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{
"id": "jvasp-119118",
"created_at": "2022-09-04T14:38:51.878105Z",
"updated_at": "2022-09-04T14:38:51.878123Z",
"structure_string": "Yb2 Cu2 Pb2 S6\n1.0\n6.861929 0.017465 0.000000\n-5.796163 3.672991 0.000000\n0.000000 0.000000 10.322352\nYb Cu Pb S\n2 2 2 6\ndirect\n-0.000060 0.000060 0.494599 Yb\n0.000060 -0.000060 0.994599 Yb\n0.473714 0.526285 0.244659 Cu\n0.526285 0.473714 0.744659 Cu\n0.755757 0.244242 0.244475 Pb\n0.244243 0.755757 0.744475 Pb\n0.073786 0.926214 0.244618 S\n0.926214 0.073784 0.744618 S\n0.359761 0.640238 0.417327 S\n0.640144 0.359854 0.571821 S\n0.359855 0.640144 0.071821 S\n0.640239 0.359760 0.917327 S\n",
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{
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"structure_string": "Na4 Sr4 B4 O12\n1.0\n0.000000 5.349423 0.025808\n9.292278 0.000000 0.000000\n0.000000 -1.110934 -5.951061\nNa Sr B O\n4 4 4 12\ndirect\n0.742585 0.758507 0.963884 Na\n0.257415 0.258507 0.536116 Na\n0.257415 0.241493 0.036116 Na\n0.742585 0.741494 0.463884 Na\n0.245881 0.585737 0.216406 Sr\n0.754118 0.085737 0.283594 Sr\n0.754119 0.414263 0.783594 Sr\n0.245882 0.914263 0.716406 Sr\n0.247169 0.580723 0.737991 B\n0.247168 0.919278 0.237991 B\n0.752832 0.080723 0.762009 B\n0.752831 0.419278 0.262009 B\n0.960595 0.157811 0.718322 O\n0.272874 0.060622 0.312223 O\n0.960595 0.342189 0.218322 O\n0.727127 0.939379 0.687776 O\n0.428426 0.855063 0.134055 O\n0.571573 0.355062 0.365945 O\n0.428427 0.644938 0.634055 O\n0.571574 0.144938 0.865944 O\n0.272874 0.439379 0.812223 O\n0.039405 0.657811 0.781677 O\n0.039405 0.842189 0.281677 O\n0.727126 0.560622 0.187777 O\n",
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{
"id": "jvasp-106373",
"created_at": "2022-09-04T14:38:39.029642Z",
"updated_at": "2022-09-04T14:38:39.029651Z",
"structure_string": "Cd1 In1 Ag1 Te3\n1.0\n7.297240 -0.011318 3.274498\n5.836117 4.380591 3.274498\n0.004193 0.001395 6.549384\nCd In Ag Te\n1 1 1 3\ndirect\n0.664553 0.664551 0.336109 Cd\n0.335384 0.335382 0.652533 In\n-0.000473 -0.000473 0.011552 Ag\n0.500921 0.500919 0.241421 Te\n0.162952 0.162950 0.592697 Te\n0.836672 0.836669 0.915687 Te\n",
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"spacegroup": 8
},
{
"id": "jvasp-99971",
"created_at": "2022-09-04T14:36:35.725268Z",
"updated_at": "2022-09-04T14:36:35.725283Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n5.293505 -0.000000 -0.000000\n-2.646753 4.584309 0.000000\n0.000000 -0.000000 3.880507\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.501202 0.002405 0.500000 Ni\n0.997595 0.498798 0.500000 Ni\n0.501202 0.498798 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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],
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"volume": 94.16850633935941,
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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",
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"elements": [
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],
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"density_atomic": 0.02984570175160108,
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"formula_full": "Te6 Mo2 W2 S2",
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{
"id": "jvasp-29160",
"created_at": "2022-09-04T14:37:55.509979Z",
"updated_at": "2022-09-04T14:37:55.510004Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290984 0.000000 0.000000\n-1.645492 2.850119 0.000059\n0.000000 0.000713 34.445938\nMo W Se S\n2 2 6 2\ndirect\n0.333335 0.666670 0.095120 Mo\n0.666691 0.333383 0.659670 Mo\n0.333348 0.666695 0.467127 W\n0.666621 0.333245 0.281001 W\n0.333343 0.666688 0.708569 Se\n0.666683 0.333366 0.046221 Se\n0.666692 0.333384 0.417902 Se\n0.666664 0.333329 0.144066 Se\n0.666671 0.333343 0.516366 Se\n0.333366 0.666734 0.610711 Se\n0.333280 0.666562 0.325788 S\n0.333298 0.666598 0.236209 S\n",
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"elements": [
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"density_atomic": 0.037141074727587604,
"volume": 323.0924276697533,
"volume_molar": 16.214233982644778,
"formula_full": "Mo2 W2 Se6 S2",
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},
{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
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"density_atomic": 0.03476511358755371,
"volume": 345.17361693005176,
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"formula_full": "Te2 Mo2 W2 Se6",
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{
"id": "jvasp-26807",
"created_at": "2022-09-04T14:38:31.505332Z",
"updated_at": "2022-09-04T14:38:31.505349Z",
"structure_string": "Dy2 Ti2 Cl2 O6\n1.0\n3.827293 0.000000 0.771797\n1.710449 4.798768 1.393544\n0.010691 0.041153 9.822551\nDy Ti Cl O\n2 2 2 6\ndirect\n0.778888 0.239876 0.202347 Dy\n0.221112 0.760123 0.797653 Dy\n0.618559 0.192404 0.570476 Ti\n0.381440 0.807596 0.429524 Ti\n0.112596 0.678493 0.096314 Cl\n0.887403 0.321507 0.903686 Cl\n0.167699 0.099369 0.565233 O\n0.578649 0.467957 0.374745 O\n0.648454 0.952206 0.750885 O\n0.351545 0.047794 0.249115 O\n0.832301 0.900630 0.434767 O\n0.421351 0.532042 0.625255 O\n",
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"formula_full": "Dy2 Ti2 Cl2 O6",
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{
"id": "jvasp-104695",
"created_at": "2022-09-04T14:36:55.535697Z",
"updated_at": "2022-09-04T14:36:55.535728Z",
"structure_string": "Sm1 Mn1 Co3 Cu1\n1.0\n5.002144 0.000000 0.000000\n-2.501071 4.331984 0.000000\n0.000000 -0.000000 3.880781\nSm Mn Co Cu\n1 1 3 1\ndirect\n0.666666 0.333333 -0.000000 Sm\n0.333333 0.666666 -0.000000 Mn\n0.666034 0.833017 0.500000 Co\n0.166982 0.833017 0.500000 Co\n0.166983 0.333965 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:37:33.878775Z",
"updated_at": "2022-09-04T14:37:33.878803Z",
"structure_string": "Li2 Be2 B2 O6\n1.0\n4.639841 0.001593 0.003013\n2.267852 4.114677 -0.015198\n1.826048 1.498429 5.352627\nLi Be B O\n2 2 2 6\ndirect\n0.745700 0.127963 0.663418 Li\n0.254299 0.872038 0.336582 Li\n0.360050 0.727304 0.841728 Be\n0.639949 0.272697 0.158271 Be\n0.072147 0.403006 0.767233 B\n0.927853 0.596994 0.232767 B\n0.332695 0.099758 0.759517 O\n0.667304 0.900242 0.240482 O\n0.124803 0.690483 0.706552 O\n0.875197 0.309517 0.293448 O\n0.744800 0.422385 0.837957 O\n0.255200 0.577616 0.162042 O\n",
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"spacegroup": 2
},
{
"id": "jvasp-29154",
"created_at": "2022-09-04T14:37:51.241125Z",
"updated_at": "2022-09-04T14:37:51.241150Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
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{
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"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
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"volume": 613.0024002101694,
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"formula_full": "Tl4 Cu4 P4 Se12",
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]
}