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{
"id": "jvasp-28831",
"created_at": "2022-09-04T14:37:02.620496Z",
"updated_at": "2022-09-04T14:37:02.620511Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.387317 0.000000 0.000000\n-1.693658 2.933508 -0.000239\n-0.000005 -0.003496 36.205557\nTe Mo W Se\n2 3 1 6\ndirect\n0.666760 0.333522 0.416283 Te\n0.666843 0.333681 0.520849 Te\n0.332982 0.665964 0.097248 Mo\n0.666631 0.333256 0.277526 Mo\n0.666917 0.333844 0.659576 Mo\n0.333469 0.666938 0.468567 W\n0.333351 0.666697 0.323217 Se\n0.333634 0.667279 0.705188 Se\n0.666268 0.332535 0.051633 Se\n0.666370 0.332734 0.142922 Se\n0.333239 0.666475 0.231862 Se\n0.333531 0.667074 0.613878 Se\n",
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{
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"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.466957 -0.000000 0.000000\n-1.733479 3.002498 0.000112\n0.000000 0.001647 39.225524\nTe Mo W S\n6 3 1 2\ndirect\n0.333402 0.666803 0.328942 Te\n0.333376 0.666752 0.704912 Te\n0.666512 0.333022 0.422409 Te\n0.666597 0.333191 0.516730 Te\n0.333472 0.666944 0.234048 Te\n0.333460 0.666922 0.610611 Te\n0.333261 0.666523 0.094046 Mo\n0.333223 0.666445 0.469572 Mo\n0.666748 0.333495 0.657811 Mo\n0.666772 0.333544 0.281519 W\n0.666676 0.333350 0.056124 S\n0.666509 0.333017 0.132024 S\n",
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"volume": 408.3193254179914,
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{
"id": "jvasp-29112",
"created_at": "2022-09-04T14:37:02.317557Z",
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"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.461379 -0.000037 0.000000\n-1.730722 2.997359 0.000042\n0.000002 0.000465 36.208993\nTe Mo W S\n6 3 1 2\ndirect\n0.333633 0.667224 0.339364 Te\n0.333166 0.666332 0.705938 Te\n0.666952 0.333853 0.037230 Te\n0.666336 0.332709 0.139530 Te\n0.333026 0.666105 0.236991 Te\n0.333520 0.667103 0.603612 Te\n0.333337 0.666694 0.088336 Mo\n0.666638 0.333257 0.288179 Mo\n0.666653 0.333307 0.654849 Mo\n0.333371 0.666729 0.471575 W\n0.666512 0.332958 0.430404 S\n0.666857 0.333722 0.512739 S\n",
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"density_atomic": 0.03194328400996451,
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{
"id": "jvasp-28649",
"created_at": "2022-09-04T14:37:00.006783Z",
"updated_at": "2022-09-04T14:37:00.006800Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.292149 -0.000000 0.000000\n-1.646074 2.851065 0.000010\n0.000000 0.000802 34.984898\nMo W Se S\n3 1 6 2\ndirect\n0.333318 0.666634 0.096687 Mo\n0.333325 0.666649 0.468839 Mo\n0.666659 0.333317 0.658069 Mo\n0.666704 0.333406 0.279318 W\n0.333343 0.666686 0.327787 Se\n0.333324 0.666647 0.706204 Se\n0.666663 0.333324 0.420655 Se\n0.666647 0.333292 0.517029 Se\n0.333385 0.666771 0.230861 Se\n0.333337 0.666673 0.609871 Se\n0.666650 0.333297 0.052838 S\n0.666646 0.333290 0.140591 S\n",
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"density_atomic": 0.03654382752881202,
"volume": 328.3728282304013,
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{
"id": "jvasp-28891",
"created_at": "2022-09-04T14:36:35.509558Z",
"updated_at": "2022-09-04T14:36:35.509569Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.385845 -0.000006 0.000000\n-1.692928 2.932248 -0.000005\n0.000001 -0.000124 35.555608\nTe Mo W Se\n2 1 3 6\ndirect\n0.333351 0.666708 0.712914 Te\n0.333335 0.666675 0.606476 Te\n0.333326 0.666657 0.465150 Mo\n0.333300 0.666603 0.096817 W\n0.666662 0.333319 0.281204 W\n0.666680 0.333363 0.659746 W\n0.333320 0.666647 0.327934 Se\n0.666650 0.333300 0.050141 Se\n0.666648 0.333298 0.418648 Se\n0.666665 0.333331 0.143551 Se\n0.666679 0.333359 0.511687 Se\n0.333369 0.666739 0.234482 Se\n",
"nsites": 12,
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],
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{
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"created_at": "2022-09-04T14:36:34.041610Z",
"updated_at": "2022-09-04T14:36:34.041632Z",
"structure_string": "Li3 Fe2 Co1 O6\n1.0\n2.834744 0.001985 -0.001195\n-0.004201 5.710417 0.023395\n-1.414336 -1.513720 6.027681\nLi Fe Co O\n3 2 1 6\ndirect\n0.663591 0.334803 0.329175 Li\n0.334035 0.661421 0.670317 Li\n-0.001091 0.998116 0.999760 Li\n0.667565 0.836165 0.337173 Fe\n0.330103 0.160158 0.662424 Fe\n0.998848 0.498161 -0.000206 Co\n0.507192 0.732409 0.016424 O\n0.159393 0.599926 0.320881 O\n0.828118 0.925125 0.658464 O\n0.169550 0.071194 0.341128 O\n0.838266 0.396394 0.678714 O\n0.490516 0.263917 0.983170 O\n",
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"elements": [
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"density": 4.887251845489294,
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-47561",
"created_at": "2022-09-04T14:36:37.544555Z",
"updated_at": "2022-09-04T14:36:37.544575Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n5.764866 -2.735751 -0.001436\n0.000000 -1.488377 2.433395\n-3.331815 -3.975739 -2.431746\nLi Mn Co O\n3 1 2 6\ndirect\n0.993482 0.003257 0.503278 Li\n0.333334 0.333331 0.833333 Li\n0.673186 0.663405 0.163388 Li\n0.333334 0.333332 0.333333 Mn\n-0.000020 0.000009 0.999110 Co\n0.666689 0.666654 0.667557 Co\n0.013881 0.493059 0.235890 O\n0.342729 0.828634 0.570477 O\n0.682009 0.158994 0.900230 O\n0.323940 0.838029 0.096191 O\n0.652788 0.173604 0.430777 O\n0.984660 0.507667 0.766438 O\n",
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"formula_full": "Li3 Mn1 Co2 O6",
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{
"id": "jvasp-43088",
"created_at": "2022-09-04T14:36:20.428768Z",
"updated_at": "2022-09-04T14:36:20.428791Z",
"structure_string": "Li3 Ti2 Cu1 O6\n1.0\n15.499600 -0.004014 -0.002455\n9.487969 2.856676 0.019960\n9.487969 1.318946 2.534043\nLi Ti Cu O\n3 2 1 6\ndirect\n0.166666 0.500002 0.500000 Li\n0.515632 0.489561 0.489559 Li\n0.817698 0.510443 0.510442 Li\n0.033900 0.976607 0.976603 Ti\n0.299431 0.023396 0.023397 Ti\n0.666666 0.000000 0.000001 Cu\n0.192713 0.295057 0.295056 O\n0.566810 0.270761 0.270760 O\n0.140618 0.704947 0.704943 O\n0.954994 0.222020 0.222020 O\n0.378336 0.777984 0.777981 O\n0.766521 0.729243 0.729241 O\n",
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{
"id": "jvasp-28767",
"created_at": "2022-09-04T14:36:39.439803Z",
"updated_at": "2022-09-04T14:36:39.439828Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.388327 -0.000000 0.000000\n-1.694163 2.934372 0.006527\n-0.000000 -0.050283 26.883989\nTe Mo W Se\n2 3 1 6\ndirect\n0.333480 0.666959 0.821033 Te\n0.333760 0.667519 0.680327 Te\n0.331832 0.663661 0.008062 Mo\n0.335305 0.670608 0.493441 Mo\n0.665894 0.331788 0.250733 Mo\n0.666965 0.333928 0.750679 W\n0.332438 0.664876 0.312187 Se\n0.665241 0.330478 0.946583 Se\n0.668747 0.337492 0.431992 Se\n0.665123 0.330245 0.069509 Se\n0.668541 0.337080 0.554921 Se\n0.332684 0.665367 0.189280 Se\n",
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{
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"created_at": "2022-09-04T14:36:15.713435Z",
"updated_at": "2022-09-04T14:36:15.713456Z",
"structure_string": "Li6 Sc2 B4 O12\n1.0\n4.783732 0.000000 -0.056889\n0.000000 5.925231 0.000000\n0.003123 0.000000 8.180458\nLi Sc B O\n6 2 4 12\ndirect\n0.515634 0.249440 0.203764 Li\n0.015634 0.250559 0.703764 Li\n0.984365 0.749440 0.296236 Li\n0.484365 0.750559 0.796236 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.985082 0.192856 0.375467 B\n0.514917 0.692856 0.124533 B\n0.014917 0.807143 0.624533 B\n0.485082 0.307144 0.875468 B\n0.231794 0.734533 0.111104 O\n0.631473 0.583671 0.259252 O\n0.131473 0.916328 0.759253 O\n0.812011 0.251849 0.504184 O\n0.687988 0.751849 0.995816 O\n0.268205 0.234533 0.388896 O\n0.368526 0.416329 0.740748 O\n0.187988 0.748151 0.495816 O\n0.312011 0.248151 0.004184 O\n0.868526 0.083671 0.240748 O\n0.768205 0.265467 0.888896 O\n0.731794 0.765467 0.611104 O\n",
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{
"id": "jvasp-43063",
"created_at": "2022-09-04T14:36:15.149298Z",
"updated_at": "2022-09-04T14:36:15.149323Z",
"structure_string": "Li3 Ti1 Ni2 O6\n1.0\n15.226693 -0.112015 -0.068512\n9.301055 2.727444 -0.041324\n9.301055 1.205525 2.446910\nLi Ti Ni O\n3 1 2 6\ndirect\n0.166667 0.500000 0.500001 Li\n0.490528 0.501327 0.501327 Li\n0.842804 0.498675 0.498675 Li\n0.666666 0.000001 0.000001 Ti\n0.995773 0.003743 0.003743 Ni\n0.337559 0.996258 0.996259 Ni\n0.257739 0.249947 0.249948 O\n0.568765 0.267116 0.267116 O\n0.075594 0.750053 0.750054 O\n0.887191 0.275158 0.275158 O\n0.446140 0.724844 0.724845 O\n0.764565 0.732885 0.732886 O\n",
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{
"id": "jvasp-119735",
"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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]
}