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{
"id": "mp-1215061",
"created_at": "2022-09-04T14:43:41.522059Z",
"structure_string": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2\n1.0\n4.913552 -5.383477 0.000000\n4.913552 5.383477 0.000000\n0.000000 0.000000 21.343984\nBa Na Ti Mn Re Si H O F\n4 2 4 2 4 16 2 52 2\ndirect\n0.384476 0.560272 0.250000 Ba\n0.560272 0.384476 0.750000 Ba\n0.916325 0.983177 0.250000 Ba\n0.983177 0.916325 0.750000 Ba\n0.953866 0.953866 0.000000 Na\n0.953866 0.953866 0.500000 Na\n0.876801 0.499494 0.185811 Ti\n0.499494 0.876801 0.814189 Ti\n0.499494 0.876801 0.685811 Ti\n0.876801 0.499494 0.314189 Ti\n0.321765 0.321765 0.000000 Mn\n0.321765 0.321765 0.500000 Mn\n0.920595 0.460330 0.023869 Re\n0.460330 0.920595 0.976131 Re\n0.460330 0.920595 0.523869 Re\n0.920595 0.460330 0.476131 Re\n0.164100 0.208698 0.128581 Si\n0.208698 0.164100 0.871419 Si\n0.208698 0.164100 0.628581 Si\n0.164100 0.208698 0.371419 Si\n0.198718 0.790673 0.098079 Si\n0.790673 0.198718 0.901921 Si\n0.790673 0.198718 0.598079 Si\n0.198718 0.790673 0.401921 Si\n0.209626 0.575137 0.604464 Si\n0.575137 0.209626 0.395536 Si\n0.575137 0.209626 0.104464 Si\n0.209626 0.575137 0.895536 Si\n0.605900 0.818177 0.118226 Si\n0.818177 0.605900 0.881774 Si\n0.818177 0.605900 0.618226 Si\n0.605900 0.818177 0.381774 Si\n0.305439 0.918145 0.250000 H\n0.918145 0.305439 0.750000 H\n0.132674 0.493514 0.537178 O\n0.493514 0.132674 0.462822 O\n0.493514 0.132674 0.037178 O\n0.132674 0.493514 0.962822 O\n0.030237 0.626651 0.100010 O\n0.626651 0.030237 0.899990 O\n0.626651 0.030237 0.600010 O\n0.030237 0.626651 0.399990 O\n0.089442 0.269096 0.060205 O\n0.269096 0.089442 0.939795 O\n0.269096 0.089442 0.560205 O\n0.089442 0.269096 0.439795 O\n0.741514 0.375923 0.099546 O\n0.375923 0.741514 0.900454 O\n0.375923 0.741514 0.599546 O\n0.741514 0.375923 0.400454 O\n0.645441 0.035656 0.144630 O\n0.035656 0.645441 0.855370 O\n0.035656 0.645441 0.644630 O\n0.645441 0.035656 0.355370 O\n0.387609 0.738331 0.133191 O\n0.738331 0.387609 0.866809 O\n0.738331 0.387609 0.633191 O\n0.387609 0.738331 0.366809 O\n0.979933 0.126169 0.629652 O\n0.126169 0.979933 0.370348 O\n0.126169 0.979933 0.129652 O\n0.979933 0.126169 0.870348 O\n0.018847 0.631100 0.250000 O\n0.631100 0.018847 0.750000 O\n0.722264 0.385266 0.250000 O\n0.385266 0.722264 0.750000 O\n0.642953 0.829945 0.042723 O\n0.829945 0.642953 0.957277 O\n0.829945 0.642953 0.542723 O\n0.642953 0.829945 0.457277 O\n0.279763 0.386628 0.638383 O\n0.386628 0.279763 0.361617 O\n0.386628 0.279763 0.138383 O\n0.279763 0.386628 0.861617 O\n0.242979 0.827574 0.024669 O\n0.827574 0.242979 0.975331 O\n0.827574 0.242979 0.524669 O\n0.242979 0.827574 0.475331 O\n0.048526 0.299810 0.182919 O\n0.299810 0.048526 0.817081 O\n0.299810 0.048526 0.682919 O\n0.048526 0.299810 0.317081 O\n0.721705 0.704180 0.168051 O\n0.704180 0.721705 0.831949 O\n0.704180 0.721705 0.668051 O\n0.721705 0.704180 0.331949 O\n0.514910 0.514910 0.000000 F\n0.514910 0.514910 0.500000 F\n",
"nsites": 88,
"nelements": 9,
"elements": [
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"Na",
"Ti",
"Mn",
"Re",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ba-F-H-Mn-Na-O-Re-Si-Ti",
"density": 4.357013130121373,
"density_atomic": 0.07793252926967291,
"volume": 1129.1818811050034,
"volume_molar": 7.727377535972631,
"formula_full": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2",
"formula_reduced": "Ba2NaTi2MnRe2Si8HO26F",
"formula_anonymous": "ABCDE2F2G2H8I26",
"energy": -711.0358577100001,
"energy_per_atom": -8.079952928522728,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.69385771,
"band_gap": 0.2375999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.723000Z",
"spacegroup": 40
},
{
"id": "mp-1213447",
"created_at": "2022-09-04T14:46:38.302687Z",
"structure_string": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2\n1.0\n7.104738 0.000000 0.000000\n0.000000 5.406976 0.000000\n0.000000 1.546886 20.790678\nK Ba Na Ca Ti Fe Si O F\n1 1 1 1 4 8 8 38 2\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ca\n0.500000 0.522942 0.410055 Ti\n0.500000 0.477058 0.589945 Ti\n0.000000 0.978341 0.088966 Ti\n0.000000 0.021659 0.911034 Ti\n0.000000 0.279068 0.249739 Fe\n0.000000 0.720932 0.750262 Fe\n0.739317 0.733939 0.262269 Fe\n0.260683 0.266061 0.737731 Fe\n0.739317 0.266061 0.737731 Fe\n0.260683 0.733939 0.262269 Fe\n0.500000 0.753176 0.747748 Fe\n0.500000 0.246824 0.252252 Fe\n0.725270 0.460987 0.124713 Si\n0.274730 0.539013 0.875287 Si\n0.725270 0.539013 0.875287 Si\n0.274730 0.460987 0.124713 Si\n0.781673 0.957325 0.619170 Si\n0.218327 0.042675 0.380830 Si\n0.781673 0.042675 0.380830 Si\n0.218327 0.957325 0.619170 Si\n0.754277 0.417725 0.203944 O\n0.245723 0.582275 0.796056 O\n0.754277 0.582275 0.796056 O\n0.245723 0.417725 0.203944 O\n0.500000 0.500000 0.000000 O\n0.697346 0.725377 0.585151 O\n0.302654 0.274623 0.414849 O\n0.697346 0.274623 0.414849 O\n0.302654 0.725377 0.585151 O\n0.000000 0.000000 0.000000 O\n0.000000 0.580425 0.285269 O\n0.000000 0.419575 0.714731 O\n0.500000 0.460900 0.116583 O\n0.500000 0.539100 0.883417 O\n0.792051 0.921838 0.698497 O\n0.207949 0.078162 0.301503 O\n0.792051 0.078162 0.301503 O\n0.207949 0.921838 0.698497 O\n0.500000 0.502006 0.309315 O\n0.500000 0.497994 0.690685 O\n0.500000 0.916861 0.230673 O\n0.500000 0.083139 0.769327 O\n0.812768 0.720154 0.093884 O\n0.187232 0.279846 0.906116 O\n0.812768 0.279846 0.906116 O\n0.187232 0.720154 0.093884 O\n0.000000 0.021883 0.409508 O\n0.000000 0.978117 0.590492 O\n0.689721 0.780830 0.404848 O\n0.310279 0.219170 0.595152 O\n0.689721 0.219170 0.595152 O\n0.310279 0.780830 0.404848 O\n0.000000 0.000000 0.500000 O\n0.812552 0.239855 0.085566 O\n0.187448 0.760145 0.914434 O\n0.812552 0.760145 0.914434 O\n0.187448 0.239855 0.085566 O\n0.500000 0.500000 0.500000 O\n0.000000 0.996685 0.190202 F\n0.000000 0.003315 0.809798 F\n",
"nsites": 64,
"nelements": 9,
"elements": [
"K",
"Ba",
"Na",
"Ca",
"Ti",
"Fe",
"Si",
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"F"
],
"chemical_system": "Ba-Ca-F-Fe-K-Na-O-Si-Ti",
"density": 3.6350763449044896,
"density_atomic": 0.08013252223179203,
"volume": 798.6769693193114,
"volume_molar": 7.515226767204836,
"formula_full": "K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2",
"formula_reduced": "KBaNaCaTi4Fe8Si8(O19F)2",
"formula_anonymous": "ABCDE2F4G8H8I38",
"energy": -509.28300255,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -464.20500255,
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"is_magnetic": true,
"total_magnetization": 38.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.531000Z",
"spacegroup": 10
},
{
"id": "mp-1221604",
"created_at": "2022-09-04T14:45:41.731173Z",
"structure_string": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8\n1.0\n5.254078 0.035879 5.134837\n-5.237324 -7.217454 1.780202\n5.211671 -7.217452 -1.854034\nNa Ca Mn Al P H O F\n4 2 2 4 4 4 20 8\ndirect\n0.962640 0.621080 0.132620 Na\n0.962640 0.121080 0.632620 Na\n0.037360 0.878920 0.367380 Na\n0.037360 0.378920 0.867380 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.250000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.362370 0.079530 0.678758 P\n0.362370 0.579530 0.178758 P\n0.637630 0.420470 0.821242 P\n0.637630 0.920470 0.321242 P\n0.769291 0.271540 0.478694 H\n0.769291 0.771540 0.978694 H\n0.230709 0.228460 0.021306 H\n0.230709 0.728460 0.521306 H\n0.919308 0.817928 0.931100 O\n0.919308 0.317928 0.431100 O\n0.080692 0.682072 0.568900 O\n0.080692 0.182072 0.068900 O\n0.505106 0.512655 0.253731 O\n0.505106 0.012655 0.753731 O\n0.494894 0.987345 0.246269 O\n0.494894 0.487345 0.746269 O\n0.232766 0.945678 0.631583 O\n0.232766 0.445678 0.131583 O\n0.782093 0.378354 0.696158 O\n0.782093 0.878354 0.196158 O\n0.767234 0.554322 0.868417 O\n0.767234 0.054322 0.368417 O\n0.217907 0.121646 0.803842 O\n0.217907 0.621646 0.303842 O\n0.485534 0.236955 0.523126 O\n0.485534 0.736955 0.023126 O\n0.514466 0.263045 0.976874 O\n0.514466 0.763045 0.476874 O\n0.152108 0.151728 0.346509 F\n0.152108 0.651728 0.846509 F\n0.834792 0.089062 0.908022 F\n0.834792 0.589062 0.408022 F\n0.847892 0.348272 0.153491 F\n0.847892 0.848272 0.653491 F\n0.165208 0.410938 0.591978 F\n0.165208 0.910938 0.091978 F\n",
"nsites": 48,
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"elements": [
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"Mn",
"Al",
"P",
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"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Mn-Na-O-P",
"density": 3.1304746232350738,
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"volume": 525.0429745873569,
"volume_molar": 6.587255620862845,
"formula_full": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8",
"formula_reduced": "Na2CaMnAl2P2H2(O5F2)2",
"formula_anonymous": "ABC2D2E2F2G4H10",
"energy": -332.96917318,
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"updated_at": "2021-11-28T01:37:17.004000Z",
"spacegroup": 2
},
{
"id": "mp-1224604",
"created_at": "2022-09-04T14:40:06.428812Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48\n1.0\n10.117259 0.000000 0.000000\n3.542755 9.900338 0.000000\n3.520129 1.624428 9.775165\nK Na Li Ti Mn Fe Si O\n2 4 2 4 3 1 16 48\ndirect\n0.249821 0.431555 0.568097 K\n0.750285 0.567796 0.432047 K\n0.698032 0.051422 0.472524 Na\n0.802032 0.527435 0.948470 Na\n0.301974 0.948712 0.527181 Na\n0.198208 0.472459 0.051693 Na\n0.248818 0.926970 0.075446 Li\n0.750125 0.073116 0.926412 Li\n0.379646 0.143736 0.035408 Ti\n0.119678 0.965718 0.855815 Ti\n0.619780 0.855911 0.965267 Ti\n0.880967 0.033961 0.144286 Ti\n0.402003 0.655075 0.026661 Mn\n0.903764 0.026891 0.652691 Mn\n0.598003 0.345370 0.972950 Mn\n0.097011 0.971135 0.345814 Fe\n0.107478 0.706955 0.756307 Si\n0.392415 0.244056 0.293177 Si\n0.892677 0.292578 0.244254 Si\n0.607835 0.756059 0.706750 Si\n0.935594 0.742631 0.549891 Si\n0.564047 0.450194 0.257859 Si\n0.065391 0.255786 0.448834 Si\n0.435513 0.550323 0.742392 Si\n0.081173 0.251660 0.955870 Si\n0.418566 0.044328 0.748365 Si\n0.918672 0.748481 0.044359 Si\n0.581452 0.955825 0.251863 Si\n0.418034 0.750661 0.296333 Si\n0.080988 0.703854 0.251190 Si\n0.581301 0.250514 0.703166 Si\n0.919091 0.296204 0.749008 Si\n0.019884 0.667884 0.671866 O\n0.479501 0.328733 0.332672 O\n0.980046 0.332799 0.327785 O\n0.520122 0.671870 0.667494 O\n0.905185 0.129013 0.274049 O\n0.598215 0.726730 0.869175 O\n0.097865 0.869246 0.727014 O\n0.401948 0.273176 0.130902 O\n0.261004 0.812277 0.395981 O\n0.237065 0.602379 0.193131 O\n0.736765 0.192636 0.601154 O\n0.763457 0.398539 0.806502 O\n0.063061 0.869168 0.213174 O\n0.435900 0.788202 0.131435 O\n0.936150 0.130918 0.787857 O\n0.564159 0.212228 0.868376 O\n0.256365 0.072652 0.168343 O\n0.242949 0.832159 0.927534 O\n0.743324 0.926616 0.832249 O\n0.756953 0.168226 0.073813 O\n0.240988 0.268476 0.939995 O\n0.258614 0.060302 0.731578 O\n0.758733 0.731563 0.060693 O\n0.741558 0.939440 0.268375 O\n0.069304 0.092269 0.997229 O\n0.430605 0.002657 0.907743 O\n0.930390 0.907915 0.002993 O\n0.569477 0.997174 0.092501 O\n0.773606 0.712713 0.609762 O\n0.726234 0.389165 0.288280 O\n0.226720 0.287224 0.390085 O\n0.273575 0.610223 0.711829 O\n0.920157 0.903743 0.511988 O\n0.580792 0.486703 0.096634 O\n0.081182 0.094940 0.484123 O\n0.419069 0.513784 0.903558 O\n0.035925 0.658930 0.921726 O\n0.464673 0.078534 0.341282 O\n0.963514 0.340771 0.078726 O\n0.535854 0.921641 0.658866 O\n0.965300 0.672030 0.185669 O\n0.533969 0.814792 0.329265 O\n0.034820 0.328459 0.814377 O\n0.464955 0.185605 0.671407 O\n0.017855 0.658660 0.420528 O\n0.480994 0.581023 0.341017 O\n0.983439 0.338243 0.579644 O\n0.517407 0.420198 0.659235 O\n",
"nsites": 80,
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"elements": [
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"Li",
"Ti",
"Mn",
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],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.075605519502979,
"density_atomic": 0.08170582140782158,
"volume": 979.1224006021891,
"volume_molar": 7.370516147119365,
"formula_full": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48",
"formula_reduced": "K2Na4Li2Ti4Mn3Fe(SiO3)16",
"formula_anonymous": "AB2C2D3E4F4G16H48",
"energy": -646.02792316,
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"updated_at": "2021-11-28T01:34:46.680000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"formula_full": "Na1 Mg3 V3 Cr3 Si6 B3 H3 O31",
"formula_reduced": "NaMg3V3Cr3Si6B3H3O31",
"formula_anonymous": "AB3C3D3E3F3G6H31",
"energy": -426.11160007,
"energy_per_atom": -8.039841510754718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.71760007,
"band_gap": 1.4672,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.147000Z",
"spacegroup": 1
},
{
"id": "mp-746679",
"created_at": "2022-09-04T14:46:00.508995Z",
"structure_string": "Co2 P4 H48 C16 S8 N2 Cl2 O8\n1.0\n-7.330071 0.000000 0.000000\n-0.014855 -8.780676 0.000000\n1.607710 1.513787 16.686488\nCo P H C S N Cl O\n2 4 48 16 8 2 2 8\ndirect\n0.249519 0.822480 0.755476 Co\n0.750481 0.177520 0.244524 Co\n0.181474 0.672072 0.903121 P\n0.818526 0.327928 0.096879 P\n0.269202 0.770159 0.574247 P\n0.730798 0.229841 0.425753 P\n0.330731 0.949282 0.956431 H\n0.669269 0.050718 0.043569 H\n0.381438 0.918514 0.060331 H\n0.618562 0.081486 0.939669 H\n0.154532 0.972679 0.024097 H\n0.845468 0.027321 0.975903 H\n0.371577 0.390042 0.933362 H\n0.628423 0.609958 0.066638 H\n0.277029 0.451355 0.026043 H\n0.722971 0.548645 0.973957 H\n0.175059 0.294223 0.961799 H\n0.824941 0.705777 0.038201 H\n0.135775 0.453686 0.554965 H\n0.864225 0.546314 0.445035 H\n0.382819 0.456901 0.565547 H\n0.617181 0.543099 0.434453 H\n0.260449 0.400895 0.469743 H\n0.739551 0.599105 0.530257 H\n0.265308 0.125435 0.490687 H\n0.734692 0.874565 0.509313 H\n0.150787 0.089937 0.577357 H\n0.849213 0.910063 0.422643 H\n0.397092 0.080061 0.581515 H\n0.602908 0.919939 0.418485 H\n0.504989 0.704076 0.287402 H\n0.495011 0.295924 0.712598 H\n0.387083 0.523705 0.284859 H\n0.612917 0.476295 0.715141 H\n0.379707 0.661844 0.370239 H\n0.620293 0.338156 0.629761 H\n0.051918 0.655699 0.355342 H\n0.948082 0.344301 0.644658 H\n0.927275 0.693404 0.261500 H\n0.072725 0.306596 0.738500 H\n0.051874 0.517102 0.269713 H\n0.948126 0.482898 0.730287 H\n0.335543 0.937225 0.276323 H\n0.664457 0.062775 0.723677 H\n0.211307 0.895667 0.359019 H\n0.788693 0.104333 0.640981 H\n0.087263 0.931519 0.265268 H\n0.912737 0.068481 0.734732 H\n0.345129 0.746393 0.162066 H\n0.654871 0.253607 0.837934 H\n0.098044 0.752968 0.150403 H\n0.901956 0.247032 0.849597 H\n0.211534 0.572932 0.158003 H\n0.788466 0.427068 0.841997 H\n0.276514 0.907273 0.009134 C\n0.723486 0.092727 0.990866 C\n0.245459 0.404620 0.963587 C\n0.754541 0.595380 0.036413 C\n0.259376 0.475830 0.525426 C\n0.740624 0.524170 0.474574 C\n0.267951 0.059552 0.543137 C\n0.732049 0.940448 0.456863 C\n0.385016 0.645903 0.305177 C\n0.614984 0.354097 0.694823 C\n0.048529 0.639526 0.289917 C\n0.951471 0.360474 0.710083 C\n0.212328 0.883248 0.293555 C\n0.787672 0.116752 0.706445 C\n0.218107 0.695550 0.177226 C\n0.781893 0.304450 0.822774 C\n0.408650 0.668437 0.843171 S\n0.591350 0.331563 0.156829 S\n0.979012 0.774775 0.843464 S\n0.020988 0.225225 0.156536 S\n0.050830 0.770558 0.638804 S\n0.949170 0.229442 0.361196 S\n0.497449 0.777211 0.647007 S\n0.502551 0.222789 0.352993 S\n0.216077 0.715585 0.266538 N\n0.783923 0.284415 0.733462 N\n0.304356 0.077002 0.790542 Cl\n0.695644 0.922998 0.209458 Cl\n0.228521 0.746200 0.994385 O\n0.771479 0.253800 0.005615 O\n0.119587 0.504169 0.920874 O\n0.880413 0.495831 0.079126 O\n0.257430 0.631253 0.503245 O\n0.742570 0.368747 0.496755 O\n0.254565 0.900457 0.511809 O\n0.745435 0.099543 0.488191 O\n",
"nsites": 90,
"nelements": 8,
"elements": [
"Co",
"P",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-P-S",
"density": 1.4931794414243615,
"density_atomic": 0.08379950154026411,
"volume": 1073.9920685179334,
"volume_molar": 7.186368235265066,
"formula_full": "Co2 P4 H48 C16 S8 N2 Cl2 O8",
"formula_reduced": "CoP2H24C8S4NClO4",
"formula_anonymous": "ABCD2E4F4G8H24",
"energy": -484.73414062,
"energy_per_atom": -5.385934895777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.9881406200001,
"band_gap": 2.0123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.329000Z",
"spacegroup": 2
}
]
}