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{
"id": "jvasp-34502",
"created_at": "2022-09-04T14:37:20.047906Z",
"updated_at": "2022-09-04T14:37:20.047921Z",
"structure_string": "Si8 O16\n1.0\n4.514151 0.000000 0.000000\n0.000000 8.136700 0.000000\n0.000000 0.000000 9.564184\nSi O\n8 16\ndirect\n0.202063 0.168596 0.098619 Si\n0.702063 0.331404 0.598619 Si\n0.202063 0.831404 0.901380 Si\n0.297937 0.668596 0.598619 Si\n0.297937 0.331404 0.401381 Si\n0.797937 0.168596 0.901380 Si\n0.797937 0.831404 0.098619 Si\n0.702063 0.668596 0.401381 Si\n0.000000 0.000000 0.866063 O\n0.250000 0.750000 0.750000 O\n0.500000 0.788377 0.500000 O\n0.250000 0.250000 0.250000 O\n0.500000 0.500000 0.633936 O\n0.000000 0.711623 0.000000 O\n0.000000 0.650878 0.500000 O\n0.000000 0.349122 0.500000 O\n0.500000 0.849122 0.000000 O\n0.500000 0.500000 0.366063 O\n0.750000 0.750000 0.250000 O\n0.000000 0.288377 0.000000 O\n0.500000 0.150878 0.000000 O\n0.500000 0.211623 0.500000 O\n0.000000 0.000000 0.133937 O\n0.750000 0.250000 0.750000 O\n",
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{
"id": "jvasp-28734",
"created_at": "2022-09-04T14:37:41.214814Z",
"updated_at": "2022-09-04T14:37:41.214834Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.350211 0.000025 0.000089\n-1.675085 2.901314 -0.000326\n0.000946 -0.003393 36.148160\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666635 0.333225 0.414596 Te\n0.666738 0.333527 0.520302 Te\n0.333298 0.666605 0.099801 Mo\n0.666682 0.333375 0.274883 Mo\n0.333362 0.666712 0.467463 W\n0.666652 0.333282 0.660798 W\n0.333384 0.666819 0.320955 Se\n0.333382 0.666787 0.707062 Se\n0.333330 0.666616 0.228791 Se\n0.333292 0.666512 0.614458 Se\n0.666588 0.333148 0.057852 S\n0.666661 0.333379 0.141785 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.034152797996762685,
"volume": 351.36213440367226,
"volume_molar": 17.632935259274607,
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{
"id": "jvasp-119368",
"created_at": "2022-09-04T14:38:31.577303Z",
"updated_at": "2022-09-04T14:38:31.577326Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.100326 0.051778 0.818702\n-2.535408 7.941347 0.721813\n-0.370757 -0.123159 8.571202\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.632604 0.318622 0.171503 Li\n0.367396 0.681378 0.828496 Li\n0.760806 0.413099 0.780684 Mn\n0.239193 0.586901 0.219315 Mn\n0.296576 0.110585 0.609656 Mn\n0.703425 0.889416 0.390344 Mn\n0.142893 0.739801 0.562335 P\n0.857108 0.260201 0.437664 P\n0.850327 0.738806 0.061388 P\n0.149673 0.261194 0.938612 P\n0.864222 0.924284 0.864243 H\n0.135777 0.075715 0.135755 H\n0.695874 0.261776 0.604417 O\n0.338589 0.876045 0.641397 O\n0.661411 0.123955 0.358602 O\n0.244131 0.195130 0.098561 O\n0.755869 0.804870 0.901438 O\n0.304125 0.738225 0.395583 O\n0.883060 0.307227 0.979410 O\n0.891432 0.879968 0.168025 O\n0.127048 0.222731 0.453593 O\n0.872953 0.777271 0.546406 O\n0.615170 0.582277 0.131245 O\n0.384830 0.417723 0.868754 O\n0.898334 0.425320 0.330459 O\n0.108568 0.120032 0.831974 O\n0.116940 0.692773 0.020590 O\n0.101665 0.574681 0.669541 O\n",
"nsites": 28,
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"elements": [
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"P",
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"formula_full": "Li2 Mn4 P4 H2 O16",
"formula_reduced": "LiMn2P2HO8",
"formula_anonymous": "ABC2D2E8",
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},
{
"id": "jvasp-87849",
"created_at": "2022-09-04T14:35:47.481664Z",
"updated_at": "2022-09-04T14:35:47.481692Z",
"structure_string": "Cr10 S12\n1.0\n6.006171 -0.000000 -0.000000\n-3.003085 5.201497 0.000000\n-0.000000 0.000000 11.248917\nCr S\n10 12\ndirect\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.989827 Cr\n0.333333 0.666667 0.510174 Cr\n0.666667 0.333333 0.010173 Cr\n0.666667 0.333333 0.489827 Cr\n0.000000 0.000000 0.750000 Cr\n0.009674 0.337489 0.377490 S\n0.672186 0.662512 0.877490 S\n0.009674 0.672187 0.122510 S\n0.662511 0.990326 0.122510 S\n0.327813 0.337489 0.122510 S\n0.672187 0.009675 0.622510 S\n0.990325 0.662512 0.622510 S\n0.337489 0.327813 0.622510 S\n0.990325 0.327813 0.877490 S\n0.337489 0.009675 0.877490 S\n0.662511 0.672187 0.377490 S\n0.327813 0.990326 0.377490 S\n",
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"elements": [
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"density_atomic": 0.0626016706553058,
"volume": 351.4283208372394,
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"formula_full": "Cr10 S12",
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{
"id": "jvasp-49291",
"created_at": "2022-09-04T14:38:32.568388Z",
"updated_at": "2022-09-04T14:38:32.568412Z",
"structure_string": "Si16 Os8\n1.0\n6.582039 -0.019600 -0.000000\n-1.466181 6.416693 0.000000\n-0.000000 0.000000 8.326468\nSi Os\n16 8\ndirect\n0.924000 0.177888 0.725570 Si\n0.850688 0.595411 0.057271 Si\n0.649312 0.904588 0.557272 Si\n0.095411 0.350687 0.442729 Si\n0.404589 0.149312 0.942729 Si\n0.350688 0.095411 0.442729 Si\n0.904589 0.649312 0.557272 Si\n0.595411 0.850687 0.057271 Si\n0.149312 0.404589 0.942729 Si\n0.322112 0.576000 0.225570 Si\n0.424000 0.677888 0.774430 Si\n0.076000 0.822111 0.274430 Si\n0.822112 0.076000 0.274430 Si\n0.677889 0.424000 0.774430 Si\n0.576000 0.322111 0.225570 Si\n0.177888 0.924000 0.725570 Si\n0.283474 0.716526 0.500000 Os\n0.809835 0.809835 0.816990 Os\n0.690165 0.690165 0.316990 Os\n0.309835 0.309835 0.683010 Os\n0.190165 0.190165 0.183010 Os\n0.716526 0.283474 0.500000 Os\n0.783474 0.216526 0.000000 Os\n0.216526 0.783473 0.000000 Os\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.31417986412515,
"density_atomic": 0.06829270444328953,
"volume": 351.42846070665826,
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"formula_full": "Si16 Os8",
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},
{
"id": "jvasp-113077",
"created_at": "2022-09-04T14:38:42.151358Z",
"updated_at": "2022-09-04T14:38:42.151375Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.289656876110772,
"density_atomic": 0.06544257246998021,
"volume": 351.4531769140119,
"volume_molar": 9.202176095327662,
"formula_full": "Na4 Al3 Si3 Cl1 O12",
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"spacegroup": 5
},
{
"id": "jvasp-109851",
"created_at": "2022-09-04T14:38:18.743654Z",
"updated_at": "2022-09-04T14:38:18.743674Z",
"structure_string": "K2 In1 Hg1 Br6\n1.0\n6.860172 -0.000000 3.960722\n2.286724 6.467833 3.960722\n0.000000 -0.000000 7.921445\nK In Hg Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756029 0.243971 0.243971 Br\n0.243971 0.243971 0.756029 Br\n0.243970 0.756029 0.756029 Br\n0.243970 0.756029 0.243971 Br\n0.756029 0.243971 0.756029 Br\n0.756029 0.756029 0.243971 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.0284512784707789,
"volume": 351.47805432612023,
"volume_molar": 21.166503172028232,
"formula_full": "K2 In1 Hg1 Br6",
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"spacegroup": 225
},
{
"id": "jvasp-28598",
"created_at": "2022-09-04T14:37:54.201205Z",
"updated_at": "2022-09-04T14:37:54.201221Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.350297 -0.000004 0.000004\n-1.675152 2.901435 -0.000016\n0.000042 -0.000222 36.160891\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333334 0.666672 0.332894 Te\n0.333329 0.666659 0.227183 Te\n0.333283 0.666616 0.094571 Mo\n0.666713 0.333388 0.655117 Mo\n0.333348 0.666675 0.473184 W\n0.666666 0.333331 0.280066 W\n0.333394 0.666742 0.701134 Se\n0.666671 0.333328 0.426866 Se\n0.666691 0.333359 0.519485 Se\n0.333365 0.666699 0.609053 Se\n0.666604 0.333263 0.052659 S\n0.666620 0.333287 0.136536 S\n",
"nsites": 12,
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"volume": 351.5078089844133,
"volume_molar": 17.640245866194412,
"formula_full": "Te2 Mo2 W2 Se4 S2",
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{
"id": "jvasp-28838",
"created_at": "2022-09-04T14:36:43.277813Z",
"updated_at": "2022-09-04T14:36:43.277842Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.345207 0.000005 -0.000013\n-1.672599 2.897036 0.000054\n-0.000136 0.000585 36.271147\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666669 0.333340 0.415297 Te\n0.666670 0.333336 0.520151 Te\n0.333337 0.666673 0.467740 Mo\n0.333337 0.666672 0.099626 W\n0.666678 0.333359 0.275182 W\n0.666647 0.333298 0.660397 W\n0.333344 0.666682 0.321392 Se\n0.333312 0.666619 0.706554 Se\n0.333352 0.666711 0.228968 Se\n0.333318 0.666643 0.614163 Se\n0.666686 0.333376 0.057581 S\n0.666651 0.333297 0.141697 S\n",
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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{
"id": "jvasp-116997",
"created_at": "2022-09-04T14:38:45.824200Z",
"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
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"formula_full": "Zr3 Ti2 Pb5 O15",
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{
"id": "jvasp-52552",
"created_at": "2022-09-04T14:35:59.687027Z",
"updated_at": "2022-09-04T14:35:59.687055Z",
"structure_string": "Sr6 Hf4 O14\n1.0\n5.737327 0.000000 0.000000\n0.000000 5.737124 0.000000\n-2.868664 0.000000 10.682687\nSr Hf O\n6 4 14\ndirect\n0.061467 0.250000 0.622935 Sr\n0.438534 0.250000 0.377066 Sr\n0.561467 0.749999 0.622935 Sr\n0.250000 0.250000 -0.000000 Sr\n0.750000 0.749999 -0.000000 Sr\n0.938534 0.749999 0.377066 Sr\n0.151807 0.749999 0.803614 Hf\n0.651807 0.250000 0.803614 Hf\n0.348194 0.749999 0.196387 Hf\n0.848194 0.250000 0.196387 Hf\n0.647223 0.949486 0.193373 O\n0.953851 0.449486 0.806627 O\n0.852779 0.949486 0.806627 O\n0.546151 0.449486 0.193373 O\n0.446154 0.749999 0.392307 O\n0.553847 0.250000 0.607693 O\n0.046151 0.550513 0.193373 O\n0.453850 0.550513 0.806627 O\n0.147223 0.050514 0.193373 O\n0.352778 0.050514 0.806627 O\n0.750000 0.250000 -0.000000 O\n0.053847 0.749999 0.607693 O\n0.250000 0.749999 -0.000000 O\n0.946155 0.250000 0.392307 O\n",
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"elements": [
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"volume": 351.6287232837334,
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"formula_full": "Sr6 Hf4 O14",
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},
{
"id": "jvasp-10008",
"created_at": "2022-09-04T14:38:11.974248Z",
"updated_at": "2022-09-04T14:38:11.974276Z",
"structure_string": "K2 Na1 Ag3 C6 N6\n1.0\n6.806039 -0.006092 -0.002661\n-3.396967 5.897696 -0.002661\n0.000073 0.000126 8.764739\nK Na Ag C N\n2 1 3 6 6\ndirect\n0.666724 0.333277 0.500000 K\n0.333276 0.666725 0.500000 K\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500001 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.635927 0.000132 0.792004 C\n0.364073 0.999870 0.207996 C\n0.000131 0.635928 0.792004 C\n0.999869 0.364074 0.207996 C\n0.635626 0.635627 0.208183 C\n0.364374 0.364375 0.791818 C\n0.999809 0.294662 0.330231 N\n0.294661 0.999810 0.330231 N\n0.295048 0.295049 0.669506 N\n0.000191 0.705340 0.669770 N\n0.705339 0.000192 0.669770 N\n0.704952 0.704953 0.330494 N\n",
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"elements": [
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],
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"density": 2.7431854092553167,
"density_atomic": 0.05118947263204585,
"volume": 351.6348005650592,
"volume_molar": 11.764412583985079,
"formula_full": "K2 Na1 Ag3 C6 N6",
"formula_reduced": "K2NaAg3(CN)6",
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}
]
}