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{
"id": "jvasp-9248",
"created_at": "2022-09-04T14:38:10.235175Z",
"updated_at": "2022-09-04T14:38:10.235205Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.487412 -0.116992 0.204891\n1.447712 8.758904 -0.154358\n2.068566 0.173481 10.335751\nCa Sn O\n4 4 8\ndirect\n0.147447 0.145542 0.065044 Ca\n0.849352 0.882965 0.914468 Ca\n0.024630 0.206930 0.728112 Ca\n-0.027651 0.821573 0.251404 Ca\n0.648322 0.485834 0.151884 Sn\n0.123071 0.193888 0.386651 Sn\n0.873847 0.834617 0.592866 Sn\n0.348630 0.542663 0.827624 Sn\n0.849009 0.677918 0.747946 O\n0.511340 0.665801 0.272136 O\n0.485658 0.362705 0.707361 O\n0.147934 0.350577 0.231564 O\n0.243919 0.886965 0.048020 O\n0.732063 0.085044 0.292718 O\n0.752878 0.141542 0.931489 O\n0.264872 0.943458 0.686802 O\n",
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{
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"structure_string": "Hf4 As8\n1.0\n3.720458 0.000000 0.000000\n-0.000000 6.845838 0.000000\n0.000000 0.000000 9.011186\nHf As\n4 8\ndirect\n0.250000 0.272190 0.338757 Hf\n0.750000 0.727810 0.661243 Hf\n0.250000 0.772190 0.161243 Hf\n0.750000 0.227810 0.838757 Hf\n0.250000 0.421157 0.648858 As\n0.750000 0.578843 0.351142 As\n0.250000 0.921157 0.851142 As\n0.750000 0.078843 0.148858 As\n0.750000 0.120138 0.542896 As\n0.250000 0.879862 0.457104 As\n0.750000 0.620138 0.957104 As\n0.250000 0.379862 0.042896 As\n",
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"formula_full": "Hf4 As8",
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{
"id": "jvasp-9121",
"created_at": "2022-09-04T14:38:10.214889Z",
"updated_at": "2022-09-04T14:38:10.214916Z",
"structure_string": "Na8 Si8\n1.0\n6.112129 -0.000000 2.047175\n2.898544 6.006412 1.493886\n-0.063366 0.097086 10.337083\nNa Si\n8 8\ndirect\n0.727394 0.181159 0.547330 Na\n0.455883 0.318841 0.952669 Na\n0.272604 0.818841 0.452670 Na\n0.544115 0.681159 0.047330 Na\n0.970709 0.854148 0.856241 Na\n0.681100 0.645852 0.643758 Na\n0.029289 0.145852 0.143758 Na\n0.318899 0.354148 0.356242 Na\n0.948870 0.333811 0.859178 Si\n0.141860 0.166190 0.640821 Si\n0.051129 0.666190 0.140821 Si\n0.858139 0.833810 0.359179 Si\n0.239411 0.443451 0.688948 Si\n0.371810 0.056550 0.811052 Si\n0.760588 0.556550 0.311052 Si\n0.628189 0.943450 0.188948 Si\n",
"nsites": 16,
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"elements": [
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"density": 1.7856978623247235,
"density_atomic": 0.042109318412062786,
"volume": 379.9634048556954,
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"formula_full": "Na8 Si8",
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"spacegroup": 15
},
{
"id": "jvasp-37285",
"created_at": "2022-09-04T14:38:10.214362Z",
"updated_at": "2022-09-04T14:38:10.214390Z",
"structure_string": "Sm3 I1\n1.0\n-2.405518 2.405518 5.358816\n2.405518 -2.405518 5.358816\n2.405518 2.405518 -5.358816\nSm I\n3 1\ndirect\n0.750002 0.250001 0.500000 Sm\n0.250001 0.750002 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
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"elements": [
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"volume": 124.03551628427287,
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"formula_full": "Sm3 I1",
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},
{
"id": "jvasp-17781",
"created_at": "2022-09-04T14:38:10.210169Z",
"updated_at": "2022-09-04T14:38:10.210198Z",
"structure_string": "U1 Ga2\n1.0\n2.106749 -3.648998 0.000000\n2.106749 3.648998 -0.000000\n0.000000 0.000000 3.983856\nU Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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{
"id": "jvasp-29620",
"created_at": "2022-09-04T14:38:10.207237Z",
"updated_at": "2022-09-04T14:38:10.207255Z",
"structure_string": "Au4 Se4\n1.0\n3.777282 0.000000 0.000000\n-1.888641 6.009684 -1.307048\n0.000000 0.138394 8.522682\nAu Se\n4 4\ndirect\n0.035629 0.071257 0.297168 Au\n0.964370 0.928741 0.702831 Au\n0.350262 0.700525 0.988369 Au\n0.649737 0.299474 0.011630 Au\n0.396874 0.793749 0.281972 Se\n0.673785 0.347572 0.305485 Se\n0.326214 0.652427 0.694514 Se\n0.603125 0.206250 0.718028 Se\n",
"nsites": 8,
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"volume": 194.15045622082926,
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"formula_full": "Au4 Se4",
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},
{
"id": "jvasp-55303",
"created_at": "2022-09-04T14:38:10.206187Z",
"updated_at": "2022-09-04T14:38:10.206207Z",
"structure_string": "Mn6 Te2 O12\n1.0\n6.270241 0.012496 -0.059940\n-0.060635 6.269959 -0.059940\n0.012352 0.012496 6.270515\nMn Te O\n6 2 12\ndirect\n0.440452 0.952042 0.252152 Mn\n0.747848 0.559549 0.047958 Mn\n0.047959 0.747849 0.559548 Mn\n0.559549 0.047959 0.747848 Mn\n0.952042 0.252153 0.440451 Mn\n0.252152 0.440452 0.952041 Mn\n0.000000 0.000000 0.000000 Te\n0.500000 0.500001 0.500000 Te\n0.565322 0.429099 0.799084 O\n0.570902 0.200916 0.434678 O\n0.911399 0.045080 0.700520 O\n0.799085 0.565322 0.429098 O\n0.429099 0.799085 0.565321 O\n0.299479 0.088602 0.954920 O\n0.954921 0.299480 0.088601 O\n0.088602 0.954921 0.299479 O\n0.700521 0.911400 0.045079 O\n0.045079 0.700521 0.911398 O\n0.434679 0.570902 0.200915 O\n0.200915 0.434679 0.570901 O\n",
"nsites": 20,
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"density": 5.2323051420125,
"density_atomic": 0.08112467411667951,
"volume": 246.5341182293629,
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"formula_full": "Mn6 Te2 O12",
"formula_reduced": "Mn3TeO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 148
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{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
"nsites": 4,
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"Ga",
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],
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"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
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{
"id": "jvasp-18170",
"created_at": "2022-09-04T14:38:10.202606Z",
"updated_at": "2022-09-04T14:38:10.202629Z",
"structure_string": "Dy1 Ge2 Pd2\n1.0\n3.979941 -0.000000 -1.548189\n-0.602242 3.934112 -1.548189\n0.006200 0.007222 5.905665\nDy Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.619590 0.619590 0.239180 Ge\n0.380410 0.380409 0.760820 Ge\n0.750000 0.250000 0.500000 Pd\n0.250000 0.749999 0.500000 Pd\n",
"nsites": 5,
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{
"id": "jvasp-77457",
"created_at": "2022-09-04T14:38:10.200062Z",
"updated_at": "2022-09-04T14:38:10.200091Z",
"structure_string": "Li1 Ca2 Ag1\n1.0\n-13.935558 2.847807 -10.370923\n-7.975264 1.175267 -2.701055\n-7.613287 4.010226 -4.806801\nLi Ca Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.661570 0.823064 0.176939 Ca\n0.338427 0.176938 0.823065 Ca\n0.499999 0.000001 0.000001 Ag\n",
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{
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"created_at": "2022-09-04T14:38:10.199980Z",
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"structure_string": "Bi4 S8\n1.0\n-1.236441 3.861332 0.000000\n-6.680704 -0.010608 -4.838275\n-6.569548 0.024985 6.639002\nBi S\n4 8\ndirect\n0.294682 0.301735 0.108899 Bi\n0.396766 0.826172 0.380293 Bi\n0.603232 0.173826 0.619708 Bi\n0.705316 0.698265 0.891102 Bi\n0.345468 0.469740 0.839322 S\n0.786911 0.078354 0.347822 S\n0.923410 0.619688 0.533488 S\n0.213086 0.921645 0.652179 S\n0.036284 0.876408 0.051022 S\n0.076587 0.380311 0.466514 S\n0.654530 0.530258 0.160679 S\n0.963714 0.123591 0.948979 S\n",
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{
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}