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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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"S"
],
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"density": 4.569548914514871,
"density_atomic": 0.038157676687037054,
"volume": 786.2113892849146,
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"formula_full": "K4 Hg6 Ge4 S16",
"formula_reduced": "K2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-42386",
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"updated_at": "2022-09-04T14:37:29.296019Z",
"structure_string": "Li3 Fe2 Cu2 O8\n1.0\n-5.501738 0.002885 0.093767\n-0.003201 -5.503642 -0.012725\n2.627020 2.739529 4.632583\nLi Fe Cu O\n3 2 2 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000001 0.000000 Cu\n0.282198 0.270179 0.540346 O\n0.262459 0.747231 0.494462 O\n0.702602 0.182863 0.907305 O\n0.702610 0.724450 0.907315 O\n0.297390 0.275550 0.092684 O\n0.297398 0.817137 0.092694 O\n0.737541 0.252769 0.505537 O\n0.717802 0.729821 0.459653 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 4.550654030620059,
"density_atomic": 0.10605520507442648,
"volume": 141.43577384507844,
"volume_molar": 5.678307590630593,
"formula_full": "Li3 Fe2 Cu2 O8",
"formula_reduced": "Li3Fe2(CuO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 12
},
{
"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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"Se"
],
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"density": 6.438948262536339,
"density_atomic": 0.04035800124917709,
"volume": 371.67351047410585,
"volume_molar": 14.921801312256,
"formula_full": "Zr3 Tl2 Cu2 Se8",
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},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
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"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
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},
{
"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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"density": 4.444261866603827,
"density_atomic": 0.11069051901094101,
"volume": 135.51296112829095,
"volume_molar": 5.440520844793177,
"formula_full": "Li3 Mn2 Cr2 O8",
"formula_reduced": "Li3Mn2Cr2O8",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 12
},
{
"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",
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],
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"formula_full": "Li3 Ti2 V2 O8",
"formula_reduced": "Li3Ti2V2O8",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-46779",
"created_at": "2022-09-04T14:38:08.937650Z",
"updated_at": "2022-09-04T14:38:08.937682Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.194369 -0.014040 0.001589\n-0.151051 5.193202 0.009547\n-0.080167 -0.092207 6.360960\nLi Co Si O\n3 2 2 8\ndirect\n0.826514 0.173181 0.494747 Li\n0.316020 0.316001 0.736714 Li\n0.173097 0.826422 0.494739 Li\n0.813096 0.191821 0.004923 Co\n0.191728 0.813018 0.004984 Co\n0.685997 0.686085 0.740606 Si\n0.329316 0.329241 0.259473 Si\n0.820697 0.820849 0.959436 O\n0.715693 0.366698 0.757616 O\n0.813297 0.813484 0.540623 O\n0.638981 0.274724 0.245390 O\n0.366512 0.715495 0.757635 O\n0.204638 0.204478 0.467177 O\n0.274494 0.638783 0.245403 O\n0.196506 0.196343 0.033460 O\n",
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"volume": 171.5812649359468,
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"formula_full": "Li3 Co2 Si2 O8",
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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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"formula_full": "Li3 Si2 Ni2 O8",
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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_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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"spacegroup": 55
},
{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.175117882015908,
"density_atomic": 0.09056960555840429,
"volume": 165.6184755086205,
"volume_molar": 6.649185146463502,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"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",
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],
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"density_atomic": 0.09037472552784365,
"volume": 165.97560780838702,
"volume_molar": 6.663523152991078,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-111962",
"created_at": "2022-09-04T14:38:41.535871Z",
"updated_at": "2022-09-04T14:38:41.535889Z",
"structure_string": "Li3 Mn2 Co2 O8\n1.0\n2.838060 0.018268 -0.032808\n-0.031932 4.878586 -0.069299\n0.105763 0.048409 9.618496\nLi Mn Co O\n3 2 2 8\ndirect\n0.616227 0.798058 0.240594 Li\n0.117964 0.949510 0.742970 Li\n0.116416 0.293979 0.240348 Li\n0.616065 0.457113 0.991030 Mn\n0.117412 0.302165 0.503498 Mn\n0.617399 0.798959 0.495130 Co\n0.116056 0.958181 0.001813 Co\n0.116253 0.621520 0.109504 O\n0.617593 0.126107 0.606195 O\n0.617175 0.460154 0.386275 O\n0.615903 0.794159 0.894777 O\n0.616235 0.131081 0.110460 O\n0.117566 0.640861 0.598707 O\n0.117172 0.970038 0.385847 O\n0.115925 0.280967 0.893354 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.694151423561262,
"density_atomic": 0.11260671439942727,
"volume": 133.20697686634833,
"volume_molar": 5.347941099354755,
"formula_full": "Li3 Mn2 Co2 O8",
"formula_reduced": "Li3Mn2(CoO4)2",
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"spacegroup": 6
}
]
}