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{
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"results": [
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
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"elements": [
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"Pr",
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"Ru",
"O"
],
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"density": 6.1399052601035695,
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"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
"energy_per_atom": -7.544506048571428,
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"energy_uncorrected": -145.67862702,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.180000Z",
"spacegroup": 1
},
{
"id": "mp-1218654",
"created_at": "2022-09-04T14:40:43.900229Z",
"structure_string": "Sr1 Ca3 Al6 Si6 H2 O26\n1.0\n5.640688 0.000000 0.000000\n0.000000 8.951497 0.000000\n0.000000 4.380434 9.377640\nSr Ca Al Si H O\n1 3 6 6 2 26\ndirect\n0.000000 0.407150 0.420196 Sr\n0.500000 0.766894 0.840320 Ca\n0.000000 0.232307 0.160019 Ca\n0.500000 0.605899 0.586259 Ca\n0.000000 0.283124 0.781359 Al\n0.500000 0.716026 0.221259 Al\n0.749874 0.999609 0.000125 Al\n0.250126 0.999609 0.000125 Al\n0.749753 0.999827 0.499695 Al\n0.250247 0.999827 0.499695 Al\n0.500000 0.178066 0.689681 Si\n0.000000 0.822674 0.311364 Si\n0.500000 0.336261 0.953883 Si\n0.000000 0.664436 0.043596 Si\n0.000000 0.678589 0.722206 Si\n0.500000 0.320565 0.275587 Si\n0.000000 0.046472 0.679645 H\n0.500000 0.951874 0.321846 H\n0.000000 0.072245 0.576884 O\n0.500000 0.923160 0.425142 O\n0.761335 0.785504 0.648296 O\n0.263789 0.211045 0.349212 O\n0.736211 0.211045 0.349212 O\n0.238665 0.785504 0.648296 O\n0.000000 0.660104 0.886356 O\n0.500000 0.345183 0.109343 O\n0.748118 0.234652 0.953188 O\n0.247697 0.765113 0.046777 O\n0.752303 0.765113 0.046777 O\n0.251882 0.234652 0.953188 O\n0.500000 0.056859 0.602961 O\n0.000000 0.943091 0.397728 O\n0.500000 0.034278 0.859268 O\n0.000000 0.964501 0.141393 O\n0.735876 0.295593 0.657070 O\n0.237332 0.705074 0.345855 O\n0.762668 0.705074 0.345855 O\n0.264124 0.295593 0.657070 O\n0.000000 0.505500 0.710112 O\n0.500000 0.493410 0.289378 O\n0.000000 0.052877 0.870419 O\n0.500000 0.946409 0.130115 O\n0.500000 0.518181 0.829942 O\n0.000000 0.481031 0.163300 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si-Sr",
"density": 3.3535300128653125,
"density_atomic": 0.0929247435038224,
"volume": 473.5014414991642,
"volume_molar": 6.480664388115619,
"formula_full": "Sr1 Ca3 Al6 Si6 H2 O26",
"formula_reduced": "SrCa3Al6Si6(HO13)2",
"formula_anonymous": "AB2C3D6E6F26",
"energy": -342.28599572,
"energy_per_atom": -7.779227175454546,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -324.42399572,
"band_gap": 4.9056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.834000Z",
"spacegroup": 6
},
{
"id": "mp-24280",
"created_at": "2022-09-04T14:42:18.251583Z",
"structure_string": "Ga1 H36 C12 S6 I3 O6\n1.0\n8.695983 -5.543966 0.000000\n8.695983 5.543966 0.000000\n5.161529 0.000000 8.928287\nGa H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Ga\n0.773461 0.444477 0.243321 H\n0.444477 0.243321 0.773461 H\n0.243321 0.773461 0.444477 H\n0.226539 0.555523 0.756679 H\n0.555523 0.756679 0.226539 H\n0.756679 0.226539 0.555523 H\n0.968430 0.349733 0.168857 H\n0.349733 0.168857 0.968430 H\n0.168857 0.968430 0.349733 H\n0.031570 0.650267 0.831143 H\n0.650267 0.831143 0.031570 H\n0.831143 0.031570 0.650267 H\n0.858402 0.487336 0.041750 H\n0.487336 0.041750 0.858402 H\n0.041750 0.858402 0.487336 H\n0.707262 0.898811 0.414354 H\n0.141598 0.512664 0.958250 H\n0.958250 0.141598 0.512664 H\n0.585646 0.292738 0.101189 H\n0.292738 0.101189 0.585646 H\n0.101189 0.585646 0.292738 H\n0.414354 0.707262 0.898811 H\n0.998254 0.343769 0.544675 H\n0.544675 0.998254 0.343769 H\n0.343769 0.544675 0.998254 H\n0.001746 0.656231 0.455325 H\n0.455325 0.001746 0.656231 H\n0.656231 0.455325 0.001746 H\n0.799637 0.443578 0.585358 H\n0.585358 0.799637 0.443578 H\n0.443578 0.585358 0.799637 H\n0.200363 0.556422 0.414642 H\n0.414642 0.200363 0.556422 H\n0.556422 0.414642 0.200363 H\n0.898811 0.414354 0.707262 H\n0.512664 0.958250 0.141598 H\n0.632671 0.366638 0.107783 C\n0.366638 0.107783 0.632671 C\n0.107783 0.632671 0.366638 C\n0.367329 0.633362 0.892217 C\n0.849811 0.142384 0.599800 C\n0.599800 0.849811 0.142384 C\n0.142384 0.599800 0.849811 C\n0.150189 0.857616 0.400200 C\n0.892217 0.367329 0.633362 C\n0.857616 0.400200 0.150189 C\n0.633362 0.892217 0.367329 C\n0.400200 0.150189 0.857616 C\n0.803470 0.254724 0.154839 S\n0.254724 0.154839 0.803470 S\n0.154839 0.803470 0.254724 S\n0.196530 0.745276 0.845161 S\n0.745276 0.845161 0.196530 S\n0.845161 0.196530 0.745276 S\n0.500000 0.500000 0.500000 I\n0.751648 0.751648 0.751648 I\n0.248353 0.248353 0.248353 I\n0.916166 0.210875 0.010438 O\n0.210875 0.010438 0.916166 O\n0.989562 0.083834 0.789125 O\n0.083834 0.789125 0.989562 O\n0.789125 0.989562 0.083834 O\n0.010438 0.916166 0.210875 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ga",
"H",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-Ga-H-I-O-S",
"density": 1.7731245367714992,
"density_atomic": 0.0743434302549949,
"volume": 860.8696125600155,
"volume_molar": 8.100434348192309,
"formula_full": "Ga1 H36 C12 S6 I3 O6",
"formula_reduced": "GaH36C12S6(IO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -320.30710731,
"energy_per_atom": -5.00479855171875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -315.04810731,
"band_gap": 3.0307,
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"total_magnetization": 0.0002445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.951000Z",
"spacegroup": 148
},
{
"id": "mp-1234634",
"created_at": "2022-09-04T14:42:18.436360Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.004094 -0.528658 -1.533006\n-2.398970 7.315005 0.009150\n0.356480 0.151629 5.302570\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.186875 0.660857 0.177868 Al\n0.813125 0.339143 0.822132 Al\n0.173523 0.548435 0.708729 H\n0.826477 0.451565 0.291271 H\n0.261175 0.900686 0.873457 H\n0.738825 0.099314 0.126543 H\n0.803032 0.877176 0.662672 Pb\n0.196968 0.122824 0.337328 Pb\n0.154515 0.487069 0.871509 O\n0.845485 0.512931 0.128491 O\n0.146237 0.852412 0.985184 O\n0.853763 0.147588 0.014816 O\n0.244194 0.799196 0.469571 F\n0.755806 0.200804 0.530430 F\n0.228086 0.476011 0.372509 F\n0.771914 0.523989 0.627491 F\n0.511522 0.735512 0.166771 F\n0.488478 0.264488 0.833229 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.8560985088718684,
"density_atomic": 0.08235483438059611,
"volume": 230.70898196690018,
"volume_molar": 7.312431389478813,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.22206285,
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"band_gap": 1.0779000000000003,
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"updated_at": "2021-11-28T01:35:44.777000Z",
"spacegroup": 2
},
{
"id": "mp-1217853",
"created_at": "2022-09-04T14:40:41.665327Z",
"structure_string": "Sr1 Zr1 Cd1 H8 C8 O22\n1.0\n8.038961 4.390708 0.000000\n-8.038961 4.390708 0.000000\n0.000000 4.367226 8.074617\nSr Zr Cd H C O\n1 1 1 8 8 22\ndirect\n0.498783 0.501217 0.000000 Sr\n0.250281 0.749719 0.500000 Zr\n0.999827 0.000173 0.000000 Cd\n0.485992 0.268422 0.780502 H\n0.051668 0.269534 0.217881 H\n0.730466 0.948332 0.782119 H\n0.731578 0.514008 0.219498 H\n0.712252 0.425471 0.713254 H\n0.140666 0.427325 0.286050 H\n0.572675 0.859334 0.713950 H\n0.574529 0.287748 0.286746 H\n0.214078 0.444673 0.770125 C\n0.215277 0.984136 0.230236 C\n0.555327 0.785922 0.229875 C\n0.015864 0.784723 0.769764 C\n0.049705 0.324740 0.723426 C\n0.049589 0.773462 0.275215 C\n0.675260 0.950295 0.276574 C\n0.226538 0.950411 0.724785 C\n0.237556 0.362663 0.879993 O\n0.241128 0.117497 0.122329 O\n0.637337 0.762444 0.120007 O\n0.882503 0.758872 0.877671 O\n0.749021 0.250979 0.500000 O\n0.940304 0.144338 0.795753 O\n0.942872 0.736542 0.201460 O\n0.855662 0.059696 0.204247 O\n0.263458 0.057128 0.798540 O\n0.588170 0.384425 0.785522 O\n0.172580 0.381273 0.208201 O\n0.618727 0.827420 0.791799 O\n0.615575 0.411830 0.214478 O\n0.314880 0.627482 0.688405 O\n0.316652 0.002950 0.311777 O\n0.372518 0.685120 0.311595 O\n0.997050 0.683348 0.688223 O\n0.039686 0.425745 0.611648 O\n0.038334 0.651910 0.387838 O\n0.574255 0.960314 0.388352 O\n0.348090 0.961666 0.612162 O\n0.500287 0.499713 0.500000 O\n",
"nsites": 41,
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"elements": [
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"Zr",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O-Sr-Zr",
"density": 2.177261082828681,
"density_atomic": 0.07192791175204734,
"volume": 570.0151582508995,
"volume_molar": 8.372467117855102,
"formula_full": "Sr1 Zr1 Cd1 H8 C8 O22",
"formula_reduced": "SrZrCdH8(C4O11)2",
"formula_anonymous": "ABCD8E8F22",
"energy": -285.11959576,
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"updated_at": "2021-11-28T01:35:08.227000Z",
"spacegroup": 5
},
{
"id": "mp-1180863",
"created_at": "2022-09-04T14:42:21.403809Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n8.779451 6.198955 0.000000\n-8.779451 6.198955 0.000000\n0.000000 0.000000 9.397218\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.267915 0.267915 0.714486 Mn\n0.732085 0.732085 0.285514 Mn\n0.232085 0.232085 0.214486 Mn\n0.767915 0.767915 0.785514 Mn\n0.987416 0.324320 0.910770 H\n0.675680 0.012584 0.089230 H\n0.175680 0.512584 0.410770 H\n0.487416 0.824320 0.589230 H\n0.012584 0.675680 0.089230 H\n0.324320 0.987416 0.910770 H\n0.824320 0.487416 0.589230 H\n0.512584 0.175680 0.410770 H\n0.819980 0.311734 0.870954 H\n0.688266 0.180020 0.129046 H\n0.188266 0.680020 0.370954 H\n0.319980 0.811734 0.629046 H\n0.180020 0.688266 0.129046 H\n0.311734 0.819980 0.870954 H\n0.811734 0.319980 0.629046 H\n0.680020 0.188266 0.370954 H\n0.139472 0.615621 0.545113 H\n0.384379 0.860528 0.454887 H\n0.884379 0.360528 0.045113 H\n0.639472 0.115621 0.954887 H\n0.860528 0.384379 0.454887 H\n0.615621 0.139472 0.545113 H\n0.115621 0.639472 0.954887 H\n0.360528 0.884379 0.045113 H\n0.987705 0.155126 0.659433 H\n0.844874 0.012295 0.340567 H\n0.344874 0.512295 0.159433 H\n0.487705 0.655126 0.840567 H\n0.012295 0.844874 0.340567 H\n0.155126 0.987705 0.659433 H\n0.655126 0.487705 0.840567 H\n0.512295 0.344874 0.159433 H\n0.253885 0.442448 0.033010 H\n0.557552 0.746115 0.966990 H\n0.057552 0.246115 0.533010 H\n0.753885 0.942448 0.466990 H\n0.746115 0.557552 0.966990 H\n0.442448 0.253885 0.033010 H\n0.942448 0.753885 0.466990 H\n0.246115 0.057552 0.533010 H\n0.349872 0.598510 0.583249 H\n0.401490 0.650128 0.416751 H\n0.901490 0.150128 0.083249 H\n0.849872 0.098510 0.916751 H\n0.650128 0.401490 0.416751 H\n0.598510 0.349872 0.583249 H\n0.098510 0.849872 0.916751 H\n0.150128 0.901490 0.083249 H\n0.887059 0.299261 0.952951 C\n0.700739 0.112941 0.047049 C\n0.200739 0.612941 0.452951 C\n0.387059 0.799261 0.547049 C\n0.112941 0.700739 0.047049 C\n0.299261 0.887059 0.952951 C\n0.799261 0.387059 0.547049 C\n0.612941 0.200739 0.452951 C\n0.341008 0.658992 0.500000 N\n0.841008 0.158992 0.000000 N\n0.658992 0.341008 0.500000 N\n0.158992 0.841008 0.000000 N\n0.165796 0.165796 0.952383 Cl\n0.834204 0.834204 0.047617 Cl\n0.334204 0.334204 0.452383 Cl\n0.665796 0.665796 0.547617 Cl\n0.291293 0.502889 0.790962 Cl\n0.497111 0.708707 0.209038 Cl\n0.997111 0.208707 0.290962 Cl\n0.791293 0.002889 0.709038 Cl\n0.708707 0.497111 0.209038 Cl\n0.502889 0.291293 0.790962 Cl\n0.002889 0.791293 0.709038 Cl\n0.208707 0.997111 0.290962 Cl\n0.262423 0.439451 0.136963 O\n0.560549 0.737577 0.863037 O\n0.060549 0.237577 0.636963 O\n0.762423 0.939451 0.363037 O\n0.737577 0.560549 0.863037 O\n0.439451 0.262423 0.136963 O\n0.939451 0.762423 0.363037 O\n0.237577 0.060549 0.636963 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.5806977082537348,
"density_atomic": 0.08212287510547438,
"volume": 1022.8575155474616,
"volume_molar": 7.333085638155598,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -439.6685382,
"energy_per_atom": -5.234149264285715,
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"energy_uncorrected": -418.6885382,
"band_gap": 3.9702,
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"updated_at": "2021-11-28T01:35:47.500000Z",
"spacegroup": 64
},
{
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"id": "mp-1202315",
"created_at": "2022-09-04T14:42:22.519132Z",
"structure_string": "Ti2 Si14 H84 C28 Cl4 O4\n1.0\n18.594539 0.000000 0.000000\n0.000000 9.773574 0.000000\n0.000000 2.032197 10.233890\nTi Si H C Cl O\n2 14 84 28 4 4\ndirect\n0.734761 0.347608 0.405960 Ti\n0.234761 0.652392 0.594040 Ti\n0.755761 0.252518 0.116835 Si\n0.255761 0.747482 0.883165 Si\n0.891838 0.177172 0.419732 Si\n0.391838 0.822828 0.580268 Si\n0.765864 0.466010 0.957666 Si\n0.265864 0.533990 0.042334 Si\n0.868188 0.139284 0.198861 Si\n0.368188 0.860716 0.801139 Si\n0.993390 0.327259 0.435344 Si\n0.493390 0.672741 0.564656 Si\n0.664345 0.099035 0.059496 Si\n0.164345 0.900965 0.940504 Si\n0.882294 0.970549 0.589101 Si\n0.382294 0.029451 0.410899 Si\n0.680395 0.659161 0.877516 H\n0.180395 0.340839 0.122484 H\n0.632360 0.502160 0.936677 H\n0.132360 0.497840 0.063323 H\n0.670361 0.598617 0.048846 H\n0.170361 0.401383 0.951154 H\n0.832350 0.363240 0.790661 H\n0.332350 0.636760 0.209339 H\n0.738145 0.370326 0.757804 H\n0.238145 0.629674 0.242196 H\n0.791036 0.524043 0.719219 H\n0.291036 0.475957 0.280781 H\n0.833235 0.687897 0.935423 H\n0.333235 0.312103 0.064577 H\n0.834414 0.598432 0.100663 H\n0.334414 0.401568 0.899337 H\n0.892761 0.544738 0.983683 H\n0.392761 0.455262 0.016317 H\n0.934686 0.186766 0.986659 H\n0.434686 0.813234 0.013341 H\n0.952301 0.321366 0.075824 H\n0.452301 0.678634 0.924176 H\n0.995699 0.156649 0.120068 H\n0.495699 0.843351 0.879932 H\n0.916462 0.896665 0.233324 H\n0.416462 0.103335 0.766676 H\n0.822189 0.892266 0.263115 H\n0.322189 0.107734 0.736885 H\n0.855553 0.926536 0.099965 H\n0.355553 0.073464 0.900035 H\n0.025604 0.568820 0.328152 H\n0.525604 0.431180 0.671848 H\n0.985843 0.478952 0.212689 H\n0.485843 0.521048 0.787311 H\n0.930799 0.544471 0.327274 H\n0.430799 0.455529 0.672726 H\n0.043256 0.447477 0.604738 H\n0.543257 0.552523 0.395262 H\n0.948634 0.425047 0.624986 H\n0.448634 0.574953 0.375014 H\n0.008005 0.281975 0.678957 H\n0.508005 0.718025 0.321043 H\n0.084835 0.136892 0.470032 H\n0.584835 0.863108 0.529968 H\n0.079728 0.217704 0.301846 H\n0.579728 0.782296 0.698154 H\n0.125657 0.302060 0.415053 H\n0.625657 0.697940 0.584947 H\n0.651446 0.953177 0.890534 H\n0.151446 0.046823 0.109466 H\n0.716207 0.086311 0.841217 H\n0.216207 0.913689 0.158783 H\n0.739356 0.934954 0.959332 H\n0.239356 0.065046 0.040668 H\n0.560937 0.261432 0.071233 H\n0.060937 0.738568 0.928767 H\n0.586933 0.264993 0.905808 H\n0.086933 0.735007 0.094192 H\n0.535954 0.122952 0.992005 H\n0.035954 0.877048 0.007995 H\n0.598448 0.894959 0.185607 H\n0.098448 0.105041 0.814393 H\n0.687794 0.900039 0.244627 H\n0.187794 0.099961 0.755373 H\n0.621550 0.015237 0.287509 H\n0.121550 0.984763 0.712491 H\n0.956237 0.050094 0.761782 H\n0.456237 0.949906 0.238218 H\n0.864474 0.100811 0.771637 H\n0.364474 0.899189 0.228363 H\n0.890964 0.925154 0.832098 H\n0.390964 0.074846 0.167902 H\n0.779587 0.814531 0.672148 H\n0.279587 0.185469 0.327852 H\n0.748242 0.983672 0.600561 H\n0.248242 0.016328 0.399439 H\n0.775390 0.864988 0.499531 H\n0.275390 0.135012 0.500469 H\n0.934195 0.785940 0.480371 H\n0.434195 0.214060 0.519629 H\n0.002843 0.865338 0.560050 H\n0.502843 0.134662 0.439950 H\n0.943321 0.742691 0.653086 H\n0.443321 0.257309 0.346914 H\n0.678584 0.564991 0.955402 C\n0.178584 0.435009 0.044598 C\n0.783538 0.426306 0.791055 C\n0.283538 0.573694 0.208945 C\n0.838930 0.584101 0.999230 C\n0.338930 0.415899 0.000770 C\n0.944982 0.208944 0.084618 C\n0.444982 0.791056 0.915382 C\n0.864657 0.945098 0.199547 C\n0.364657 0.054902 0.800453 C\n0.982648 0.495537 0.313480 C\n0.482648 0.504463 0.686520 C\n0.998413 0.373822 0.602458 C\n0.498413 0.626178 0.397542 C\n0.078793 0.236884 0.402168 C\n0.578793 0.763116 0.597832 C\n0.696472 0.010239 0.925118 C\n0.196472 0.989761 0.074882 C\n0.579315 0.197723 0.001777 C\n0.079315 0.802277 0.998223 C\n0.641158 0.964694 0.208924 C\n0.141158 0.035306 0.791076 C\n0.900261 0.017166 0.753912 C\n0.400261 0.982834 0.246088 C\n0.787380 0.902828 0.589617 C\n0.287380 0.097172 0.410383 C\n0.947025 0.828791 0.567432 C\n0.447025 0.171209 0.432568 C\n0.737856 0.580618 0.389085 Cl\n0.237856 0.419382 0.610915 Cl\n0.647284 0.260822 0.548479 Cl\n0.147284 0.739178 0.451521 Cl\n0.719183 0.308076 0.249479 O\n0.219183 0.691924 0.750521 O\n0.819417 0.272661 0.456543 O\n0.319417 0.727339 0.543457 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 0.9961385600739311,
"density_atomic": 0.07312389940323359,
"volume": 1859.857052344038,
"volume_molar": 8.235530119628297,
"formula_full": "Ti2 Si14 H84 C28 Cl4 O4",
"formula_reduced": "TiSi7H42C14(ClO)2",
"formula_anonymous": "AB2C2D7E14F42",
"energy": -713.50807434,
"energy_per_atom": -5.2463828995588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -710.76007434,
"band_gap": 2.4531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.363000Z",
"spacegroup": 4
}
]
}