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{
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{
"id": "jvasp-20908",
"created_at": "2022-09-04T14:38:32.881900Z",
"updated_at": "2022-09-04T14:38:32.881915Z",
"structure_string": "Mn2 Nb8 S16\n1.0\n3.335879 -5.777912 0.000000\n3.335879 5.777912 -0.000000\n0.000000 -0.000000 11.768885\nMn Nb S\n2 8 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.010924 0.505462 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.505462 0.494538 0.750000 Nb\n0.494538 0.505462 0.250000 Nb\n0.494538 0.989076 0.250000 Nb\n0.505462 0.010924 0.750000 Nb\n0.989076 0.494538 0.750000 Nb\n0.164430 0.835570 0.615153 S\n0.164430 0.328861 0.884848 S\n0.835570 0.671140 0.384848 S\n0.835570 0.164430 0.384848 S\n0.671140 0.835570 0.884848 S\n0.328861 0.164430 0.115153 S\n0.164430 0.328861 0.615153 S\n0.666667 0.333333 0.612685 S\n0.835570 0.164430 0.115153 S\n0.671140 0.835570 0.615153 S\n0.333333 0.666667 0.112685 S\n0.164430 0.835570 0.884848 S\n0.666667 0.333333 0.887316 S\n0.333333 0.666667 0.387315 S\n0.835570 0.671140 0.115153 S\n0.328861 0.164430 0.384848 S\n",
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{
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{
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"structure_string": "Fe6 N2\n1.0\n2.318198 -4.015236 -0.000000\n2.318198 4.015236 -0.000000\n-0.000000 -0.000000 4.306297\nFe N\n6 2\ndirect\n0.341456 0.008119 0.250007 Fe\n0.666666 0.008119 0.749994 Fe\n0.341456 0.333335 0.749994 Fe\n0.991881 0.658545 0.749994 Fe\n0.666666 0.658545 0.250007 Fe\n0.991881 0.333335 0.250007 Fe\n0.333333 0.666668 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:37:11.550842Z",
"updated_at": "2022-09-04T14:37:11.550875Z",
"structure_string": "Sr4 Li2 Re2 N8\n1.0\n0.000000 6.188251 0.011755\n5.865837 0.000000 0.000000\n0.000000 -1.961897 -6.620717\nSr Li Re N\n4 2 2 8\ndirect\n0.261582 0.250000 0.942714 Sr\n0.738417 0.750000 0.057286 Sr\n0.783174 0.750000 0.569148 Sr\n0.216825 0.250000 0.430852 Sr\n0.307162 0.750000 0.689107 Li\n0.692837 0.250000 0.310893 Li\n0.716693 0.250000 0.798112 Re\n0.283307 0.750000 0.201888 Re\n0.472674 0.503800 0.252274 N\n0.527326 0.003800 0.747726 N\n0.527326 0.496201 0.747726 N\n0.472674 0.996201 0.252274 N\n0.099760 0.750000 0.373613 N\n0.900239 0.250000 0.626387 N\n0.116795 0.750000 0.934099 N\n0.883204 0.250000 0.065901 N\n",
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{
"id": "jvasp-65744",
"created_at": "2022-09-04T14:35:43.733129Z",
"updated_at": "2022-09-04T14:35:43.733149Z",
"structure_string": "Ba1 Ta2 Se1\n1.0\n-2.103633 2.103633 5.858282\n2.103633 -2.103633 5.858282\n2.103633 2.103633 -5.858282\nBa Ta Se\n1 2 1\ndirect\n0.250000 0.749999 0.499999 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.749999 0.250000 0.499999 Se\n",
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{
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"created_at": "2022-09-04T14:38:35.143050Z",
"updated_at": "2022-09-04T14:38:35.143080Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.312770 -0.000000 -0.000000\n-1.656384 2.868891 -0.000174\n-0.000000 -0.002331 34.624733\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333480 0.666958 0.719525 Te\n0.333324 0.666646 0.608957 Te\n0.333200 0.666400 0.099966 Mo\n0.666639 0.333276 0.277257 Mo\n0.666760 0.333519 0.664293 Mo\n0.333369 0.666735 0.461428 W\n0.666722 0.333442 0.412674 Se\n0.666688 0.333375 0.510178 Se\n0.333333 0.666666 0.321384 S\n0.666522 0.333042 0.055850 S\n0.666694 0.333386 0.144121 S\n0.333278 0.666555 0.233113 S\n",
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"density_atomic": 0.036466113722298514,
"volume": 329.07263141293197,
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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{
"id": "jvasp-28583",
"created_at": "2022-09-04T14:37:29.106372Z",
"updated_at": "2022-09-04T14:37:29.106383Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311079 0.000000 0.000000\n-1.655539 2.867502 -0.000003\n0.000000 -0.000035 37.445460\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333357 0.666715 0.708535 Te\n0.333361 0.666722 0.606412 Te\n0.333311 0.666623 0.093936 Mo\n0.666690 0.333378 0.281803 Mo\n0.666691 0.333380 0.657574 Mo\n0.333311 0.666622 0.469633 W\n0.666641 0.333279 0.049236 Se\n0.666646 0.333290 0.138771 Se\n0.333356 0.666713 0.322645 S\n0.666643 0.333285 0.428617 S\n0.666645 0.333288 0.510637 S\n0.333354 0.666709 0.240949 S\n",
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"volume": 355.52688062012226,
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{
"id": "jvasp-29212",
"created_at": "2022-09-04T14:37:42.419676Z",
"updated_at": "2022-09-04T14:37:42.419695Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.318470 -0.000001 -0.000001\n-1.659236 2.873941 0.000062\n-0.000009 0.000844 38.744217\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333324 0.666650 0.331988 Te\n0.333337 0.666677 0.233012 Te\n0.333317 0.666635 0.092904 Mo\n0.333291 0.666582 0.469975 Mo\n0.666671 0.333342 0.282454 Mo\n0.666703 0.333410 0.657505 W\n0.666694 0.333389 0.049888 Se\n0.666681 0.333365 0.136183 Se\n0.333316 0.666634 0.696957 S\n0.666669 0.333338 0.430571 S\n0.666661 0.333322 0.509473 S\n0.333324 0.666648 0.617838 S\n",
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{
"id": "jvasp-15211",
"created_at": "2022-09-04T14:36:44.202327Z",
"updated_at": "2022-09-04T14:36:44.202359Z",
"structure_string": "Fe1 Si1 Ru2\n1.0\n3.619704 0.000000 2.089837\n1.206568 3.412690 2.089837\n0.000000 0.000000 4.179675\nFe Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "jvasp-28710",
"created_at": "2022-09-04T14:36:56.942459Z",
"updated_at": "2022-09-04T14:36:56.942485Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.327577 0.000000 0.000000\n-1.663788 2.881575 -0.000043\n0.000000 -0.000569 37.051901\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333356 0.666712 0.708637 Te\n0.333358 0.666718 0.606027 Te\n0.333342 0.666685 0.093930 Mo\n0.666684 0.333366 0.281760 Mo\n0.666684 0.333365 0.657649 Mo\n0.333318 0.666635 0.469619 W\n0.333361 0.666723 0.326797 Se\n0.333368 0.666736 0.236832 Se\n0.666628 0.333255 0.053142 S\n0.666645 0.333288 0.428156 S\n0.666627 0.333253 0.135209 S\n0.666636 0.333269 0.510993 S\n",
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{
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"structure_string": "Si12 Ru8\n1.0\n5.625344 0.000000 0.000000\n0.000000 5.625344 0.000000\n-0.000000 0.000000 8.986626\nSi Ru\n12 8\ndirect\n0.171220 0.828779 0.750000 Si\n0.353536 0.790509 0.089561 Si\n0.790509 0.646463 0.910439 Si\n0.646463 0.209490 0.089561 Si\n0.790509 0.353536 0.410439 Si\n0.209490 0.646463 0.410439 Si\n0.209490 0.353536 0.910439 Si\n0.353536 0.209490 0.589561 Si\n0.828779 0.171220 0.750000 Si\n0.171220 0.171220 0.250000 Si\n0.828779 0.828779 0.250000 Si\n0.646463 0.790509 0.589561 Si\n0.000000 0.500000 0.626564 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.750000 Ru\n0.500000 0.500000 0.250000 Ru\n0.500000 0.000000 0.873437 Ru\n0.000000 0.500000 0.126564 Ru\n0.500000 0.000000 0.373437 Ru\n",
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{
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"created_at": "2022-09-04T14:38:35.509500Z",
"updated_at": "2022-09-04T14:38:35.509516Z",
"structure_string": "Ru2 C6 Br4 O6\n1.0\n6.250716 -0.046306 1.532111\n1.924410 5.947290 1.532111\n0.055275 0.039898 9.329919\nRu C Br O\n2 6 4 6\ndirect\n0.064221 0.064222 0.785849 Ru\n0.935779 0.935778 0.214151 Ru\n0.091445 0.717289 0.358778 C\n0.717289 0.091445 0.358778 C\n0.908555 0.282711 0.641222 C\n0.755453 0.755452 0.208412 C\n0.282711 0.908555 0.641222 C\n0.244547 0.244547 0.791588 C\n0.760288 0.239713 -0.000000 Br\n0.176912 0.176912 0.226386 Br\n0.823088 0.823088 0.773614 Br\n0.239713 0.760287 -0.000000 Br\n0.584431 0.192684 0.443494 O\n0.645105 0.645104 0.213581 O\n0.354895 0.354895 0.786419 O\n0.807316 0.415568 0.556506 O\n0.415569 0.807316 0.556506 O\n0.192684 0.584431 0.443494 O\n",
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"volume": 346.8974303243431,
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"formula_full": "Ru2 C6 Br4 O6",
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}
]
}