0.404338 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 233.98441640607138,
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"formula_full": "Sm4 Ti4 O10",
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{
"id": "mp-1236134",
"created_at": "2022-09-04T14:44:51.766359Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-4.643839 4.033388 -0.020080\n-4.363526 -3.758123 -0.043199\n-4.418320 0.157919 7.500229\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.037867 0.542216 0.752392 Sr\n0.600313 0.186186 0.717995 Sr\n0.371290 0.821362 0.264357 Sr\n0.924272 0.365045 0.249515 Sr\n0.378355 0.764923 0.731289 Li\n0.236910 0.201318 0.497132 Mn\n0.773243 0.776024 0.484650 Mn\n0.516575 0.477674 0.005191 Ga\n0.919196 0.938015 0.993745 Ga\n0.166342 0.044319 0.766821 O\n0.669362 0.721183 0.736046 O\n0.335797 0.388565 0.254091 O\n0.962270 0.858323 0.207108 O\n0.568022 0.072223 0.464323 O\n0.964752 0.445018 0.525037 O\n0.034106 0.961463 0.474188 O\n0.504646 0.594278 0.519424 O\n0.698781 0.195112 0.972046 O\n0.734564 0.668751 0.031728 O\n0.258101 0.466099 0.946670 O\n",
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{
"id": "mp-1217017",
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"structure_string": "Ti1 Al6 Mo1\n1.0\n3.810483 0.000000 0.000000\n0.000000 3.810483 0.000000\n0.000000 0.000000 8.473527\nTi Al Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.251503 Al\n0.500000 0.000000 0.748497 Al\n0.500000 0.000000 0.251503 Al\n0.000000 0.500000 0.748497 Al\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-1195323",
"created_at": "2022-09-04T14:44:51.058548Z",
"structure_string": "Cs8 Sn12 Hg4 Se32\n1.0\n8.258866 0.000000 0.000000\n0.000000 13.535695 0.000000\n0.000000 0.000000 18.971918\nCs Sn Hg Se\n8 12 4 32\ndirect\n0.748585 0.626879 0.049288 Cs\n0.751415 0.373121 0.549288 Cs\n0.248585 0.873121 0.950712 Cs\n0.251415 0.126879 0.450712 Cs\n0.238959 0.811277 0.339955 Cs\n0.261041 0.188723 0.839955 Cs\n0.738959 0.688723 0.660045 Cs\n0.761041 0.311277 0.160045 Cs\n0.761812 0.049769 0.322717 Sn\n0.738188 0.950231 0.822717 Sn\n0.261812 0.450231 0.677283 Sn\n0.238188 0.549769 0.177283 Sn\n0.732532 0.931315 0.484662 Sn\n0.767468 0.068685 0.984662 Sn\n0.232532 0.568685 0.515338 Sn\n0.267468 0.431315 0.015338 Sn\n0.514704 0.979947 0.153082 Sn\n0.985296 0.020053 0.653082 Sn\n0.014704 0.520053 0.846918 Sn\n0.485296 0.479947 0.346918 Sn\n0.984507 0.501627 0.347205 Hg\n0.515493 0.498373 0.847205 Hg\n0.484507 0.998373 0.652795 Hg\n0.015493 0.001627 0.152795 Hg\n0.981454 0.617038 0.229088 Se\n0.518546 0.382962 0.729088 Se\n0.481454 0.882962 0.770912 Se\n0.018546 0.117038 0.270912 Se\n0.974216 0.626948 0.458921 Se\n0.525784 0.373052 0.958921 Se\n0.474216 0.873052 0.541079 Se\n0.025784 0.126948 0.041079 Se\n0.764078 0.872508 0.158812 Se\n0.735922 0.127492 0.658812 Se\n0.264078 0.627492 0.841188 Se\n0.235922 0.372508 0.341188 Se\n0.766094 0.629383 0.851976 Se\n0.733906 0.370617 0.351976 Se\n0.266094 0.870617 0.148024 Se\n0.233906 0.129383 0.648024 Se\n0.759047 0.863464 0.356795 Se\n0.740953 0.136536 0.856795 Se\n0.259047 0.636536 0.643205 Se\n0.240953 0.363464 0.143205 Se\n0.734141 0.118267 0.451360 Se\n0.765859 0.881733 0.951360 Se\n0.234141 0.381733 0.548640 Se\n0.265859 0.618267 0.048640 Se\n0.504101 0.600195 0.238616 Se\n0.995899 0.399805 0.738616 Se\n0.004101 0.899805 0.761384 Se\n0.495899 0.100195 0.261384 Se\n0.497305 0.610702 0.449070 Se\n0.002695 0.389298 0.949070 Se\n0.997305 0.889298 0.550930 Se\n0.502695 0.110702 0.050930 Se\n",
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{
"id": "mp-1246821",
"created_at": "2022-09-04T14:44:51.263499Z",
"structure_string": "Sr8 Ni3 N8\n1.0\n9.597522 0.052560 -0.068201\n1.448134 5.122340 0.000000\n1.932864 -0.546440 7.180641\nSr Ni N\n8 3 8\ndirect\n0.060770 0.969615 0.739700 Sr\n0.939230 0.030385 0.260300 Sr\n0.660805 0.669597 0.479899 Sr\n0.339195 0.330403 0.520101 Sr\n0.805537 0.597232 0.960496 Sr\n0.194463 0.402768 0.039504 Sr\n0.597518 0.201241 0.814655 Sr\n0.402482 0.798759 0.185345 Sr\n0.000000 0.500000 0.500000 Ni\n0.373551 0.813225 0.793572 Ni\n0.626449 0.186775 0.206428 Ni\n0.206537 0.896732 0.995573 N\n0.793463 0.103268 0.004427 N\n0.353623 0.823188 0.560394 N\n0.646377 0.176812 0.439606 N\n0.559921 0.720040 0.834922 N\n0.440079 0.279960 0.165078 N\n0.051818 0.474090 0.712264 N\n0.948182 0.525910 0.287736 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Sr",
"density": 4.65019514331837,
"density_atomic": 0.05379454049352804,
"volume": 353.19569282845475,
"volume_molar": 11.194706200203564,
"formula_full": "Sr8 Ni3 N8",
"formula_reduced": "Sr8Ni3N8",
"formula_anonymous": "A3B8C8",
"energy": -109.10783023,
"energy_per_atom": -5.742517380526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -106.21983023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5439682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.629000Z",
"spacegroup": 12
},
{
"id": "mp-1196132",
"created_at": "2022-09-04T14:44:50.008244Z",
"structure_string": "Mn6 P8 H4 Pb4 O32\n1.0\n7.931579 0.000000 -1.533779\n0.000000 9.002885 0.000000\n-0.007366 0.000000 9.718741\nMn P H Pb O\n6 8 4 4 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.107539 0.362017 0.091769 Mn\n0.892461 0.862017 0.408231 Mn\n0.892461 0.637983 0.908231 Mn\n0.107539 0.137983 0.591769 Mn\n0.140944 0.795474 0.732212 P\n0.859056 0.295474 0.767788 P\n0.859056 0.204526 0.267788 P\n0.140944 0.704526 0.232212 P\n0.659793 0.793771 0.067531 P\n0.340207 0.293771 0.432469 P\n0.340207 0.206229 0.932469 P\n0.659793 0.706229 0.567531 P\n0.397676 0.829686 0.931526 H\n0.602324 0.329686 0.568474 H\n0.602324 0.170314 0.068474 H\n0.397676 0.670314 0.431526 H\n0.406856 0.972157 0.252767 Pb\n0.593144 0.472157 0.247233 Pb\n0.593144 0.027843 0.747233 Pb\n0.406856 0.527843 0.752767 Pb\n0.047026 0.817814 0.855791 O\n0.952974 0.317814 0.644209 O\n0.952974 0.182186 0.144209 O\n0.047026 0.682186 0.355791 O\n0.074735 0.903127 0.609424 O\n0.925265 0.403127 0.890576 O\n0.925265 0.096873 0.390576 O\n0.074735 0.596873 0.109424 O\n0.117054 0.631143 0.680834 O\n0.882946 0.131143 0.819166 O\n0.882946 0.368857 0.319166 O\n0.117054 0.868857 0.180834 O\n0.335805 0.815272 0.786476 O\n0.664195 0.315272 0.713524 O\n0.664195 0.184728 0.213524 O\n0.335805 0.684728 0.286476 O\n0.708941 0.825689 0.224425 O\n0.291059 0.325689 0.275575 O\n0.291059 0.174311 0.775575 O\n0.708941 0.674311 0.724425 O\n0.753286 0.890874 0.974772 O\n0.246714 0.390874 0.525228 O\n0.246714 0.109126 0.025228 O\n0.753286 0.609126 0.474772 O\n0.679686 0.629074 0.028265 O\n0.320314 0.129074 0.471735 O\n0.320314 0.370926 0.971735 O\n0.679686 0.870926 0.528265 O\n0.463941 0.836775 0.036940 O\n0.536059 0.336775 0.463060 O\n0.536059 0.163225 0.963060 O\n0.463941 0.663225 0.536940 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"P",
"H",
"Pb",
"O"
],
"chemical_system": "H-Mn-O-P-Pb",
"density": 4.60009656484048,
"density_atomic": 0.07782265634832998,
"volume": 693.885335374559,
"volume_molar": 7.7382873350470405,
"formula_full": "Mn6 P8 H4 Pb4 O32",
"formula_reduced": "Mn3P4H2(PbO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -412.55724975,
"energy_per_atom": -7.6399490694444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.56524975,
"band_gap": 3.4619,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0056346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.790000Z",
"spacegroup": 14
}
]
}