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{
"id": "jvasp-36089",
"created_at": "2022-09-04T14:37:30.262172Z",
"updated_at": "2022-09-04T14:37:30.262193Z",
"structure_string": "Er2 Pu6\n1.0\n3.397237 -5.884188 0.000000\n3.397237 5.884188 0.000000\n-0.000000 -0.000000 5.427275\nEr Pu\n2 6\ndirect\n0.333333 0.666667 0.750001 Er\n0.666667 0.333333 0.250000 Er\n0.672409 0.836205 0.250000 Pu\n0.163796 0.836205 0.250000 Pu\n0.163796 0.327592 0.250000 Pu\n0.327592 0.163796 0.750001 Pu\n0.836205 0.163796 0.750001 Pu\n0.836205 0.672409 0.750001 Pu\n",
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{
"id": "jvasp-54433",
"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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{
"id": "jvasp-122516",
"created_at": "2022-09-04T14:38:54.825997Z",
"updated_at": "2022-09-04T14:38:54.826024Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Li-O-Ti-V",
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"density_atomic": 0.1014050700764149,
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"formula_full": "Li4 Ti2 V4 O12",
"formula_reduced": "Li2TiV2O6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-28423",
"created_at": "2022-09-04T14:36:59.605922Z",
"updated_at": "2022-09-04T14:36:59.605949Z",
"structure_string": "Te2 Mo2 S2\n1.0\n3.367567 0.000000 0.000000\n-1.683783 2.916399 -0.000071\n0.000000 -0.000563 22.089879\nTe Mo S\n2 2 2\ndirect\n0.333381 0.666761 0.537788 Te\n0.333348 0.666696 0.366455 Te\n0.333304 0.666606 0.149674 Mo\n0.666698 0.333395 0.452247 Mo\n0.666625 0.333247 0.081285 S\n0.666651 0.333299 0.218156 S\n",
"nsites": 6,
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"volume": 216.94843540387245,
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},
{
"id": "jvasp-19051",
"created_at": "2022-09-04T14:37:01.277417Z",
"updated_at": "2022-09-04T14:37:01.277448Z",
"structure_string": "Li12 W2 N8\n1.0\n6.663721 0.000000 -0.000000\n0.000000 6.663721 -0.000000\n-0.000000 -0.000000 4.885561\nLi W N\n12 2 8\ndirect\n0.212871 0.787129 0.000000 Li\n0.500000 0.000000 0.076892 Li\n0.000000 0.500000 0.923108 Li\n0.000000 0.500000 0.423108 Li\n0.712871 0.287129 0.500000 Li\n0.787129 0.787129 0.000000 Li\n0.500000 0.000000 0.576892 Li\n0.287129 0.712871 0.500000 Li\n0.787129 0.212871 0.000000 Li\n0.712871 0.712871 0.500000 Li\n0.287129 0.287129 0.500000 Li\n0.212871 0.212871 0.000000 Li\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.257123 0.798331 N\n0.000000 0.757123 0.701668 N\n0.000000 0.242877 0.701668 N\n0.742877 0.500000 0.201668 N\n0.257123 0.500000 0.201668 N\n0.757123 0.000000 0.298332 N\n0.500000 0.742877 0.798331 N\n0.242877 0.000000 0.298332 N\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Li-N-W",
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"density_atomic": 0.10140856323144007,
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"formula_full": "Li12 W2 N8",
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{
"id": "jvasp-9451",
"created_at": "2022-09-04T14:37:28.668866Z",
"updated_at": "2022-09-04T14:37:28.668895Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.374689 -0.043237 0.100425\n0.913949 7.473223 0.178126\n0.828360 1.312990 8.639946\nCa Mn O\n4 4 8\ndirect\n0.754167 0.706535 0.974925 Ca\n0.245403 0.269750 0.039790 Ca\n0.711236 0.901663 0.329087 Ca\n0.278033 0.066748 0.700610 Ca\n0.705072 0.427251 0.719318 Mn\n0.081875 0.617387 0.666410 Mn\n0.818511 0.306287 0.362004 Mn\n0.323843 0.581798 0.286491 Mn\n0.664642 0.430522 0.160863 O\n0.777009 0.261993 0.577745 O\n0.188824 0.705098 0.454010 O\n0.323074 0.543604 0.857268 O\n0.804770 0.208586 0.876264 O\n0.840447 0.843399 0.716783 O\n0.181308 0.789489 0.133927 O\n0.172851 0.114263 0.305174 O\n",
"nsites": 16,
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"density": 3.888832562167963,
"density_atomic": 0.07375231482442877,
"volume": 216.9423432754461,
"volume_molar": 8.165358300056099,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 1
},
{
"id": "jvasp-123810",
"created_at": "2022-09-04T14:38:54.511163Z",
"updated_at": "2022-09-04T14:38:54.511193Z",
"structure_string": "Bi5 I1\n1.0\n2.203798 -3.817098 0.000000\n2.203798 3.817098 -0.000000\n0.000000 -0.000000 12.894326\nBi I\n5 1\ndirect\n0.666667 0.333334 0.063177 Bi\n0.666667 0.333334 0.583691 Bi\n0.333334 0.666667 0.436822 Bi\n0.333334 0.666667 0.916307 Bi\n0.000000 0.000000 0.750001 Bi\n0.000000 0.000000 0.250002 I\n",
"nsites": 6,
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"elements": [
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"density": 8.969562339365709,
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"volume": 216.93705314804046,
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"formula_full": "Bi5 I1",
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"spacegroup": 164
},
{
"id": "jvasp-66356",
"created_at": "2022-09-04T14:36:13.477633Z",
"updated_at": "2022-09-04T14:36:13.477668Z",
"structure_string": "Ba4 Si1 Ru1\n1.0\n0.000000 4.769077 4.769077\n4.769077 0.000000 4.769077\n4.769077 4.769077 0.000000\nBa Si Ru\n4 1 1\ndirect\n0.124660 0.625114 0.625114 Ba\n0.625114 0.625114 0.625114 Ba\n0.625114 0.124660 0.625114 Ba\n0.625114 0.625114 0.124660 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n",
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"formula_full": "Ba4 Si1 Ru1",
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},
{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
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"formula_full": "Li6 Mn4 V2 O12",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.900065Z",
"structure_string": "Nd3 Mg3 Ga3\n1.0\n3.727862 -6.456847 0.000000\n3.727862 6.456847 -0.000000\n-0.000000 -0.000000 4.505506\nNd Mg Ga\n3 3 3\ndirect\n0.579528 -0.000000 0.000000 Nd\n0.420472 0.420472 0.000000 Nd\n-0.000000 0.579528 0.000000 Nd\n0.243518 -0.000000 0.500000 Mg\n0.756482 0.756482 0.500000 Mg\n-0.000000 0.243518 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "jvasp-11093",
"created_at": "2022-09-04T14:38:16.496681Z",
"updated_at": "2022-09-04T14:38:16.496705Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n6.698498 0.052866 0.037381\n3.395031 5.880366 0.000000\n3.395031 1.960122 5.544063\nZn Fe S\n1 4 8\ndirect\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.261888 0.257896 0.257895 S\n0.261888 0.257896 0.722321 S\n0.261887 0.722322 0.257895 S\n0.728076 0.257309 0.257307 S\n0.271924 0.742693 0.742692 S\n0.738112 0.742106 0.277678 S\n0.738112 0.277679 0.742104 S\n0.738112 0.742106 0.742104 S\n",
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"volume": 216.88595950761436,
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"formula_full": "Zn1 Fe4 S8",
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]
}