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{
"id": "mp-754251",
"created_at": "2022-09-04T14:40:25.948105Z",
"structure_string": "K6 Sn2 P2 C2 O14\n1.0\n7.551772 0.000000 0.000000\n0.000000 5.688747 0.000000\n0.000000 0.332470 10.144008\nK Sn P C O\n6 2 2 2 14\ndirect\n0.250000 0.763618 0.916318 K\n0.002277 0.256540 0.742529 K\n0.497723 0.256540 0.742529 K\n0.502277 0.743460 0.257471 K\n0.997723 0.743460 0.257471 K\n0.750000 0.236382 0.083682 K\n0.750000 0.773556 0.627344 Sn\n0.250000 0.226444 0.372656 Sn\n0.250000 0.708284 0.588854 P\n0.750000 0.291716 0.411146 P\n0.750000 0.737941 0.933363 C\n0.250000 0.262059 0.066637 C\n0.250000 0.269329 0.938190 O\n0.750000 0.941110 0.868924 O\n0.750000 0.543338 0.868701 O\n0.082275 0.780961 0.667955 O\n0.417725 0.780961 0.667955 O\n0.250000 0.434693 0.575742 O\n0.750000 0.173103 0.553335 O\n0.250000 0.826897 0.446665 O\n0.750000 0.565307 0.424258 O\n0.582275 0.219039 0.332045 O\n0.917725 0.219039 0.332045 O\n0.250000 0.456662 0.131299 O\n0.250000 0.058890 0.131076 O\n0.750000 0.730671 0.061810 O\n",
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{
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"created_at": "2022-09-04T14:40:26.019698Z",
"structure_string": "Sm12 Sb16 Se36\n1.0\n16.689043 0.000000 0.000000\n0.000000 4.027325 0.000000\n0.000000 0.000000 25.309806\nSm Sb Se\n12 16 36\ndirect\n0.126146 0.250000 0.441999 Sm\n0.626146 0.250000 0.058001 Sm\n0.873854 0.750000 0.558001 Sm\n0.373854 0.750000 0.941999 Sm\n0.328439 0.250000 0.321068 Sm\n0.828439 0.250000 0.178932 Sm\n0.671561 0.750000 0.678932 Sm\n0.171561 0.750000 0.821068 Sm\n0.044370 0.250000 0.268943 Sm\n0.544370 0.250000 0.231057 Sm\n0.955630 0.750000 0.731057 Sm\n0.455630 0.750000 0.768943 Sm\n0.142960 0.250000 0.997920 Sb\n0.642960 0.250000 0.502080 Sb\n0.857040 0.750000 0.002080 Sb\n0.357040 0.750000 0.497920 Sb\n0.456666 0.250000 0.581307 Sb\n0.956666 0.250000 0.918693 Sb\n0.543334 0.750000 0.418693 Sb\n0.043334 0.750000 0.081307 Sb\n0.106779 0.250000 0.605908 Sb\n0.606779 0.250000 0.894092 Sb\n0.893221 0.750000 0.394092 Sb\n0.393221 0.750000 0.105908 Sb\n0.268520 0.250000 0.673211 Sb\n0.768520 0.250000 0.826789 Sb\n0.731480 0.750000 0.326789 Sb\n0.231480 0.750000 0.173211 Sb\n0.250124 0.250000 0.901097 Se\n0.750124 0.250000 0.598903 Se\n0.749876 0.750000 0.098903 Se\n0.249876 0.750000 0.401097 Se\n0.448467 0.250000 0.864031 Se\n0.948467 0.250000 0.635969 Se\n0.551533 0.750000 0.135969 Se\n0.051533 0.750000 0.364031 Se\n0.045654 0.250000 0.793078 Se\n0.545654 0.250000 0.706922 Se\n0.954346 0.750000 0.206922 Se\n0.454346 0.750000 0.293078 Se\n0.294890 0.250000 0.776660 Se\n0.794890 0.250000 0.723340 Se\n0.705110 0.750000 0.223340 Se\n0.205110 0.750000 0.276660 Se\n0.430769 0.250000 0.421952 Se\n0.930769 0.250000 0.078048 Se\n0.569231 0.750000 0.578048 Se\n0.069231 0.750000 0.921952 Se\n0.440009 0.250000 0.031045 Se\n0.940009 0.250000 0.468955 Se\n0.559991 0.750000 0.968955 Se\n0.059991 0.750000 0.531045 Se\n0.251061 0.250000 0.527372 Se\n0.751061 0.250000 0.972628 Se\n0.748939 0.750000 0.472628 Se\n0.248939 0.750000 0.027372 Se\n0.374493 0.250000 0.189741 Se\n0.874493 0.250000 0.310259 Se\n0.625507 0.750000 0.810259 Se\n0.125507 0.750000 0.689741 Se\n0.124162 0.250000 0.160485 Se\n0.624162 0.250000 0.339515 Se\n0.875838 0.750000 0.839515 Se\n0.375838 0.750000 0.660485 Se\n",
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"density": 6.437683234335383,
"density_atomic": 0.03762210108819462,
"volume": 1701.127745363548,
"volume_molar": 16.00692302081363,
"formula_full": "Sm12 Sb16 Se36",
"formula_reduced": "Sm3Sb4Se9",
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"energy": -321.64283411,
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{
"id": "mp-22744",
"created_at": "2022-09-04T14:40:25.912186Z",
"structure_string": "Ta22 Ni4 Se16\n1.0\n3.441395 0.000000 0.000000\n0.000000 12.102401 0.000000\n0.000000 0.000000 19.654586\nTa Ni Se\n22 4 16\ndirect\n0.500000 0.819141 0.051239 Ta\n0.500000 0.180859 0.948761 Ta\n0.000000 0.680859 0.551239 Ta\n0.000000 0.319141 0.448761 Ta\n0.500000 0.448491 0.742118 Ta\n0.500000 0.551509 0.257882 Ta\n0.000000 0.948491 0.757882 Ta\n0.000000 0.051509 0.242118 Ta\n0.500000 0.062372 0.114667 Ta\n0.500000 0.937628 0.885333 Ta\n0.000000 0.562372 0.385333 Ta\n0.000000 0.437628 0.614667 Ta\n0.500000 0.174108 0.354123 Ta\n0.500000 0.825892 0.645877 Ta\n0.000000 0.674108 0.145877 Ta\n0.000000 0.325892 0.854123 Ta\n0.500000 0.156652 0.787249 Ta\n0.500000 0.843348 0.212751 Ta\n0.000000 0.656652 0.712751 Ta\n0.000000 0.343348 0.287249 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.092647 0.870763 Ni\n0.000000 0.907353 0.129237 Ni\n0.500000 0.592647 0.629237 Ni\n0.500000 0.407353 0.370763 Ni\n0.500000 0.292617 0.554886 Se\n0.500000 0.707383 0.445114 Se\n0.000000 0.792617 0.945114 Se\n0.000000 0.207383 0.054886 Se\n0.500000 0.041760 0.674222 Se\n0.500000 0.958240 0.325778 Se\n0.000000 0.541760 0.825778 Se\n0.000000 0.458240 0.174222 Se\n0.500000 0.391930 0.945988 Se\n0.500000 0.608070 0.054012 Se\n0.000000 0.891930 0.554012 Se\n0.000000 0.108070 0.445988 Se\n0.000000 0.285220 0.713487 Se\n0.000000 0.714780 0.286513 Se\n0.500000 0.785220 0.786513 Se\n0.500000 0.214780 0.213487 Se\n",
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"volume": 818.5966489531509,
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"formula_full": "Ta22 Ni4 Se16",
"formula_reduced": "Ta11(NiSe4)2",
"formula_anonymous": "A2B8C11",
"energy": -371.47597401,
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"spacegroup": 58
},
{
"id": "mp-1047421",
"created_at": "2022-09-04T14:40:25.913943Z",
"structure_string": "Ba1 Ti4 O8\n1.0\n2.892531 -5.010011 0.000000\n2.892531 5.010011 0.000000\n0.000000 0.000000 7.958697\nBa Ti O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765218 Ti\n0.666667 0.333333 0.765218 Ti\n0.333333 0.666667 0.234782 Ti\n0.666667 0.333333 0.234782 Ti\n0.368134 0.368134 0.722897 O\n0.631866 0.000000 0.722897 O\n0.000000 0.631866 0.722897 O\n0.631866 0.631866 0.277103 O\n0.000000 0.368134 0.277103 O\n0.368134 0.000000 0.277103 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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],
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"density": 3.288343726552325,
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"volume": 230.66869993402358,
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"formula_full": "Ba1 Ti4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 162
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{
"id": "mp-1187861",
"created_at": "2022-09-04T14:40:25.915347Z",
"structure_string": "Y1 Lu1 Ir2\n1.0\n0.000000 3.399873 3.399873\n3.399873 0.000000 3.399873\n3.399873 3.399873 0.000000\nY Lu Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"density": 13.69656391536908,
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"volume": 78.5991916090275,
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"formula_full": "Y1 Lu1 Ir2",
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{
"id": "mp-1253743",
"created_at": "2022-09-04T14:40:25.920976Z",
"structure_string": "Ca4 Ti2 Al2 O10\n1.0\n-2.715040 2.859934 7.249263\n2.715040 -2.859934 7.249263\n2.715040 2.859934 -7.249263\nCa Ti Al O\n4 2 2 10\ndirect\n0.423175 0.899568 0.543600 Ca\n0.144032 0.620425 0.543600 Ca\n0.576825 0.120425 0.476394 Ca\n0.855968 0.399568 0.476394 Ca\n0.500000 0.497836 0.997836 Ti\n0.000000 0.997836 0.997836 Ti\n0.826649 0.788101 0.114750 Al\n0.173351 0.288101 0.961452 Al\n0.899430 0.116460 0.515889 O\n0.100570 0.616460 0.217030 O\n0.424667 0.324191 0.043450 O\n0.575333 0.618783 0.899524 O\n0.780742 0.824191 0.899524 O\n0.219258 0.118783 0.043450 O\n0.769259 0.266849 0.010216 O\n0.230741 0.240957 0.497590 O\n0.243367 0.740957 0.010216 O\n0.756633 0.766849 0.497590 O\n",
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"formula_full": "Ca4 Ti2 Al2 O10",
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"spacegroup": 46
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{
"id": "mp-771154",
"created_at": "2022-09-04T14:40:25.930457Z",
"structure_string": "Na12 V4 Si4 B4 O28\n1.0\n0.066861 0.000070 5.343615\n8.920805 6.625553 0.142815\n-8.921006 6.625817 -0.142640\nNa V Si B O\n12 4 4 4 28\ndirect\n0.764851 0.167386 0.082542 Na\n0.764734 0.667534 0.582535 Na\n0.235168 0.832608 0.917450 Na\n0.235305 0.332454 0.417524 Na\n0.253992 0.128745 0.875564 Na\n0.253607 0.628669 0.375448 Na\n0.253749 0.374527 0.121243 Na\n0.253946 0.874443 0.621380 Na\n0.746104 0.625494 0.878816 Na\n0.746033 0.125526 0.378663 Na\n0.745928 0.871188 0.124452 Na\n0.746179 0.371330 0.624555 Na\n0.788472 0.044073 0.705820 V\n0.211521 0.955853 0.294099 V\n0.788644 0.544119 0.205825 V\n0.211350 0.455874 0.794167 V\n0.722564 0.338490 0.911475 Si\n0.722755 0.838600 0.411386 Si\n0.277468 0.661525 0.088479 Si\n0.277218 0.161389 0.588594 Si\n0.733314 0.407805 0.342313 B\n0.733134 0.907725 0.842194 B\n0.266735 0.592178 0.657704 B\n0.266905 0.092298 0.157823 B\n0.318889 0.165342 0.084827 O\n0.318910 0.665172 0.584675 O\n0.681123 0.834698 0.915208 O\n0.681062 0.334798 0.415324 O\n0.969772 0.439078 0.311013 O\n0.969284 0.939052 0.810864 O\n0.030364 0.560910 0.689025 O\n0.030754 0.060939 0.189129 O\n0.544635 0.466462 0.283652 O\n0.544003 0.966323 0.783633 O\n0.455549 0.533572 0.716358 O\n0.456030 0.033680 0.216380 O\n0.426299 0.366394 0.883638 O\n0.426417 0.866483 0.383487 O\n0.573678 0.633699 0.116374 O\n0.573594 0.133512 0.616504 O\n0.106175 0.585711 0.164278 O\n0.106212 0.085465 0.664452 O\n0.893775 0.414312 0.835623 O\n0.893742 0.914516 0.335542 O\n0.790009 0.187728 0.865188 O\n0.790314 0.687884 0.365110 O\n0.790272 0.384829 0.062214 O\n0.790050 0.884843 0.562178 O\n0.209836 0.615204 0.937771 O\n0.209926 0.115146 0.437805 O\n0.209933 0.812281 0.134793 O\n0.209715 0.312132 0.634903 O\n",
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"volume": 631.5648198183654,
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"formula_full": "Na12 V4 Si4 B4 O28",
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"formula_anonymous": "ABCD3E7",
"energy": -375.32499796,
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"spacegroup": 11
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{
"id": "mp-1174718",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.978666 0.000000 0.000000\n-1.201096 9.669296 0.000000\n-0.459175 -4.376819 8.738204\nLi Mn Co O\n8 2 4 14\ndirect\n0.929472 0.856952 0.213537 Li\n0.200927 0.426037 0.365309 Li\n0.492605 0.005989 0.506130 Li\n0.776523 0.560720 0.639372 Li\n0.080550 0.145932 0.787350 Li\n0.357130 0.708783 0.926886 Li\n0.657645 0.292434 0.067663 Li\n0.161751 0.294990 0.570246 Li\n0.987231 0.995714 0.997465 Mn\n0.567632 0.148365 0.296451 Mn\n0.289086 0.570992 0.142725 Co\n0.862345 0.714800 0.429135 Co\n0.432190 0.856082 0.710886 Co\n0.713724 0.422155 0.845900 Co\n0.424389 0.936859 0.109961 O\n0.766060 0.512189 0.251844 O\n0.048524 0.081534 0.382947 O\n0.342685 0.656514 0.537374 O\n0.616969 0.233883 0.699361 O\n0.867150 0.793399 0.815988 O\n0.154639 0.368585 0.968541 O\n0.386658 0.775030 0.317688 O\n0.676114 0.345056 0.451936 O\n0.995265 0.921202 0.604364 O\n0.275261 0.494839 0.760095 O\n0.555552 0.059491 0.888722 O\n0.806992 0.622401 0.026534 O\n0.074932 0.199072 0.185593 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1009878",
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