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{
"id": "jvasp-26460",
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"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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{
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"created_at": "2022-09-04T14:38:02.053430Z",
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"structure_string": "Cd4 B8 Xe4 F40\n1.0\n0.000000 8.722806 -0.014290\n9.157830 0.000000 0.000000\n0.000000 -3.814853 -9.955305\nCd B Xe F\n4 8 4 40\ndirect\n0.654392 0.537310 0.362153 Cd\n0.154392 0.962689 0.362153 Cd\n0.845609 0.037310 0.637848 Cd\n0.345609 0.462689 0.637848 Cd\n0.475323 0.220887 0.423756 B\n0.524678 0.779113 0.576244 B\n0.709908 0.902663 0.288804 B\n0.975323 0.279113 0.423756 B\n0.790093 0.402663 0.711197 B\n0.290093 0.097337 0.711197 B\n0.209908 0.597337 0.288804 B\n0.024678 0.720887 0.576244 B\n0.652499 0.293097 0.048192 Xe\n0.347502 0.706903 0.951809 Xe\n0.152499 0.206903 0.048192 Xe\n0.847502 0.793097 0.951809 Xe\n0.273964 0.078447 0.574297 F\n0.409004 0.845752 0.463155 F\n0.356465 0.240900 0.750813 F\n0.112824 0.827935 0.532765 F\n0.365813 0.115354 0.343708 F\n0.369592 0.591463 0.278959 F\n0.051815 0.207449 0.344016 F\n0.865813 0.384646 0.343708 F\n0.391211 0.993733 0.793266 F\n0.643536 0.759100 0.249187 F\n0.229745 0.373427 0.957654 F\n0.551815 0.292550 0.344016 F\n0.590997 0.154248 0.536846 F\n0.270255 0.873427 0.042347 F\n0.608790 0.006267 0.206735 F\n0.887177 0.172064 0.467236 F\n0.226037 0.578447 0.425704 F\n0.909004 0.654248 0.463155 F\n0.072012 0.031520 0.143233 F\n0.948186 0.792550 0.655985 F\n0.130409 0.091463 0.721042 F\n0.108790 0.493733 0.206735 F\n0.572012 0.468480 0.143233 F\n0.869592 0.908537 0.278959 F\n0.427988 0.531520 0.856768 F\n0.612824 0.672064 0.532765 F\n0.143536 0.740900 0.249187 F\n0.448186 0.707449 0.655985 F\n0.726037 0.921553 0.425704 F\n0.927989 0.968480 0.856768 F\n0.770255 0.626573 0.042347 F\n0.891211 0.506267 0.793266 F\n0.387177 0.327935 0.467236 F\n0.773964 0.421553 0.574297 F\n0.729746 0.126573 0.957654 F\n0.134188 0.615354 0.656293 F\n0.856465 0.259100 0.750813 F\n0.630409 0.408537 0.721042 F\n0.634188 0.884646 0.656293 F\n0.090997 0.345752 0.536846 F\n",
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{
"id": "jvasp-45237",
"created_at": "2022-09-04T14:38:01.415540Z",
"updated_at": "2022-09-04T14:38:01.415570Z",
"structure_string": "Li1 Ti1 V3 O10\n1.0\n6.596422 0.045765 0.121048\n0.045765 6.596422 -0.121048\n0.083620 -0.083620 4.516637\nLi Ti V O\n1 1 3 10\ndirect\n0.499252 0.999251 -0.000000 Li\n0.751373 0.251373 0.500001 Ti\n0.250319 0.750319 0.500000 V\n0.252408 0.250217 0.624384 V\n0.750218 0.752408 0.375617 V\n0.031627 0.759046 0.300540 O\n0.273772 0.224040 0.265135 O\n0.259047 0.531627 0.699460 O\n0.260324 0.959955 0.739122 O\n0.459956 0.760324 0.260878 O\n0.524215 0.235999 0.742585 O\n0.735998 0.024216 0.257417 O\n0.743701 0.483757 0.286932 O\n0.724039 0.773772 0.734866 O\n0.983757 0.243701 0.713069 O\n",
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{
"id": "jvasp-16859",
"created_at": "2022-09-04T14:38:02.033842Z",
"updated_at": "2022-09-04T14:38:02.033861Z",
"structure_string": "Zn1 Cu2 Ge1 Te4\n1.0\n5.557773 -0.000000 -2.495567\n-1.120566 5.443636 -2.495567\n-0.008922 -0.010946 7.416658\nZn Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.249999 0.750000 0.500000 Cu\n0.749999 0.250000 0.499999 Cu\n0.499999 0.500000 -0.000001 Ge\n0.382957 0.382958 0.266127 Te\n0.116830 0.617042 0.733873 Te\n0.617042 0.116830 0.733872 Te\n0.883169 0.883170 0.266126 Te\n",
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{
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"created_at": "2022-09-04T14:37:38.390786Z",
"updated_at": "2022-09-04T14:37:38.390807Z",
"structure_string": "Na8 P4 H4 O12\n1.0\n0.000000 5.000854 0.006281\n6.948543 0.000000 0.000000\n0.000000 -4.609885 -9.740305\nNa P H O\n8 4 4 12\ndirect\n0.525388 0.936768 0.254787 Na\n0.474612 0.436768 0.245213 Na\n0.880840 0.692254 0.105358 Na\n0.119160 0.192254 0.394643 Na\n0.474613 0.063232 0.745214 Na\n0.119161 0.307746 0.894643 Na\n0.880841 0.807745 0.605358 Na\n0.525388 0.563231 0.754787 Na\n0.242488 0.736553 0.426750 P\n0.757512 0.236553 0.073251 P\n0.757513 0.263447 0.573251 P\n0.242489 0.763446 0.926750 P\n0.924869 0.432669 0.585936 H\n0.924868 0.067331 0.085936 H\n0.075133 0.932669 0.914065 H\n0.075132 0.567331 0.414065 H\n0.962855 0.125458 0.686483 O\n0.328704 0.688659 0.073921 O\n0.037146 0.625458 0.813518 O\n0.328704 0.811340 0.573921 O\n0.514409 0.683282 0.402598 O\n0.671297 0.311341 0.926080 O\n0.037145 0.874541 0.313518 O\n0.485592 0.316717 0.597403 O\n0.962855 0.374541 0.186482 O\n0.671296 0.188659 0.426079 O\n0.485591 0.183283 0.097403 O\n0.514409 0.816717 0.902598 O\n",
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{
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"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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{
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"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
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"volume": 284.7737710207896,
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
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"spacegroup": 60
},
{
"id": "jvasp-28551",
"created_at": "2022-09-04T14:37:54.261050Z",
"updated_at": "2022-09-04T14:37:54.261075Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n3.306839 0.000002 0.000000\n-1.653418 2.860918 -0.129081\n0.000003 -1.030048 19.832824\nTe Mo W S\n2 2 1 4\ndirect\n0.523006 0.046013 0.918178 Te\n0.588301 0.176601 0.112514 Te\n0.222297 0.444595 0.015278 Mo\n0.670586 0.341174 0.356999 Mo\n0.440417 0.880836 0.668629 W\n0.363242 0.726487 0.434364 S\n0.747619 0.495238 0.590832 S\n0.799879 0.599759 0.746457 S\n0.311247 0.622495 0.279589 S\n",
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"volume": 187.19070940542562,
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"formula_full": "Te2 Mo2 W1 S4",
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{
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"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-25603",
"created_at": "2022-09-04T14:37:39.775636Z",
"updated_at": "2022-09-04T14:37:39.775665Z",
"structure_string": "Ba2 Cu2 Te4 O14\n1.0\n5.557823 0.000000 0.000000\n0.000000 6.608996 -3.090345\n0.000000 0.006773 8.626642\nBa Cu Te O\n2 2 4 14\ndirect\n0.250000 0.216614 0.416675 Ba\n0.750000 0.799938 0.583325 Ba\n0.250000 0.633584 0.269270 Cu\n0.750000 0.364314 0.730730 Cu\n0.750000 0.326139 0.155965 Te\n0.750000 0.822430 0.141866 Te\n0.250000 0.680564 0.858135 Te\n0.250000 0.170175 0.844035 Te\n0.497831 0.162566 0.683583 O\n0.993149 0.548274 0.707460 O\n0.506850 0.548274 0.707460 O\n0.750000 0.141764 0.271491 O\n0.006851 0.840815 0.292541 O\n0.493149 0.840815 0.292541 O\n0.502168 0.478984 0.316418 O\n0.500000 0.135049 0.000000 O\n0.750000 0.498718 0.035208 O\n0.250000 0.870273 0.728509 O\n0.997831 0.478984 0.316418 O\n0.250000 0.463512 0.964793 O\n0.002168 0.162566 0.683583 O\n0.000000 0.135049 0.000000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Te",
"O"
],
"chemical_system": "Ba-Cu-O-Te",
"density": 5.951667275350713,
"density_atomic": 0.06940348759051228,
"volume": 316.98695215148643,
"volume_molar": 8.677000204271073,
"formula_full": "Ba2 Cu2 Te4 O14",
"formula_reduced": "BaCuTe2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 1.8473214957575756,
"spacegroup": 40
}
]
}