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{
"id": "mp-757048",
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"structure_string": "Li3 Ti3 Si6 O18\n1.0\n7.051857 0.000000 0.000000\n1.664493 7.192076 0.000000\n3.468607 0.341112 6.595856\nLi Ti Si O\n3 3 6 18\ndirect\n0.578291 0.793132 0.744024 Li\n0.500000 0.500000 0.500000 Li\n0.421709 0.206868 0.255976 Li\n0.051946 0.772452 0.740319 Ti\n0.000000 0.500000 0.500000 Ti\n0.948054 0.227548 0.259681 Ti\n0.756521 0.838526 0.283430 Si\n0.323131 0.831311 0.244660 Si\n0.794638 0.395047 0.976029 Si\n0.205362 0.604953 0.023971 Si\n0.676869 0.168689 0.755340 Si\n0.243479 0.161474 0.716570 Si\n0.798677 0.955663 0.759628 O\n0.248969 0.949375 0.684151 O\n0.556199 0.839238 0.230991 O\n0.976713 0.761922 0.070301 O\n0.749261 0.692025 0.472273 O\n0.851013 0.567381 0.806593 O\n0.188029 0.701994 0.445614 O\n0.287941 0.573140 0.787705 O\n0.373126 0.717986 0.044999 O\n0.626874 0.282014 0.955001 O\n0.712059 0.426860 0.212295 O\n0.811971 0.298006 0.554386 O\n0.148987 0.432619 0.193407 O\n0.250739 0.307975 0.527727 O\n0.023287 0.238078 0.929699 O\n0.443801 0.160762 0.769009 O\n0.751031 0.050625 0.315849 O\n0.201323 0.044337 0.240372 O\n",
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"formula_full": "Li3 Ti3 Si6 O18",
"formula_reduced": "LiTi(SiO3)2",
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"spacegroup": 2
},
{
"id": "mp-757047",
"created_at": "2022-09-04T14:41:01.620069Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n8.810761 0.000000 0.000000\n0.000000 7.005752 0.000000\n0.000000 0.070033 7.769390\nLi Sn P O\n2 2 8 24\ndirect\n0.624687 0.295638 0.639379 Li\n0.124687 0.704362 0.360621 Li\n0.287993 0.237938 0.227434 Sn\n0.787993 0.762062 0.772566 Sn\n0.100485 0.993299 0.593767 P\n0.818249 0.084819 0.113491 P\n0.992588 0.399963 0.585262 P\n0.626830 0.443490 0.094086 P\n0.126830 0.556510 0.905914 P\n0.492588 0.600037 0.414738 P\n0.318249 0.915181 0.886509 P\n0.600485 0.006701 0.406233 P\n0.181119 0.013861 0.776362 O\n0.791545 0.020098 0.929157 O\n0.206826 0.992234 0.441988 O\n0.965124 0.055900 0.200508 O\n0.992484 0.172699 0.600137 O\n0.499228 0.182481 0.406293 O\n0.774123 0.311557 0.113840 O\n0.484809 0.326606 0.065597 O\n0.039660 0.458706 0.408848 O\n0.155674 0.404068 0.039162 O\n0.125292 0.458243 0.719289 O\n0.837785 0.455043 0.655359 O\n0.337785 0.544957 0.344641 O\n0.625292 0.541757 0.280711 O\n0.655674 0.595932 0.960838 O\n0.539660 0.541294 0.591152 O\n0.984809 0.673394 0.934403 O\n0.274123 0.688443 0.886160 O\n0.999228 0.817519 0.593707 O\n0.492484 0.827301 0.399863 O\n0.465124 0.944100 0.799492 O\n0.706826 0.007766 0.558012 O\n0.291545 0.979902 0.070843 O\n0.681119 0.986139 0.223638 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-O-P-Sn",
"density": 3.0576861835439098,
"density_atomic": 0.07506671278543917,
"volume": 479.57341761984003,
"volume_molar": 8.022385071280391,
"formula_full": "Li2 Sn2 P8 O24",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.17573145,
"energy_per_atom": -7.2826592069444445,
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"updated_at": "2021-11-28T01:35:12.820000Z",
"spacegroup": 4
},
{
"id": "mp-757046",
"created_at": "2022-09-04T14:44:55.473365Z",
"structure_string": "Li12 Mn4 B4 P4 O28\n1.0\n0.252101 0.000080 5.006314\n8.299908 -0.000223 0.456527\n-0.000376 13.396167 0.000236\nLi Mn B P O\n12 4 4 4 28\ndirect\n0.771561 0.098541 0.125014 Li\n0.771437 0.098574 0.625006 Li\n0.228291 0.901458 0.374990 Li\n0.228441 0.901368 0.875012 Li\n0.252132 0.242748 0.003202 Li\n0.251712 0.242680 0.503099 Li\n0.251725 0.242505 0.246955 Li\n0.252088 0.242817 0.746838 Li\n0.748162 0.757467 0.253040 Li\n0.747875 0.757172 0.753200 Li\n0.747790 0.757231 0.496786 Li\n0.748062 0.757187 0.996826 Li\n0.781766 0.325874 0.875003 Mn\n0.217781 0.674009 0.624900 Mn\n0.782143 0.325981 0.374875 Mn\n0.217985 0.673953 0.125096 Mn\n0.699321 0.044395 0.374988 B\n0.699585 0.044309 0.875009 B\n0.300709 0.955634 0.125034 B\n0.300576 0.955754 0.624974 B\n0.749037 0.414773 0.125033 P\n0.748939 0.414839 0.625026 P\n0.250995 0.585253 0.375000 P\n0.251172 0.585164 0.874981 P\n0.370561 0.107833 0.125020 O\n0.370504 0.107909 0.624961 O\n0.629413 0.892232 0.374971 O\n0.629437 0.892165 0.875035 O\n0.958502 0.091751 0.374968 O\n0.958672 0.091611 0.874974 O\n0.041577 0.908251 0.125071 O\n0.041453 0.908410 0.624992 O\n0.505578 0.181568 0.374995 O\n0.505673 0.181469 0.875013 O\n0.494528 0.818487 0.125037 O\n0.494365 0.818540 0.624933 O\n0.438222 0.458435 0.124992 O\n0.438005 0.458545 0.625017 O\n0.561878 0.541548 0.375038 O\n0.562128 0.541542 0.875008 O\n0.124496 0.422943 0.374907 O\n0.124733 0.422815 0.874889 O\n0.875530 0.577032 0.125145 O\n0.875356 0.577157 0.625104 O\n0.836979 0.306462 0.034394 O\n0.836778 0.306529 0.534362 O\n0.836747 0.306294 0.215566 O\n0.836660 0.306339 0.715538 O\n0.163189 0.693757 0.284473 O\n0.163416 0.693689 0.784458 O\n0.163015 0.693569 0.465603 O\n0.163322 0.693433 0.965652 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Mn",
"B",
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"O"
],
"chemical_system": "B-Li-Mn-O-P",
"density": 2.746649050508915,
"density_atomic": 0.09367765456160415,
"volume": 555.0950249912997,
"volume_molar": 6.428577645525624,
"formula_full": "Li12 Mn4 B4 P4 O28",
"formula_reduced": "Li3MnBPO7",
"formula_anonymous": "ABCD3E7",
"energy": -378.9295161,
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"energy_uncorrected": -353.0215161,
"band_gap": 1.1598000000000002,
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"is_magnetic": true,
"total_magnetization": 3.04e-05,
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"updated_at": "2021-11-28T01:36:45.774000Z",
"spacegroup": 11
},
{
"id": "mp-757045",
"created_at": "2022-09-04T14:42:57.392179Z",
"structure_string": "Ti3 Nb1 Cu3 O12\n1.0\n3.730106 -5.293337 0.000000\n3.730106 5.293337 0.000000\n-3.781589 0.000000 5.256680\nTi Nb Cu O\n3 1 3 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.820056 0.133594 0.313405 O\n0.491886 0.312007 0.175743 O\n0.866406 0.686595 0.179944 O\n0.686595 0.179944 0.866406 O\n0.312007 0.175743 0.491886 O\n0.824257 0.508114 0.687993 O\n0.175743 0.491886 0.312007 O\n0.313405 0.820056 0.133594 O\n0.687993 0.824257 0.508114 O\n0.133594 0.313405 0.820056 O\n0.508114 0.687993 0.824257 O\n0.179944 0.866406 0.686595 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 207.58322438934675,
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"formula_full": "Ti3 Nb1 Cu3 O12",
"formula_reduced": "Ti3Nb(CuO4)3",
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"energy": -152.1526959,
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"updated_at": "2021-11-28T01:35:58.017000Z",
"spacegroup": 148
},
{
"id": "mp-757044",
"created_at": "2022-09-04T14:40:31.078893Z",
"structure_string": "Mn3 Ni1 O8\n1.0\n4.934081 -2.894106 0.000000\n4.934081 2.894106 0.000000\n3.236532 0.000000 4.716552\nMn Ni O\n3 1 8\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Ni\n0.766704 0.766704 0.206232 O\n0.206232 0.766704 0.766704 O\n0.766704 0.206232 0.766704 O\n0.762661 0.762661 0.762661 O\n0.237339 0.237339 0.237339 O\n0.233296 0.793768 0.233296 O\n0.793768 0.233296 0.233296 O\n0.233296 0.233296 0.793768 O\n",
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"elements": [
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],
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"density": 4.333137546860845,
"density_atomic": 0.08908527297344039,
"volume": 134.7023991673421,
"volume_molar": 6.759973404128675,
"formula_full": "Mn3 Ni1 O8",
"formula_reduced": "Mn3NiO8",
"formula_anonymous": "AB3C8",
"energy": -90.70481599,
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"spacegroup": 166
},
{
"id": "mp-757043",
"created_at": "2022-09-04T14:48:16.079648Z",
"structure_string": "Mn3 Ni2 P6 W1 O24\n1.0\n7.411342 -4.356673 0.000000\n7.411342 4.356673 0.000000\n4.850321 0.000000 7.098096\nMn Ni P W O\n3 2 6 1 24\ndirect\n0.357185 0.357185 0.357185 Mn\n0.145608 0.145608 0.145608 Mn\n0.643345 0.643345 0.643345 Mn\n0.007656 0.007656 0.007656 Ni\n0.501123 0.501123 0.501123 Ni\n0.449797 0.747436 0.047706 P\n0.747436 0.047706 0.449797 P\n0.047706 0.449797 0.747436 P\n0.950781 0.540175 0.257267 P\n0.257267 0.950781 0.540175 P\n0.540175 0.257267 0.950781 P\n0.857605 0.857605 0.857605 W\n0.681265 0.893592 0.492664 O\n0.893592 0.492664 0.681265 O\n0.492664 0.681265 0.893592 O\n0.258774 0.910646 0.058561 O\n0.616838 0.825639 0.983233 O\n0.454862 0.598894 0.240337 O\n0.910646 0.058561 0.258774 O\n0.598894 0.240337 0.454862 O\n0.988328 0.390126 0.186475 O\n0.240337 0.454862 0.598894 O\n0.925508 0.744518 0.088006 O\n0.186475 0.988328 0.390126 O\n0.825639 0.983233 0.616838 O\n0.058561 0.258774 0.910646 O\n0.752461 0.562536 0.407682 O\n0.983233 0.616838 0.825639 O\n0.407682 0.752461 0.562536 O\n0.088006 0.925508 0.744518 O\n0.562536 0.407682 0.752461 O\n0.390126 0.186475 0.988328 O\n0.744518 0.088006 0.925508 O\n0.520878 0.307511 0.104955 O\n0.104955 0.520878 0.307511 O\n0.307511 0.104955 0.520878 O\n",
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"formula_full": "Mn3 Ni2 P6 W1 O24",
"formula_reduced": "Mn3Ni2P6WO24",
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"energy": -286.97150134,
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"spacegroup": 146
},
{
"id": "mp-757042",
"created_at": "2022-09-04T14:40:28.470008Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n5.375424 0.000000 0.000000\n0.000000 5.622163 0.000000\n0.000000 0.000000 14.190818\nLi Sn P O\n4 4 4 16\ndirect\n0.201400 0.638089 0.249989 Li\n0.298600 0.361911 0.749989 Li\n0.798600 0.138089 0.250011 Li\n0.701400 0.861911 0.750011 Li\n0.706614 0.970507 0.028189 Sn\n0.793386 0.029493 0.528189 Sn\n0.293386 0.470507 0.471811 Sn\n0.206614 0.529493 0.971811 Sn\n0.244642 0.834760 0.626531 P\n0.255358 0.165240 0.126531 P\n0.755358 0.334760 0.873469 P\n0.744642 0.665240 0.373469 P\n0.804186 0.926453 0.353192 O\n0.512352 0.079459 0.165111 O\n0.043775 0.996581 0.157928 O\n0.208529 0.850068 0.514005 O\n0.291471 0.149932 0.014005 O\n0.456225 0.003419 0.657928 O\n0.987648 0.920541 0.665111 O\n0.695814 0.073547 0.853192 O\n0.195814 0.426453 0.146808 O\n0.487648 0.579459 0.334889 O\n0.956225 0.496581 0.342072 O\n0.791471 0.350068 0.985995 O\n0.708529 0.649932 0.485995 O\n0.543775 0.503419 0.842072 O\n0.012352 0.420541 0.834889 O\n0.304186 0.573547 0.646808 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li4 Sn4 P4 O16",
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"spacegroup": 19
},
{
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{
"id": "mp-757040",
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"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.985817 0.000000 0.000000\n0.000000 7.944496 0.000000\n0.000000 0.000000 9.183342\nLi Cr P O\n4 4 4 16\ndirect\n0.947068 0.048688 0.617143 Li\n0.447068 0.451312 0.117143 Li\n0.947068 0.548688 0.882857 Li\n0.447068 0.951312 0.382857 Li\n0.968239 0.165114 0.039407 Cr\n0.468239 0.334886 0.539407 Cr\n0.968239 0.665114 0.460593 Cr\n0.468239 0.834886 0.960593 Cr\n0.562997 0.230760 0.853581 P\n0.062997 0.269240 0.353581 P\n0.562997 0.730760 0.646419 P\n0.062997 0.769240 0.146419 P\n0.650088 0.059839 0.927242 O\n0.210915 0.138567 0.456880 O\n0.261898 0.260530 0.850237 O\n0.690795 0.224202 0.699273 O\n0.190795 0.275798 0.199273 O\n0.761898 0.239470 0.350237 O\n0.710915 0.361433 0.956880 O\n0.150088 0.440161 0.427242 O\n0.650088 0.559839 0.572758 O\n0.210915 0.638567 0.043120 O\n0.261898 0.760530 0.649763 O\n0.690795 0.724202 0.800727 O\n0.190795 0.775798 0.300727 O\n0.761898 0.739470 0.149763 O\n0.710915 0.861433 0.543120 O\n0.150088 0.940161 0.072758 O\n",
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{
"id": "mp-757039",
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"structure_string": "Fe3 Co3 Sb2 O16\n1.0\n2.927988 5.095105 0.000000\n-2.927988 5.095105 0.000000\n0.000000 0.352562 9.262331\nFe Co Sb O\n3 3 2 16\ndirect\n0.165770 0.165770 0.212923 Fe\n0.331632 0.827918 0.709262 Fe\n0.827918 0.331632 0.709262 Fe\n0.169257 0.658564 0.213715 Co\n0.658564 0.169257 0.213715 Co\n0.828058 0.828058 0.717617 Co\n0.335112 0.335112 0.489151 Sb\n0.668763 0.668763 0.991702 Sb\n0.164195 0.667710 0.599268 O\n0.482585 0.482585 0.325148 O\n0.343755 0.343755 0.110729 O\n0.988454 0.988454 0.306552 O\n0.987938 0.987938 0.805843 O\n0.667710 0.164195 0.599268 O\n0.037313 0.497977 0.339818 O\n0.497977 0.037313 0.339818 O\n0.839054 0.839054 0.106736 O\n0.166040 0.166040 0.598227 O\n0.531730 0.967489 0.839256 O\n0.967489 0.531730 0.839256 O\n0.678774 0.678774 0.608028 O\n0.326648 0.836956 0.099673 O\n0.521247 0.521247 0.845363 O\n0.836956 0.326648 0.099673 O\n",
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{
"id": "mp-757038",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.249698 0.000000 0.000000\n0.000000 7.851193 0.000000\n0.000000 0.000000 8.657022\nLi Si Bi O\n4 4 4 16\ndirect\n0.974681 0.779183 0.081539 Li\n0.974681 0.279183 0.418461 Li\n0.474681 0.720817 0.581539 Li\n0.474681 0.220817 0.918461 Li\n0.986347 0.236515 0.079217 Si\n0.986347 0.736515 0.420783 Si\n0.486347 0.263485 0.579217 Si\n0.486347 0.763485 0.920783 Si\n0.452729 0.475380 0.271397 Bi\n0.452729 0.975380 0.228603 Bi\n0.952729 0.024620 0.771397 Bi\n0.952729 0.524620 0.728603 Bi\n0.345751 0.731464 0.091333 O\n0.259128 0.343311 0.080749 O\n0.071736 0.032834 0.081763 O\n0.792967 0.280380 0.221051 O\n0.792967 0.780380 0.278949 O\n0.071736 0.532834 0.418237 O\n0.259128 0.843311 0.419251 O\n0.345751 0.231464 0.408667 O\n0.845751 0.768536 0.591333 O\n0.759128 0.156689 0.580749 O\n0.571736 0.467166 0.581763 O\n0.292967 0.219620 0.721051 O\n0.292967 0.719620 0.778949 O\n0.571736 0.967166 0.918237 O\n0.759128 0.656689 0.919251 O\n0.845751 0.268536 0.908667 O\n",
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"formula_full": "Li4 Si4 Bi4 O16",
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{
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"structure_string": "Li2 Fe2 Si6 O16\n1.0\n3.978632 6.590703 -0.024666\n-3.989099 6.585162 -0.108296\n-3.145928 -0.823653 6.323334\nLi Fe Si O\n2 2 6 16\ndirect\n0.268996 0.726529 0.146385 Li\n0.731004 0.273471 0.853615 Li\n0.452820 0.790460 0.632982 Fe\n0.547180 0.209540 0.367018 Fe\n0.226575 0.566520 0.706686 Si\n0.854939 0.849282 0.804138 Si\n0.156093 0.206615 0.758778 Si\n0.843907 0.793385 0.241222 Si\n0.145061 0.150718 0.195862 Si\n0.773425 0.433480 0.293314 Si\n0.106199 0.730066 0.819799 O\n0.318346 0.988847 0.744917 O\n0.072492 0.655240 0.454638 O\n0.286095 0.903569 0.330577 O\n0.082152 0.167470 0.945091 O\n0.457037 0.545082 0.741514 O\n0.270610 0.340549 0.809008 O\n0.738446 0.728034 0.717905 O\n0.261554 0.271966 0.282095 O\n0.729390 0.659451 0.190992 O\n0.542963 0.454918 0.258486 O\n0.917848 0.832530 0.054909 O\n0.713905 0.096431 0.669423 O\n0.927508 0.344760 0.545362 O\n0.681654 0.011153 0.255083 O\n0.893801 0.269934 0.180201 O\n",
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]
}