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{
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{
"id": "jvasp-51974",
"created_at": "2022-09-04T14:37:37.024337Z",
"updated_at": "2022-09-04T14:37:37.024363Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n5.203492 0.000000 0.000000\n0.000000 6.798789 0.000000\n0.000000 0.000000 9.124987\nCa Mg Si O\n4 4 4 16\ndirect\n0.023107 0.750000 0.355001 Ca\n0.976893 0.250000 0.644999 Ca\n0.523106 0.250000 0.144999 Ca\n0.476893 0.750000 0.855001 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.968841 0.750000 0.680708 Si\n0.531159 0.750000 0.180708 Si\n0.468841 0.250000 0.819292 Si\n0.031159 0.250000 0.319292 Si\n0.313996 0.441842 0.881821 O\n0.441883 0.250000 0.638096 O\n0.058117 0.250000 0.138096 O\n0.313996 0.058158 0.881821 O\n0.813996 0.941842 0.618180 O\n0.941882 0.750000 0.861904 O\n0.269206 0.750000 0.620405 O\n0.186004 0.441842 0.381821 O\n0.769206 0.250000 0.879596 O\n0.686003 0.558158 0.118179 O\n0.186004 0.058158 0.381821 O\n0.230794 0.750000 0.120404 O\n0.686003 0.941842 0.118179 O\n0.730794 0.250000 0.379596 O\n0.813996 0.558158 0.618180 O\n0.558117 0.750000 0.361904 O\n",
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{
"id": "jvasp-58413",
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"structure_string": "Li1 Si1 B1 O4\n1.0\n3.871875 0.000000 -2.101093\n-1.140169 3.700193 -2.101093\n0.013186 0.017860 4.642372\nLi Si B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Si\n0.250000 0.749999 0.500000 B\n0.144930 0.713901 0.743513 O\n0.598585 0.029611 0.743514 O\n0.970390 0.855069 0.256488 O\n0.286099 0.401416 0.256487 O\n",
"nsites": 7,
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"volume": 66.80039369262354,
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},
{
"id": "jvasp-21477",
"created_at": "2022-09-04T14:37:36.952330Z",
"updated_at": "2022-09-04T14:37:36.952340Z",
"structure_string": "K4 Be4 P4 O16\n1.0\n4.970129 0.000000 0.000000\n0.000000 8.302066 0.000000\n0.000000 0.000000 8.558773\nK Be P O\n4 4 4 16\ndirect\n0.253036 0.498209 0.286005 K\n0.753036 0.501792 0.713994 K\n0.753036 0.001791 0.786005 K\n0.253036 0.998209 0.213994 K\n0.740744 0.814016 0.412250 Be\n0.240744 0.185985 0.587749 Be\n0.240744 0.685985 0.912250 Be\n0.740744 0.314015 0.087750 Be\n0.739475 0.192740 0.419129 P\n0.239475 0.807261 0.580871 P\n0.239475 0.307260 0.919129 P\n0.739475 0.692740 0.080871 P\n0.241846 0.991212 0.587785 O\n0.741846 0.008789 0.412214 O\n0.043035 0.247507 0.048074 O\n0.543035 0.752494 0.951926 O\n0.543035 0.252494 0.548074 O\n0.043035 0.747507 0.451926 O\n0.025492 0.756555 0.043295 O\n0.141469 0.241799 0.760616 O\n0.525493 0.743445 0.543294 O\n0.025492 0.256555 0.456705 O\n0.641469 0.258202 0.260617 O\n0.141469 0.741799 0.739383 O\n0.241846 0.491211 0.912214 O\n0.641469 0.758202 0.239383 O\n0.525493 0.243445 0.956705 O\n0.741846 0.508789 0.087785 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.07928530126462613,
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},
{
"id": "jvasp-40102",
"created_at": "2022-09-04T14:37:57.647719Z",
"updated_at": "2022-09-04T14:37:57.647749Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n5.940082 -3.207289 0.300823\n5.940082 3.207289 0.300823\n-1.988339 0.000000 6.499869\nYb Mo Cl O\n2 2 2 8\ndirect\n0.287867 0.287867 0.153931 Yb\n0.712132 0.712132 0.846069 Yb\n0.631990 0.631990 0.259269 Mo\n0.368009 0.368009 0.740731 Mo\n0.978260 0.978260 0.347669 Cl\n0.021739 0.021739 0.652332 Cl\n0.886812 0.457346 0.120590 O\n0.457346 0.886812 0.120590 O\n0.482610 0.482610 0.245710 O\n0.288757 0.288757 0.486089 O\n0.711241 0.711241 0.513912 O\n0.517389 0.517389 0.754289 O\n0.542653 0.113187 0.879408 O\n0.113187 0.542653 0.879408 O\n",
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"formula_full": "Yb2 Mo2 Cl2 O8",
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{
"id": "jvasp-35492",
"created_at": "2022-09-04T14:37:47.542741Z",
"updated_at": "2022-09-04T14:37:47.542771Z",
"structure_string": "Ag1 W1 S4 N1\n1.0\n-0.000000 -0.000000 5.988702\n-3.540493 3.540494 2.994351\n-3.540494 -3.540493 2.994351\nAg W S N\n1 1 4 1\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 W\n0.340491 0.093082 0.637117 S\n0.070690 -0.093082 0.362882 S\n0.022392 0.637117 -0.093082 S\n0.566427 0.362882 0.093082 S\n0.250000 0.499999 0.500000 N\n",
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"N"
],
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{
"id": "jvasp-44428",
"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
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],
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"formula_full": "Li2 Ti2 V2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-40422",
"created_at": "2022-09-04T14:37:48.291363Z",
"updated_at": "2022-09-04T14:37:48.291382Z",
"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
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],
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"volume": 341.56614080788114,
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"formula_full": "K2 Y2 Si2 S8",
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{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
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{
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"created_at": "2022-09-04T14:37:56.325315Z",
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"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.042254 0.000000 0.000000\n0.000000 9.396972 0.000000\n0.000000 0.000000 12.512297\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.636659 0.090488 Rb\n0.250000 0.863341 0.590489 Rb\n0.750000 0.136659 0.409512 Rb\n0.250000 0.363341 0.909512 Rb\n0.750000 0.978589 0.825485 Ba\n0.250000 0.521410 0.325485 Ba\n0.750000 0.478590 0.674515 Ba\n0.250000 0.021410 0.174515 Ba\n0.250000 0.268795 0.578803 Ta\n0.750000 0.231205 0.078803 Ta\n0.250000 0.768795 0.921197 Ta\n0.750000 0.731205 0.421197 Ta\n0.489700 0.318879 0.162179 S\n0.510300 0.181121 0.662179 S\n0.989699 0.181121 0.662179 S\n0.010300 0.318879 0.162179 S\n0.510300 0.681120 0.837821 S\n0.489700 0.818879 0.337821 S\n0.250000 0.011825 0.912711 S\n0.250000 0.693639 0.094638 S\n0.250000 0.511825 0.587290 S\n0.750000 0.988175 0.087290 S\n0.250000 0.193639 0.405362 S\n0.750000 0.306361 0.905362 S\n0.989699 0.681120 0.837821 S\n0.750000 0.806361 0.594638 S\n0.750000 0.488175 0.412711 S\n0.010300 0.818879 0.337821 S\n",
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{
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"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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{
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"created_at": "2022-09-04T14:37:36.456305Z",
"updated_at": "2022-09-04T14:37:36.456326Z",
"structure_string": "V2 Ag2 Hg2 O8\n1.0\n5.495281 0.000000 -0.000000\n-2.747641 5.196334 -0.579799\n-0.000000 -0.249096 7.153845\nV Ag Hg O\n2 2 2 8\ndirect\n0.316807 0.625332 0.771815 V\n0.691474 0.374666 0.228185 V\n0.355414 0.729206 0.283648 Ag\n0.626207 0.270792 0.716353 Ag\n0.006142 -0.000000 0.000000 Hg\n0.965756 -0.000000 0.500000 Hg\n0.226112 0.732140 0.980035 O\n0.493971 0.267859 0.019965 O\n0.494974 0.235844 0.405924 O\n0.259130 0.764155 0.594077 O\n0.082671 0.276752 0.735239 O\n0.805918 0.723246 0.264762 O\n0.957134 0.289250 0.216870 O\n0.667884 0.710749 0.783131 O\n",
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],
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"formula_full": "V2 Ag2 Hg2 O8",
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{
"id": "jvasp-110323",
"created_at": "2022-09-04T14:37:55.941431Z",
"updated_at": "2022-09-04T14:37:55.941443Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n3.994033 -0.035106 -2.695924\n-1.147165 3.825904 -2.695924\n0.026364 0.035106 4.818673\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.499999 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.749999 0.500000 B\n0.159204 0.697122 0.122210 O\n0.963004 0.840794 0.537917 O\n0.574912 0.036995 0.877790 O\n0.302877 0.425086 0.462083 O\n",
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"elements": [
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],
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"volume": 74.20005707395106,
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"formula_full": "Li1 V1 B1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
}
]
}