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{
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{
"id": "mp-1193748",
"created_at": "2022-09-04T14:42:10.541465Z",
"structure_string": "Cs12 Al4 Te12\n1.0\n14.760650 0.000000 0.000000\n0.000000 9.273743 0.000000\n0.000000 7.205967 9.746868\nCs Al Te\n12 4 12\ndirect\n0.581648 0.647015 0.112394 Cs\n0.081648 0.352985 0.387606 Cs\n0.418352 0.352985 0.887606 Cs\n0.918352 0.647015 0.612394 Cs\n0.310819 0.873405 0.913475 Cs\n0.810819 0.126595 0.586525 Cs\n0.689181 0.126595 0.086525 Cs\n0.189181 0.873405 0.413475 Cs\n0.875127 0.622988 0.014469 Cs\n0.375127 0.377012 0.485531 Cs\n0.124873 0.377012 0.985531 Cs\n0.624873 0.622988 0.514469 Cs\n0.559212 0.932906 0.658669 Al\n0.059212 0.067094 0.841331 Al\n0.440788 0.067094 0.341331 Al\n0.940788 0.932906 0.158669 Al\n0.106650 0.858016 0.111742 Te\n0.606650 0.141984 0.388258 Te\n0.893350 0.141984 0.888258 Te\n0.393350 0.858016 0.611742 Te\n0.834156 0.648793 0.305908 Te\n0.334156 0.351207 0.194092 Te\n0.165844 0.351207 0.694092 Te\n0.665844 0.648793 0.805908 Te\n0.057527 0.886511 0.737047 Te\n0.557527 0.113489 0.762953 Te\n0.942473 0.113489 0.262953 Te\n0.442473 0.886511 0.237047 Te\n",
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],
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"volume": 1334.2143990377747,
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"formula_full": "Cs12 Al4 Te12",
"formula_reduced": "Cs3AlTe3",
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"energy": -95.51148932,
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"spacegroup": 14
},
{
"id": "mp-1182747",
"created_at": "2022-09-04T14:40:37.353841Z",
"structure_string": "Ba4 Zn2 P12 O56\n1.0\n3.834389 12.763031 0.000000\n-3.834389 12.763031 0.000000\n0.000000 1.888483 13.632903\nBa Zn P O\n4 2 12 56\ndirect\n0.098808 0.475867 0.289667 Ba\n0.524133 0.901192 0.210333 Ba\n0.901192 0.524133 0.710333 Ba\n0.475867 0.098808 0.789667 Ba\n0.112808 0.887192 0.250000 Zn\n0.887192 0.112808 0.750000 Zn\n0.989060 0.375197 0.154196 P\n0.624803 0.010940 0.345804 P\n0.010940 0.624803 0.845804 P\n0.375197 0.989060 0.654196 P\n0.933418 0.867006 0.386407 P\n0.132994 0.066582 0.113593 P\n0.066582 0.132994 0.613593 P\n0.867006 0.933418 0.886407 P\n0.020932 0.307423 0.948970 P\n0.692577 0.979068 0.551030 P\n0.979068 0.692577 0.051030 P\n0.307423 0.020932 0.448970 P\n0.067105 0.154089 0.004915 O\n0.845911 0.932895 0.495085 O\n0.932895 0.845911 0.995085 O\n0.154089 0.067105 0.504915 O\n0.929513 0.434439 0.041686 O\n0.565561 0.070487 0.458314 O\n0.070487 0.565561 0.958314 O\n0.434439 0.929513 0.541686 O\n0.002695 0.240119 0.179573 O\n0.759881 0.997305 0.320427 O\n0.997305 0.759881 0.820427 O\n0.240119 0.002695 0.679573 O\n0.836753 0.537737 0.216334 O\n0.462263 0.163247 0.283666 O\n0.163247 0.462263 0.783666 O\n0.537737 0.836753 0.716334 O\n0.173972 0.267147 0.163216 O\n0.732853 0.826028 0.336784 O\n0.826028 0.732853 0.836784 O\n0.267147 0.173972 0.663216 O\n0.079487 0.670386 0.372559 O\n0.329614 0.920513 0.127441 O\n0.920513 0.329614 0.627441 O\n0.670386 0.079487 0.872559 O\n0.986696 0.935200 0.361196 O\n0.064800 0.013304 0.138804 O\n0.013304 0.064800 0.638804 O\n0.935200 0.986696 0.861196 O\n0.125583 0.582372 0.120843 O\n0.417628 0.874417 0.379157 O\n0.874417 0.417628 0.879157 O\n0.582372 0.125583 0.620843 O\n0.807079 0.782485 0.089310 O\n0.217515 0.192921 0.410690 O\n0.192921 0.217515 0.910690 O\n0.782485 0.807079 0.589310 O\n0.943890 0.514918 0.490583 O\n0.485082 0.056110 0.009417 O\n0.056110 0.485082 0.509417 O\n0.514918 0.943890 0.990583 O\n0.454206 0.523809 0.359538 O\n0.476191 0.545794 0.140462 O\n0.545794 0.476191 0.640462 O\n0.523809 0.454206 0.859538 O\n0.661345 0.491108 0.403122 O\n0.508892 0.338655 0.096878 O\n0.338655 0.508892 0.596878 O\n0.491108 0.661345 0.903122 O\n0.335925 0.609284 0.155254 O\n0.390716 0.664075 0.344746 O\n0.664075 0.390716 0.844746 O\n0.609284 0.335925 0.655254 O\n0.635556 0.293367 0.088263 O\n0.706633 0.364444 0.411737 O\n0.364444 0.706633 0.911737 O\n0.293367 0.635556 0.588263 O\n",
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.0554578955194184,
"volume": 1334.345620347046,
"volume_molar": 10.85894209218842,
"formula_full": "Ba4 Zn2 P12 O56",
"formula_reduced": "Ba2Zn(P3O14)2",
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"energy": -481.87864624,
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"energy_uncorrected": -472.86264624,
"band_gap": 0.9096,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.627000Z",
"spacegroup": 15
},
{
"id": "mp-1204713",
"created_at": "2022-09-04T14:39:37.189354Z",
"structure_string": "Li8 Zn8 B24 H96\n1.0\n14.983120 0.000000 0.000000\n0.000000 8.840079 0.000000\n0.000000 3.851368 10.074789\nLi Zn B H\n8 8 24 96\ndirect\n0.628353 0.249472 0.084025 Li\n0.128353 0.250528 0.915975 Li\n0.371647 0.750528 0.915975 Li\n0.871647 0.749472 0.084025 Li\n0.595171 0.243947 0.774206 Li\n0.095171 0.256053 0.225794 Li\n0.404829 0.756053 0.225794 Li\n0.904829 0.743947 0.774206 Li\n0.613260 0.747401 0.770657 Zn\n0.113260 0.752599 0.229343 Zn\n0.386740 0.252599 0.229343 Zn\n0.886740 0.247401 0.770657 Zn\n0.767854 0.888752 0.409984 Zn\n0.267854 0.611248 0.590016 Zn\n0.232146 0.111248 0.590016 Zn\n0.732146 0.388752 0.409984 Zn\n0.895041 0.854302 0.516741 B\n0.395041 0.645698 0.483259 B\n0.104959 0.145698 0.483259 B\n0.604959 0.354302 0.516741 B\n0.762383 0.775442 0.244676 B\n0.262383 0.724558 0.755324 B\n0.237617 0.224558 0.755324 B\n0.737617 0.275442 0.244676 B\n0.558616 0.489165 0.846482 B\n0.058616 0.010835 0.153518 B\n0.441384 0.510835 0.153518 B\n0.941384 0.989165 0.846482 B\n0.499759 0.928398 0.843913 B\n0.999759 0.571602 0.156087 B\n0.500241 0.071602 0.156087 B\n0.000241 0.428398 0.843913 B\n0.631792 0.872870 0.531121 B\n0.131792 0.627130 0.468879 B\n0.368208 0.127130 0.468879 B\n0.868208 0.372870 0.531121 B\n0.758217 0.691177 0.871789 B\n0.258217 0.808823 0.128211 B\n0.241783 0.308823 0.128211 B\n0.741783 0.191177 0.871789 B\n0.960818 0.797078 0.487964 H\n0.460818 0.702922 0.512036 H\n0.039182 0.202922 0.512036 H\n0.539182 0.297078 0.487964 H\n0.902034 0.910730 0.604180 H\n0.402034 0.589270 0.395820 H\n0.097966 0.089270 0.395820 H\n0.597966 0.410730 0.604180 H\n0.876482 0.977021 0.416133 H\n0.376482 0.522979 0.583867 H\n0.123518 0.022979 0.583867 H\n0.623518 0.477021 0.416133 H\n0.836237 0.746443 0.548117 H\n0.336237 0.753557 0.451883 H\n0.163763 0.253557 0.451883 H\n0.663763 0.246443 0.548117 H\n0.753255 0.847058 0.125970 H\n0.253255 0.652942 0.874030 H\n0.246745 0.152942 0.874030 H\n0.746745 0.347058 0.125970 H\n0.838963 0.787184 0.279691 H\n0.338963 0.712816 0.720309 H\n0.161037 0.212816 0.720309 H\n0.661037 0.287184 0.279691 H\n0.701971 0.836926 0.293085 H\n0.201971 0.663074 0.706915 H\n0.298029 0.163074 0.706915 H\n0.798029 0.336926 0.293085 H\n0.757594 0.131612 0.276492 H\n0.257594 0.368388 0.723508 H\n0.242406 0.868388 0.723508 H\n0.742406 0.631612 0.276492 H\n0.512906 0.615626 0.815573 H\n0.012906 0.884374 0.184427 H\n0.487094 0.384374 0.184427 H\n0.987094 0.115626 0.815573 H\n0.629716 0.508473 0.786349 H\n0.129716 0.991527 0.213651 H\n0.370284 0.491527 0.213651 H\n0.870284 0.008473 0.786349 H\n0.570339 0.443451 0.965642 H\n0.070339 0.056549 0.034358 H\n0.429661 0.556549 0.034358 H\n0.929661 0.943451 0.965642 H\n0.509812 0.401801 0.811166 H\n0.009812 0.098199 0.188834 H\n0.490188 0.598199 0.188834 H\n0.990188 0.901801 0.811166 H\n0.457827 0.879105 0.768685 H\n0.957827 0.620895 0.231315 H\n0.542173 0.120895 0.231315 H\n0.042173 0.379105 0.768685 H\n0.504998 0.075829 0.791972 H\n0.004998 0.424171 0.208028 H\n0.495002 0.924171 0.208028 H\n0.995002 0.575829 0.791972 H\n0.465579 0.889693 0.953964 H\n0.965579 0.610307 0.046036 H\n0.534421 0.110307 0.046036 H\n0.034421 0.389693 0.953964 H\n0.577188 0.870013 0.867628 H\n0.077188 0.629987 0.132372 H\n0.422812 0.129987 0.132372 H\n0.922812 0.370013 0.867628 H\n0.579734 0.899860 0.442020 H\n0.079734 0.600140 0.557980 H\n0.420266 0.100140 0.557980 H\n0.920266 0.399860 0.442020 H\n0.696898 0.970231 0.503606 H\n0.196898 0.529769 0.496394 H\n0.303102 0.029769 0.496394 H\n0.803102 0.470231 0.503606 H\n0.596024 0.922511 0.613976 H\n0.096024 0.577489 0.386024 H\n0.403976 0.077489 0.386024 H\n0.903976 0.422511 0.613976 H\n0.656055 0.730736 0.574275 H\n0.156055 0.769264 0.425725 H\n0.343945 0.269264 0.425725 H\n0.843945 0.230736 0.574275 H\n0.703432 0.621792 0.955427 H\n0.203432 0.878208 0.044573 H\n0.296568 0.378208 0.044573 H\n0.796568 0.121792 0.955427 H\n0.728655 0.805600 0.773233 H\n0.228655 0.694400 0.226767 H\n0.271345 0.194400 0.226767 H\n0.771345 0.305600 0.773233 H\n0.808919 0.766846 0.916745 H\n0.308919 0.733154 0.083255 H\n0.191081 0.233154 0.083255 H\n0.691081 0.266846 0.916745 H\n0.796370 0.596595 0.830493 H\n0.296370 0.903405 0.169507 H\n0.203630 0.403405 0.169507 H\n0.703630 0.096595 0.830493 H\n",
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"B",
"H"
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"volume": 1334.4255946352835,
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"formula_full": "Li8 Zn8 B24 H96",
"formula_reduced": "LiZn(BH4)3",
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"energy": -544.5925197699999,
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},
{
"id": "mp-1228324",
"created_at": "2022-09-04T14:42:16.544986Z",
"structure_string": "Ba12 Na8 Sb16\n1.0\n8.295232 0.000000 0.000000\n0.000000 9.255180 0.000000\n0.000000 9.263196 17.381274\nBa Na Sb\n12 8 16\ndirect\n0.989403 0.787508 0.403596 Ba\n0.489403 0.212492 0.096404 Ba\n0.011482 0.910664 0.902741 Ba\n0.511482 0.089336 0.597259 Ba\n0.010597 0.212492 0.596404 Ba\n0.510597 0.787508 0.903596 Ba\n0.988518 0.089336 0.097259 Ba\n0.488518 0.910664 0.402741 Ba\n0.172720 0.449035 0.869734 Ba\n0.672720 0.550965 0.630266 Ba\n0.827280 0.550965 0.130266 Ba\n0.327280 0.449035 0.369734 Ba\n0.650824 0.768082 0.249042 Na\n0.150824 0.231918 0.250958 Na\n0.349176 0.231918 0.750958 Na\n0.849176 0.768082 0.749042 Na\n0.827635 0.302171 0.372667 Na\n0.327635 0.697829 0.127333 Na\n0.172365 0.697829 0.627333 Na\n0.672365 0.302171 0.872667 Na\n0.521469 0.331267 0.250991 Sb\n0.021469 0.668733 0.249009 Sb\n0.478531 0.668733 0.749009 Sb\n0.978531 0.331267 0.750991 Sb\n0.775015 0.116883 0.249434 Sb\n0.275015 0.883117 0.250566 Sb\n0.224985 0.883117 0.750566 Sb\n0.724985 0.116883 0.749434 Sb\n0.657616 0.502436 0.463160 Sb\n0.157616 0.497564 0.036840 Sb\n0.346625 0.069545 0.963516 Sb\n0.846625 0.930455 0.536484 Sb\n0.342384 0.497564 0.536840 Sb\n0.842384 0.502436 0.963160 Sb\n0.653375 0.930455 0.036484 Sb\n0.153375 0.069545 0.463516 Sb\n",
"nsites": 36,
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"elements": [
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"formula_full": "Ba12 Na8 Sb16",
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"updated_at": "2021-11-28T01:35:43.110000Z",
"spacegroup": 14
},
{
"id": "mp-18531",
"created_at": "2022-09-04T14:43:59.817615Z",
"structure_string": "K8 Cd12 Te16\n1.0\n7.449860 0.000000 0.000000\n0.000000 11.610407 0.000000\n0.000000 0.000000 15.428009\nK Cd Te\n8 12 16\ndirect\n0.979270 0.250000 0.534438 K\n0.479270 0.750000 0.965562 K\n0.520730 0.250000 0.034438 K\n0.020730 0.750000 0.465562 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.340199 0.597944 0.256057 Cd\n0.730110 0.750000 0.702275 Cd\n0.159801 0.902056 0.756057 Cd\n0.659801 0.097944 0.743943 Cd\n0.340199 0.902056 0.256057 Cd\n0.840199 0.097944 0.243943 Cd\n0.659801 0.402056 0.743943 Cd\n0.159801 0.597944 0.756057 Cd\n0.769890 0.750000 0.202275 Cd\n0.269890 0.250000 0.297725 Cd\n0.230110 0.250000 0.797725 Cd\n0.840199 0.402056 0.243943 Cd\n0.074611 0.250000 0.135890 Te\n0.425389 0.250000 0.635890 Te\n0.925389 0.750000 0.864110 Te\n0.574611 0.750000 0.364110 Te\n0.368502 0.750000 0.645335 Te\n0.868502 0.250000 0.854665 Te\n0.631498 0.250000 0.354665 Te\n0.131498 0.750000 0.145335 Te\n0.885751 0.532889 0.633915 Te\n0.385751 0.467111 0.866085 Te\n0.114249 0.032889 0.366085 Te\n0.614249 0.967111 0.133915 Te\n0.114249 0.467111 0.366085 Te\n0.614249 0.532889 0.133915 Te\n0.885751 0.967111 0.633915 Te\n0.385751 0.032889 0.866085 Te\n",
"nsites": 36,
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],
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"formula_full": "K8 Cd12 Te16",
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},
{
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"structure_string": "K12 Ti6 Ge18 O54\n1.0\n6.024161 -10.434152 0.000000\n6.024161 10.434152 0.000000\n0.000000 0.000000 10.617100\nK Ti Ge O\n12 6 18 54\ndirect\n0.648050 0.996632 0.509963 K\n0.348581 0.351950 0.509963 K\n0.996632 0.648050 0.990037 K\n0.003368 0.351950 0.009963 K\n0.996632 0.348581 0.490037 K\n0.003368 0.651419 0.509963 K\n0.351950 0.003368 0.490037 K\n0.351950 0.348581 0.990037 K\n0.648050 0.651419 0.009963 K\n0.348581 0.996632 0.009963 K\n0.651419 0.648050 0.490037 K\n0.651419 0.003368 0.990037 K\n0.666667 0.333333 0.508414 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.491586 Ti\n0.333333 0.666667 0.991586 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.008414 Ti\n0.177464 0.000000 0.250000 Ge\n0.283569 0.453158 0.236286 Ge\n0.546842 0.830411 0.236286 Ge\n0.283569 0.830411 0.736286 Ge\n0.453158 0.169589 0.763714 Ge\n0.716431 0.169589 0.263714 Ge\n0.830411 0.546842 0.263714 Ge\n0.546842 0.716431 0.736286 Ge\n0.822536 0.000000 0.750000 Ge\n0.169589 0.453158 0.736286 Ge\n0.177464 0.177464 0.750000 Ge\n0.000000 0.822536 0.750000 Ge\n0.000000 0.177464 0.250000 Ge\n0.169589 0.716431 0.236286 Ge\n0.453158 0.283569 0.263714 Ge\n0.830411 0.283569 0.763714 Ge\n0.822536 0.822536 0.250000 Ge\n0.716431 0.546842 0.763714 Ge\n0.848454 0.934643 0.886836 O\n0.487752 0.765573 0.384737 O\n0.356923 0.806922 0.604464 O\n0.193078 0.643077 0.104464 O\n0.643077 0.449999 0.895536 O\n0.913812 0.848454 0.113164 O\n0.356923 0.550001 0.104464 O\n0.449999 0.643077 0.604464 O\n0.848454 0.913812 0.386836 O\n0.793376 0.125125 0.806656 O\n0.193078 0.550001 0.604464 O\n0.765573 0.277820 0.615263 O\n0.874875 0.668251 0.806656 O\n0.234427 0.512248 0.884737 O\n0.620261 0.000000 0.250000 O\n0.000000 0.620261 0.250000 O\n0.550001 0.193078 0.895536 O\n0.668251 0.793376 0.193344 O\n0.874875 0.206624 0.306656 O\n0.913812 0.065357 0.613164 O\n0.151546 0.065357 0.113164 O\n0.206624 0.331749 0.693344 O\n0.379739 0.000000 0.750000 O\n0.065357 0.151546 0.386836 O\n0.487752 0.722180 0.884737 O\n0.806922 0.449999 0.395536 O\n0.793376 0.668251 0.306656 O\n0.934643 0.848454 0.613164 O\n0.206624 0.874875 0.193344 O\n0.065357 0.913812 0.886836 O\n0.643077 0.193078 0.395536 O\n0.000000 0.379739 0.750000 O\n0.668251 0.874875 0.693344 O\n0.234427 0.722180 0.384737 O\n0.512248 0.234427 0.615263 O\n0.512248 0.277820 0.115263 O\n0.550001 0.356923 0.395536 O\n0.806922 0.356923 0.895536 O\n0.765573 0.487752 0.115263 O\n0.331749 0.206624 0.806656 O\n0.379739 0.379739 0.250000 O\n0.722180 0.487752 0.615263 O\n0.125125 0.793376 0.693344 O\n0.277820 0.765573 0.884737 O\n0.125125 0.331749 0.193344 O\n0.086188 0.934643 0.386836 O\n0.331749 0.125125 0.306656 O\n0.151546 0.086188 0.613164 O\n0.449999 0.806922 0.104464 O\n0.934643 0.086188 0.113164 O\n0.277820 0.512248 0.384737 O\n0.086188 0.151546 0.886836 O\n0.620261 0.620261 0.750000 O\n0.722180 0.234427 0.115263 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"K",
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"Ge",
"O"
],
"chemical_system": "Ge-K-O-Ti",
"density": 3.6425970856034495,
"density_atomic": 0.0674299560586429,
"volume": 1334.7183545800958,
"volume_molar": 8.930957562485474,
"formula_full": "K12 Ti6 Ge18 O54",
"formula_reduced": "K2Ti(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -623.2372306,
"energy_per_atom": -6.924858117777777,
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"total_magnetization": 4.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.631000Z",
"spacegroup": 165
},
{
"id": "mp-560133",
"created_at": "2022-09-04T14:47:58.969229Z",
"structure_string": "Tl2 Pb16 Br18 O8\n1.0\n12.601439 0.000000 0.000000\n0.000000 12.601439 0.000000\n0.000000 0.000000 8.405302\nTl Pb Br O\n2 16 18 8\ndirect\n0.500000 0.000000 0.668198 Tl\n0.000000 0.500000 0.331802 Tl\n0.731567 0.583706 0.822729 Pb\n0.362875 0.444806 0.354301 Pb\n0.768433 0.916294 0.177271 Pb\n0.444806 0.637125 0.645699 Pb\n0.555194 0.362875 0.645699 Pb\n0.137125 0.055194 0.645699 Pb\n0.231567 0.083706 0.177271 Pb\n0.916294 0.231567 0.822729 Pb\n0.055194 0.862875 0.354301 Pb\n0.416294 0.731567 0.177271 Pb\n0.268433 0.416294 0.822729 Pb\n0.944806 0.137125 0.354301 Pb\n0.637125 0.555194 0.354301 Pb\n0.583706 0.268433 0.177271 Pb\n0.862875 0.944806 0.645699 Pb\n0.083706 0.768433 0.822729 Pb\n0.711825 0.117545 0.885620 Br\n0.788175 0.382455 0.114380 Br\n0.882455 0.711825 0.114380 Br\n0.880242 0.681984 0.598546 Br\n0.619758 0.818016 0.401454 Br\n0.318016 0.880242 0.401454 Br\n0.211825 0.617545 0.114380 Br\n0.117545 0.288175 0.114380 Br\n0.119758 0.318016 0.598546 Br\n0.000000 0.000000 0.000000 Br\n0.382455 0.211825 0.885620 Br\n0.380242 0.181984 0.401454 Br\n0.617545 0.788175 0.885620 Br\n0.181984 0.619758 0.598546 Br\n0.681984 0.119758 0.401454 Br\n0.288175 0.882455 0.885620 Br\n0.818016 0.380242 0.598546 Br\n0.500000 0.500000 0.000000 Br\n0.391765 0.454285 0.628246 O\n0.545715 0.391765 0.371754 O\n0.891765 0.954285 0.371754 O\n0.045715 0.891765 0.628246 O\n0.954285 0.108235 0.628246 O\n0.454285 0.608235 0.371754 O\n0.608235 0.545715 0.628246 O\n0.108235 0.045715 0.371754 O\n",
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"elements": [
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],
"chemical_system": "Br-O-Pb-Tl",
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"density_atomic": 0.03296545477362142,
"volume": 1334.730562710401,
"volume_molar": 18.268034830263733,
"formula_full": "Tl2 Pb16 Br18 O8",
"formula_reduced": "TlPb8Br9O4",
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"energy": -194.59502893,
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"updated_at": "2021-11-28T01:38:25.637000Z",
"spacegroup": 85
},
{
"id": "mp-1201939",
"created_at": "2022-09-04T14:45:23.366851Z",
"structure_string": "K12 Ir4 C16 Cl8 O36\n1.0\n3.847439 13.975989 0.000000\n-3.847439 13.975989 0.000000\n0.000000 7.501643 12.411355\nK Ir C Cl O\n12 4 16 8 36\ndirect\n0.242789 0.476217 0.505695 K\n0.523783 0.757211 0.994305 K\n0.757211 0.523783 0.494305 K\n0.476217 0.242789 0.005695 K\n0.812626 0.142915 0.401873 K\n0.857085 0.187374 0.098127 K\n0.187374 0.857085 0.598127 K\n0.142915 0.812626 0.901873 K\n0.576777 0.062110 0.349379 K\n0.937890 0.423223 0.150621 K\n0.423223 0.937890 0.650621 K\n0.062110 0.576777 0.849379 K\n0.713090 0.061382 0.701291 Ir\n0.938618 0.286910 0.798709 Ir\n0.286910 0.938618 0.298709 Ir\n0.061382 0.713090 0.201291 Ir\n0.574062 0.054544 0.622713 C\n0.945456 0.425938 0.877287 C\n0.425938 0.945456 0.377287 C\n0.054544 0.574062 0.122713 C\n0.619329 0.935068 0.735640 C\n0.064932 0.380671 0.764360 C\n0.380671 0.064932 0.264360 C\n0.935068 0.619329 0.235640 C\n0.580430 0.381091 0.630930 C\n0.618909 0.419570 0.869070 C\n0.419570 0.618909 0.369070 C\n0.381091 0.580430 0.130930 C\n0.435923 0.425341 0.726565 C\n0.574659 0.564077 0.773435 C\n0.564077 0.574659 0.273435 C\n0.425341 0.435923 0.226565 C\n0.996712 0.808079 0.611993 Cl\n0.191921 0.003288 0.888007 Cl\n0.003288 0.191921 0.388007 Cl\n0.808079 0.996712 0.111993 Cl\n0.839722 0.970493 0.832494 Cl\n0.029507 0.160278 0.667506 Cl\n0.160278 0.029507 0.167506 Cl\n0.970493 0.839722 0.332494 Cl\n0.590688 0.140549 0.595678 O\n0.859451 0.409312 0.904322 O\n0.409312 0.859451 0.404322 O\n0.140549 0.590688 0.095678 O\n0.518569 0.071674 0.564265 O\n0.928326 0.481431 0.935735 O\n0.481431 0.928326 0.435735 O\n0.071674 0.518569 0.064265 O\n0.684950 0.921318 0.785827 O\n0.078682 0.315050 0.714173 O\n0.315050 0.078682 0.214173 O\n0.921318 0.684950 0.285827 O\n0.587892 0.864413 0.773975 O\n0.135587 0.412108 0.726025 O\n0.412108 0.135587 0.226025 O\n0.864413 0.587892 0.273975 O\n0.722936 0.216030 0.608966 O\n0.783970 0.277064 0.891034 O\n0.277064 0.783970 0.391034 O\n0.216030 0.722936 0.108966 O\n0.556446 0.498008 0.580688 O\n0.501992 0.443554 0.919312 O\n0.443554 0.501992 0.419312 O\n0.498008 0.556446 0.080688 O\n0.464835 0.299271 0.767414 O\n0.700729 0.535165 0.732586 O\n0.535165 0.700729 0.232586 O\n0.299271 0.464835 0.267414 O\n0.300669 0.572422 0.760967 O\n0.427578 0.699331 0.739033 O\n0.699331 0.427578 0.239033 O\n0.572422 0.300669 0.260967 O\n0.084377 0.430968 0.487571 O\n0.569032 0.915623 0.012429 O\n0.915623 0.569032 0.512429 O\n0.430968 0.084377 0.987571 O\n",
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Cl-Ir-K-O",
"density": 2.8487030644072457,
"density_atomic": 0.056939035418383466,
"volume": 1334.7609323122194,
"volume_molar": 10.576471335964499,
"formula_full": "K12 Ir4 C16 Cl8 O36",
"formula_reduced": "K3IrC4Cl2O9",
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"energy": -495.86743873,
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"updated_at": "2021-11-28T01:37:05.674000Z",
"spacegroup": 15
}
]
}