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{
"count": 55712,
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"results": [
{
"id": "jvasp-42241",
"created_at": "2022-09-04T14:35:51.209902Z",
"updated_at": "2022-09-04T14:35:51.209928Z",
"structure_string": "Li3 Mn2 Cr2 O8\n1.0\n5.737443 0.028040 -0.021579\n-0.013921 5.797703 -0.087115\n-2.844653 -2.913687 4.128112\nLi Mn Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.499999 Mn\n-0.000000 0.499999 -0.000001 Cr\n0.500000 0.499999 0.499999 Cr\n0.780081 0.260761 0.019326 O\n0.765664 0.277959 0.518465 O\n0.234352 0.252802 0.012313 O\n0.758082 0.744343 0.513741 O\n0.241917 0.255655 0.486257 O\n0.765647 0.747196 0.987685 O\n0.234335 0.722039 0.481533 O\n0.219918 0.739237 0.980672 O\n",
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"elements": [
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],
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"formula_full": "Li3 Mn2 Cr2 O8",
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{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density_atomic": 0.09037472552784365,
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"formula_full": "Li3 Fe2 Si2 O8",
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{
"id": "jvasp-98627",
"created_at": "2022-09-04T14:36:11.695811Z",
"updated_at": "2022-09-04T14:36:11.695823Z",
"structure_string": "Na8 Si12 H8 O32\n1.0\n6.387509 0.000000 -3.568703\n0.000000 12.762272 0.000000\n-0.049916 0.000000 9.064179\nNa Si H O\n8 12 8 32\ndirect\n0.143069 0.668779 0.495063 Na\n0.856931 0.168779 0.004937 Na\n0.856931 0.331221 0.504937 Na\n0.143068 0.831221 0.995063 Na\n0.291801 0.076436 0.963583 Na\n0.708198 0.576436 0.536417 Na\n0.708199 0.923564 0.036417 Na\n0.291801 0.423564 0.463583 Na\n0.225043 0.370086 0.066516 Si\n0.774957 0.870086 0.433485 Si\n0.774956 0.629914 0.933485 Si\n0.225043 0.129914 0.566516 Si\n0.361798 0.304830 0.814404 Si\n0.638201 0.804830 0.685596 Si\n0.253658 0.604610 0.183250 Si\n0.361798 0.195170 0.314404 Si\n0.746342 0.104610 0.316751 Si\n0.746342 0.395390 0.816751 Si\n0.253658 0.895390 0.683250 Si\n0.638202 0.695170 0.185596 Si\n0.793706 0.099749 0.672416 H\n0.206294 0.900251 0.327584 H\n0.793706 0.400251 0.172416 H\n0.206293 0.599749 0.827584 H\n0.840670 0.002599 0.793545 H\n0.840671 0.497400 0.293545 H\n0.159329 0.502599 0.706456 H\n0.159329 0.997400 0.206456 H\n0.628342 0.685254 0.000154 O\n0.628341 0.814745 0.500154 O\n0.371658 0.314745 -0.000154 O\n0.390302 0.810209 0.638329 O\n0.609697 0.310209 0.861671 O\n0.609697 0.189791 0.361671 O\n0.288667 0.318807 0.251955 O\n0.711333 0.818807 0.248045 O\n0.711333 0.681192 0.748045 O\n0.288666 0.181192 0.751955 O\n0.118123 0.578465 0.709812 O\n0.881877 0.078465 0.790189 O\n0.371658 0.185255 0.499846 O\n0.390302 0.689791 0.138329 O\n0.018412 0.658402 0.067904 O\n0.675475 0.411094 0.623021 O\n0.981588 0.341597 0.932096 O\n0.018412 0.841597 0.567904 O\n0.209295 0.385241 0.673531 O\n0.790705 0.885241 0.826469 O\n0.790705 0.614759 0.326469 O\n0.209295 0.114759 0.173531 O\n0.259131 0.495769 0.085035 O\n0.740869 0.995769 0.414965 O\n0.740869 0.504231 0.914965 O\n0.259131 0.004231 0.585035 O\n0.324524 0.588905 0.376979 O\n0.675476 0.088905 0.123021 O\n0.881877 0.421535 0.290189 O\n0.324524 0.911094 0.876979 O\n0.981588 0.158403 0.432096 O\n0.118123 0.921535 0.209812 O\n",
"nsites": 60,
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],
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"formula_full": "Na8 Si12 H8 O32",
"formula_reduced": "Na2Si3(HO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 14
},
{
"id": "jvasp-47882",
"created_at": "2022-09-04T14:36:46.569617Z",
"updated_at": "2022-09-04T14:36:46.569638Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n4.977475 -0.013432 -0.015946\n0.042676 5.279867 0.011648\n0.028592 0.044279 6.350767\nLi Co Si O\n3 2 2 8\ndirect\n0.497515 0.174208 0.996133 Li\n0.996569 0.823863 0.499610 Li\n0.001835 0.340355 0.246060 Li\n0.990733 0.828436 0.982866 Co\n0.499762 0.167394 0.497545 Co\n0.991175 0.324590 0.747268 Si\n0.495367 0.678052 0.245695 Si\n0.104904 0.182515 0.965900 O\n0.664939 0.279295 0.744657 O\n0.067841 0.625570 0.748365 O\n0.111002 0.190122 0.529507 O\n0.605298 0.828244 0.454181 O\n0.598644 0.378152 0.254007 O\n0.161429 0.686662 0.237484 O\n0.614922 0.826442 0.037871 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 3.212108389707184,
"density_atomic": 0.08987192477855993,
"volume": 166.90418099934183,
"volume_molar": 6.700803142737026,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-42725",
"created_at": "2022-09-04T14:37:51.375402Z",
"updated_at": "2022-09-04T14:37:51.375427Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.952505 -0.106895 -0.016322\n-0.134408 5.253843 0.051472\n-0.112964 -0.081643 6.545040\nLi Fe Si O\n3 2 2 8\ndirect\n0.493194 0.158877 0.506456 Li\n0.504645 0.650495 0.278352 Li\n0.996260 0.846854 0.508871 Li\n0.487365 0.171431 0.991486 Fe\n0.025973 0.819201 0.000504 Fe\n-0.006303 0.325372 0.263819 Si\n0.492634 0.670349 0.736800 Si\n0.113694 0.182957 0.456509 O\n0.099526 0.185749 0.049272 O\n0.656388 0.310042 0.242718 O\n0.554608 0.367344 0.757171 O\n0.100130 0.631404 0.245325 O\n0.166996 0.719843 0.752326 O\n0.622317 0.819497 0.953801 O\n0.608959 0.801482 0.531300 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.08812259978034652,
"volume": 170.2174020896892,
"volume_molar": 6.8338210345708434,
"formula_full": "Li3 Fe2 Si2 O8",
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"spacegroup": 1
},
{
"id": "jvasp-22883",
"created_at": "2022-09-04T14:37:48.104213Z",
"updated_at": "2022-09-04T14:37:48.104231Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n6.679215 -0.078821 0.000000\n-1.073002 6.592935 -0.000000\n0.000000 0.000000 20.144776\nK Hg Ge Se\n4 6 4 16\ndirect\n0.104125 0.527434 0.620671 K\n0.527435 0.104125 0.379330 K\n0.604125 0.027435 0.879330 K\n0.027435 0.604124 0.120671 K\n0.584556 0.673537 0.259278 Hg\n0.673538 0.584555 0.740723 Hg\n0.084556 0.173538 0.240722 Hg\n0.173538 0.084555 0.759278 Hg\n0.466688 0.466688 0.000000 Hg\n0.966689 0.966688 0.500000 Hg\n0.097763 0.530518 0.869051 Ge\n0.530519 0.097763 0.130949 Ge\n0.030518 0.597763 0.369051 Ge\n0.597764 0.030518 0.630949 Ge\n0.173439 0.758338 0.272369 Se\n0.730220 0.208872 0.531120 Se\n0.208873 0.730219 0.468880 Se\n0.136468 0.180888 0.883032 Se\n0.180888 0.136468 0.116968 Se\n0.636468 0.680887 0.616968 Se\n0.680888 0.636467 0.383032 Se\n0.248300 0.074324 0.632352 Se\n0.074324 0.248299 0.367648 Se\n0.748300 0.574323 0.867648 Se\n0.708873 0.230219 0.031120 Se\n0.258339 0.673438 0.772369 Se\n0.673439 0.258339 0.227631 Se\n0.758340 0.173439 0.727632 Se\n0.230219 0.708872 0.968880 Se\n0.574324 0.748299 0.132352 Se\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.03388359680562419,
"volume": 885.3841630833134,
"volume_molar": 17.77302685587503,
"formula_full": "K4 Hg6 Ge4 Se16",
"formula_reduced": "K2Hg3(GeSe4)2",
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"spacegroup": 41
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{
"id": "jvasp-22977",
"created_at": "2022-09-04T14:37:33.415841Z",
"updated_at": "2022-09-04T14:37:33.415860Z",
"structure_string": "K4 Hg6 Ge4 S16\n1.0\n6.416210 -0.086616 -0.000000\n-0.990436 6.339896 0.000000\n-0.000000 -0.000000 19.368478\nK Hg Ge S\n4 6 4 16\ndirect\n0.049300 0.635212 0.618465 K\n0.635211 0.049300 0.381535 K\n0.549300 0.135211 0.881535 K\n0.135211 0.549301 0.118465 K\n0.486555 0.486556 0.500000 Hg\n0.117254 0.199701 0.743780 Hg\n0.199701 0.117254 0.256220 Hg\n0.617253 0.699701 0.756220 Hg\n0.699700 0.617254 0.243780 Hg\n0.986555 0.986556 0.000000 Hg\n0.554031 0.124109 0.632729 Ge\n0.124109 0.554032 0.367271 Ge\n0.054031 0.624109 0.867271 Ge\n0.624109 0.054031 0.132729 Ge\n0.276028 0.696170 0.272943 S\n0.780846 0.593889 0.367952 S\n0.776028 0.196169 0.227057 S\n0.722643 0.253994 0.534442 S\n0.253994 0.722644 0.465558 S\n0.222643 0.753995 0.965558 S\n0.753994 0.222643 0.034442 S\n0.212011 0.164957 0.621617 S\n0.164957 0.212011 0.378383 S\n0.712010 0.664957 0.878383 S\n0.664957 0.712011 0.121617 S\n0.093889 0.280846 0.867952 S\n0.280846 0.093889 0.132049 S\n0.593889 0.780846 0.632049 S\n0.196169 0.776029 0.772944 S\n0.696169 0.276028 0.727057 S\n",
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"formula_full": "K4 Hg6 Ge4 S16",
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{
"id": "jvasp-112993",
"created_at": "2022-09-04T14:38:45.721010Z",
"updated_at": "2022-09-04T14:38:45.721041Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n6.924392 -0.028976 2.990662\n5.870316 3.672523 2.990662\n-0.151325 -0.043093 14.447705\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.843146 0.843143 0.380182 Zr\n0.156856 0.156855 0.619817 Zr\n0.834305 0.834302 0.799844 Tl\n0.165697 0.165697 0.200155 Tl\n0.457177 0.457175 0.197613 Cu\n0.542825 0.542823 0.802386 Cu\n0.853070 0.853067 0.189526 Se\n0.146932 0.146932 0.810473 Se\n0.801261 0.801259 0.580787 Se\n0.198741 0.198740 0.419213 Se\n0.482091 0.482089 0.355064 Se\n0.517911 0.517910 0.644935 Se\n0.609941 0.609939 0.042507 Se\n0.390061 0.390060 0.957492 Se\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.04035800124917709,
"volume": 371.67351047410585,
"volume_molar": 14.921801312256,
"formula_full": "Zr3 Tl2 Cu2 Se8",
"formula_reduced": "Zr3Tl2(CuSe4)2",
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},
{
"id": "jvasp-116657",
"created_at": "2022-09-04T14:38:49.949206Z",
"updated_at": "2022-09-04T14:38:49.949234Z",
"structure_string": "Sm4 Ta6 S4 O16\n1.0\n3.791112 -0.000000 0.000000\n0.000000 9.894455 0.000000\n-0.000000 -0.000000 11.574226\nSm Ta S O\n4 6 4 16\ndirect\n0.500009 0.216542 0.344042 Sm\n0.500009 0.783459 0.655958 Sm\n0.499991 0.716542 0.155958 Sm\n0.499991 0.283458 0.844042 Sm\n-0.000003 0.864776 0.415622 Ta\n-0.000003 0.135225 0.584379 Ta\n0.000003 0.364775 0.084378 Ta\n0.000003 0.635225 0.915622 Ta\n0.000068 0.500000 0.500000 Ta\n0.999931 0.000000 -0.000000 Ta\n0.499953 0.983706 0.851301 S\n0.499953 0.016294 0.148699 S\n0.500046 0.516294 0.351301 S\n0.500046 0.483706 0.648700 S\n0.000011 0.282108 0.228440 O\n0.499996 0.859198 0.452651 O\n0.499996 0.140802 0.547350 O\n-0.000011 0.217892 0.728440 O\n-0.000011 0.782108 0.271560 O\n0.000011 0.717893 0.771561 O\n0.000004 0.441331 0.892462 O\n0.000010 0.302494 0.474100 O\n-0.000004 0.941332 0.607539 O\n-0.000004 0.058669 0.392462 O\n0.999990 0.197506 0.974100 O\n0.999990 0.802494 0.025900 O\n0.000010 0.697507 0.525900 O\n0.500003 0.640803 0.952651 O\n0.000004 0.558669 0.107539 O\n0.500003 0.359198 0.047350 O\n",
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],
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"density": 7.922421395765406,
"density_atomic": 0.06909884751942845,
"volume": 434.16064199283403,
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"formula_full": "Sm4 Ta6 S4 O16",
"formula_reduced": "Sm2Ta3(SO4)2",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-42971",
"created_at": "2022-09-04T14:37:27.224569Z",
"updated_at": "2022-09-04T14:37:27.224581Z",
"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.940719 -0.005086 0.003592\n0.041129 5.300170 0.035650\n0.018748 0.043212 6.320175\nLi Si Ni O\n3 2 2 8\ndirect\n0.496278 0.173140 0.998582 Li\n0.997753 0.826464 0.498789 Li\n0.003017 0.340329 0.246057 Li\n0.991331 0.324172 0.748441 Si\n0.493797 0.677405 0.245551 Si\n0.991423 0.826865 0.978527 Ni\n0.505279 0.165570 0.497344 Ni\n0.103571 0.184189 0.968810 O\n0.661280 0.283446 0.745716 O\n0.069709 0.623804 0.747220 O\n0.110411 0.189182 0.530065 O\n0.603891 0.827765 0.454460 O\n0.598723 0.378842 0.254827 O\n0.158346 0.686576 0.236912 O\n0.615335 0.825929 0.036521 O\n",
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"elements": [
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],
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"density": 3.234596962781703,
"density_atomic": 0.09063577104904597,
"volume": 165.49757150389345,
"volume_molar": 6.644331140230742,
"formula_full": "Li3 Si2 Ni2 O8",
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"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-48218",
"created_at": "2022-09-04T14:38:09.992783Z",
"updated_at": "2022-09-04T14:38:09.992803Z",
"structure_string": "Li3 Ti2 V2 O8\n1.0\n5.909084 0.000214 0.001220\n-2.954375 -5.098756 0.023043\n-2.953572 1.686607 -4.769126\nLi Ti V O\n3 2 2 8\ndirect\n0.500000 0.500001 0.500001 Li\n0.000000 0.500000 0.500001 Li\n0.500000 0.500001 0.000000 Li\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.478637 0.752960 0.237077 O\n0.984891 0.243657 0.226127 O\n0.011391 0.752955 0.237074 O\n0.511191 0.763635 0.758751 O\n0.488809 0.236366 0.241250 O\n0.988609 0.247046 0.762927 O\n0.015109 0.756344 0.773874 O\n0.521363 0.247042 0.762925 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.010751900640447,
"density_atomic": 0.10457935210152364,
"volume": 143.43175491695806,
"volume_molar": 5.758441450424956,
"formula_full": "Li3 Ti2 V2 O8",
"formula_reduced": "Li3Ti2V2O8",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.945983537777777,
"spacegroup": 12
},
{
"id": "jvasp-45864",
"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.695240459676278,
"density_atomic": 0.11223514055487248,
"volume": 133.64798160221847,
"volume_molar": 5.365646383323,
"formula_full": "Li3 Fe2 Ni2 O8",
"formula_reduced": "Li3Fe2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.4063735866666667,
"spacegroup": 12
}
]
}