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{
"id": "jvasp-13059",
"created_at": "2022-09-04T14:36:42.914341Z",
"updated_at": "2022-09-04T14:36:42.914362Z",
"structure_string": "Li4 Au4 S4\n1.0\n5.721637 0.056078 -2.834451\n-1.349494 5.560498 -2.834451\n-0.042226 -0.054245 7.216516\nLi Au S\n4 4 4\ndirect\n0.776105 0.526104 0.052208 Li\n0.473896 0.223897 0.447793 Li\n0.223896 0.473897 0.947793 Li\n0.526104 0.776105 0.552209 Li\n0.500000 0.000000 0.000000 Au\n0.000000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n-0.000000 0.000000 0.500000 Au\n0.584558 0.415443 0.250001 S\n0.834558 0.165444 0.750001 S\n0.165443 0.834558 0.250001 S\n0.415443 0.584558 0.750001 S\n",
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{
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"structure_string": "Ti4 Zn8\n1.0\n2.539919 -4.399270 -0.000000\n2.539919 4.399270 0.000000\n0.000000 -0.000000 8.126123\nTi Zn\n4 8\ndirect\n0.333333 0.666667 0.931790 Ti\n0.666667 0.333333 0.431790 Ti\n0.666667 0.333333 0.068209 Ti\n0.333333 0.666667 0.568209 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.344506 0.172254 0.750000 Zn\n0.172254 0.827747 0.250000 Zn\n0.172254 0.344506 0.250000 Zn\n0.827747 0.655494 0.750000 Zn\n0.827747 0.172254 0.750000 Zn\n0.655494 0.827747 0.250000 Zn\n",
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{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
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"formula_full": "H6 Pb1 C1 N1 Cl3",
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"formula_anonymous": "ABCD3E6",
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{
"id": "jvasp-11005",
"created_at": "2022-09-04T14:36:49.085721Z",
"updated_at": "2022-09-04T14:36:49.085738Z",
"structure_string": "Mg4 Pd8\n1.0\n4.164844 -0.000000 0.000000\n0.000000 5.514205 0.000000\n0.000000 0.000000 8.162412\nMg Pd\n4 8\ndirect\n0.749999 0.666883 0.098325 Mg\n0.250000 0.333118 0.901675 Mg\n0.749999 0.166883 0.401675 Mg\n0.250000 0.833118 0.598325 Mg\n0.749999 0.656820 0.427325 Pd\n0.250000 0.343181 0.572675 Pd\n0.749999 0.156820 0.072675 Pd\n0.250000 0.843181 0.927325 Pd\n0.749999 0.570922 0.764750 Pd\n0.250000 0.429079 0.235249 Pd\n0.749999 0.070921 0.735249 Pd\n0.250000 0.929079 0.264750 Pd\n",
"nsites": 12,
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"formula_full": "Mg4 Pd8",
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{
"id": "jvasp-28834",
"created_at": "2022-09-04T14:36:43.020665Z",
"updated_at": "2022-09-04T14:36:43.020690Z",
"structure_string": "Te2 W4 S6\n1.0\n3.280900 0.000000 -0.000000\n-1.640450 2.841354 0.000318\n-0.000000 0.003998 41.848615\nTe W S\n2 4 6\ndirect\n0.666859 0.333717 0.423289 Te\n0.666718 0.333433 0.516054 Te\n0.333181 0.666364 0.093739 W\n0.333450 0.666900 0.469672 W\n0.666780 0.333559 0.279475 W\n0.666586 0.333171 0.660021 W\n0.333387 0.666775 0.316411 S\n0.333184 0.666369 0.696848 S\n0.666577 0.333153 0.056904 S\n0.666456 0.332911 0.130635 S\n0.333507 0.667015 0.242585 S\n0.333312 0.666623 0.623116 S\n",
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"volume": 390.1210850544929,
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"formula_full": "Te2 W4 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 156
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{
"id": "jvasp-49909",
"created_at": "2022-09-04T14:36:59.637629Z",
"updated_at": "2022-09-04T14:36:59.637642Z",
"structure_string": "Na4 Sn2 O6\n1.0\n5.589171 -0.000198 0.019148\n-2.787748 4.844297 -0.020138\n-0.967951 -1.628946 5.469328\nNa Sn O\n4 2 6\ndirect\n-0.000272 0.499799 0.501002 Na\n0.341928 0.157563 0.500949 Na\n0.657524 0.842005 0.500971 Na\n0.499682 -0.000253 0.000963 Na\n0.167072 0.332368 0.000983 Sn\n0.832301 0.667139 0.000979 Sn\n0.572893 0.439803 0.215253 O\n0.426483 0.559698 0.786703 O\n0.793855 0.293922 0.786260 O\n0.939720 0.072951 0.215244 O\n0.059639 0.926553 0.786720 O\n0.205528 0.705594 0.215696 O\n",
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"volume": 148.07573098869733,
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"formula_full": "Na4 Sn2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-44054",
"created_at": "2022-09-04T14:36:47.887669Z",
"updated_at": "2022-09-04T14:36:47.887710Z",
"structure_string": "V4 O4 F4\n1.0\n4.653973 -0.000000 0.000000\n0.000000 4.653973 0.000000\n-0.000000 0.000000 6.133442\nV O F\n4 4 4\ndirect\n0.031942 0.031942 0.000000 V\n0.968057 0.968057 0.500000 V\n0.531942 0.468058 0.750000 V\n0.468058 0.531942 0.250000 V\n0.184973 0.815026 0.250000 O\n0.684973 0.684973 0.500000 O\n0.315027 0.315027 0.000000 O\n0.815026 0.184973 0.750000 O\n0.207331 0.792668 0.750000 F\n0.707331 0.707331 0.000000 F\n0.292669 0.292669 0.500000 F\n0.792668 0.207331 0.250000 F\n",
"nsites": 12,
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"elements": [
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"volume": 132.8470703948336,
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"formula_full": "V4 O4 F4",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
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"spacegroup": 92
},
{
"id": "jvasp-13769",
"created_at": "2022-09-04T14:37:00.991127Z",
"updated_at": "2022-09-04T14:37:00.991161Z",
"structure_string": "Yb4 Mn4 Si4\n1.0\n4.253048 -0.000000 0.000000\n-0.000000 6.964789 0.000000\n0.000000 0.000000 7.201749\nYb Mn Si\n4 4 4\ndirect\n0.750000 0.175934 0.503739 Yb\n0.250000 0.824066 0.496261 Yb\n0.750000 0.324066 0.003739 Yb\n0.250000 0.675934 -0.003739 Yb\n0.250000 0.063222 0.133332 Mn\n0.750000 0.936778 0.866668 Mn\n0.250000 0.436778 0.633332 Mn\n0.750000 0.563222 0.366668 Mn\n0.750000 0.887787 0.197175 Si\n0.250000 0.112213 0.802825 Si\n0.750000 0.612213 0.697175 Si\n0.250000 0.387787 0.302825 Si\n",
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],
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"volume": 213.3271980202685,
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"formula_full": "Yb4 Mn4 Si4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-10096",
"created_at": "2022-09-04T14:37:00.904280Z",
"updated_at": "2022-09-04T14:37:00.904311Z",
"structure_string": "Rb2 Pr2 Te8\n1.0\n6.989514 0.000000 0.000000\n0.000000 6.989514 -0.000000\n0.000000 0.000000 9.100749\nRb Pr Te\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.500000 Pr\n0.356373 0.856373 0.288330 Te\n0.143626 0.356373 0.288330 Te\n0.856373 0.643626 0.288330 Te\n0.356373 0.143626 0.711670 Te\n0.643626 0.856373 0.711670 Te\n0.643626 0.143626 0.288330 Te\n0.856373 0.356373 0.711670 Te\n0.143626 0.643626 0.711670 Te\n",
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"formula_full": "Rb2 Pr2 Te8",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-28968",
"created_at": "2022-09-04T14:36:54.964793Z",
"updated_at": "2022-09-04T14:36:54.964824Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404233 0.000000 0.000000\n-1.702116 2.948158 -0.000092\n0.000000 -0.001226 40.915441\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333396 0.666796 0.705908 Te\n0.666648 0.333296 0.421506 Te\n0.666686 0.333373 0.513705 Te\n0.333341 0.666686 0.613912 Te\n0.666679 0.333361 0.281365 Mo\n0.333281 0.666564 0.093929 W\n0.333331 0.666666 0.467607 W\n0.666700 0.333402 0.660034 W\n0.333357 0.666718 0.321660 Se\n0.333339 0.666682 0.241132 Se\n0.666599 0.333199 0.057226 S\n0.666628 0.333259 0.130765 S\n",
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},
{
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"created_at": "2022-09-04T14:36:55.747666Z",
"updated_at": "2022-09-04T14:36:55.747684Z",
"structure_string": "Si4 O8\n1.0\n4.668734 0.000003 1.817261\n2.334342 6.198965 0.908686\n0.085744 0.000061 6.685567\nSi O\n4 8\ndirect\n0.784280 0.353392 0.003703 Si\n0.212025 0.003702 0.646606 Si\n0.862334 0.996296 0.353394 Si\n0.141372 0.646611 0.996303 Si\n0.872600 0.544319 0.059616 O\n0.583085 0.940386 0.544318 O\n0.067779 0.059616 0.455687 O\n0.084427 0.786262 0.198774 O\n0.069457 0.213742 0.801223 O\n0.716796 0.198766 0.213738 O\n0.476532 0.455683 0.940386 O\n0.129299 0.801227 0.786263 O\n",
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},
{
"id": "jvasp-59607",
"created_at": "2022-09-04T14:37:00.753469Z",
"updated_at": "2022-09-04T14:37:00.753496Z",
"structure_string": "Y4 Mn4 Ge4\n1.0\n4.084184 -0.000000 0.000000\n-0.000000 7.048659 0.000000\n0.000000 0.000000 7.969415\nY Mn Ge\n4 4 4\ndirect\n0.250000 0.524573 0.182562 Y\n0.749999 0.475427 0.817438 Y\n0.250000 0.024573 0.317438 Y\n0.749999 0.975427 0.682562 Y\n0.749999 0.367844 0.445040 Mn\n0.250000 0.132156 0.945040 Mn\n0.749999 0.867844 0.054961 Mn\n0.250000 0.632156 0.554961 Mn\n0.250000 0.274079 0.617044 Ge\n0.749999 0.225921 0.117044 Ge\n0.250000 0.774079 0.882957 Ge\n0.749999 0.725921 0.382956 Ge\n",
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"formula_full": "Y4 Mn4 Ge4",
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"spacegroup": 62
}
]
}