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{
"id": "mp-1247707",
"created_at": "2022-09-04T14:45:53.018411Z",
"structure_string": "Ca16 Ti4 Mn12 O48\n1.0\n-0.000303 0.000000 5.354078\n10.860909 0.000000 -0.000614\n0.000000 15.208909 0.000000\nCa Ti Mn O\n16 4 12 48\ndirect\n0.992162 0.019796 0.125000 Ca\n0.992668 0.022671 0.625000 Ca\n0.990980 0.524174 0.125000 Ca\n0.991162 0.522567 0.625000 Ca\n0.009327 0.479141 0.375757 Ca\n0.009327 0.479141 0.874243 Ca\n0.008620 0.976718 0.376278 Ca\n0.008620 0.976718 0.873722 Ca\n0.491247 0.228882 0.376785 Ca\n0.491247 0.228882 0.873215 Ca\n0.491008 0.726677 0.374949 Ca\n0.491008 0.726677 0.875051 Ca\n0.507784 0.274112 0.125000 Ca\n0.507379 0.272392 0.625000 Ca\n0.509586 0.769319 0.125000 Ca\n0.508633 0.772837 0.625000 Ca\n0.499178 0.998517 0.999281 Ti\n0.001335 0.250988 0.999274 Ti\n0.001335 0.250988 0.250726 Ti\n0.499178 0.998517 0.250719 Ti\n0.502113 0.000461 0.500818 Mn\n0.503518 0.501549 0.000175 Mn\n0.499894 0.500076 0.500035 Mn\n0.997552 0.250510 0.500826 Mn\n0.003481 0.748479 0.999783 Mn\n0.000463 0.749988 0.499985 Mn\n0.997552 0.250510 0.749174 Mn\n0.003481 0.748479 0.250217 Mn\n0.000463 0.749988 0.750015 Mn\n0.502113 0.000461 0.749182 Mn\n0.503518 0.501549 0.249825 Mn\n0.499894 0.500076 0.749965 Mn\n0.207146 0.104775 0.269666 O\n0.206479 0.104323 0.770639 O\n0.204811 0.602713 0.270475 O\n0.206051 0.603963 0.770208 O\n0.787925 0.397387 0.230777 O\n0.793465 0.396402 0.729353 O\n0.795535 0.893124 0.231014 O\n0.794533 0.896099 0.729461 O\n0.707392 0.144800 0.230525 O\n0.705730 0.146504 0.729089 O\n0.705078 0.647209 0.229596 O\n0.705983 0.646009 0.729736 O\n0.295966 0.356971 0.268937 O\n0.293164 0.354171 0.770404 O\n0.287573 0.852189 0.269421 O\n0.294250 0.854081 0.770574 O\n0.293164 0.354171 0.479595 O\n0.295966 0.356971 0.981062 O\n0.294250 0.854082 0.479425 O\n0.287573 0.852189 0.980578 O\n0.707392 0.144800 0.019474 O\n0.705730 0.146504 0.520910 O\n0.705078 0.647208 0.020403 O\n0.705983 0.646008 0.520263 O\n0.787925 0.397387 0.019222 O\n0.793465 0.396402 0.520646 O\n0.795535 0.893123 0.018985 O\n0.794533 0.896099 0.520538 O\n0.206479 0.104323 0.479360 O\n0.207146 0.104775 0.980333 O\n0.206051 0.603963 0.479791 O\n0.204811 0.602713 0.979524 O\n0.574042 0.008726 0.377359 O\n0.574042 0.008727 0.872641 O\n0.579796 0.510027 0.375091 O\n0.579796 0.510027 0.874909 O\n0.420806 0.490028 0.125000 O\n0.421519 0.490133 0.625000 O\n0.424832 0.990883 0.125000 O\n0.420898 0.990115 0.625000 O\n0.074480 0.240852 0.125000 O\n0.079079 0.240225 0.625000 O\n0.081114 0.739629 0.125000 O\n0.078251 0.740075 0.625000 O\n0.925592 0.258720 0.377390 O\n0.925592 0.258721 0.872610 O\n0.921086 0.759909 0.375052 O\n0.921086 0.759909 0.874948 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.243241955172646,
"density_atomic": 0.09045676629673265,
"volume": 884.4003967328384,
"volume_molar": 6.657479596656247,
"formula_full": "Ca16 Ti4 Mn12 O48",
"formula_reduced": "Ca4TiMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -632.36104008,
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"band_gap": 0.4592999999999998,
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"updated_at": "2021-11-28T01:37:14.116000Z",
"spacegroup": 6
},
{
"id": "mp-759360",
"created_at": "2022-09-04T14:45:37.267321Z",
"structure_string": "Li4 Bi4 P16 O48\n1.0\n8.113942 0.000000 0.000000\n0.000000 9.943782 0.000000\n0.000000 0.000000 13.505928\nLi Bi P O\n4 4 16 48\ndirect\n0.558307 0.250000 0.000000 Li\n0.441693 0.750000 0.000000 Li\n0.058307 0.250000 0.500000 Li\n0.941693 0.750000 0.500000 Li\n0.986916 0.750000 0.000000 Bi\n0.013084 0.250000 0.000000 Bi\n0.513084 0.250000 0.500000 Bi\n0.486916 0.750000 0.500000 Bi\n0.185036 0.515960 0.150835 P\n0.814964 0.015960 0.150835 P\n0.561869 0.510549 0.142627 P\n0.438131 0.010549 0.142627 P\n0.061869 0.510549 0.357373 P\n0.938131 0.010549 0.357373 P\n0.314964 0.015960 0.349165 P\n0.685036 0.515960 0.349165 P\n0.314964 0.484040 0.650835 P\n0.685036 0.984040 0.650835 P\n0.061869 0.989451 0.642627 P\n0.938131 0.489451 0.642627 P\n0.438131 0.489451 0.857373 P\n0.561869 0.989451 0.857373 P\n0.185036 0.984040 0.849165 P\n0.814964 0.484040 0.849165 P\n0.178115 0.627301 0.071781 O\n0.821885 0.127301 0.071781 O\n0.575261 0.623548 0.070472 O\n0.424739 0.123548 0.070472 O\n0.089632 0.390204 0.124585 O\n0.910368 0.890204 0.124585 O\n0.357678 0.878690 0.126658 O\n0.642322 0.378690 0.126658 O\n0.368515 0.478935 0.171963 O\n0.631485 0.978935 0.171963 O\n0.115509 0.578751 0.249721 O\n0.884491 0.078751 0.249721 O\n0.384491 0.078751 0.250279 O\n0.615509 0.578751 0.250279 O\n0.131485 0.978935 0.328037 O\n0.868515 0.478935 0.328037 O\n0.142322 0.378690 0.373342 O\n0.857678 0.878690 0.373342 O\n0.589632 0.390204 0.375415 O\n0.410368 0.890204 0.375415 O\n0.075261 0.623548 0.429528 O\n0.924739 0.123548 0.429528 O\n0.678115 0.627301 0.428219 O\n0.321885 0.127301 0.428219 O\n0.321885 0.372699 0.571781 O\n0.678115 0.872699 0.571781 O\n0.075261 0.876452 0.570472 O\n0.924739 0.376452 0.570472 O\n0.410368 0.609796 0.624585 O\n0.589632 0.109796 0.624585 O\n0.142322 0.121310 0.626658 O\n0.857678 0.621310 0.626658 O\n0.131485 0.521065 0.671963 O\n0.868515 0.021065 0.671963 O\n0.384491 0.421249 0.749721 O\n0.615509 0.921249 0.749721 O\n0.115509 0.921249 0.750279 O\n0.884491 0.421249 0.750279 O\n0.368515 0.021065 0.828037 O\n0.631485 0.521065 0.828037 O\n0.357678 0.621310 0.873342 O\n0.642322 0.121310 0.873342 O\n0.089632 0.109796 0.875415 O\n0.910368 0.609796 0.875415 O\n0.424739 0.376452 0.929528 O\n0.575261 0.876452 0.929528 O\n0.178115 0.872699 0.928219 O\n0.821885 0.372699 0.928219 O\n",
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"elements": [
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"chemical_system": "Bi-Li-O-P",
"density": 3.2415822855950163,
"density_atomic": 0.06607308315988389,
"volume": 1089.7024409436765,
"volume_molar": 9.114363174831121,
"formula_full": "Li4 Bi4 P16 O48",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.54067505,
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"band_gap": 3.0575,
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"updated_at": "2021-11-28T01:37:01.700000Z",
"spacegroup": 60
},
{
"id": "mp-600189",
"created_at": "2022-09-04T14:45:53.026320Z",
"structure_string": "Mn4 H56 C12 N4 Cl12 O8\n1.0\n7.505294 0.000000 0.000000\n0.000000 8.392361 0.000000\n0.000000 0.000000 17.087885\nMn H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.530860 0.212353 0.692035 H\n0.250000 0.252375 0.129761 H\n0.902278 0.680983 0.017943 H\n0.597722 0.680983 0.017943 H\n0.097032 0.370559 0.735680 H\n0.750000 0.451851 0.776009 H\n0.902968 0.870559 0.764320 H\n0.750000 0.752375 0.370239 H\n0.369917 0.515489 0.134409 H\n0.937808 0.179349 0.542305 H\n0.584685 0.680179 0.716542 H\n0.915315 0.819821 0.216542 H\n0.630083 0.484511 0.865591 H\n0.915315 0.680179 0.716542 H\n0.750000 0.048149 0.276009 H\n0.530860 0.287647 0.192035 H\n0.750000 0.747625 0.870239 H\n0.630083 0.015489 0.365591 H\n0.415315 0.319821 0.283458 H\n0.597032 0.870559 0.764320 H\n0.030860 0.712353 0.807965 H\n0.437808 0.679349 0.957695 H\n0.250000 0.548149 0.223991 H\n0.030860 0.787647 0.307965 H\n0.130083 0.984511 0.634409 H\n0.869917 0.015489 0.365591 H\n0.562192 0.320651 0.042305 H\n0.369917 0.984511 0.634409 H\n0.250000 0.247625 0.629761 H\n0.469140 0.787647 0.307965 H\n0.250000 0.951851 0.723991 H\n0.937808 0.320651 0.042305 H\n0.437808 0.820651 0.457695 H\n0.584685 0.819821 0.216542 H\n0.969140 0.287647 0.192035 H\n0.097722 0.180983 0.482057 H\n0.969140 0.212353 0.692035 H\n0.084685 0.180179 0.783458 H\n0.597722 0.819017 0.517943 H\n0.084685 0.319821 0.283458 H\n0.402968 0.370559 0.735680 H\n0.097032 0.129441 0.235680 H\n0.562192 0.179349 0.542305 H\n0.062192 0.820651 0.457695 H\n0.062192 0.679349 0.957695 H\n0.902278 0.819017 0.517943 H\n0.402278 0.180983 0.482057 H\n0.415315 0.180179 0.783458 H\n0.402968 0.129441 0.235680 H\n0.902968 0.629441 0.264320 H\n0.469140 0.712353 0.807965 H\n0.869917 0.484511 0.865591 H\n0.402278 0.319017 0.982057 H\n0.130083 0.515489 0.134409 H\n0.097722 0.319017 0.982057 H\n0.597032 0.629441 0.264320 H\n0.250000 0.014658 0.667848 C\n0.250000 0.485342 0.167848 C\n0.750000 0.985342 0.332152 C\n0.587117 0.758241 0.272995 C\n0.412883 0.258241 0.227005 C\n0.750000 0.514658 0.832152 C\n0.412883 0.241759 0.727005 C\n0.587117 0.741759 0.772995 C\n0.912883 0.741759 0.772995 C\n0.912883 0.758241 0.272995 C\n0.087117 0.258241 0.227005 C\n0.087117 0.241759 0.727005 C\n0.250000 0.190081 0.683421 N\n0.750000 0.809919 0.316579 N\n0.750000 0.690081 0.816579 N\n0.250000 0.309919 0.183421 N\n0.250000 0.936668 0.100327 Cl\n0.750000 0.501098 0.087109 Cl\n0.750000 0.500487 0.600429 Cl\n0.250000 0.001098 0.412891 Cl\n0.750000 0.063332 0.899673 Cl\n0.250000 0.563332 0.600327 Cl\n0.250000 0.498902 0.912891 Cl\n0.250000 0.499513 0.399571 Cl\n0.750000 0.436668 0.399673 Cl\n0.750000 0.999513 0.100429 Cl\n0.250000 0.000487 0.899571 Cl\n0.750000 0.998902 0.587109 Cl\n0.540921 0.743941 0.975809 O\n0.959079 0.743941 0.975809 O\n0.959079 0.756059 0.475809 O\n0.540921 0.756059 0.475809 O\n0.459079 0.256059 0.024191 O\n0.459079 0.243941 0.524191 O\n0.040921 0.256059 0.024191 O\n0.040921 0.243941 0.524191 O\n",
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"formula_full": "Mn4 H56 C12 N4 Cl12 O8",
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"spacegroup": 62
},
{
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 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"elements": [
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"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
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"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-1035219",
"created_at": "2022-09-04T14:45:37.355774Z",
"structure_string": "Sr1 Mg14 Cu1 O16\n1.0\n8.641464 0.000000 0.000000\n0.000000 8.641464 -0.000000\n0.000000 0.000000 4.405169\nSr Mg Cu O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.246604 0.500000 Mg\n-0.000000 0.753396 0.500000 Mg\n0.500000 0.240298 0.500000 Mg\n0.500000 0.759702 0.500000 Mg\n0.246604 -0.000000 0.500000 Mg\n0.240298 0.500000 0.500000 Mg\n0.753396 0.000000 0.500000 Mg\n0.759702 0.500000 0.500000 Mg\n0.243419 0.243419 0.000000 Mg\n0.243419 0.756581 -0.000000 Mg\n0.756581 0.243419 0.000000 Mg\n0.756581 0.756581 0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.247570 -0.000000 -0.000000 O\n0.228347 0.500000 0.000000 O\n0.752430 0.000000 0.000000 O\n0.771653 0.500000 0.000000 O\n0.249568 0.249568 0.500000 O\n0.249568 0.750432 0.500000 O\n0.750432 0.249568 0.500000 O\n0.750432 0.750432 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.247570 -0.000000 O\n-0.000000 0.752430 0.000000 O\n0.500000 0.228347 0.000000 O\n0.500000 0.771653 -0.000000 O\n",
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],
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"volume": 328.9555548369295,
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"formula_full": "Sr1 Mg14 Cu1 O16",
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{
"id": "mp-1175",
"created_at": "2022-09-04T14:45:43.111070Z",
"structure_string": "Sr2 S6\n1.0\n3.639725 -4.041718 0.000000\n3.639725 4.041718 0.000000\n0.000000 0.000000 7.008963\nSr S\n2 6\ndirect\n0.997425 0.997425 0.000000 Sr\n0.497425 0.497425 0.500000 Sr\n0.466833 0.466833 0.000000 S\n0.966833 0.966833 0.500000 S\n0.804337 0.475305 0.142419 S\n0.475305 0.804337 0.857581 S\n0.304337 0.975305 0.357581 S\n0.975305 0.304337 0.642419 S\n",
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],
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"formula_full": "Sr2 S6",
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"updated_at": "2021-11-28T01:37:19.918000Z",
"spacegroup": 41
}
]
}