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{
"id": "jvasp-40208",
"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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{
"id": "jvasp-21252",
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"updated_at": "2022-09-04T14:38:36.248556Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.549086 -0.000000 -0.000000\n-0.000000 9.549086 -0.000000\n-0.000000 -0.000000 9.549086\nTl Sb Se\n12 4 12\ndirect\n0.692663 0.807338 0.192662 Tl\n0.807338 0.192662 0.692663 Tl\n0.192662 0.692663 0.807338 Tl\n0.307338 0.307338 0.307338 Tl\n0.447613 0.052388 0.947613 Tl\n0.052388 0.947613 0.447613 Tl\n0.947613 0.447613 0.052388 Tl\n0.552388 0.552388 0.552388 Tl\n0.910615 0.589386 0.410615 Tl\n0.589386 0.410615 0.910615 Tl\n0.410615 0.910615 0.589386 Tl\n0.089385 0.089385 0.089385 Tl\n0.198443 0.301558 0.698443 Sb\n0.301558 0.698443 0.198443 Sb\n0.698443 0.198443 0.301558 Sb\n0.801558 0.801558 0.801558 Sb\n0.893689 0.549589 0.738105 Se\n0.393689 0.950412 0.261895 Se\n0.106311 0.049589 0.761896 Se\n0.950412 0.261895 0.393689 Se\n0.761896 0.106311 0.049589 Se\n0.261895 0.393689 0.950412 Se\n0.549589 0.738105 0.893689 Se\n0.738105 0.893689 0.549589 Se\n0.049589 0.761896 0.106311 Se\n0.450411 0.238105 0.606311 Se\n0.238105 0.606311 0.450411 Se\n0.606311 0.450411 0.238105 Se\n",
"nsites": 28,
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],
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"volume": 870.733821678332,
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"formula_full": "Tl12 Sb4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-59832",
"created_at": "2022-09-04T14:38:36.252175Z",
"updated_at": "2022-09-04T14:38:36.252204Z",
"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
"nsites": 30,
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"formula_full": "Y2 Sn6 Se4 Cl2 O16",
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{
"id": "jvasp-119177",
"created_at": "2022-09-04T14:38:36.253946Z",
"updated_at": "2022-09-04T14:38:36.253961Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.210468 -0.020180 -0.468415\n-2.683587 4.502681 -0.403539\n0.100037 0.126158 10.095565\nK Fe Si O\n1 4 3 12\ndirect\n0.501715 0.512238 0.008407 K\n0.990153 0.986422 0.497829 Fe\n0.657104 0.345286 0.496158 Fe\n0.380869 0.660778 0.510434 Fe\n0.091119 0.766286 0.777513 Fe\n0.770188 0.105090 0.782844 Si\n0.899991 0.241732 0.228859 Si\n0.234399 0.911684 0.228468 Si\n0.727162 0.060315 0.610405 O\n0.010844 0.689205 0.586951 O\n0.652346 0.631362 0.390490 O\n0.351832 0.320748 0.588129 O\n0.548015 0.053874 0.164088 O\n0.053180 0.063367 0.166263 O\n0.471825 0.835055 0.828396 O\n0.813697 0.422205 0.840632 O\n0.947277 0.281876 0.391862 O\n0.056970 0.085951 0.841555 O\n0.046264 0.559596 0.168991 O\n0.295055 0.966936 0.391715 O\n",
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],
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"density_atomic": 0.0844089352665796,
"volume": 236.9417400756942,
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"formula_full": "K1 Fe4 Si3 O12",
"formula_reduced": "KFe4(SiO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 1
},
{
"id": "jvasp-54558",
"created_at": "2022-09-04T14:38:36.255731Z",
"updated_at": "2022-09-04T14:38:36.255757Z",
"structure_string": "Sr2 Tl1 Cu1 O5\n1.0\n3.726375 0.000000 0.000000\n0.000000 3.726621 0.000000\n0.000000 0.000000 9.035440\nSr Tl Cu O\n2 1 1 5\ndirect\n0.500001 0.500000 0.287610 Sr\n0.500001 0.500000 0.712390 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 O\n0.500001 0.000000 0.500000 O\n0.000000 0.000000 0.767284 O\n0.000000 0.000000 0.232716 O\n0.500001 0.500000 0.000000 O\n",
"nsites": 9,
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"density_atomic": 0.0717284454572754,
"volume": 125.47323370281032,
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"formula_full": "Sr2 Tl1 Cu1 O5",
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"spacegroup": 123
},
{
"id": "jvasp-55807",
"created_at": "2022-09-04T14:38:36.256052Z",
"updated_at": "2022-09-04T14:38:36.256087Z",
"structure_string": "Mn4 Se4 O16\n1.0\n5.008403 -0.000000 0.000000\n-0.000000 6.903886 0.000000\n0.000000 0.000000 9.366667\nMn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.520285 0.750000 0.181354 Se\n0.020286 0.250000 0.318646 Se\n0.479714 0.250000 0.818646 Se\n0.979714 0.750000 0.681355 Se\n0.056236 0.250000 0.136818 O\n0.943763 0.750000 0.863182 O\n0.300235 0.750000 0.623262 O\n0.800235 0.250000 0.876739 O\n0.699764 0.250000 0.376738 O\n0.199764 0.750000 0.123262 O\n0.667609 0.952136 0.124530 O\n0.332391 0.047865 0.875471 O\n0.332391 0.452135 0.875471 O\n0.832390 0.547865 0.624530 O\n0.443763 0.250000 0.636818 O\n0.832390 0.952136 0.624530 O\n0.667609 0.547865 0.124530 O\n0.167609 0.452135 0.375471 O\n0.167609 0.047865 0.375471 O\n0.556236 0.750000 0.363182 O\n",
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"formula_full": "Mn4 Se4 O16",
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},
{
"id": "jvasp-31716",
"created_at": "2022-09-04T14:38:36.268171Z",
"updated_at": "2022-09-04T14:38:36.268197Z",
"structure_string": "Nb1 W3 Se8\n1.0\n3.365228 -0.196451 -13.090315\n1.513452 -3.012025 13.090302\n-3.364821 0.196972 -13.090218\nNb W Se\n1 3 8\ndirect\n0.799507 0.674602 0.125095 Nb\n0.208374 0.333302 0.874900 W\n0.284179 0.659270 0.625091 W\n0.708401 0.333301 0.374928 W\n0.028306 0.337499 0.691053 Se\n0.605247 0.666502 0.938539 Se\n0.478118 0.666660 0.811282 Se\n0.896442 0.337431 0.559128 Se\n0.517453 0.329162 0.188523 Se\n0.105369 0.666636 0.438529 Se\n0.977973 0.666527 0.311272 Se\n0.390633 0.329102 0.061655 Se\n",
"nsites": 12,
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],
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"density": 8.228087265634876,
"density_atomic": 0.046595519457875045,
"volume": 257.5354913866487,
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"formula_full": "Nb1 W3 Se8",
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"spacegroup": 44
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{
"id": "jvasp-117626",
"created_at": "2022-09-04T14:38:36.268600Z",
"updated_at": "2022-09-04T14:38:36.268626Z",
"structure_string": "Ba1 Se3\n1.0\n8.468024 0.238100 -1.257789\n-5.177769 -4.399643 0.879580\n2.570880 2.622245 -3.851745\nBa Se\n1 3\ndirect\n0.688427 0.076908 0.456243 Ba\n0.185925 0.073817 -0.029375 Se\n0.673351 0.561488 0.458440 Se\n0.120269 0.150823 0.666846 Se\n",
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},
{
"id": "jvasp-59050",
"created_at": "2022-09-04T14:38:36.271789Z",
"updated_at": "2022-09-04T14:38:36.271816Z",
"structure_string": "Na6 Ti2 Cl12\n1.0\n0.000000 6.578971 -0.014336\n7.072681 0.000000 0.000000\n0.000000 -6.535261 -9.720965\nNa Ti Cl\n6 2 12\ndirect\n0.286556 0.090102 0.751882 Na\n0.713445 0.590102 0.748119 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.713445 0.909898 0.248118 Na\n0.286556 0.409898 0.251882 Na\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.094935 0.047092 0.231612 Cl\n0.905066 0.547092 0.268389 Cl\n0.768807 0.205452 0.429314 Cl\n0.231194 0.705452 0.070687 Cl\n0.231194 0.794547 0.570687 Cl\n0.632288 0.674191 0.435181 Cl\n0.367713 0.325809 0.564820 Cl\n0.367712 0.174191 0.064820 Cl\n0.632289 0.825809 0.935181 Cl\n0.094935 0.452908 0.731612 Cl\n0.768807 0.294547 0.929314 Cl\n0.905066 0.952908 0.768389 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:36.277987Z",
"structure_string": "K4 Li2 Al2 H12\n1.0\n5.504749 -0.000000 0.000000\n0.000000 5.504748 0.000000\n0.000000 0.000000 7.786821\nK Li Al H\n4 2 2 12\ndirect\n0.000000 0.500000 0.249986 K\n0.000000 0.500000 0.750014 K\n0.500000 0.000000 0.749986 K\n0.500000 0.000000 0.250014 K\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.270114 0.270153 0.500000 H\n0.729887 0.270153 0.500000 H\n0.729887 0.729848 0.500000 H\n0.270114 0.729848 0.500000 H\n0.000000 0.000000 0.770228 H\n0.229887 0.229848 0.000000 H\n0.770114 0.770153 0.000000 H\n0.229887 0.770153 0.000000 H\n0.500000 0.500000 0.729771 H\n0.770114 0.229848 0.000000 H\n0.000000 0.000000 0.229771 H\n0.500000 0.500000 0.270229 H\n",
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},
{
"id": "jvasp-110814",
"created_at": "2022-09-04T14:38:36.278858Z",
"updated_at": "2022-09-04T14:38:36.278895Z",
"structure_string": "Li1 Yb2 Cd1\n1.0\n4.626025 -0.000000 2.670837\n1.542008 4.361458 2.670837\n-0.000000 -0.000000 5.341674\nYb Li Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Li\n0.500001 0.500000 0.500000 Cd\n",
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},
{
"id": "jvasp-110013",
"created_at": "2022-09-04T14:38:36.281138Z",
"updated_at": "2022-09-04T14:38:36.281157Z",
"structure_string": "Na2 Yb6\n1.0\n7.557725 0.000000 0.000000\n-3.778863 6.545182 0.000000\n-0.000000 -0.000000 6.165946\nYb Na\n6 2\ndirect\n0.668632 0.834315 0.250000 Yb\n0.165685 0.834315 0.250000 Yb\n0.834316 0.668631 0.750000 Yb\n0.331369 0.165685 0.750000 Yb\n0.834316 0.165685 0.750000 Yb\n0.165685 0.331369 0.250000 Yb\n0.333334 0.666666 0.750000 Na\n0.666667 0.333333 0.250000 Na\n",
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}
]
}