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{
"id": "jvasp-55617",
"created_at": "2022-09-04T14:36:44.625828Z",
"updated_at": "2022-09-04T14:36:44.625848Z",
"structure_string": "Lu4 Se4 Cl4 O12\n1.0\n6.804044 0.000000 0.000000\n-0.000000 7.051703 0.000000\n0.000000 0.000000 8.698801\nLu Se Cl O\n4 4 4 12\ndirect\n0.250000 0.599609 0.960959 Lu\n0.750000 0.400390 0.039041 Lu\n0.250000 0.099609 0.539041 Lu\n0.750000 0.900390 0.460959 Lu\n0.250000 0.698202 0.366775 Se\n0.250000 0.198202 0.133225 Se\n0.750000 0.801797 0.866775 Se\n0.750000 0.301798 0.633225 Se\n0.750000 0.057166 0.182285 Cl\n0.250000 0.442834 0.682285 Cl\n0.250000 0.942833 0.817715 Cl\n0.750000 0.557166 0.317715 Cl\n0.250000 0.249126 0.323978 O\n0.929933 0.145185 0.564894 O\n0.429933 0.854815 0.435106 O\n0.570066 0.645185 0.935106 O\n0.070067 0.354815 0.064894 O\n0.070067 0.854815 0.435106 O\n0.570066 0.145185 0.564894 O\n0.429933 0.354815 0.064894 O\n0.750000 0.750874 0.676022 O\n0.250000 0.749126 0.176022 O\n0.750000 0.250874 0.823978 O\n0.929933 0.645185 0.935106 O\n",
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{
"id": "jvasp-29114",
"created_at": "2022-09-04T14:37:00.052632Z",
"updated_at": "2022-09-04T14:37:00.052651Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.462397 -0.000002 0.000002\n-1.731199 2.998521 -0.000010\n0.000029 -0.000127 38.727159\nTe Mo W S\n6 2 2 2\ndirect\n0.333363 0.666727 0.329546 Te\n0.666641 0.333278 0.046334 Te\n0.666642 0.333281 0.421899 Te\n0.666646 0.333292 0.141745 Te\n0.666649 0.333297 0.518054 Te\n0.333355 0.666713 0.234009 Te\n0.333309 0.666617 0.093990 Mo\n0.666693 0.333388 0.281792 Mo\n0.333311 0.666621 0.469959 W\n0.666686 0.333373 0.657179 W\n0.333356 0.666714 0.695628 S\n0.333349 0.666697 0.618616 S\n",
"nsites": 12,
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],
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"volume": 402.0679459934715,
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"formula_full": "Te6 Mo2 W2 S2",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-29028",
"created_at": "2022-09-04T14:36:50.579492Z",
"updated_at": "2022-09-04T14:36:50.579518Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.510080 0.000000 0.000000\n-1.755040 3.039859 0.000005\n0.000000 0.000067 39.367936\nTe Mo W Se\n6 2 2 2\ndirect\n0.333357 0.666715 0.704070 Te\n0.666644 0.333286 0.047578 Te\n0.666645 0.333290 0.422993 Te\n0.666645 0.333288 0.140570 Te\n0.666641 0.333281 0.516216 Te\n0.333356 0.666712 0.610797 Te\n0.333312 0.666624 0.093937 Mo\n0.333309 0.666617 0.469627 Mo\n0.666694 0.333388 0.281801 W\n0.666691 0.333382 0.657570 W\n0.333356 0.666712 0.323004 Se\n0.333355 0.666710 0.240587 Se\n",
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],
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"volume_molar": 21.080589774023753,
"formula_full": "Te6 Mo2 W2 Se2",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-10563",
"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
"nsites": 12,
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],
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"volume": 385.16092641971204,
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"formula_full": "Rb2 Hf2 Ag2 Te6",
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{
"id": "jvasp-28644",
"created_at": "2022-09-04T14:36:44.577549Z",
"updated_at": "2022-09-04T14:36:44.577581Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292711 0.000001 0.000000\n-1.646354 2.851540 0.000000\n-0.000001 0.000140 35.021028\nMo W Se S\n2 2 6 2\ndirect\n0.333369 0.666735 0.096673 Mo\n0.666648 0.333297 0.658253 Mo\n0.333330 0.666658 0.468862 W\n0.666653 0.333307 0.279126 W\n0.333321 0.666640 0.327536 Se\n0.333313 0.666624 0.706332 Se\n0.666669 0.333337 0.420452 Se\n0.666656 0.333311 0.517274 Se\n0.333329 0.666656 0.230724 Se\n0.333321 0.666641 0.610115 Se\n0.666699 0.333398 0.052875 S\n0.666698 0.333394 0.140525 S\n",
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"volume_molar": 16.50181466519648,
"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "jvasp-106772",
"created_at": "2022-09-04T14:37:03.432930Z",
"updated_at": "2022-09-04T14:37:03.432940Z",
"structure_string": "Mn1 Zn1 Cd1 Te3\n1.0\n4.388467 0.009273 -9.064689\n-0.221299 4.372102 -9.069899\n-0.008769 -0.009273 10.071105\nMn Zn Cd Te\n1 1 1 3\ndirect\n0.670536 0.670535 -0.000001 Mn\n0.330332 0.330331 -0.000000 Zn\n0.998739 0.998737 -0.000001 Cd\n0.751732 0.251731 0.500000 Te\n0.090572 0.590572 0.500000 Te\n0.408093 0.908093 0.499999 Te\n",
"nsites": 6,
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"formula_full": "Mn1 Zn1 Cd1 Te3",
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"spacegroup": 44
},
{
"id": "jvasp-26464",
"created_at": "2022-09-04T14:37:57.208662Z",
"updated_at": "2022-09-04T14:37:57.208687Z",
"structure_string": "Sm4 Se4 Cl4 O12\n1.0\n7.123052 -0.000000 0.000000\n0.000000 7.196277 0.000000\n0.000000 0.000000 9.052771\nSm Se Cl O\n4 4 4 12\ndirect\n0.250000 0.109204 0.539297 Sm\n0.750000 0.390796 0.039297 Sm\n0.750000 0.890796 0.460703 Sm\n0.250000 0.609204 0.960703 Sm\n0.750000 0.798802 0.868480 Se\n0.250000 0.701199 0.368480 Se\n0.750000 0.298802 0.631520 Se\n0.250000 0.201199 0.131520 Se\n0.250000 0.458332 0.676983 Cl\n0.750000 0.041669 0.176983 Cl\n0.750000 0.541669 0.323017 Cl\n0.250000 0.958332 0.823017 Cl\n0.425573 0.350010 0.065323 O\n0.425573 0.850011 0.434677 O\n0.574427 0.149990 0.565323 O\n0.250000 0.752370 0.185270 O\n0.750000 0.247631 0.814730 O\n0.574427 0.649990 0.934677 O\n0.925573 0.149990 0.565323 O\n0.074427 0.350010 0.065323 O\n0.750000 0.747631 0.685270 O\n0.925573 0.649990 0.934677 O\n0.074427 0.850011 0.434677 O\n0.250000 0.252370 0.314730 O\n",
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{
"id": "jvasp-29145",
"created_at": "2022-09-04T14:37:37.598587Z",
"updated_at": "2022-09-04T14:37:37.598607Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.381961 0.000000 -0.000000\n-1.690980 2.928828 -0.000009\n-0.000000 -0.000111 38.353537\nTe Mo W Se\n2 2 2 6\ndirect\n0.333358 0.666716 0.706447 Te\n0.333355 0.666713 0.608544 Te\n0.333307 0.666614 0.093919 Mo\n0.666692 0.333384 0.657561 Mo\n0.333313 0.666626 0.469639 W\n0.666688 0.333376 0.281795 W\n0.333355 0.666710 0.325100 Se\n0.666637 0.333274 0.050918 Se\n0.666648 0.333296 0.426355 Se\n0.666646 0.333290 0.137033 Se\n0.666649 0.333297 0.512937 Se\n0.333353 0.666708 0.238498 Se\n",
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{
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"created_at": "2022-09-04T14:38:01.152930Z",
"updated_at": "2022-09-04T14:38:01.152963Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507852 -0.000000 -0.000000\n-1.753926 3.037736 -0.000819\n-0.000000 -0.009308 35.501922\nTe Mo W Se\n6 2 2 2\ndirect\n0.333821 0.667647 0.335094 Te\n0.331846 0.663695 0.716994 Te\n0.668399 0.336801 0.028811 Te\n0.668687 0.337376 0.132085 Te\n0.333536 0.667075 0.231329 Te\n0.331573 0.663147 0.613289 Te\n0.335180 0.670361 0.080402 Mo\n0.332786 0.665576 0.474111 Mo\n0.666967 0.333936 0.283218 W\n0.665033 0.330068 0.665184 W\n0.665980 0.331961 0.428587 Se\n0.666182 0.332364 0.519641 Se\n",
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{
"id": "jvasp-28674",
"created_at": "2022-09-04T14:37:38.361225Z",
"updated_at": "2022-09-04T14:37:38.361253Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224176 0.000000 -0.000000\n-1.612087 2.792172 -0.000013\n-0.000000 -0.000144 34.130623\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666619 0.095931 Mo\n0.333320 0.666639 0.469331 Mo\n0.666681 0.333360 0.280253 W\n0.666690 0.333377 0.657393 W\n0.666638 0.333273 0.419203 Se\n0.666679 0.333355 0.519467 Se\n0.333349 0.666699 0.326147 S\n0.333334 0.666668 0.703204 S\n0.666639 0.333274 0.050347 S\n0.666656 0.333310 0.141568 S\n0.333337 0.666676 0.234368 S\n0.333374 0.666750 0.611538 S\n",
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{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
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{
"id": "jvasp-29076",
"created_at": "2022-09-04T14:37:34.239780Z",
"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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]
}