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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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"structure_string": "Ba2 Nd2 Cu2 Te6\n1.0\n7.797322 0.016029 0.000000\n-6.509598 4.292275 0.000000\n-0.000000 -0.000000 11.669624\nBa Nd Cu Te\n2 2 2 6\ndirect\n0.250987 0.749015 0.250000 Ba\n0.749014 0.250987 0.750000 Ba\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.533351 0.466650 0.250000 Cu\n0.466650 0.533351 0.750000 Cu\n0.640943 0.359058 0.065599 Te\n0.359057 0.640944 0.934401 Te\n0.359057 0.640944 0.565598 Te\n0.640943 0.359058 0.434401 Te\n0.928126 0.071874 0.250000 Te\n0.071875 0.928127 0.750000 Te\n",
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{
"id": "jvasp-29453",
"created_at": "2022-09-04T14:37:03.053809Z",
"updated_at": "2022-09-04T14:37:03.053825Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n6.931919 0.000000 0.000000\n0.000000 6.990264 -1.648401\n0.000000 -0.012329 8.350499\nIn Te Cl O\n4 4 4 12\ndirect\n0.249848 0.201841 0.321583 In\n0.750152 0.798158 0.678417 In\n0.749848 0.298159 0.678417 In\n0.250152 0.701841 0.321583 In\n0.268188 0.056556 0.708285 Te\n0.768188 0.443443 0.291715 Te\n0.231812 0.556556 0.708285 Te\n0.731812 0.943443 0.291715 Te\n0.206866 0.888473 0.089765 Cl\n0.793134 0.111526 0.910235 Cl\n0.293134 0.388473 0.089765 Cl\n0.706866 0.611526 0.910235 Cl\n0.716401 0.507624 0.527799 O\n0.216401 0.992375 0.472201 O\n0.555226 0.743373 0.314814 O\n0.944775 0.243373 0.314814 O\n0.445237 0.845204 0.689864 O\n0.054763 0.345204 0.689864 O\n0.945238 0.654795 0.310136 O\n0.554763 0.154795 0.310136 O\n0.444775 0.256626 0.685186 O\n0.283599 0.492376 0.472201 O\n0.783599 0.007624 0.527799 O\n0.055226 0.756626 0.685186 O\n",
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"elements": [
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],
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"formula_full": "In4 Te4 Cl4 O12",
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},
{
"id": "jvasp-111724",
"created_at": "2022-09-04T14:38:41.613787Z",
"updated_at": "2022-09-04T14:38:41.613813Z",
"structure_string": "Yb2 Ti2 Cl2 O6\n1.0\n4.992886 -0.015911 1.485345\n3.503879 3.556964 1.485345\n0.053131 0.022143 10.155659\nYb Ti Cl O\n2 2 2 6\ndirect\n0.284560 0.284559 0.187431 Yb\n0.715442 0.715439 0.812570 Yb\n0.886421 0.886419 0.430999 Ti\n0.113580 0.113580 0.569002 Ti\n0.609314 0.609313 0.102706 Cl\n0.390688 0.390686 0.897295 Cl\n0.852307 0.852304 0.261400 O\n0.147695 0.147694 0.738601 O\n0.659324 0.659321 0.553435 O\n0.340678 0.340677 0.446566 O\n0.913286 0.913283 0.622999 O\n0.086716 0.086716 0.377002 O\n",
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{
"id": "jvasp-29488",
"created_at": "2022-09-04T14:38:17.094320Z",
"updated_at": "2022-09-04T14:38:17.094331Z",
"structure_string": "Au4 Se4 Cl4 O12\n1.0\n4.189923 0.005270 0.117821\n0.390869 9.677312 1.665637\n0.092445 0.058945 10.675036\nAu Se Cl O\n4 4 4 12\ndirect\n0.006982 0.577249 0.189501 Au\n0.000000 0.000000 0.000000 Au\n0.993016 0.422751 0.810500 Au\n-0.000001 -0.000000 0.500000 Au\n0.694518 0.862237 0.275483 Se\n0.226910 0.714395 0.898792 Se\n0.773089 0.285604 0.101209 Se\n0.305481 0.137763 0.724518 Se\n0.276940 0.199312 0.433340 Cl\n0.723058 0.800687 0.566660 Cl\n0.346564 0.501422 0.649125 Cl\n0.653434 0.498577 0.350876 Cl\n0.374591 0.049679 0.878243 O\n0.625408 0.950321 0.121758 O\n0.653482 0.354610 0.948122 O\n0.035898 0.759349 0.249019 O\n0.087336 0.169872 0.070798 O\n0.070079 0.395848 0.129301 O\n0.912662 0.830127 0.929203 O\n0.346516 0.645389 0.051879 O\n0.964101 0.240650 0.750982 O\n0.918522 0.993740 0.317242 O\n0.929919 0.604152 0.870700 O\n0.081477 0.006259 0.682759 O\n",
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"density_atomic": 0.05551603934499917,
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"formula_full": "Au4 Se4 Cl4 O12",
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"spacegroup": 2
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{
"id": "jvasp-110990",
"created_at": "2022-09-04T14:38:35.887453Z",
"updated_at": "2022-09-04T14:38:35.887477Z",
"structure_string": "Ta1 Ti1 W1 C3\n1.0\n3.114082 0.000000 0.000000\n-1.557040 2.696874 0.000000\n0.000000 0.000000 7.623174\nTa Ti W C\n1 1 1 3\ndirect\n0.333333 0.666666 0.168553 Ta\n0.000000 0.000000 0.503436 Ti\n0.666666 0.333333 0.829085 W\n0.333333 0.666666 0.666044 C\n0.000000 0.000000 0.995684 C\n0.666666 0.333333 0.337196 C\n",
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{
"id": "jvasp-12600",
"created_at": "2022-09-04T14:37:31.937932Z",
"updated_at": "2022-09-04T14:37:31.937954Z",
"structure_string": "K2 H2 Se2 O6\n1.0\n5.001686 -0.009525 0.015840\n-0.136768 5.723962 -0.036810\n-1.996453 -2.259909 5.953121\nK H Se O\n2 2 2 6\ndirect\n0.358613 0.639808 0.221677 K\n0.641388 0.360193 0.778323 K\n0.265240 0.104129 0.053989 H\n0.734761 0.895871 0.946011 H\n0.945661 0.177417 0.329744 Se\n0.054340 0.822583 0.670256 Se\n0.240138 0.115197 0.900599 O\n0.759863 0.884803 0.099401 O\n0.848578 0.402680 0.223878 O\n0.151422 0.597320 0.776122 O\n0.283693 0.153140 0.322569 O\n0.716308 0.846860 0.677431 O\n",
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{
"id": "jvasp-28758",
"created_at": "2022-09-04T14:38:30.601232Z",
"updated_at": "2022-09-04T14:38:30.601261Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225266 0.000000 0.000000\n-1.612633 2.793205 -0.000325\n0.000000 -0.004148 32.877324\nMo W Se S\n2 2 2 6\ndirect\n0.333489 0.666975 0.089969 Mo\n0.666662 0.333320 0.279463 Mo\n0.333437 0.666870 0.468520 W\n0.666417 0.332830 0.664966 W\n0.333126 0.666250 0.717259 Se\n0.333037 0.666072 0.612608 Se\n0.333285 0.666568 0.326780 S\n0.666543 0.333081 0.042683 S\n0.666746 0.333487 0.420953 S\n0.667120 0.334238 0.137296 S\n0.666817 0.333629 0.516110 S\n0.333333 0.666666 0.232142 S\n",
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{
"id": "jvasp-50738",
"created_at": "2022-09-04T14:37:16.820328Z",
"updated_at": "2022-09-04T14:37:16.820344Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n0.000000 8.280961 0.000236\n2.959860 0.000000 0.000000\n0.000000 -4.140293 -7.171656\nLi Cu C O\n3 3 3 9\ndirect\n0.670808 0.500000 0.968340 Li\n0.031661 0.500000 0.702468 Li\n0.297533 0.500000 0.329194 Li\n0.978427 0.000000 0.333747 Cu\n0.666249 0.000000 0.644679 Cu\n0.355321 0.000000 0.021570 Cu\n-0.000000 0.000000 0.000000 C\n0.333332 0.000000 0.666667 C\n0.666667 0.500000 0.333333 C\n0.225474 0.000000 0.738300 O\n0.944084 0.000000 0.822815 O\n0.848228 0.500000 0.430214 O\n0.569785 0.500000 0.418012 O\n0.878732 0.000000 0.055917 O\n0.581988 0.500000 0.151773 O\n0.177187 0.000000 0.121268 O\n0.512826 0.000000 0.774526 O\n0.261700 0.000000 0.487174 O\n",
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},
{
"id": "jvasp-28646",
"created_at": "2022-09-04T14:36:51.314249Z",
"updated_at": "2022-09-04T14:36:51.314272Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292791 0.000000 0.000000\n-1.646395 2.851642 -0.000003\n0.000000 -0.000622 35.007578\nMo W Se S\n2 2 6 2\ndirect\n0.333300 0.666603 0.096729 Mo\n0.333330 0.666662 0.468725 Mo\n0.666654 0.333310 0.279312 W\n0.666711 0.333423 0.658149 W\n0.333322 0.666647 0.327743 Se\n0.333387 0.666778 0.706523 Se\n0.666663 0.333327 0.420578 Se\n0.666665 0.333331 0.516873 Se\n0.333316 0.666635 0.230892 Se\n0.333369 0.666742 0.609711 Se\n0.666633 0.333267 0.052914 S\n0.666638 0.333276 0.140598 S\n",
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{
"id": "jvasp-117435",
"created_at": "2022-09-04T14:38:27.441964Z",
"updated_at": "2022-09-04T14:38:27.441983Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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"formula_full": "Li4 V4 O4 F12",
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{
"id": "jvasp-29030",
"created_at": "2022-09-04T14:36:51.791770Z",
"updated_at": "2022-09-04T14:36:51.791789Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.503249 -0.000000 0.000000\n-1.751624 3.033902 -0.000020\n0.000001 -0.000232 37.816482\nTe Mo W Se\n6 2 2 2\ndirect\n0.333336 0.666671 0.331604 Te\n0.666630 0.333258 0.043954 Te\n0.666663 0.333324 0.424985 Te\n0.666643 0.333285 0.140986 Te\n0.666662 0.333322 0.522050 Te\n0.333325 0.666649 0.234078 Te\n0.333303 0.666604 0.092428 Mo\n0.333329 0.666656 0.473523 Mo\n0.666664 0.333327 0.282837 W\n0.666707 0.333413 0.654129 W\n0.333375 0.666750 0.696986 Se\n0.333370 0.666740 0.611190 Se\n",
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],
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"formula_full": "Te6 Mo2 W2 Se2",
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}
]
}