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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1141",
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"results": [
{
"id": "jvasp-21825",
"created_at": "2022-09-04T14:37:30.082609Z",
"updated_at": "2022-09-04T14:37:30.082636Z",
"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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{
"id": "jvasp-53662",
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"structure_string": "Ba1 Fe2 S4\n1.0\n4.592651 0.170508 2.427811\n2.135000 5.620024 1.131933\n-0.290983 0.082239 6.110051\nBa Fe S\n1 2 4\ndirect\n0.750000 -0.000047 0.000047 Ba\n0.250000 0.499940 0.500060 Fe\n0.750000 0.500058 0.499942 Fe\n0.154059 0.500020 0.192120 S\n0.345941 0.807880 0.499979 S\n0.654069 0.192133 0.499983 S\n0.845931 0.500016 0.807867 S\n",
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{
"id": "jvasp-42934",
"created_at": "2022-09-04T14:38:11.034671Z",
"updated_at": "2022-09-04T14:38:11.034705Z",
"structure_string": "Cr4 O1 F11\n1.0\n-4.910038 0.000000 0.000000\n-2.455019 -4.626727 -0.066111\n0.000000 -2.570379 8.015277\nCr O F\n4 1 11\ndirect\n0.744930 0.517850 0.258999 Cr\n0.512779 0.982151 0.491002 Cr\n0.250961 0.496118 0.748731 Cr\n0.997078 0.003882 0.001269 Cr\n0.759992 0.750001 0.375000 O\n0.805226 0.747273 0.691964 F\n0.802499 0.752728 0.058037 F\n0.738347 0.257828 0.126668 F\n0.695622 0.249477 0.805215 F\n0.691887 0.249419 0.443654 F\n0.303165 0.749079 0.553091 F\n0.302244 0.750922 0.196909 F\n0.262698 0.750001 0.875000 F\n0.246175 0.242172 0.623332 F\n0.191304 0.250581 0.306346 F\n0.195097 0.250523 0.944786 F\n",
"nsites": 16,
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"volume": 182.92066124543538,
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"spacegroup": 5
},
{
"id": "jvasp-117035",
"created_at": "2022-09-04T14:38:47.805552Z",
"updated_at": "2022-09-04T14:38:47.805570Z",
"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
"nsites": 24,
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"elements": [
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],
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},
{
"id": "jvasp-20790",
"created_at": "2022-09-04T14:38:35.586398Z",
"updated_at": "2022-09-04T14:38:35.586408Z",
"structure_string": "Ba8 Al10\n1.0\n3.056952 -5.294798 -0.000000\n3.056952 5.294798 0.000000\n-0.000000 -0.000000 17.858155\nBa Al\n8 10\ndirect\n0.000000 0.000000 0.641987 Ba\n0.000000 0.000000 0.141987 Ba\n0.000000 0.000000 0.358013 Ba\n0.000000 0.000000 0.858012 Ba\n0.333333 0.666667 0.070051 Ba\n0.666667 0.333333 0.570051 Ba\n0.666667 0.333333 0.929949 Ba\n0.333333 0.666667 0.429949 Ba\n0.666667 0.333333 0.136056 Al\n0.333333 0.666667 0.636056 Al\n0.509945 0.490054 0.750000 Al\n0.490054 0.980109 0.250000 Al\n0.490054 0.509945 0.250000 Al\n0.980109 0.490054 0.750000 Al\n0.509946 0.019890 0.750000 Al\n0.333333 0.666667 0.863944 Al\n0.019890 0.509946 0.250000 Al\n0.666667 0.333333 0.363944 Al\n",
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"elements": [
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],
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"density": 3.930678511588198,
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"volume": 578.1021698201523,
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"formula_full": "Ba8 Al10",
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"spacegroup": 194
},
{
"id": "jvasp-54780",
"created_at": "2022-09-04T14:37:04.711996Z",
"updated_at": "2022-09-04T14:37:04.712012Z",
"structure_string": "Sb4 H4 O12\n1.0\n5.373006 5.362724 0.000000\n0.000000 5.362724 5.007192\n5.373006 0.000000 5.007192\nSb H O\n4 4 12\ndirect\n0.997968 0.496866 0.002440 Sb\n0.997275 0.997559 0.503134 Sb\n0.496867 0.997967 0.002726 Sb\n0.997561 0.997273 0.002033 Sb\n0.588216 0.052082 0.264499 H\n0.052083 0.588215 0.595205 H\n0.404796 0.735501 0.947918 H\n0.735502 0.404794 0.411785 H\n0.308745 0.308743 0.941256 O\n0.930911 0.930910 0.319090 O\n0.897364 0.337506 0.341910 O\n0.337508 0.897362 0.923221 O\n0.681711 0.070252 0.690165 O\n0.076780 0.658090 0.662493 O\n0.680911 0.680910 0.069090 O\n0.058745 0.058744 0.691256 O\n0.942128 0.309834 0.929748 O\n0.658091 0.076779 0.102637 O\n0.070253 0.681710 0.057873 O\n0.309836 0.942127 0.318290 O\n",
"nsites": 20,
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"elements": [
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"H",
"O"
],
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"density": 3.930826169198034,
"density_atomic": 0.0693111307141529,
"volume": 288.5539421147565,
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"formula_full": "Sb4 H4 O12",
"formula_reduced": "SbHO3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-39392",
"created_at": "2022-09-04T14:38:29.857653Z",
"updated_at": "2022-09-04T14:38:29.857666Z",
"structure_string": "Nd2 Cl4\n1.0\n7.118427 0.000000 0.000000\n0.000000 7.118427 0.000000\n0.000000 0.000000 3.587257\nNd Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.279304 0.279304 0.000000 Cl\n0.720697 0.720697 0.000000 Cl\n0.220697 0.779304 0.500000 Cl\n0.779304 0.220697 0.500000 Cl\n",
"nsites": 6,
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"volume": 181.77349730193737,
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"formula_full": "Nd2 Cl4",
"formula_reduced": "NdCl2",
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"spacegroup": 136
},
{
"id": "jvasp-52380",
"created_at": "2022-09-04T14:37:06.751485Z",
"updated_at": "2022-09-04T14:37:06.751522Z",
"structure_string": "Li6 Bi2 S6\n1.0\n5.433545 3.136901 2.693035\n-5.433383 3.137158 2.693076\n-0.000200 -6.274029 2.692996\nLi Bi S\n6 2 6\ndirect\n0.299821 0.899673 0.527988 Li\n0.399676 0.799819 0.027988 Li\n0.799818 0.027992 0.399673 Li\n0.527991 0.299818 0.899673 Li\n0.899675 0.527990 0.299821 Li\n0.027993 0.399672 0.799823 Li\n0.492531 0.492534 0.492534 Bi\n0.992534 0.992532 0.992535 Bi\n0.073083 0.717238 0.705603 S\n0.217239 0.573085 0.205603 S\n0.205605 0.217239 0.573086 S\n0.717243 0.705605 0.073087 S\n0.573084 0.205604 0.217240 S\n0.705601 0.073084 0.717238 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.931037560745575,
"density_atomic": 0.05083240614765751,
"volume": 275.4148595550037,
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"formula_full": "Li6 Bi2 S6",
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"spacegroup": 161
},
{
"id": "jvasp-49391",
"created_at": "2022-09-04T14:37:03.878048Z",
"updated_at": "2022-09-04T14:37:03.878062Z",
"structure_string": "Rb12 Sb4 Se12\n1.0\n10.128994 0.000000 -0.000000\n-0.000000 10.128994 0.000000\n0.000000 0.000000 10.128994\nRb Sb Se\n12 4 12\ndirect\n0.320366 0.320366 0.320366 Rb\n0.179633 0.679633 0.820366 Rb\n0.820366 0.179633 0.679633 Rb\n0.679633 0.820366 0.179633 Rb\n0.572586 0.572586 0.572586 Rb\n0.927413 0.427414 0.072586 Rb\n0.072586 0.927413 0.427414 Rb\n0.427414 0.072586 0.927413 Rb\n0.812487 0.812487 0.812487 Rb\n0.687512 0.187512 0.312488 Rb\n0.312488 0.687512 0.187512 Rb\n0.187512 0.312488 0.687512 Rb\n0.969865 0.530134 0.469865 Sb\n0.530134 0.469865 0.969865 Sb\n0.469865 0.969865 0.530134 Sb\n0.030134 0.030134 0.030134 Sb\n0.215220 0.605151 0.497123 Se\n0.497123 0.215220 0.605151 Se\n0.605151 0.497123 0.215220 Se\n0.894849 0.502877 0.715220 Se\n0.997123 0.284780 0.394849 Se\n0.394849 0.997123 0.284780 Se\n0.002877 0.784780 0.105151 Se\n0.502877 0.715220 0.894849 Se\n0.105151 0.002877 0.784780 Se\n0.715220 0.894849 0.502877 Se\n0.784780 0.105151 0.002877 Se\n0.284780 0.394849 0.997123 Se\n",
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"volume": 1039.199529950556,
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{
"id": "jvasp-38020",
"created_at": "2022-09-04T14:38:07.461132Z",
"updated_at": "2022-09-04T14:38:07.461155Z",
"structure_string": "Al3 Cu1\n1.0\n2.815937 -0.000000 0.000000\n-0.000000 2.815937 0.000000\n-0.000000 -0.000000 7.696921\nAl Cu\n3 1\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.777363 Al\n0.500000 0.500000 0.222637 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"formula_full": "Al3 Cu1",
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},
{
"id": "jvasp-58854",
"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
"nsites": 22,
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],
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"volume": 788.7345014425722,
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"formula_full": "Rb8 Cd2 Br12",
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},
{
"id": "jvasp-49924",
"created_at": "2022-09-04T14:37:56.150340Z",
"updated_at": "2022-09-04T14:37:56.150358Z",
"structure_string": "Ti6 N4 O6\n1.0\n3.847025 0.000000 -0.000000\n-1.923513 4.872314 -0.019542\n-0.000000 -0.049750 9.897193\nTi N O\n6 4 6\ndirect\n0.145623 0.291246 0.565944 Ti\n0.147300 0.294600 0.940306 Ti\n0.200518 0.401034 0.249023 Ti\n0.800287 0.600574 0.757093 Ti\n0.859496 0.718994 0.056578 Ti\n0.865066 0.730134 0.439336 Ti\n0.305290 0.610579 0.428168 N\n0.311116 0.622232 0.079015 N\n0.237667 0.475334 0.744935 N\n0.693623 0.387246 0.926901 N\n0.047450 0.094899 0.117901 O\n0.042053 0.084106 0.376914 O\n0.952409 0.904818 0.615402 O\n0.954764 0.909528 0.881162 O\n0.683755 0.367511 0.570231 O\n0.753577 0.507156 0.251090 O\n",
"nsites": 16,
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"volume": 185.50839198248738,
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"formula_full": "Ti6 N4 O6",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 8
}
]
}