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{
"id": "jvasp-44592",
"created_at": "2022-09-04T14:38:32.775601Z",
"updated_at": "2022-09-04T14:38:32.775615Z",
"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689920 0.000025 0.000029\n-2.844938 4.927577 -0.000058\n0.000064 -0.000111 9.206595\nLi Ti Co O\n4 2 6 16\ndirect\n0.333346 0.666695 0.893110 Li\n-0.000075 -0.000076 0.997995 Li\n0.000074 -0.000004 0.497995 Li\n0.666653 0.333348 0.393110 Li\n0.333381 0.666695 0.495460 Ti\n0.666619 0.333315 0.995460 Ti\n0.830168 0.169929 0.715017 Co\n0.830160 0.660268 0.715023 Co\n0.339819 0.169931 0.715017 Co\n0.169832 0.339760 0.215017 Co\n0.169840 0.830107 0.215023 Co\n0.660181 0.830113 0.215017 Co\n0.328967 0.164490 0.099886 O\n0.835435 0.670950 0.099909 O\n0.666721 0.333370 0.609499 O\n0.518425 0.036809 0.835254 O\n0.518425 0.481664 0.835266 O\n0.671033 0.835523 0.599885 O\n0.481574 0.518384 0.335254 O\n0.036753 0.518400 0.335271 O\n0.164561 0.329056 0.599894 O\n0.000048 0.000049 0.807315 O\n-0.000048 0.000001 0.307315 O\n0.333279 0.666648 0.109499 O\n0.963246 0.481648 0.835271 O\n0.164565 0.835514 0.599909 O\n0.481575 0.963239 0.335266 O\n0.835439 0.164496 0.099894 O\n",
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"structure_string": "Nd1 P3 H6 O12\n1.0\n6.578574 0.000000 0.000000\n-3.289288 5.697212 0.000000\n-0.000000 -0.000000 6.162451\nNd P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.283014 0.382139 0.500000 P\n0.617860 0.900874 0.500000 P\n0.099125 0.716986 0.500000 P\n0.966826 0.458887 0.125537 H\n0.541112 0.507940 0.125537 H\n0.492060 0.033173 0.125537 H\n0.966826 0.458887 0.874463 H\n0.541112 0.507940 0.874463 H\n0.492060 0.033173 0.874463 H\n0.981695 0.375564 -0.000000 O\n-0.005855 0.732130 0.710342 O\n0.737984 0.005855 0.710342 O\n0.267869 0.262015 0.710342 O\n-0.005855 0.732130 0.289658 O\n0.093702 0.469209 0.500000 O\n0.267869 0.262015 0.289658 O\n0.375506 0.906297 0.500000 O\n0.530791 0.624493 0.500000 O\n0.624435 0.606132 -0.000000 O\n0.737984 0.005855 0.289658 O\n0.393868 0.018304 -0.000000 O\n",
"nsites": 22,
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{
"id": "jvasp-112160",
"created_at": "2022-09-04T14:38:43.707408Z",
"updated_at": "2022-09-04T14:38:43.707432Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.785697 -0.145322 -0.525944\n-1.443890 4.375311 -0.749995\n-0.856865 0.269221 9.764484\nHf H C O\n1 8 6 4\ndirect\n0.704136 0.815390 0.686867 Hf\n0.175984 0.364388 0.074008 H\n0.514454 0.187042 0.094061 H\n0.720758 0.890896 0.140179 H\n0.051868 0.704968 0.166242 H\n0.483132 0.207459 0.326333 H\n-0.009255 0.337515 0.373409 H\n0.000395 0.887542 0.397813 H\n0.498754 0.744593 0.343258 H\n0.471058 0.399254 0.068929 C\n0.763823 0.685082 0.174306 C\n0.751123 0.693506 0.329872 C\n0.745029 0.426340 0.543040 C\n0.744512 0.401305 0.386744 C\n0.467551 0.395310 0.914346 C\n0.681749 0.634009 0.880439 O\n0.681218 0.139321 0.581134 O\n0.111198 0.644416 0.636749 O\n0.259891 0.148386 0.824277 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Hf1 H8 C6 O4",
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},
{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
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],
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"formula_full": "Na4 Mn4 As4 O16",
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{
"id": "jvasp-116544",
"created_at": "2022-09-04T14:38:42.029259Z",
"updated_at": "2022-09-04T14:38:42.029279Z",
"structure_string": "Sr3 Li6 Si3 O12\n1.0\n5.036270 -0.000000 0.000000\n-2.518135 4.361538 0.000000\n-0.000000 -0.000000 12.486220\nSr Li Si O\n3 6 3 12\ndirect\n0.416019 0.000000 0.833333 Sr\n0.583981 0.583981 0.500000 Sr\n0.000000 0.416019 0.166667 Sr\n0.663436 0.591506 0.745896 Li\n0.928071 0.336565 0.412562 Li\n0.408494 0.071930 0.079229 Li\n0.336566 0.928071 0.587438 Li\n0.591506 0.663436 0.254104 Li\n0.071930 0.408495 0.920771 Li\n0.721523 0.721523 -0.000000 Si\n0.000000 0.278478 0.666667 Si\n0.278477 0.000000 0.333333 Si\n0.761055 0.068868 0.003418 O\n0.547927 0.512266 0.106813 O\n0.964341 0.452074 0.773480 O\n0.487735 0.035660 0.440146 O\n0.452075 0.964341 0.226520 O\n0.512266 0.547927 0.893188 O\n0.035660 0.487735 0.559855 O\n0.068869 0.761055 0.996582 O\n0.692188 0.931133 0.663248 O\n0.238946 0.307813 0.329915 O\n0.931133 0.692187 0.336752 O\n0.307813 0.238945 0.670085 O\n",
"nsites": 24,
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"formula_full": "Sr3 Li6 Si3 O12",
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},
{
"id": "jvasp-112736",
"created_at": "2022-09-04T14:38:42.035505Z",
"updated_at": "2022-09-04T14:38:42.035534Z",
"structure_string": "La3 Mg2 Ti1 S8\n1.0\n6.982096 -0.000120 4.031591\n2.327863 6.425085 4.030823\n-0.000461 0.000202 8.061957\nLa Mg Ti S\n3 2 1 8\ndirect\n0.499999 0.500010 0.499992 La\n0.500002 0.499992 -0.000001 La\n0.999997 0.499998 0.500004 La\n0.874876 0.875436 0.874849 Mg\n0.125129 0.124564 0.125150 Mg\n0.500004 -0.000001 0.500005 Ti\n0.729569 0.778549 0.729606 S\n0.270422 0.221459 0.737721 S\n0.250632 0.748045 0.250662 S\n0.737705 0.221412 0.270436 S\n0.749361 0.251956 0.749325 S\n0.262298 0.778588 0.729565 S\n0.270428 0.221443 0.270405 S\n0.729583 0.778547 0.262278 S\n",
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{
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"created_at": "2022-09-04T14:38:32.770188Z",
"updated_at": "2022-09-04T14:38:32.770223Z",
"structure_string": "Rb4 H4 C4 O10\n1.0\n-4.561206 -3.281658 -0.032820\n4.561206 -3.281658 0.032820\n1.156834 3.281658 10.387723\nRb H C O\n4 4 4 10\ndirect\n0.164722 0.307145 0.135284 Rb\n0.671862 0.029437 0.364715 Rb\n0.328140 0.970563 0.635284 Rb\n0.835279 0.692855 0.864715 Rb\n0.751766 0.633923 0.191505 H\n0.942419 0.560261 0.308496 H\n0.057581 0.439737 0.691504 H\n0.248233 0.366076 0.808496 H\n0.499831 0.090146 0.948289 C\n0.641857 0.551540 0.551711 C\n0.500172 0.909854 0.051712 C\n0.358142 0.448458 0.448289 C\n0.698059 0.158361 0.908344 O\n0.704328 0.849553 0.088739 O\n0.301942 0.841639 0.091656 O\n0.757310 0.507309 0.250000 O\n0.249984 0.210286 0.408345 O\n0.260815 0.615588 0.411261 O\n0.739184 0.384411 0.588739 O\n0.750019 0.789715 0.591656 O\n0.242691 0.492691 0.750000 O\n0.295672 0.150446 0.911261 O\n",
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{
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"created_at": "2022-09-04T14:38:42.038358Z",
"updated_at": "2022-09-04T14:38:42.038390Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n5.587465 -0.014350 -0.122896\n-2.644811 4.979968 0.049184\n-0.088294 -0.024242 5.173237\nLi V O F\n4 2 2 6\ndirect\n0.349498 0.979527 0.761447 Li\n0.055916 0.664488 0.285550 Li\n0.940616 0.333609 0.741507 Li\n0.649953 0.064653 0.233940 Li\n0.613004 0.612603 0.744728 V\n0.349016 0.351039 0.252567 V\n0.297794 0.479602 0.928533 O\n0.534713 0.298028 0.547554 O\n0.721240 -0.007771 0.889506 F\n0.998771 0.271475 0.390632 F\n0.477748 0.732467 0.418281 F\n0.738093 0.480569 0.071534 F\n0.005175 0.750276 0.619737 F\n0.268473 0.989440 0.114478 F\n",
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{
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"created_at": "2022-09-04T14:38:43.739093Z",
"updated_at": "2022-09-04T14:38:43.739112Z",
"structure_string": "H18 C24 N2 O2\n1.0\n3.824328 0.038724 0.019290\n1.388310 8.141284 0.511261\n-0.092391 0.072299 13.002538\nH C N O\n18 24 2 2\ndirect\n0.012954 0.005161 0.953674 H\n0.534607 0.233140 0.333097 H\n0.034606 0.233141 0.833097 H\n0.308181 0.445804 0.746139 H\n0.767507 0.720224 0.511959 H\n0.267505 0.720224 0.011959 H\n0.002527 0.221543 0.420300 H\n0.502527 0.221543 0.920301 H\n0.022523 0.938634 0.160420 H\n0.808181 0.445804 0.246139 H\n0.967947 0.059962 0.586441 H\n0.467947 0.059963 0.086441 H\n0.276131 0.651860 0.219662 H\n0.776131 0.651860 0.719662 H\n0.332221 0.608454 0.580403 H\n0.832220 0.608454 0.080403 H\n0.512955 0.005161 0.453674 H\n0.522523 0.938634 0.660420 H\n0.632666 0.242804 0.178289 C\n0.132666 0.242805 0.678289 C\n0.182773 0.928792 0.901904 C\n0.682774 0.928792 0.401904 C\n0.748656 0.489364 0.081482 C\n0.734650 0.397854 0.174691 C\n0.326783 0.767064 0.935115 C\n0.826784 0.767064 0.435115 C\n0.234650 0.397854 0.674691 C\n0.040526 0.667085 0.369065 C\n0.248656 0.489364 0.581483 C\n0.540525 0.667084 0.869065 C\n0.605481 0.730152 0.770157 C\n0.661758 0.425428 0.990020 C\n0.746305 0.994466 0.302714 C\n0.246304 0.994467 0.802715 C\n0.051284 0.179175 0.585652 C\n0.551284 0.179174 0.085652 C\n0.105481 0.730152 0.270157 C\n0.065876 0.270300 0.492409 C\n0.565875 0.270300 0.992410 C\n0.960867 0.891552 0.237101 C\n0.460867 0.891552 0.737101 C\n0.161759 0.425428 0.490020 C\n0.600231 0.158955 0.274322 N\n0.100230 0.158955 0.774322 N\n0.693236 0.502148 0.892532 O\n0.193237 0.502148 0.392532 O\n",
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{
"id": "jvasp-111911",
"created_at": "2022-09-04T14:38:42.489695Z",
"updated_at": "2022-09-04T14:38:42.489729Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.923777 -0.004587 0.328327\n2.053014 4.475347 0.328327\n0.017726 0.011359 7.827700\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mo\n0.369920 0.369920 0.290118 P\n0.630081 0.630080 0.709883 P\n0.285457 0.762146 0.687474 O\n0.686190 0.686189 0.890059 O\n0.714543 0.237854 0.312527 O\n0.235499 0.235498 0.438424 O\n0.764502 0.764502 0.561577 O\n0.237854 0.714543 0.312527 O\n0.313811 0.313811 0.109941 O\n0.762147 0.285457 0.687474 O\n",
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{
"id": "jvasp-119356",
"created_at": "2022-09-04T14:38:31.294292Z",
"updated_at": "2022-09-04T14:38:31.294318Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n5.033085 0.002348 -0.000043\n1.675920 4.754802 -2.905766\n0.000059 -0.000040 5.811508\nLi Al Cr O\n4 1 3 8\ndirect\n0.000002 -0.000002 0.000004 Li\n-0.000003 0.000002 0.500006 Li\n0.503922 -0.001151 0.249389 Li\n0.496075 0.001152 0.750542 Li\n0.000001 0.499999 0.500005 Al\n0.499999 0.500000 0.251838 Cr\n0.000001 0.500000 0.000011 Cr\n0.499999 0.500000 0.748167 Cr\n0.752141 0.277179 0.388592 O\n0.247858 0.722820 0.611413 O\n0.259058 0.725277 0.112639 O\n0.740942 0.274723 0.887361 O\n0.235759 0.277594 0.630809 O\n0.235760 0.277592 0.146798 O\n0.764241 0.722407 0.853217 O\n0.764239 0.722407 0.369207 O\n",
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{
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"created_at": "2022-09-04T14:38:36.328192Z",
"updated_at": "2022-09-04T14:38:36.328212Z",
"structure_string": "K8 Na4 In4 Sb8\n1.0\n7.022898 -0.000000 -0.000000\n0.000000 10.708398 -1.663289\n-0.000000 0.012551 10.836798\nK Na In Sb\n8 4 4 8\ndirect\n0.750000 0.422939 0.077061 K\n0.250000 0.077061 0.422939 K\n0.250000 0.577061 0.922939 K\n0.750000 0.922939 0.577061 K\n0.778034 0.326856 0.673144 K\n0.278034 0.173144 0.826856 K\n0.221966 0.673144 0.326856 K\n0.721966 0.826856 0.173144 K\n0.000000 0.618830 0.618830 Na\n0.500000 0.881170 0.881170 Na\n0.000000 0.381170 0.381170 Na\n0.500000 0.118830 0.118830 Na\n0.000000 0.132396 0.132396 In\n0.500000 0.367604 0.367604 In\n0.000000 0.867604 0.867604 In\n0.500000 0.632396 0.632396 In\n0.208833 0.892928 0.107072 Sb\n0.750000 0.642186 0.857814 Sb\n0.250000 0.857814 0.642186 Sb\n0.250000 0.357813 0.142187 Sb\n0.750000 0.142187 0.357813 Sb\n0.791167 0.107072 0.892928 Sb\n0.291167 0.392928 0.607072 Sb\n0.708833 0.607072 0.392928 Sb\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Na",
"In",
"Sb"
],
"chemical_system": "In-K-Na-Sb",
"density": 3.744533088632897,
"density_atomic": 0.029443625002978688,
"volume": 815.1170244007666,
"volume_molar": 20.453122736724048,
"formula_full": "K8 Na4 In4 Sb8",
"formula_reduced": "K2NaInSb2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
}
]
}