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{
"id": "jvasp-42751",
"created_at": "2022-09-04T14:36:22.517441Z",
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"structure_string": "Li2 Co4 O4 F6\n1.0\n3.640392 0.000000 0.000000\n-1.820196 4.789608 0.000000\n-0.000000 0.000000 10.264304\nLi Co O F\n2 4 4 6\ndirect\n0.170087 0.340174 0.250000 Li\n0.829912 0.659826 0.750000 Li\n0.151978 0.303957 0.556704 Co\n0.151978 0.303957 0.943295 Co\n0.848021 0.696044 0.056705 Co\n0.848021 0.696044 0.443295 Co\n0.316548 0.633098 0.458685 O\n0.316548 0.633098 0.041315 O\n0.683451 0.366903 0.958685 O\n0.683451 0.366903 0.541314 O\n0.035272 0.070544 0.119781 F\n0.035272 0.070544 0.380219 F\n0.241208 0.482418 0.750000 F\n0.758791 0.517583 0.250000 F\n0.964727 0.929456 0.619781 F\n0.964727 0.929456 0.880218 F\n",
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{
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"structure_string": "Te4 Mo1 W2 S2\n1.0\n3.438960 0.000000 0.000000\n-1.719480 2.978245 0.000000\n0.000000 0.000000 21.154306\nTe Mo W S\n4 1 2 2\ndirect\n0.666685 0.333369 0.945705 Te\n0.666682 0.333363 0.571249 Te\n0.666682 0.333363 0.122716 Te\n0.666685 0.333369 0.748259 Te\n0.666616 0.333231 0.346982 Mo\n0.333346 0.666693 0.034153 W\n0.333346 0.666693 0.659812 W\n0.333282 0.666564 0.417468 S\n0.333282 0.666564 0.276497 S\n",
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{
"id": "jvasp-91246",
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"updated_at": "2022-09-04T14:36:14.619025Z",
"structure_string": "Zn4 P8 Pb4 O28\n1.0\n5.359748 0.000000 0.006153\n0.000000 8.327505 0.000000\n0.019718 0.000000 12.912677\nZn P Pb O\n4 8 4 28\ndirect\n0.169308 0.850620 0.894141 Zn\n0.830693 0.149379 0.105859 Zn\n0.669308 0.649379 0.394141 Zn\n0.330693 0.350621 0.605859 Zn\n0.750630 0.534309 0.162291 P\n0.678033 0.801085 0.018524 P\n0.178033 0.698915 0.518524 P\n0.749370 0.034309 0.337709 P\n0.249370 0.465691 0.837709 P\n0.250630 0.965691 0.662291 P\n0.321967 0.198915 0.981476 P\n0.821967 0.301085 0.481476 P\n0.790635 0.171564 0.779990 Pb\n0.290634 0.328436 0.279990 Pb\n0.209366 0.828435 0.220010 Pb\n0.709366 0.671564 0.720010 Pb\n0.396407 0.833136 0.022047 O\n0.103594 0.333136 0.477953 O\n0.603594 0.166863 0.977953 O\n0.896407 0.666863 0.522047 O\n0.720252 0.614068 0.048966 O\n0.779748 0.114069 0.451034 O\n0.021741 0.556947 0.195266 O\n0.796999 0.816656 0.910772 O\n0.478259 0.056948 0.304734 O\n0.978260 0.443052 0.804734 O\n0.521742 0.943052 0.695266 O\n0.672991 0.358783 0.151495 O\n0.827009 0.858782 0.348504 O\n0.327009 0.641217 0.848505 O\n0.172991 0.141217 0.651496 O\n0.566763 0.620356 0.235546 O\n0.220252 0.885931 0.548966 O\n0.933238 0.120357 0.264454 O\n0.066763 0.879643 0.735546 O\n0.817223 0.901152 0.100633 O\n0.682777 0.401152 0.399367 O\n0.182777 0.098848 0.899367 O\n0.317223 0.598847 0.600633 O\n0.296999 0.683343 0.410772 O\n0.203002 0.183344 0.089228 O\n0.703002 0.316656 0.589228 O\n0.433238 0.379643 0.764454 O\n0.279748 0.385931 0.951034 O\n",
"nsites": 44,
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{
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"updated_at": "2022-09-04T14:36:22.507753Z",
"structure_string": "Cu2 Si1 Ni1 S4\n1.0\n-4.771866 0.000000 0.138940\n0.174342 0.000000 -4.772338\n0.000000 -6.214343 0.000000\nCu Si Ni S\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.500001 0.500000 0.000000 Ni\n0.253465 0.253457 0.756601 S\n0.253465 0.253457 0.243398 S\n0.746536 0.746543 0.243398 S\n0.746536 0.746543 0.756601 S\n",
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{
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"created_at": "2022-09-04T14:36:31.638172Z",
"updated_at": "2022-09-04T14:36:31.638192Z",
"structure_string": "K2 Y1 Ag1 Br6\n1.0\n6.805918 -0.000000 3.929399\n2.268640 6.416681 3.929399\n-0.000000 -0.000000 7.858797\nK Y Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748462 0.251538 0.251538 Br\n0.251538 0.251538 0.748462 Br\n0.251538 0.748462 0.748462 Br\n0.251538 0.748462 0.251538 Br\n0.748462 0.251538 0.748462 Br\n0.748462 0.748462 0.251538 Br\n",
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{
"id": "jvasp-43100",
"created_at": "2022-09-04T14:36:22.483160Z",
"updated_at": "2022-09-04T14:36:22.483186Z",
"structure_string": "Li2 Cr3 Ni1 O8\n1.0\n5.785689 0.004027 0.002848\n2.896333 5.008541 0.002848\n2.896333 1.672199 4.721148\nLi Cr Ni O\n2 3 1 8\ndirect\n0.121207 0.121207 0.121207 Li\n0.498899 0.498899 0.498900 Li\n0.007483 0.498321 0.498321 Cr\n0.498320 0.007484 0.498321 Cr\n0.498320 0.498321 0.007484 Cr\n0.879516 0.879517 0.879518 Ni\n0.259484 0.259485 0.259485 O\n0.249611 0.249612 0.712977 O\n0.249611 0.712977 0.249612 O\n0.712976 0.249612 0.249612 O\n0.283922 0.749107 0.749108 O\n0.749106 0.283924 0.749108 O\n0.749106 0.749107 0.283924 O\n0.742424 0.742426 0.742426 O\n",
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"formula_full": "Li2 Cr3 Ni1 O8",
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{
"id": "jvasp-62190",
"created_at": "2022-09-04T14:36:22.468300Z",
"updated_at": "2022-09-04T14:36:22.468324Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n5.081556 -8.801513 -0.000000\n5.081556 8.801513 -0.000000\n-0.000000 -0.000000 10.483870\nK Na Al Sb\n12 6 2 8\ndirect\n0.415021 0.207511 0.541078 K\n0.792490 0.207511 0.541078 K\n0.792490 0.584980 0.541078 K\n0.584980 0.792490 0.041078 K\n0.207511 0.792490 0.041078 K\n0.207511 0.415021 0.041078 K\n0.207511 0.792490 0.458922 K\n0.584980 0.792490 0.458922 K\n0.207511 0.415021 0.458922 K\n0.792490 0.207511 0.958922 K\n0.415021 0.207511 0.958922 K\n0.792490 0.584980 0.958922 K\n0.115666 0.231332 0.750000 Na\n0.115667 0.884334 0.750000 Na\n0.768668 0.884335 0.750000 Na\n0.884334 0.115667 0.250000 Na\n0.231332 0.115666 0.250000 Na\n0.884335 0.768668 0.250000 Na\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.000000 0.000000 0.000000 Sb\n0.516995 0.033990 0.250000 Sb\n0.966010 0.483006 0.250000 Sb\n0.516995 0.483005 0.250000 Sb\n0.483006 0.966010 0.750000 Sb\n0.033990 0.516995 0.750000 Sb\n0.483005 0.516995 0.750000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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"formula_full": "K12 Na6 Al2 Sb8",
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{
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"updated_at": "2022-09-04T14:36:22.442052Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.860566 0.075221 0.200377\n-1.751131 5.745467 0.157286\n-1.291699 -1.431767 7.590332\nLi Mn P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 -0.000000 0.500000 Li\n0.654527 0.306420 0.786970 Mn\n0.345474 0.693580 0.213030 Mn\n0.195063 0.471201 0.795589 P\n0.582706 0.774587 0.672162 P\n0.417295 0.225413 0.327839 P\n0.804938 0.528799 0.204412 P\n0.384621 0.013950 0.188313 O\n0.268175 0.371738 0.241440 O\n0.695345 0.383987 0.354825 O\n0.050199 0.697206 0.299256 O\n0.644412 0.833601 0.498248 O\n0.355589 0.166399 0.501753 O\n0.615380 -0.013951 0.811687 O\n0.304656 0.616013 0.645176 O\n0.731826 0.628262 0.758561 O\n0.650126 0.689334 0.151280 O\n0.349875 0.310666 0.848721 O\n0.187063 0.649128 0.942950 O\n0.949802 0.302794 0.700744 O\n0.812938 0.350872 0.057051 O\n",
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{
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"created_at": "2022-09-04T14:36:34.752847Z",
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"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n0.000000 5.372503 -0.000236\n5.198097 0.000000 0.000000\n0.000000 0.000081 -7.433679\nPr Mg Ni O\n2 2 4 12\ndirect\n0.289959 0.990637 0.750000 Pr\n0.710040 0.490637 0.250001 Pr\n0.812555 0.529491 0.749999 Mg\n0.187444 0.029491 0.250002 Mg\n0.750487 0.002876 0.998495 Ni\n0.750490 0.002876 0.501506 Ni\n0.249509 0.502876 0.498494 Ni\n0.249512 0.502876 0.001506 Ni\n0.449687 0.193242 0.055352 O\n0.990175 0.265695 0.443041 O\n0.990178 0.265690 0.056960 O\n0.201019 0.427425 0.750001 O\n0.265142 0.628855 0.250000 O\n0.009822 0.765691 0.943041 O\n0.550311 0.693243 0.555351 O\n0.009825 0.765695 0.556959 O\n0.449688 0.193242 0.444650 O\n0.798980 0.927425 0.250000 O\n0.550312 0.693242 0.944649 O\n0.734857 0.128855 0.750001 O\n",
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{
"id": "jvasp-96089",
"created_at": "2022-09-04T14:36:22.384156Z",
"updated_at": "2022-09-04T14:36:22.384187Z",
"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
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{
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"created_at": "2022-09-04T14:36:09.939972Z",
"updated_at": "2022-09-04T14:36:09.939993Z",
"structure_string": "Ba2 Nd1 Ta1 O6\n1.0\n5.271790 -0.000072 3.052174\n1.748275 4.973459 3.052174\n-0.004219 -0.002989 6.154092\nBa Nd Ta O\n2 1 1 6\ndirect\n0.751325 0.751326 0.744291 Ba\n0.248674 0.248674 0.255708 Ba\n0.000000 0.000000 0.000000 Nd\n0.499999 0.500000 0.499999 Ta\n0.699532 0.234201 0.304545 O\n0.300466 0.765799 0.695454 O\n0.765798 0.300467 0.695454 O\n0.234200 0.699533 0.304545 O\n0.729685 0.729686 0.208654 O\n0.270314 0.270314 0.791345 O\n",
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"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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"volume": 345.9612102021075,
"volume_molar": 6.5107097041782485,
"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.5001751666666667,
"spacegroup": 62
}
]
}