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{
"id": "mp-1196183",
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"elements": [
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],
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"density": 5.2419432591301796,
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"volume": 2855.0759923474416,
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"formula_full": "Sm32 In8 Sb8 S72",
"formula_reduced": "Sm4InSbS9",
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"energy": -719.81376922,
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"spacegroup": 96
},
{
"id": "mp-571093",
"created_at": "2022-09-04T14:40:39.648368Z",
"structure_string": "Ba1 Al1 Si1 H1\n1.0\n2.167114 -3.753551 0.000000\n2.167114 3.753551 0.000000\n0.000000 0.000000 5.262552\nBa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.999564 Ba\n0.666667 0.333333 0.534752 Al\n0.333333 0.666667 0.457693 Si\n0.666667 0.333333 0.865090 H\n",
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"H"
],
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"formula_full": "Ba1 Al1 Si1 H1",
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"spacegroup": 156
},
{
"id": "mp-5927",
"created_at": "2022-09-04T14:40:38.421657Z",
"structure_string": "Cs4 Mn6 Te8\n1.0\n-3.332545 6.548356 7.799964\n3.332545 -6.548356 7.799964\n3.332545 6.548356 -7.799964\nCs Mn Te\n4 6 8\ndirect\n0.123183 0.235866 0.359049 Cs\n0.376817 0.735866 0.112683 Cs\n0.623183 0.264134 0.887317 Cs\n0.876817 0.764134 0.640951 Cs\n0.513673 0.750000 0.763673 Mn\n0.986327 0.750000 0.236327 Mn\n0.486327 0.250000 0.236327 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.013673 0.250000 0.763673 Mn\n0.219695 0.078691 0.597669 Te\n0.280305 0.877973 0.858995 Te\n0.018978 0.421309 0.141005 Te\n0.481022 0.622027 0.402331 Te\n0.780305 0.921309 0.402331 Te\n0.719696 0.122027 0.141005 Te\n0.981022 0.578691 0.858995 Te\n0.518978 0.377973 0.597669 Te\n",
"nsites": 18,
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"density": 4.590070739093161,
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"volume": 680.8648181683134,
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"formula_full": "Cs4 Mn6 Te8",
"formula_reduced": "Cs2Mn3Te4",
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"updated_at": "2021-11-28T01:35:06.753000Z",
"spacegroup": 72
},
{
"id": "mp-21851",
"created_at": "2022-09-04T14:40:37.849563Z",
"structure_string": "Mn4 Si4 Ir4\n1.0\n3.875446 0.000000 0.000000\n0.000000 6.055244 0.000000\n0.000000 0.000000 7.237842\nMn Si Ir\n4 4 4\ndirect\n0.750000 0.968676 0.180281 Mn\n0.250000 0.031324 0.819719 Mn\n0.750000 0.468676 0.319719 Mn\n0.250000 0.531324 0.680281 Mn\n0.250000 0.267472 0.123337 Si\n0.750000 0.732528 0.876663 Si\n0.250000 0.767472 0.376663 Si\n0.750000 0.232528 0.623337 Si\n0.250000 0.663593 0.062438 Ir\n0.750000 0.336407 0.937562 Ir\n0.250000 0.163593 0.437562 Ir\n0.750000 0.836407 0.562438 Ir\n",
"nsites": 12,
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"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ir-Mn-Si",
"density": 10.763637465460672,
"density_atomic": 0.07065108077992026,
"volume": 169.84878175296816,
"volume_molar": 8.523777263590782,
"formula_full": "Mn4 Si4 Ir4",
"formula_reduced": "MnSiIr",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "mp-8700",
"created_at": "2022-09-04T14:40:37.861041Z",
"structure_string": "K2 Au3\n1.0\n-2.483798 2.803109 5.102793\n2.483798 -2.803109 5.102793\n2.483798 2.803109 -5.102793\nK Au\n2 3\ndirect\n0.693948 0.693948 0.000000 K\n0.306052 0.306052 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.254359 0.000000 0.254359 Au\n0.745641 0.000000 0.745641 Au\n",
"nsites": 5,
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],
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"density": 7.818321568490297,
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"spacegroup": 71
},
{
"id": "mp-1198479",
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"structure_string": "Mn40 Si16\n1.0\n8.687913 0.000000 0.000000\n0.000000 8.687913 0.000000\n0.000000 0.000000 8.830056\nMn Si\n40 16\ndirect\n0.921328 0.324138 0.423320 Mn\n0.078672 0.675862 0.923320 Mn\n0.824138 0.578672 0.173320 Mn\n0.175862 0.421328 0.673320 Mn\n0.675862 0.078672 0.076680 Mn\n0.324138 0.921328 0.576680 Mn\n0.578672 0.824138 0.826680 Mn\n0.421328 0.175862 0.326680 Mn\n0.671515 0.268594 0.595841 Mn\n0.328485 0.731406 0.095841 Mn\n0.768594 0.828485 0.345841 Mn\n0.231406 0.171515 0.845841 Mn\n0.731406 0.328485 0.904159 Mn\n0.268594 0.671515 0.404159 Mn\n0.828485 0.768594 0.654159 Mn\n0.171515 0.231406 0.154159 Mn\n0.632507 0.367493 0.250000 Mn\n0.367493 0.632507 0.750000 Mn\n0.867493 0.867493 0.000000 Mn\n0.132507 0.132507 0.500000 Mn\n0.958746 0.041254 0.250000 Mn\n0.041254 0.958746 0.750000 Mn\n0.541254 0.541254 0.000000 Mn\n0.458746 0.458746 0.500000 Mn\n0.870271 0.045933 0.533479 Mn\n0.129729 0.954067 0.033479 Mn\n0.545933 0.629729 0.283479 Mn\n0.454067 0.370271 0.783479 Mn\n0.954067 0.129729 0.966521 Mn\n0.045933 0.870271 0.466521 Mn\n0.629729 0.545933 0.716521 Mn\n0.370271 0.454067 0.216521 Mn\n0.959255 0.223827 0.704991 Mn\n0.040745 0.776173 0.204991 Mn\n0.723827 0.540745 0.454991 Mn\n0.276173 0.459255 0.954991 Mn\n0.776173 0.040745 0.795009 Mn\n0.223827 0.959255 0.295009 Mn\n0.540745 0.723827 0.545009 Mn\n0.459255 0.276173 0.045009 Mn\n0.884196 0.474055 0.661423 Si\n0.115804 0.525945 0.161423 Si\n0.974055 0.615804 0.411423 Si\n0.025945 0.384196 0.911423 Si\n0.525945 0.115804 0.838577 Si\n0.474055 0.884196 0.338577 Si\n0.615804 0.974055 0.588577 Si\n0.384196 0.025945 0.088577 Si\n0.873166 0.296062 0.153429 Si\n0.126834 0.703938 0.653429 Si\n0.796062 0.626834 0.903429 Si\n0.203938 0.373166 0.403429 Si\n0.703938 0.126834 0.346571 Si\n0.296062 0.873166 0.846571 Si\n0.626834 0.796062 0.096571 Si\n0.373166 0.203938 0.596571 Si\n",
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"elements": [
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"density": 6.594632117765734,
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"formula_full": "Mn40 Si16",
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"spacegroup": 92
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{
"id": "mp-542387",
"created_at": "2022-09-04T14:40:37.670216Z",
"structure_string": "Na24 Tl4 Sb16\n1.0\n5.400292 7.541673 0.000000\n-5.400292 7.541673 0.000000\n0.000000 7.296640 16.236433\nNa Tl Sb\n24 4 16\ndirect\n0.529234 0.856370 0.946471 Na\n0.143630 0.470766 0.553529 Na\n0.470766 0.143630 0.053529 Na\n0.856370 0.529234 0.446471 Na\n0.943345 0.653255 0.900588 Na\n0.346745 0.056655 0.599412 Na\n0.056655 0.346745 0.099412 Na\n0.653255 0.943345 0.400588 Na\n0.784687 0.977399 0.738074 Na\n0.022601 0.215313 0.761926 Na\n0.215313 0.022601 0.261926 Na\n0.977399 0.784687 0.238074 Na\n0.493706 0.728981 0.765391 Na\n0.271019 0.506294 0.734609 Na\n0.506294 0.271019 0.234609 Na\n0.728981 0.493706 0.265391 Na\n0.157080 0.884462 0.922836 Na\n0.115538 0.842920 0.577164 Na\n0.842920 0.115538 0.077164 Na\n0.884462 0.157080 0.422836 Na\n0.717103 0.418607 0.908146 Na\n0.581393 0.282897 0.591854 Na\n0.282897 0.581393 0.091854 Na\n0.418607 0.717103 0.408146 Na\n0.558771 0.257199 0.830963 Tl\n0.742801 0.441229 0.669037 Tl\n0.441229 0.742801 0.169037 Tl\n0.257199 0.558771 0.330963 Tl\n0.296295 0.497249 0.927298 Sb\n0.502751 0.703705 0.572702 Sb\n0.703705 0.502751 0.072702 Sb\n0.497249 0.296295 0.427298 Sb\n0.796131 0.016177 0.928717 Sb\n0.983823 0.203869 0.571283 Sb\n0.203869 0.983823 0.071283 Sb\n0.016177 0.796131 0.428717 Sb\n0.383213 0.097409 0.770675 Sb\n0.902591 0.616787 0.729325 Sb\n0.616787 0.902591 0.229325 Sb\n0.097409 0.383213 0.270675 Sb\n0.854550 0.732328 0.085806 Sb\n0.267672 0.145450 0.414194 Sb\n0.145450 0.267672 0.914194 Sb\n0.732328 0.854550 0.585806 Sb\n",
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"spacegroup": 15
},
{
"id": "mp-9675",
"created_at": "2022-09-04T14:40:39.523288Z",
"structure_string": "Cs6 B2 P4\n1.0\n4.915089 4.985535 0.000000\n-4.915089 4.985535 0.000000\n0.000000 3.371095 9.324305\nCs B P\n6 2 4\ndirect\n0.342178 0.657822 0.250000 Cs\n0.657822 0.342178 0.750000 Cs\n0.152952 0.256446 0.021345 Cs\n0.743554 0.847048 0.478655 Cs\n0.847048 0.743554 0.978655 Cs\n0.256446 0.152952 0.521345 Cs\n0.712559 0.287441 0.250000 B\n0.287441 0.712559 0.750000 B\n0.833557 0.402692 0.350349 P\n0.597308 0.166443 0.149651 P\n0.402692 0.833557 0.850349 P\n0.166443 0.597308 0.649651 P\n",
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