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{
"id": "jvasp-110996",
"created_at": "2022-09-04T14:38:36.166039Z",
"updated_at": "2022-09-04T14:38:36.166078Z",
"structure_string": "Sr1 Nd1 V1 O4\n1.0\n3.704468 0.006470 -5.724499\n-0.317714 3.690824 -5.724499\n-0.005927 -0.006470 6.818573\nSr Nd V O\n1 1 1 4\ndirect\n0.643896 0.643895 0.000000 Sr\n0.359069 0.359068 0.000000 Nd\n0.002097 0.002097 0.000000 V\n0.993290 0.493289 0.500000 O\n0.493290 0.993288 0.499999 O\n0.835549 0.835547 0.000000 O\n0.172813 0.172813 0.000000 O\n",
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{
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"structure_string": "Li3 Al3 Si3 O12\n1.0\n5.281927 0.000000 -0.000000\n-2.640964 4.574283 0.000000\n0.000000 0.000000 11.454413\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.500000 0.500000 0.166667 Al\n0.000000 0.500000 0.833333 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.666667 Si\n0.000000 0.500000 0.333333 Si\n0.500000 -0.000000 0.000000 Si\n0.204870 0.398237 0.744446 O\n0.806632 0.204869 0.411114 O\n0.398238 0.193368 0.077780 O\n0.806632 0.601762 0.255553 O\n0.193369 0.795130 0.411114 O\n0.795131 0.193368 0.922220 O\n0.601763 0.795130 0.588886 O\n0.193368 0.398237 0.255553 O\n0.204870 0.806631 0.922220 O\n0.398238 0.204869 0.588886 O\n0.795131 0.601762 0.744446 O\n0.601763 0.806631 0.077780 O\n",
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"formula_full": "Li3 Al3 Si3 O12",
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{
"id": "jvasp-106120",
"created_at": "2022-09-04T14:35:56.397281Z",
"updated_at": "2022-09-04T14:35:56.397310Z",
"structure_string": "Ca1 Nd1 Co1 O4\n1.0\n3.587189 0.016950 -5.536221\n-0.299399 3.574713 -5.536221\n-0.015516 -0.016950 6.596773\nCa Nd Co O\n1 1 1 4\ndirect\n0.639787 0.639786 -0.000000 Ca\n0.360073 0.360073 -0.000000 Nd\n0.011599 0.011599 -0.000000 Co\n0.831496 0.831495 -0.000000 O\n0.167655 0.167655 -0.000000 O\n0.994695 0.494695 0.499999 O\n0.494694 0.994694 0.499999 O\n",
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],
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"density_atomic": 0.08337829663110548,
"volume": 83.95470143711894,
"volume_molar": 7.222671850258637,
"formula_full": "Ca1 Nd1 Co1 O4",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-86612",
"created_at": "2022-09-04T14:35:49.811470Z",
"updated_at": "2022-09-04T14:35:49.811490Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140350 0.000000 -1.971849\n0.000000 6.613007 0.000000\n-0.016881 0.000000 8.535073\nK Eu Si S\n2 2 2 8\ndirect\n0.772428 0.693716 0.065826 K\n0.227572 0.193716 0.934173 K\n0.270637 0.210634 0.448853 Eu\n0.729363 0.710634 0.551147 Eu\n0.282915 0.677881 0.681715 Si\n0.717086 0.177881 0.318284 Si\n0.914347 0.129307 0.567649 S\n0.087257 0.677758 0.839353 S\n0.477559 0.942542 0.272043 S\n0.518731 0.443733 0.288529 S\n0.085653 0.629308 0.432350 S\n0.481270 0.943733 0.711470 S\n0.912743 0.177758 0.160646 S\n0.522441 0.442541 0.727957 S\n",
"nsites": 14,
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"density_atomic": 0.0404207728820024,
"volume": 346.35656376163917,
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"formula_full": "K2 Eu2 Si2 S8",
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},
{
"id": "jvasp-42824",
"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
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{
"id": "jvasp-96851",
"created_at": "2022-09-04T14:36:02.193611Z",
"updated_at": "2022-09-04T14:36:02.193640Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.512040 0.000000 0.000000\n0.000000 6.749466 0.000000\n0.000000 0.000000 17.177215\nRb P Pb S\n4 4 4 16\ndirect\n0.006652 0.004970 0.042111 Rb\n0.506652 0.495030 0.957889 Rb\n0.993348 0.504970 0.457889 Rb\n0.493348 0.995031 0.542111 Rb\n0.221038 0.011281 0.347475 P\n0.278962 0.988720 0.847476 P\n0.721038 0.488719 0.652525 P\n0.778962 0.511281 0.152525 P\n0.213678 0.524132 0.728972 Pb\n0.713678 0.975869 0.271028 Pb\n0.786322 0.024132 0.771029 Pb\n0.286322 0.475868 0.228972 Pb\n0.461800 0.492624 0.584854 S\n0.389907 0.758228 0.367277 S\n0.849740 0.533074 0.270313 S\n0.594716 0.749267 0.126118 S\n0.094716 0.750734 0.873882 S\n0.650260 0.466927 0.770313 S\n0.110093 0.241773 0.867277 S\n0.150260 0.033073 0.229687 S\n0.961800 0.007376 0.415146 S\n0.889907 0.741773 0.632723 S\n0.905284 0.250734 0.626119 S\n0.405284 0.249266 0.373882 S\n0.538199 0.992625 0.915146 S\n0.349740 0.966927 0.729687 S\n0.038200 0.507376 0.084854 S\n0.610093 0.258228 0.132723 S\n",
"nsites": 28,
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],
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},
{
"id": "jvasp-86934",
"created_at": "2022-09-04T14:35:59.776561Z",
"updated_at": "2022-09-04T14:35:59.776590Z",
"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
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"density_atomic": 0.07459286886978381,
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"formula_full": "Na2 La2 Ti2 O8",
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"spacegroup": 129
},
{
"id": "jvasp-42742",
"created_at": "2022-09-04T14:35:56.447810Z",
"updated_at": "2022-09-04T14:35:56.447824Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n5.025379 0.000000 0.000000\n0.000000 6.863496 0.000000\n0.000000 0.000000 9.475464\nLi Mn Si O\n4 4 4 16\ndirect\n0.752960 0.471025 0.190719 Li\n0.252960 0.971026 0.309280 Li\n0.752960 0.028975 0.690719 Li\n0.252960 0.528975 0.809280 Li\n0.812820 0.976911 0.115801 Mn\n0.312819 0.476911 0.384199 Mn\n0.812820 0.523090 0.615801 Mn\n0.312819 0.023089 0.884199 Mn\n0.738760 0.731360 0.910246 Si\n0.238760 0.231359 0.589754 Si\n0.738760 0.768641 0.410246 Si\n0.238760 0.268641 0.089754 Si\n0.872659 0.567249 0.809830 O\n0.867687 0.958996 0.902035 O\n0.367686 0.458996 0.597964 O\n0.372659 0.067249 0.690169 O\n0.921163 0.258725 0.627575 O\n0.788106 0.798046 0.580857 O\n0.288106 0.201955 0.419143 O\n0.921163 0.241275 0.127575 O\n0.872659 0.932752 0.309830 O\n0.867687 0.541005 0.402035 O\n0.367686 0.041005 0.097965 O\n0.372659 0.432752 0.190169 O\n0.421163 0.758726 0.872425 O\n0.788106 0.701955 0.080857 O\n0.421163 0.741275 0.372425 O\n0.288106 0.298046 0.919143 O\n",
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"formula_full": "Li4 Mn4 Si4 O16",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-107739",
"created_at": "2022-09-04T14:35:54.433091Z",
"updated_at": "2022-09-04T14:35:54.433117Z",
"structure_string": "Sr1 Y1 Co1 O4\n1.0\n3.568228 -0.019502 -5.512455\n-0.327701 3.553202 -5.512455\n0.017884 0.019502 6.566512\nSr Y Co O\n1 1 1 4\ndirect\n0.643352 0.643352 0.000001 Sr\n0.363264 0.363264 0.000001 Y\n0.007210 0.007210 0.000000 Co\n0.840752 0.840752 0.000002 O\n0.174090 0.174089 0.000000 O\n0.985668 0.485668 0.500001 O\n0.485668 0.985667 0.500000 O\n",
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"volume": 83.98348422828535,
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"formula_full": "Sr1 Y1 Co1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
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"formula_full": "K2 La2 Si2 S8",
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},
{
"id": "jvasp-61501",
"created_at": "2022-09-04T14:35:58.656416Z",
"updated_at": "2022-09-04T14:35:58.656434Z",
"structure_string": "Na4 Ca4 As4 O16\n1.0\n5.279285 0.000000 0.000000\n-0.000000 6.673113 0.000000\n0.000000 0.000000 11.531267\nNa Ca As O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.492981 0.750000 0.720299 Ca\n0.992980 0.250000 0.779702 Ca\n0.507018 0.250000 0.279702 Ca\n0.007019 0.750000 0.220299 Ca\n0.931512 0.750000 0.902997 As\n0.431513 0.250000 0.597003 As\n0.068487 0.250000 0.097003 As\n0.568486 0.750000 0.402997 As\n0.792050 0.951622 0.832061 O\n0.292050 0.048377 0.667940 O\n0.792050 0.548377 0.832061 O\n0.292050 0.451623 0.667940 O\n0.207949 0.048377 0.167940 O\n0.707949 0.951622 0.332060 O\n0.255077 0.750000 0.897626 O\n0.188965 0.250000 0.958417 O\n0.744922 0.250000 0.102374 O\n0.244922 0.750000 0.397626 O\n0.811035 0.750000 0.041583 O\n0.311035 0.250000 0.458417 O\n0.707949 0.548377 0.332060 O\n0.688964 0.750000 0.541583 O\n0.755077 0.250000 0.602375 O\n0.207949 0.451623 0.167940 O\n",
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"formula_full": "Na4 Ca4 As4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-62267",
"created_at": "2022-09-04T14:35:54.677720Z",
"updated_at": "2022-09-04T14:35:54.677739Z",
"structure_string": "Tl4 Zn4 As4 O16\n1.0\n0.000000 9.023057 0.027936\n5.683180 0.000000 0.000000\n0.000000 -0.155789 -8.974342\nTl Zn As O\n4 4 4 16\ndirect\n0.997813 0.988821 0.183690 Tl\n0.002187 0.488821 0.816310 Tl\n0.502305 0.003831 0.326000 Tl\n0.497695 0.503831 0.673999 Tl\n0.178385 0.004755 0.598404 Zn\n0.821616 0.504755 0.401596 Zn\n0.671578 0.963409 0.925167 Zn\n0.328423 0.463409 0.074832 Zn\n0.690250 0.466485 0.065635 As\n0.309750 0.966485 0.934365 As\n0.186634 0.502415 0.399805 As\n0.813366 0.002415 0.600194 As\n0.779896 0.298866 0.571912 O\n0.220104 0.798866 0.428088 O\n0.788647 0.244168 0.981798 O\n0.211353 0.744168 0.018201 O\n0.676070 0.894449 0.712347 O\n0.323930 0.394449 0.287652 O\n0.198048 0.349752 0.566025 O\n0.982770 0.964140 0.688982 O\n0.787434 0.722966 0.038822 O\n0.212566 0.222966 0.961177 O\n0.520380 0.495038 0.974626 O\n0.479621 0.995038 0.025374 O\n0.668259 0.409205 0.252213 O\n0.017230 0.464140 0.311017 O\n0.801952 0.849752 0.433974 O\n0.331741 0.909205 0.747786 O\n",
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"formula_full": "Tl4 Zn4 As4 O16",
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}
]
}