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{
"id": "mp-1245549",
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"structure_string": "Bi4 S3 N2\n1.0\n7.242168 -0.125901 -0.800999\n1.106026 3.722815 0.000000\n5.934241 -1.763028 7.025693\nBi S N\n4 3 2\ndirect\n0.240860 0.879570 0.586048 Bi\n0.759140 0.120430 0.413952 Bi\n0.634551 0.682725 0.116132 Bi\n0.365449 0.317275 0.883868 Bi\n0.000000 0.000000 0.000000 S\n0.703023 0.648488 0.723143 S\n0.296977 0.351512 0.276857 S\n0.622219 0.688890 0.360070 N\n0.377781 0.311110 0.639930 N\n",
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{
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"structure_string": "Tb2 N6 O30\n1.0\n7.181588 0.000000 0.000000\n2.681368 8.124196 0.000000\n2.292618 3.167207 11.043540\nTb N O\n2 6 30\ndirect\n0.470666 0.354422 0.290068 Tb\n0.529334 0.645578 0.709932 Tb\n0.575185 0.082487 0.187023 N\n0.424815 0.917513 0.812977 N\n0.240876 0.329333 0.512893 N\n0.759124 0.670667 0.487107 N\n0.239004 0.667435 0.171208 N\n0.760996 0.332565 0.828792 N\n0.782726 0.590308 0.061648 O\n0.217274 0.409692 0.938352 O\n0.783765 0.114977 0.513852 O\n0.216235 0.885023 0.486148 O\n0.867403 0.335936 0.281756 O\n0.132597 0.664064 0.718244 O\n0.979807 0.222283 0.237929 O\n0.020193 0.777717 0.762071 O\n0.188267 0.268535 0.990992 O\n0.811733 0.731465 0.009008 O\n0.812159 0.119197 0.613003 O\n0.187841 0.880803 0.386997 O\n0.584773 0.237175 0.124230 O\n0.415227 0.762825 0.875770 O\n0.557514 0.058607 0.304347 O\n0.442486 0.941393 0.695653 O\n0.576230 0.974120 0.141268 O\n0.423770 0.025880 0.858732 O\n0.221838 0.269538 0.426739 O\n0.778162 0.730462 0.573261 O\n0.392867 0.388313 0.492711 O\n0.607133 0.611687 0.507289 O\n0.123015 0.329871 0.602515 O\n0.876985 0.670129 0.397485 O\n0.378239 0.657642 0.230970 O\n0.621761 0.342358 0.769030 O\n0.234087 0.517567 0.164570 O\n0.765913 0.482433 0.835430 O\n0.122603 0.799654 0.126037 O\n0.877397 0.200346 0.873963 O\n",
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"formula_full": "Tb2 N6 O30",
"formula_reduced": "Tb(NO5)3",
"formula_anonymous": "AB3C15",
"energy": -234.92155261,
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"spacegroup": 2
},
{
"id": "mp-1189915",
"created_at": "2022-09-04T14:45:15.666850Z",
"structure_string": "Eu2 Cr2 Te2 O12\n1.0\n-2.596640 -4.501231 -0.003363\n-2.599860 4.503090 0.006726\n0.006472 -0.011210 -10.279022\nEu Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333067 0.666533 0.250000 Cr\n0.666933 0.333467 0.750000 Cr\n0.332769 0.666384 0.750000 Te\n0.667231 0.333616 0.250000 Te\n0.373065 0.366151 0.143530 O\n0.633485 0.006141 0.143512 O\n0.993535 0.626868 0.143556 O\n0.626935 0.633849 0.856470 O\n0.366515 0.993859 0.856488 O\n0.006465 0.373132 0.856444 O\n0.633485 0.627345 0.356488 O\n0.373065 0.006914 0.356470 O\n0.993535 0.366667 0.356444 O\n0.366515 0.372655 0.643512 O\n0.626935 0.993086 0.643530 O\n0.006465 0.633333 0.643556 O\n",
"nsites": 18,
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"volume": 240.4822006859359,
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"formula_full": "Eu2 Cr2 Te2 O12",
"formula_reduced": "EuCrTeO6",
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{
"id": "mp-735545",
"created_at": "2022-09-04T14:45:15.673774Z",
"structure_string": "Rb8 Fe4 H8 Cl20 O4\n1.0\n7.208394 0.000000 0.000000\n0.000000 10.018569 0.000000\n0.000000 0.000000 14.054439\nRb Fe H Cl O\n8 4 8 20 4\ndirect\n0.344513 0.500096 0.856578 Rb\n0.155487 0.999904 0.356578 Rb\n0.655487 0.000096 0.143422 Rb\n0.844513 0.499904 0.643422 Rb\n0.655487 0.499904 0.143422 Rb\n0.844513 0.000096 0.643422 Rb\n0.344513 0.999904 0.856578 Rb\n0.155487 0.500096 0.356578 Rb\n0.309336 0.250000 0.614591 Fe\n0.190664 0.250000 0.114591 Fe\n0.690664 0.750000 0.385409 Fe\n0.809336 0.750000 0.885409 Fe\n0.547131 0.330297 0.464611 H\n0.952869 0.169703 0.964611 H\n0.452869 0.830297 0.535389 H\n0.047131 0.669703 0.035389 H\n0.452869 0.669703 0.535389 H\n0.047131 0.830297 0.035389 H\n0.547131 0.169703 0.464611 H\n0.952869 0.330297 0.964611 H\n0.101744 0.250000 0.745577 Cl\n0.398256 0.250000 0.245577 Cl\n0.898256 0.750000 0.254423 Cl\n0.601744 0.750000 0.754423 Cl\n0.569133 0.250000 0.720691 Cl\n0.930867 0.250000 0.220691 Cl\n0.430867 0.750000 0.279309 Cl\n0.069133 0.750000 0.779309 Cl\n0.046858 0.250000 0.506528 Cl\n0.453142 0.250000 0.006528 Cl\n0.953142 0.750000 0.493472 Cl\n0.546858 0.750000 0.993472 Cl\n0.323610 0.491047 0.603697 Cl\n0.176390 0.008953 0.103697 Cl\n0.676390 0.991047 0.396303 Cl\n0.823610 0.508953 0.896303 Cl\n0.676390 0.508953 0.396303 Cl\n0.823610 0.991047 0.896303 Cl\n0.323610 0.008953 0.603697 Cl\n0.176390 0.491047 0.103697 Cl\n0.493702 0.250000 0.495029 O\n0.006298 0.250000 0.995029 O\n0.506298 0.750000 0.504971 O\n0.993702 0.750000 0.004971 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cl-Fe-H-O-Rb",
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"density_atomic": 0.04335058390013291,
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"formula_full": "Rb8 Fe4 H8 Cl20 O4",
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"updated_at": "2021-11-28T01:37:02.715000Z",
"spacegroup": 62
},
{
"id": "mp-1074144",
"created_at": "2022-09-04T14:45:15.720617Z",
"structure_string": "Mg8 Si14\n1.0\n1.974090 15.424037 0.000000\n-1.974090 15.424037 0.000000\n0.000000 0.425818 6.500509\nMg Si\n8 14\ndirect\n0.186026 0.186026 0.172998 Mg\n0.392182 0.392182 0.444971 Mg\n0.959013 0.959013 0.268777 Mg\n0.817882 0.817882 0.653213 Mg\n0.225846 0.225846 0.661007 Mg\n0.597596 0.597596 0.209258 Mg\n0.933711 0.933711 0.746336 Mg\n0.854241 0.854241 0.142942 Mg\n0.666402 0.666402 0.488806 Si\n0.664273 0.664273 0.870645 Si\n0.116114 0.116114 0.513962 Si\n0.115311 0.115311 0.887909 Si\n0.366823 0.366823 0.835624 Si\n0.425588 0.425588 0.051031 Si\n0.040128 0.040128 0.032964 Si\n0.742999 0.742999 0.968460 Si\n0.299887 0.299887 0.358255 Si\n0.495470 0.495470 0.538728 Si\n0.040530 0.040530 0.415165 Si\n0.745989 0.745989 0.345961 Si\n0.292840 0.292840 0.985324 Si\n0.501764 0.501764 0.911263 Si\n",
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"elements": [
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"volume": 395.86068012636093,
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"formula_full": "Mg8 Si14",
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"spacegroup": 8
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{
"id": "mp-831249",
"created_at": "2022-09-04T14:45:15.674409Z",
"structure_string": "V16 Cr8 O52\n1.0\n9.410570 0.000000 0.000000\n0.000000 8.593764 0.000000\n0.000000 3.569946 14.284061\nV Cr O\n16 8 52\ndirect\n0.758202 0.880277 0.926581 V\n0.276606 0.714345 0.842428 V\n0.694649 0.791664 0.661299 V\n0.741798 0.880277 0.426581 V\n0.746152 0.491765 0.926944 V\n0.223394 0.714345 0.342428 V\n0.805351 0.791664 0.161299 V\n0.246152 0.508235 0.573056 V\n0.753848 0.491765 0.426944 V\n0.194649 0.208336 0.838701 V\n0.776606 0.285655 0.657572 V\n0.253848 0.508235 0.073056 V\n0.258202 0.119723 0.573419 V\n0.305351 0.208336 0.338701 V\n0.723394 0.285655 0.157572 V\n0.241798 0.119723 0.073419 V\n0.997978 0.943985 0.723748 Cr\n0.502022 0.943985 0.223748 Cr\n0.002341 0.570068 0.740224 Cr\n0.502341 0.429932 0.759776 Cr\n0.497659 0.570068 0.240223 Cr\n0.997659 0.429932 0.259776 Cr\n0.497978 0.056015 0.776252 Cr\n0.002022 0.056015 0.276252 Cr\n0.619289 0.007089 0.892248 O\n0.887985 0.905641 0.844946 O\n0.358475 0.892259 0.836791 O\n0.613971 0.899170 0.728790 O\n0.880711 0.007089 0.392248 O\n0.668762 0.890161 0.538626 O\n0.685790 0.681022 0.944449 O\n0.119078 0.748112 0.772996 O\n0.882107 0.770489 0.685020 O\n0.612015 0.905641 0.344946 O\n0.213064 0.633938 0.960344 O\n0.141525 0.892259 0.336791 O\n0.886029 0.899170 0.228790 O\n0.384449 0.587158 0.804024 O\n0.891571 0.531209 0.858496 O\n0.629491 0.601773 0.688147 O\n0.831238 0.890161 0.038626 O\n0.814210 0.681022 0.444449 O\n0.380922 0.748112 0.272996 O\n0.617893 0.770489 0.185020 O\n0.114537 0.590563 0.624016 O\n0.286936 0.633938 0.460344 O\n0.614537 0.409437 0.875984 O\n0.129491 0.398227 0.811853 O\n0.391571 0.468791 0.641504 O\n0.115551 0.587158 0.304024 O\n0.884449 0.412842 0.695976 O\n0.608429 0.531209 0.358496 O\n0.870509 0.601773 0.188147 O\n0.385463 0.590563 0.124016 O\n0.713064 0.366062 0.539656 O\n0.885463 0.409437 0.375984 O\n0.382107 0.229511 0.814980 O\n0.619078 0.251888 0.727004 O\n0.185790 0.318978 0.555551 O\n0.168762 0.109839 0.961374 O\n0.370509 0.398227 0.311853 O\n0.108429 0.468791 0.141504 O\n0.615551 0.412842 0.195976 O\n0.113971 0.100830 0.771210 O\n0.858475 0.107741 0.663209 O\n0.786936 0.366062 0.039656 O\n0.387985 0.094359 0.655054 O\n0.117893 0.229511 0.314980 O\n0.880922 0.251888 0.227004 O\n0.314210 0.318978 0.055551 O\n0.331238 0.109839 0.461374 O\n0.119289 0.992911 0.607752 O\n0.386029 0.100830 0.271210 O\n0.641525 0.107741 0.163209 O\n0.112015 0.094359 0.155054 O\n0.380711 0.992911 0.107752 O\n",
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"volume": 1155.1836906246751,
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"formula_full": "V16 Cr8 O52",
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{
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"created_at": "2022-09-04T14:45:15.761637Z",
"structure_string": "Ti1 Si2\n1.0\n-1.472872 1.712130 4.212083\n1.472872 -1.712130 4.212083\n1.472872 1.712130 -4.212083\nTi Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.329922 0.329922 0.000000 Si\n0.670078 0.670078 0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:45:15.774172Z",
"structure_string": "Ta4 Fe4 O16\n1.0\n4.561853 0.000003 -0.000006\n0.000007 11.836678 0.000002\n-0.000006 0.000001 4.948814\nTa Fe O\n4 4 16\ndirect\n0.999999 0.172420 0.250000 Ta\n0.000000 0.827580 0.750000 Ta\n0.500000 0.672418 0.249999 Ta\n0.500001 0.327582 0.750000 Ta\n0.500001 0.066648 0.749999 Fe\n0.499997 0.933352 0.250001 Fe\n0.999999 0.433359 0.250002 Fe\n0.000000 0.566641 0.750001 Fe\n0.230061 0.307569 0.072423 O\n0.230061 0.692432 0.572423 O\n0.269937 0.192437 0.572422 O\n0.269936 0.807564 0.072421 O\n0.730064 0.192437 0.927578 O\n0.730064 0.807563 0.427579 O\n0.769940 0.307568 0.427577 O\n0.769939 0.692432 0.927577 O\n0.245478 0.437930 0.585287 O\n0.245478 0.562070 0.085287 O\n0.254522 0.062072 0.085287 O\n0.254521 0.937928 0.585287 O\n0.745479 0.062072 0.414712 O\n0.745479 0.937928 0.914713 O\n0.754522 0.562071 0.414712 O\n0.754523 0.437930 0.914713 O\n",
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{
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"structure_string": "Mg2 C2 N4\n1.0\n-2.245582 2.245582 3.088879\n2.245582 -2.245582 3.088879\n2.245582 2.245582 -3.088879\nMg C N\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 C\n0.250000 0.750000 0.500000 C\n0.522140 0.625000 0.397140 N\n0.875000 0.477860 0.102860 N\n0.227860 0.125000 0.602860 N\n0.375000 0.772140 0.897140 N\n",
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{
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{
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{
"id": "mp-1220956",
"created_at": "2022-09-04T14:45:15.800624Z",
"structure_string": "Na8 Zr3 Ti3 Mn2 Si8 O34 F2\n1.0\n5.595409 0.000000 0.000000\n-0.020564 7.146003 0.000000\n-1.443804 -0.073810 18.184612\nNa Zr Ti Mn Si O F\n8 3 3 2 8 34 2\ndirect\n0.632588 0.610613 0.426826 Na\n0.874650 0.616331 0.067792 Na\n0.368875 0.385204 0.568748 Na\n0.131614 0.389332 0.927050 Na\n0.745285 0.841255 0.249914 Na\n0.245226 0.159535 0.753083 Na\n0.254417 0.609042 0.250502 Na\n0.752730 0.389995 0.751961 Na\n0.621542 0.124191 0.422096 Zr\n0.882473 0.118770 0.072221 Zr\n0.378839 0.878080 0.574326 Zr\n0.241298 0.111039 0.248114 Ti\n0.736818 0.890694 0.750657 Ti\n0.122087 0.874424 0.920318 Ti\n0.745017 0.360241 0.251032 Mn\n0.245554 0.637269 0.752612 Mn\n0.113809 0.387583 0.395687 Si\n0.388082 0.386360 0.103762 Si\n0.887532 0.612865 0.606556 Si\n0.612346 0.617554 0.896409 Si\n0.115837 0.842512 0.395847 Si\n0.380857 0.842099 0.102552 Si\n0.882816 0.157223 0.605757 Si\n0.611108 0.154440 0.897752 Si\n0.351575 0.908437 0.450293 O\n0.147184 0.905457 0.048796 O\n0.647285 0.093016 0.552228 O\n0.853847 0.087441 0.947762 O\n0.136622 0.917407 0.311985 O\n0.355221 0.918369 0.186769 O\n0.860984 0.079577 0.689544 O\n0.633257 0.087862 0.811842 O\n0.359723 0.322103 0.441493 O\n0.141641 0.324498 0.057321 O\n0.641864 0.676248 0.560640 O\n0.865028 0.688519 0.938391 O\n0.879286 0.327148 0.437797 O\n0.627096 0.326088 0.063938 O\n0.125892 0.670814 0.565876 O\n0.369532 0.690521 0.933255 O\n0.551027 0.131746 0.312063 O\n0.942390 0.141028 0.187532 O\n0.442591 0.860502 0.689695 O\n0.047700 0.870144 0.820928 O\n0.086822 0.312021 0.310088 O\n0.409235 0.309598 0.189283 O\n0.914514 0.692381 0.692254 O\n0.587317 0.682252 0.809263 O\n0.133733 0.615657 0.390748 O\n0.376928 0.614530 0.110724 O\n0.875553 0.384610 0.613707 O\n0.617818 0.386157 0.897046 O\n0.860149 0.901623 0.423801 O\n0.640860 0.902323 0.077547 O\n0.140126 0.096283 0.579065 O\n0.351920 0.082884 0.921524 O\n0.630786 0.547534 0.303412 O\n0.129849 0.449393 0.803389 O\n0.895894 0.567307 0.189120 F\n0.397352 0.431871 0.689307 F\n",
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}