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{
"id": "mp-1197423",
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"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 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C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
"density_atomic": 0.08982641833864165,
"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1218.7082119,
"energy_per_atom": -5.440661660267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1216.2522119,
"band_gap": 2.619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1617628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-1199473",
"created_at": "2022-09-04T14:42:06.896442Z",
"structure_string": "Cs8 Si16 H144 C48 N8\n1.0\n13.422846 0.000000 0.000000\n0.000000 13.553988 0.000000\n0.000000 0.000000 16.189523\nCs Si H C N\n8 16 144 48 8\ndirect\n0.356872 0.007309 0.935808 Cs\n0.856872 0.492691 0.064192 Cs\n0.643128 0.507309 0.564192 Cs\n0.143128 0.992691 0.435808 Cs\n0.643128 0.992691 0.064192 Cs\n0.143128 0.507309 0.935808 Cs\n0.356872 0.492691 0.435808 Cs\n0.856872 0.007309 0.564192 Cs\n0.494249 0.246801 0.025398 Si\n0.994249 0.253199 0.974602 Si\n0.505751 0.746801 0.474602 Si\n0.005751 0.753199 0.525398 Si\n0.505751 0.753199 0.974602 Si\n0.005751 0.746801 0.025398 Si\n0.494249 0.253199 0.525398 Si\n0.994249 0.246801 0.474602 Si\n0.395859 0.128609 0.165113 Si\n0.895859 0.371391 0.834887 Si\n0.604141 0.628609 0.334887 Si\n0.104141 0.871391 0.665113 Si\n0.604141 0.871391 0.834887 Si\n0.104141 0.628609 0.165113 Si\n0.395859 0.371391 0.665113 Si\n0.895859 0.128609 0.334887 Si\n0.579797 0.284873 0.892128 H\n0.079797 0.215127 0.107872 H\n0.420203 0.784873 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{
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},
{
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"created_at": "2022-09-04T14:43:14.995889Z",
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{
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{
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"nsites": 224,
"nelements": 4,
"elements": [
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"P",
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"chemical_system": "Mg-Na-O-P",
"density": 2.51202267951141,
"density_atomic": 0.07451816267098076,
"volume": 3005.9785691311904,
"volume_molar": 8.081440207522956,
"formula_full": "Na16 Mg16 P48 O144",
"formula_reduced": "NaMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1644.33901102,
"energy_per_atom": -7.340799156339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1545.41101102,
"band_gap": 5.4755,
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"is_magnetic": false,
"total_magnetization": 0.0012755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.365000Z",
"spacegroup": 205
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
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0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
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}