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{
"id": "mp-1228489",
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"structure_string": "Ba6 Ta8 Ti8 O42\n1.0\n4.578505 7.897575 0.000000\n-4.578505 7.897575 0.000000\n0.000000 0.007236 11.928559\nBa Ta Ti O\n6 8 8 42\ndirect\n0.594728 0.002487 0.250286 Ba\n0.997513 0.405272 0.249714 Ba\n0.408660 0.591340 0.250000 Ba\n0.405272 0.997513 0.749714 Ba\n0.002487 0.594728 0.750286 Ba\n0.591340 0.408660 0.750000 Ba\n0.669009 0.661855 0.500109 Ta\n0.330991 0.338145 0.499891 Ta\n0.338145 0.330991 0.999891 Ta\n0.661855 0.669009 0.000109 Ta\n0.239202 0.998614 0.407029 Ta\n0.760798 0.001386 0.592971 Ta\n0.998614 0.239202 0.907029 Ta\n0.001386 0.760798 0.092971 Ta\n0.000991 0.753040 0.406710 Ti\n0.754311 0.245492 0.403384 Ti\n0.999009 0.246960 0.593290 Ti\n0.245689 0.754508 0.596616 Ti\n0.753040 0.000991 0.906710 Ti\n0.245492 0.754311 0.903384 Ti\n0.246960 0.999009 0.093290 Ti\n0.754508 0.245689 0.096616 Ti\n0.203221 0.000405 0.247929 O\n0.999595 0.796779 0.252071 O\n0.792341 0.207659 0.250000 O\n0.796779 0.999595 0.752071 O\n0.000405 0.203221 0.747929 O\n0.207659 0.792341 0.750000 O\n0.797401 0.000186 0.425540 O\n0.000119 0.202476 0.426286 O\n0.202835 0.796906 0.426241 O\n0.202599 0.999814 0.574460 O\n0.999881 0.797524 0.573714 O\n0.797165 0.203094 0.573759 O\n0.202476 0.000119 0.926286 O\n0.000186 0.797401 0.925540 O\n0.796906 0.202835 0.926241 O\n0.797524 0.999881 0.073714 O\n0.999814 0.202599 0.074460 O\n0.203094 0.797165 0.073759 O\n0.688350 0.480695 0.399324 O\n0.482346 0.830996 0.399439 O\n0.832295 0.687943 0.401837 O\n0.168687 0.519224 0.399499 O\n0.313233 0.168977 0.399550 O\n0.520081 0.311786 0.401436 O\n0.311650 0.519305 0.600676 O\n0.517654 0.169004 0.600561 O\n0.167705 0.312057 0.598163 O\n0.831313 0.480776 0.600501 O\n0.686767 0.831023 0.600450 O\n0.479919 0.688214 0.598564 O\n0.311786 0.520081 0.901436 O\n0.519224 0.168687 0.899499 O\n0.168977 0.313233 0.899550 O\n0.830996 0.482346 0.899439 O\n0.687943 0.832295 0.901837 O\n0.480695 0.688350 0.899324 O\n0.688214 0.479919 0.098564 O\n0.480776 0.831313 0.100501 O\n0.831023 0.686767 0.100450 O\n0.169004 0.517654 0.100561 O\n0.312057 0.167705 0.098163 O\n0.519305 0.311650 0.100676 O\n",
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"updated_at": "2021-11-28T01:34:32.321000Z",
"spacegroup": 15
},
{
"id": "mp-1198198",
"created_at": "2022-09-04T14:39:29.300631Z",
"structure_string": "Si16 Sn4 H140 C48 N8\n1.0\n12.746030 0.000000 0.000000\n5.742944 11.465545 0.000000\n4.290393 -0.428260 17.977148\nSi Sn H C N\n16 4 140 48 8\ndirect\n0.746908 0.594850 0.611445 Si\n0.253092 0.405150 0.388555 Si\n0.567317 0.506746 0.700001 Si\n0.432683 0.493254 0.299999 Si\n0.203358 0.953394 0.600266 Si\n0.796642 0.046606 0.399734 Si\n0.034690 0.914210 0.735728 Si\n0.965310 0.085790 0.264272 Si\n0.647026 0.681642 0.893787 Si\n0.352974 0.318358 0.106213 Si\n0.370459 0.812744 0.922992 Si\n0.629541 0.187256 0.077008 Si\n0.187676 0.209468 0.789296 Si\n0.812324 0.790532 0.210704 Si\n0.460706 0.058110 0.736608 Si\n0.539294 0.941890 0.263392 Si\n0.523671 0.768603 0.745205 Sn\n0.476329 0.231397 0.254795 Sn\n0.280898 0.924181 0.761868 Sn\n0.719102 0.075819 0.238132 Sn\n0.651739 0.779474 0.541359 H\n0.348261 0.220526 0.458641 H\n0.774612 0.666937 0.483255 H\n0.225388 0.333063 0.516745 H\n0.633039 0.663385 0.509230 H\n0.366961 0.336615 0.490770 H\n0.904709 0.574487 0.678416 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H\n0.044811 0.202224 0.718194 H\n0.955189 0.797776 0.281806 H\n0.011704 0.347934 0.739996 H\n0.988296 0.652066 0.260004 H\n0.134020 0.268580 0.665912 H\n0.865980 0.731420 0.334088 H\n0.150771 0.152599 0.923186 H\n0.849229 0.847401 0.076814 H\n0.040292 0.292965 0.907028 H\n0.959708 0.707035 0.092972 H\n0.031600 0.167053 0.882248 H\n0.968400 0.832947 0.117752 H\n0.187398 0.402484 0.758459 H\n0.812602 0.597516 0.241541 H\n0.189035 0.372095 0.853365 H\n0.810965 0.627905 0.146635 H\n0.323779 0.311741 0.785134 H\n0.676221 0.688259 0.214866 H\n0.432260 0.248423 0.674121 H\n0.567740 0.751577 0.325879 H\n0.577345 0.134696 0.639758 H\n0.422655 0.865304 0.360242 H\n0.451259 0.144258 0.608955 H\n0.548741 0.855742 0.391045 H\n0.505076 0.040275 0.863948 H\n0.494924 0.959725 0.136052 H\n0.600474 0.085795 0.797330 H\n0.399526 0.914205 0.202670 H\n0.450955 0.187497 0.836048 H\n0.549045 0.812503 0.163952 H\n0.598699 0.896664 0.644080 H\n0.401301 0.103336 0.355920 H\n0.662396 0.890419 0.721668 H\n0.337604 0.109581 0.278332 H\n0.237983 0.872739 0.875410 C\n0.762017 0.127261 0.124590 C\n0.579573 0.904239 0.705023 C\n0.420427 0.095761 0.294977 C\n0.695794 0.685103 0.529270 C\n0.304206 0.314897 0.470730 C\n0.856975 0.636214 0.638923 C\n0.143025 0.363786 0.361077 C\n0.838033 0.439817 0.574546 C\n0.161967 0.560183 0.425454 C\n0.435995 0.550732 0.782330 C\n0.564005 0.449268 0.217670 C\n0.511531 0.494121 0.616710 C\n0.488469 0.505879 0.383290 C\n0.678839 0.355663 0.719431 C\n0.321161 0.644337 0.280569 C\n0.349288 0.965526 0.575712 C\n0.650712 0.034474 0.424288 C\n0.092701 0.084534 0.559303 C\n0.907299 0.915466 0.440697 C\n0.228335 0.820246 0.548860 C\n0.771665 0.179754 0.451140 C\n0.942648 0.995297 0.826320 C\n0.057352 0.004703 0.173680 C\n0.924417 0.960360 0.672955 C\n0.075583 0.039640 0.327045 C\n0.082961 0.753370 0.750975 C\n0.917039 0.246630 0.249025 C\n0.735861 0.769336 0.870409 C\n0.264139 0.230664 0.129591 C\n0.625816 0.663151 0.997918 C\n0.374184 0.336849 0.002082 C\n0.747558 0.530147 0.853271 C\n0.252442 0.469853 0.146729 C\n0.340581 0.707559 0.992849 C\n0.659419 0.292441 0.007151 C\n0.356869 0.937352 0.977858 C\n0.643131 0.062648 0.022142 C\n0.085054 0.260966 0.721910 C\n0.914946 0.739034 0.278090 C\n0.094488 0.203266 0.884019 C\n0.905512 0.796734 0.115981 C\n0.227913 0.333624 0.796835 C\n0.772087 0.666376 0.203165 C\n0.481285 0.155641 0.657596 C\n0.518715 0.844359 0.342404 C\n0.507446 0.096818 0.816256 C\n0.492554 0.903182 0.183744 C\n0.626754 0.609303 0.686555 N\n0.373246 0.390697 0.313445 N\n0.157831 0.945103 0.697468 N\n0.842169 0.054897 0.302532 N\n0.512385 0.746986 0.861424 N\n0.487615 0.253014 0.138576 N\n0.312153 0.073713 0.761144 N\n0.687847 0.926287 0.238856 N\n",
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"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
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},
{
"id": "mp-1201766",
"created_at": "2022-09-04T14:39:59.327903Z",
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"formula_full": "Na2 Cu2 H56 C2 S12 N8 O28",
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"energy": -581.71513342,
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},
{
"id": "mp-1238726",
"created_at": "2022-09-04T14:39:59.944679Z",
"structure_string": "Rb8 Cd8 S12 O48\n1.0\n10.554240 0.000000 0.000000\n0.000000 10.779564 0.000000\n0.000000 0.094968 10.841407\nRb Cd S O\n8 8 12 48\ndirect\n0.946631 0.823512 0.055442 Rb\n0.446631 0.176488 0.944558 Rb\n0.833628 0.330382 0.432978 Rb\n0.333628 0.669618 0.567022 Rb\n0.220589 0.430191 0.171617 Rb\n0.720589 0.569809 0.828383 Rb\n0.615373 0.927258 0.293442 Rb\n0.115373 0.072742 0.706558 Rb\n0.807931 0.178801 0.077806 Cd\n0.307931 0.821199 0.922194 Cd\n0.994477 0.670109 0.437600 Cd\n0.494477 0.329891 0.562400 Cd\n0.570783 0.585350 0.165570 Cd\n0.070783 0.414650 0.834430 Cd\n0.225429 0.081656 0.332563 Cd\n0.725429 0.918344 0.667437 Cd\n0.672773 0.626251 0.487633 S\n0.172773 0.373749 0.512367 S\n0.887093 0.469914 0.123185 S\n0.387093 0.530086 0.876815 S\n0.919693 0.961144 0.375092 S\n0.419693 0.038856 0.624908 S\n0.264882 0.755405 0.228698 S\n0.764882 0.244595 0.771302 S\n0.622447 0.874925 0.978909 S\n0.122447 0.125075 0.021091 S\n0.021841 0.744236 0.748046 S\n0.521841 0.255764 0.251954 S\n0.911144 0.828930 0.328591 O\n0.411144 0.171070 0.671409 O\n0.072317 0.723995 0.620544 O\n0.572317 0.276005 0.379456 O\n0.808845 0.583838 0.498713 O\n0.308845 0.416162 0.501287 O\n0.290491 0.890176 0.253792 O\n0.790491 0.109824 0.746208 O\n0.486371 0.911758 0.998983 O\n0.986371 0.088242 0.001017 O\n0.212616 0.746917 0.100625 O\n0.712616 0.253083 0.899375 O\n0.642041 0.838727 0.847796 O\n0.142041 0.161273 0.152204 O\n0.875736 0.340116 0.184634 O\n0.375736 0.659884 0.815366 O\n0.503057 0.375507 0.186332 O\n0.003057 0.624493 0.813668 O\n0.408785 0.858710 0.423601 O\n0.908785 0.141290 0.576399 O\n0.114236 0.823844 0.815520 O\n0.614236 0.176156 0.184480 O\n0.642355 0.650716 0.355863 O\n0.142355 0.349284 0.644137 O\n0.877553 0.044797 0.275188 O\n0.377553 0.955203 0.724812 O\n0.752248 0.511835 0.089942 O\n0.252248 0.488165 0.910058 O\n0.051201 0.987284 0.416559 O\n0.551201 0.012716 0.583441 O\n0.830725 0.969511 0.482609 O\n0.330725 0.030489 0.517391 O\n0.652727 0.740061 0.560810 O\n0.152727 0.259939 0.439190 O\n0.383570 0.683424 0.242331 O\n0.883570 0.316576 0.757669 O\n0.590462 0.526132 0.540148 O\n0.090462 0.473868 0.459852 O\n0.705106 0.980587 0.012964 O\n0.205106 0.019413 0.987036 O\n0.169651 0.702194 0.315531 O\n0.669651 0.297806 0.684469 O\n0.948005 0.445562 0.998768 O\n0.448005 0.554438 0.001232 O\n0.898348 0.810639 0.744535 O\n0.398348 0.189361 0.255465 O\n0.655040 0.766848 0.060361 O\n0.155040 0.233152 0.939639 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cd-O-Rb-S",
"density": 3.6831271509604107,
"density_atomic": 0.061616891173886336,
"volume": 1233.4280187152533,
"volume_molar": 9.77352256056733,
"formula_full": "Rb8 Cd8 S12 O48",
"formula_reduced": "Rb2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -441.80711596,
"energy_per_atom": -5.8132515257894735,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -408.83111596,
"band_gap": 0.8395,
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"is_magnetic": false,
"total_magnetization": 8.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.011000Z",
"spacegroup": 4
},
{
"id": "mp-561066",
"created_at": "2022-09-04T14:40:43.101909Z",
"structure_string": "Tl32 S32\n1.0\n8.027244 0.000000 0.000000\n0.000000 8.027244 0.000000\n0.000000 0.000000 29.991869\nTl S\n32 32\ndirect\n0.418819 0.628092 0.817443 Tl\n0.878155 0.870745 0.202799 Tl\n0.129255 0.121845 0.297201 Tl\n0.910173 0.373946 0.936245 Tl\n0.626745 0.125439 0.697403 Tl\n0.126745 0.374561 0.052597 Tl\n0.629255 0.378155 0.452799 Tl\n0.621845 0.370745 0.047201 Tl\n0.410173 0.126054 0.813755 Tl\n0.378155 0.629255 0.547201 Tl\n0.870745 0.878155 0.797201 Tl\n0.125439 0.626745 0.302597 Tl\n0.626054 0.089827 0.563755 Tl\n0.918819 0.871908 0.932557 Tl\n0.128092 0.081181 0.567443 Tl\n0.089827 0.626054 0.436245 Tl\n0.873946 0.589827 0.686245 Tl\n0.589827 0.873946 0.313755 Tl\n0.625439 0.873255 0.447403 Tl\n0.628092 0.418819 0.182557 Tl\n0.126054 0.410173 0.186245 Tl\n0.874561 0.373255 0.802597 Tl\n0.374561 0.126745 0.947403 Tl\n0.371908 0.581181 0.682557 Tl\n0.373946 0.910173 0.063755 Tl\n0.081181 0.128092 0.432557 Tl\n0.370745 0.621845 0.952799 Tl\n0.373255 0.874561 0.197403 Tl\n0.871908 0.918819 0.067443 Tl\n0.581181 0.371908 0.317443 Tl\n0.121845 0.129255 0.702799 Tl\n0.873255 0.625439 0.552597 Tl\n0.884874 0.884874 0.500000 S\n0.687068 0.131837 0.399641 S\n0.616176 0.857969 0.742506 S\n0.864545 0.135455 0.250000 S\n0.312932 0.868163 0.899641 S\n0.642031 0.116176 0.992506 S\n0.131837 0.687068 0.600359 S\n0.619265 0.683840 0.601879 S\n0.883824 0.357969 0.507494 S\n0.857969 0.616176 0.257494 S\n0.383824 0.142031 0.242506 S\n0.357969 0.883824 0.492506 S\n0.135455 0.864545 0.750000 S\n0.384874 0.615126 0.250000 S\n0.631837 0.812932 0.149641 S\n0.615126 0.384874 0.750000 S\n0.316160 0.380735 0.898121 S\n0.115126 0.115126 0.000000 S\n0.812932 0.631837 0.850359 S\n0.816160 0.119265 0.851879 S\n0.187068 0.368163 0.350359 S\n0.368163 0.187068 0.649641 S\n0.380735 0.316160 0.101879 S\n0.364545 0.364545 0.500000 S\n0.635455 0.635455 0.000000 S\n0.880735 0.183840 0.648121 S\n0.116176 0.642031 0.007494 S\n0.183840 0.880735 0.351879 S\n0.142031 0.383824 0.757494 S\n0.868163 0.312932 0.100359 S\n0.119265 0.816160 0.148121 S\n0.683840 0.619265 0.398121 S\n",
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],
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"density": 6.50127913126112,
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"volume": 1932.5754526955386,
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"formula_full": "Tl32 S32",
"formula_reduced": "TlS",
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"updated_at": "2021-11-28T01:35:08.225000Z",
"spacegroup": 92
}
]
}