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{
"id": "jvasp-117436",
"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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{
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"structure_string": "Ga1 Cu1 Te2\n1.0\n4.049973 -0.000000 0.000000\n0.000000 4.049973 0.000000\n-0.000000 0.000000 5.681698\nGa Cu Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 -0.000000 Te\n",
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"elements": [
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},
{
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"created_at": "2022-09-04T14:38:27.447383Z",
"updated_at": "2022-09-04T14:38:27.447407Z",
"structure_string": "Pr2 Ge2\n1.0\n4.117119 -0.000000 -0.000000\n-0.000000 4.175655 -1.683356\n-0.000000 0.003642 6.029683\nPr Ge\n2 2\ndirect\n0.750000 0.361724 0.723447 Pr\n0.250000 0.638277 0.276552 Pr\n0.750000 0.081533 0.163065 Ge\n0.250000 0.918468 0.836934 Ge\n",
"nsites": 4,
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"elements": [
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"density": 6.839992770811164,
"density_atomic": 0.038578180820479285,
"volume": 103.68555268621152,
"volume_molar": 15.610224826369048,
"formula_full": "Pr2 Ge2",
"formula_reduced": "PrGe",
"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-109334",
"created_at": "2022-09-04T14:38:27.443587Z",
"updated_at": "2022-09-04T14:38:27.443613Z",
"structure_string": "Nd1 Ga2 Cu2\n1.0\n3.881484 -0.017962 -4.540888\n-0.542474 3.843431 -4.540888\n0.015678 0.017962 5.973720\nNd Ga Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Ga\n0.250001 0.750000 0.500000 Ga\n0.383417 0.383417 -0.000000 Cu\n0.616583 0.616583 -0.000000 Cu\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.604860679901986,
"density_atomic": 0.055744609633363015,
"volume": 89.69477107984827,
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"formula_full": "Nd1 Ga2 Cu2",
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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",
"nsites": 24,
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"elements": [
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"V",
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],
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"density_atomic": 0.09879045073671425,
"volume": 242.9384603574918,
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"formula_full": "Li4 V4 O4 F12",
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{
"id": "jvasp-46433",
"created_at": "2022-09-04T14:38:27.434442Z",
"updated_at": "2022-09-04T14:38:27.434463Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n1.453845 0.839378 4.754534\n5.815128 -0.000624 0.000190\n-2.908105 5.036973 0.000002\nLi Al Cr O\n4 1 3 8\ndirect\n0.997912 0.999611 0.499805 Li\n0.002087 0.000391 0.000196 Li\n-0.000000 0.500001 0.498410 Li\n0.000000 0.500000 0.001590 Li\n0.500000 0.500001 0.250001 Al\n0.499999 0.000001 0.750000 Cr\n0.500000 0.000001 0.250000 Cr\n0.499999 0.500001 0.750000 Cr\n0.273178 0.242169 0.621083 O\n0.722623 0.264241 0.889846 O\n0.278576 0.250902 0.125450 O\n0.722623 0.264239 0.374393 O\n0.277376 0.735762 0.610154 O\n0.726821 0.757834 0.878917 O\n0.277376 0.735762 0.125608 O\n0.721423 0.749100 0.374551 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"O"
],
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"density": 4.039218911513381,
"density_atomic": 0.11489889360312404,
"volume": 139.25286395938775,
"volume_molar": 5.241252174978524,
"formula_full": "Li4 Al1 Cr3 O8",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-21093",
"created_at": "2022-09-04T14:38:27.433988Z",
"updated_at": "2022-09-04T14:38:27.434007Z",
"structure_string": "Tm2 P2 O8\n1.0\n5.456153 0.011454 -1.579885\n-3.078902 4.504454 -1.579885\n-0.006029 -0.011454 5.680282\nTm P O\n2 2 8\ndirect\n0.125000 0.874999 0.249999 Tm\n0.874999 0.125000 0.749999 Tm\n0.375000 0.625000 0.749999 P\n0.624999 0.374999 0.249999 P\n0.787021 0.360100 0.073077 O\n0.713944 0.787022 0.926919 O\n0.360101 0.787022 0.573078 O\n0.787022 0.713943 0.426920 O\n0.286056 0.212977 0.073078 O\n0.212978 0.639899 0.926920 O\n0.212978 0.286056 0.573079 O\n0.639898 0.212977 0.426921 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.277973832508314,
"density_atomic": 0.0859553858605766,
"volume": 139.60730767312853,
"volume_molar": 7.006123816101734,
"formula_full": "Tm2 P2 O8",
"formula_reduced": "TmPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 141
},
{
"id": "jvasp-41082",
"created_at": "2022-09-04T14:38:27.432225Z",
"updated_at": "2022-09-04T14:38:27.432242Z",
"structure_string": "Li1 Ac1 Te2\n1.0\n-0.000000 3.956062 3.956062\n3.956062 0.000000 3.956062\n3.956062 3.956062 -0.000000\nLi Ac Te\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Li\n0.250000 0.250000 0.250000 Ac\n0.499999 0.499999 0.499999 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"Ac",
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],
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"density": 6.559396759773068,
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"volume": 123.82811549943368,
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"formula_full": "Li1 Ac1 Te2",
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},
{
"id": "jvasp-17607",
"created_at": "2022-09-04T14:38:27.430789Z",
"updated_at": "2022-09-04T14:38:27.430811Z",
"structure_string": "Pu3 Al1\n1.0\n4.462943 0.000000 -0.000000\n-0.000000 4.462943 -0.000000\n-0.000000 -0.000000 4.191077\nPu Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Pu\n0.000000 0.500000 0.500000 Pu\n0.500000 0.000000 0.500000 Pu\n0.000000 0.000000 0.000000 Al\n",
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],
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},
{
"id": "jvasp-117431",
"created_at": "2022-09-04T14:38:27.429893Z",
"updated_at": "2022-09-04T14:38:27.429909Z",
"structure_string": "Mn4 F14\n1.0\n5.084632 -0.109924 1.227543\n0.086646 5.552387 1.846779\n-0.116382 -0.214393 8.425604\nMn F\n4 14\ndirect\n0.288961 0.043256 0.172857 Mn\n0.779368 0.791134 0.312105 Mn\n0.220632 0.208867 0.687893 Mn\n0.711040 0.956746 0.827142 Mn\n0.075871 0.888664 0.754261 F\n0.869358 0.257466 0.798248 F\n0.317353 0.494803 0.666138 F\n0.864847 0.732034 0.507755 F\n0.553512 0.102667 0.619145 F\n0.446488 0.897335 0.380854 F\n0.682648 0.505199 0.333861 F\n0.332524 0.096070 0.908598 F\n0.130643 0.742536 0.201751 F\n0.924129 0.111338 0.245737 F\n0.667476 0.903931 0.091401 F\n0.404727 0.325815 0.140003 F\n0.135154 0.267967 0.492244 F\n0.595274 0.674187 0.859995 F\n",
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"volume": 240.75784240885616,
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"formula_full": "Mn4 F14",
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{
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"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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],
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"volume": 458.6765425217119,
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"formula_full": "Ca2 Mg5 Si8 O22 F2",
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{
"id": "jvasp-108944",
"created_at": "2022-09-04T14:38:27.402894Z",
"updated_at": "2022-09-04T14:38:27.402922Z",
"structure_string": "Cr2 Fe2 Ge4\n1.0\n4.688173 -0.000000 0.000000\n0.000000 4.731466 0.000368\n-0.000000 -0.006772 4.727188\nCr Fe Ge\n2 2 4\ndirect\n0.635058 0.627119 0.892441 Cr\n0.135058 0.372882 0.107560 Cr\n0.365710 0.862293 0.381611 Fe\n0.865710 0.137708 0.618390 Fe\n0.342018 0.337866 0.587087 Ge\n0.842018 0.662135 0.412914 Ge\n0.657213 0.152262 0.096517 Ge\n0.157213 0.847739 0.903484 Ge\n",
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],
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"volume": 104.85817044013199,
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"formula_full": "Cr2 Fe2 Ge4",
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"formula_anonymous": "ABC2",
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"spacegroup": 4
}
]
}