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{
"id": "jvasp-119451",
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"structure_string": "Tm16 Mg4 Co4\n1.0\n8.117080 -0.000000 4.686398\n2.705693 7.652856 4.686398\n-0.000000 -0.000000 9.372796\nTm Mg Co\n16 4 4\ndirect\n0.343834 0.343835 0.343835 Tm\n0.936708 0.936709 0.563292 Tm\n0.563291 0.563292 0.936709 Tm\n0.936708 0.563292 0.936709 Tm\n0.563291 0.936709 0.563292 Tm\n0.936708 0.563292 0.563292 Tm\n0.813561 0.813562 0.186439 Tm\n0.186439 0.186439 0.813562 Tm\n0.563291 0.936709 0.936709 Tm\n0.186438 0.813562 0.186439 Tm\n0.186438 0.813562 0.813562 Tm\n0.813561 0.186439 0.186439 Tm\n0.968497 0.343835 0.343835 Tm\n0.343834 0.968498 0.343835 Tm\n0.343834 0.343835 0.968498 Tm\n0.813561 0.186439 0.813562 Tm\n0.579534 0.579535 0.579535 Mg\n0.579534 0.579535 0.261395 Mg\n0.579535 0.261395 0.579535 Mg\n0.261394 0.579535 0.579535 Mg\n0.140412 0.578763 0.140413 Co\n0.140412 0.140412 0.140413 Co\n0.140412 0.140412 0.578763 Co\n0.578763 0.140412 0.140413 Co\n",
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{
"id": "jvasp-120593",
"created_at": "2022-09-04T14:38:52.889466Z",
"updated_at": "2022-09-04T14:38:52.889488Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n7.186862 0.000000 0.000000\n-0.000000 5.122457 1.783193\n-0.000000 0.565291 8.699438\nLi V O F\n4 4 4 12\ndirect\n0.440297 0.703292 0.862826 Li\n0.059703 0.703292 0.362826 Li\n0.940297 0.296708 0.637174 Li\n0.559703 0.296709 0.137174 Li\n0.647899 0.844112 0.539351 V\n0.852101 0.844112 0.039351 V\n0.147899 0.155888 0.960649 V\n0.352101 0.155888 0.460648 V\n0.479860 0.025919 0.642040 O\n0.020140 0.025919 0.142040 O\n0.979860 0.974081 0.857960 O\n0.520140 0.974081 0.357960 O\n0.827766 0.078219 0.538851 F\n0.327766 0.921781 0.961149 F\n0.172234 0.921781 0.461149 F\n0.555744 0.538061 0.699841 F\n0.831066 0.631540 0.490685 F\n0.331066 0.368460 0.009315 F\n0.055744 0.461939 0.800159 F\n0.944256 0.538062 0.199841 F\n0.668933 0.631540 -0.009315 F\n0.168933 0.368460 0.509315 F\n0.444256 0.461939 0.300159 F\n0.672234 0.078220 0.038851 F\n",
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{
"id": "jvasp-119436",
"created_at": "2022-09-04T14:38:49.711765Z",
"updated_at": "2022-09-04T14:38:49.711785Z",
"structure_string": "U4 Mn4 B16\n1.0\n3.462695 -0.000000 0.000000\n0.000000 5.840725 0.000000\n0.000000 -0.000000 11.320843\nU Mn B\n4 4 16\ndirect\n-0.000000 0.626542 0.349509 U\n-0.000000 0.373459 0.650491 U\n-0.000000 0.126541 0.150491 U\n-0.000000 0.873459 0.849509 U\n-0.000000 0.635602 0.091283 Mn\n-0.000000 0.364398 0.908717 Mn\n-0.000000 0.135602 0.408717 Mn\n-0.000000 0.864399 0.591283 Mn\n0.500001 0.026112 0.691129 B\n0.500001 0.973889 0.308870 B\n0.500001 0.613108 0.954192 B\n0.500001 0.386893 0.045808 B\n0.500001 0.113108 0.545808 B\n0.500001 0.886893 0.454192 B\n0.500001 0.636010 0.533186 B\n0.500001 0.716041 0.686751 B\n0.500001 0.136010 0.966813 B\n0.500001 0.863991 0.033186 B\n0.500001 0.473889 0.191129 B\n0.500001 0.283959 0.313248 B\n0.500001 0.216041 0.813248 B\n0.500001 0.783960 0.186751 B\n0.500001 0.363991 0.466814 B\n0.500001 0.526112 0.808870 B\n",
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{
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"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
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{
"id": "jvasp-118998",
"created_at": "2022-09-04T14:38:49.775448Z",
"updated_at": "2022-09-04T14:38:49.775472Z",
"structure_string": "Na4 Bi2 B2 As2 O14\n1.0\n7.175540 -0.000000 0.000000\n0.000000 5.425245 0.007167\n-0.000000 -0.169706 9.562704\nNa Bi B As O\n4 2 2 2 14\ndirect\n0.499036 0.266262 0.793079 Na\n0.000964 0.266262 0.793079 Na\n0.500964 0.733738 0.206920 Na\n-0.000964 0.733738 0.206920 Na\n0.750000 0.805280 0.629827 Bi\n0.250000 0.194720 0.370172 Bi\n0.750000 0.772740 0.912260 B\n0.250000 0.227260 0.087740 B\n0.250000 0.730687 0.603092 As\n0.750000 0.269313 0.396908 As\n0.250000 0.442639 0.168968 O\n0.939757 0.120976 0.324896 O\n0.560243 0.120976 0.324896 O\n0.250000 0.778267 0.421869 O\n0.750000 0.579667 0.371325 O\n0.250000 0.420333 0.628675 O\n0.750000 0.992478 0.842632 O\n0.439757 0.879024 0.675104 O\n0.060243 0.879024 0.675104 O\n0.750000 0.557361 0.831032 O\n0.250000 0.007522 0.157368 O\n0.250000 0.256437 0.947321 O\n0.750000 0.221733 0.578131 O\n0.750000 0.743563 0.052679 O\n",
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{
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"created_at": "2022-09-04T14:38:49.871318Z",
"updated_at": "2022-09-04T14:38:49.871340Z",
"structure_string": "Mn3 Fe1 P4 O16\n1.0\n5.883557 -0.000000 0.000000\n0.000000 4.790427 0.029751\n-0.000000 0.013187 9.713774\nMn Fe P O\n3 1 4 16\ndirect\n0.500000 0.913254 0.283340 Mn\n0.500000 0.582621 0.782005 Mn\n-0.000000 0.416283 0.216266 Mn\n-0.000000 0.067266 0.722161 Fe\n-0.000000 0.885634 0.404653 P\n-0.000000 0.610169 0.909590 P\n0.500000 0.392848 0.094004 P\n0.500000 0.113054 0.593458 P\n0.706929 0.260205 0.662876 O\n-0.000000 0.203025 0.377152 O\n-0.000000 0.297606 0.883562 O\n0.293605 0.242874 0.163328 O\n0.706396 0.242874 0.163328 O\n0.500000 0.347164 0.937044 O\n-0.000000 0.665713 0.065351 O\n0.500000 0.794888 0.621131 O\n0.204468 0.763064 0.836883 O\n0.500000 0.709419 0.119869 O\n0.293072 0.260205 0.662876 O\n0.793605 0.738228 0.333952 O\n0.206395 0.738228 0.333952 O\n-0.000000 0.837523 0.560174 O\n0.795533 0.763064 0.836883 O\n0.500000 0.154806 0.436153 O\n",
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{
"id": "jvasp-119455",
"created_at": "2022-09-04T14:38:49.739176Z",
"updated_at": "2022-09-04T14:38:49.739194Z",
"structure_string": "Rb2 Cr2 S4 O16\n1.0\n4.857921 -0.004745 -0.004504\n2.440056 8.176793 4.179740\n0.007246 -0.143693 8.607114\nRb Cr S O\n2 2 4 16\ndirect\n0.290420 0.500007 0.249989 Rb\n0.709584 0.499998 0.749961 Rb\n0.500016 -0.000004 0.500002 Cr\n-0.000013 -0.000001 0.000004 Cr\n0.588180 0.806735 0.914293 S\n0.105054 0.806703 0.414300 S\n0.411788 0.193264 0.085712 S\n0.894983 0.193294 0.585703 S\n0.617860 0.155529 0.566584 O\n0.304037 0.066379 0.071891 O\n0.061939 0.817188 0.235689 O\n0.620706 0.817172 0.735694 O\n0.129583 0.066466 0.571801 O\n0.726653 0.155544 0.066562 O\n0.870480 0.933533 0.428219 O\n0.877084 0.358388 0.460708 O\n0.382186 0.844469 0.433397 O\n0.695922 0.933627 0.928104 O\n0.379286 0.182818 0.264315 O\n0.264512 0.358329 0.960695 O\n0.122946 0.641611 0.539299 O\n0.735441 0.641673 0.039326 O\n0.273312 0.844461 -0.066561 O\n-0.061942 0.182812 0.764315 O\n",
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{
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"created_at": "2022-09-04T14:38:49.834036Z",
"updated_at": "2022-09-04T14:38:49.834066Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.723885 0.179720 -0.519484\n-1.261188 7.665857 -2.706513\n1.130878 0.213463 7.415320\nLi Mn F\n2 4 18\ndirect\n0.102659 0.178183 0.393792 Li\n-0.102659 0.821817 0.606209 Li\n0.586675 0.221409 0.771250 Mn\n0.331304 0.658265 0.813700 Mn\n0.668695 0.341734 0.186301 Mn\n0.413324 0.778591 0.228751 Mn\n0.796754 0.233346 0.575430 F\n0.524862 0.552846 0.185765 F\n0.712757 0.870192 0.367070 F\n-0.131779 0.335718 -0.045209 F\n0.059022 0.537013 0.673549 F\n0.609455 0.776552 0.000562 F\n0.817618 0.148978 0.178429 F\n0.182380 0.851022 0.821572 F\n0.131778 0.664283 0.045209 F\n0.940977 0.462987 0.326452 F\n0.713737 0.021811 0.759674 F\n0.287241 0.129808 0.632930 F\n0.475137 0.447154 0.814236 F\n0.203245 0.766654 0.424570 F\n0.286262 -0.021811 0.240327 F\n0.573704 0.667086 0.630444 F\n0.390543 0.223449 -0.000561 F\n0.426295 0.332914 0.369557 F\n",
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"structure_string": "Fe8 O4 F12\n1.0\n4.748977 -0.019798 -0.270648\n-0.084132 5.802061 -1.888665\n0.019901 0.087556 10.135468\nFe O F\n8 4 12\ndirect\n0.496350 0.863552 0.249516 Fe\n0.503646 0.613768 0.750461 Fe\n0.503651 0.136449 0.750485 Fe\n0.496354 0.386232 0.249539 Fe\n0.000000 0.500000 0.000000 Fe\n0.961617 0.238813 0.477861 Fe\n0.000000 0.000000 0.000000 Fe\n0.038383 0.761187 0.522139 Fe\n0.706666 0.423204 0.846777 O\n0.682457 0.167935 0.335634 O\n0.293335 0.576796 0.153224 O\n0.317544 0.832065 0.664366 O\n0.795363 0.050593 0.595875 F\n0.204638 0.949407 0.404125 F\n0.204376 0.454866 0.404194 F\n0.212608 0.705467 0.904421 F\n0.212616 0.199129 0.904360 F\n0.277985 0.076831 0.153555 F\n0.276011 0.320174 0.640812 F\n0.722016 0.923169 0.846446 F\n0.723990 0.679826 0.359189 F\n0.795625 0.545134 0.595807 F\n0.787392 0.294533 0.095579 F\n0.787385 0.800871 0.095640 F\n",
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{
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"structure_string": "Ca4 Ga2 Si4 O14\n1.0\n7.955608 -0.000000 0.000000\n0.000000 7.955608 0.000000\n-0.000000 -0.000000 5.056431\nCa Ga Si O\n4 2 4 14\ndirect\n0.168284 0.331716 0.499007 Ca\n0.831716 0.668284 0.499007 Ca\n0.668284 0.168284 0.500993 Ca\n0.331716 0.831716 0.500993 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.639901 0.860099 0.932512 Si\n0.360099 0.139901 0.932512 Si\n0.139901 0.639901 0.067488 Si\n0.860099 0.360099 0.067488 Si\n0.358121 0.141879 0.250849 O\n0.641879 0.858121 0.250849 O\n0.500000 0.000000 0.814992 O\n-0.000000 0.500000 0.185008 O\n0.687993 0.418547 0.228111 O\n0.312007 0.581454 0.228111 O\n0.918547 0.187993 0.228111 O\n0.812008 0.918547 0.771889 O\n0.418547 0.312007 0.771889 O\n0.187993 0.081454 0.771889 O\n0.141879 0.641879 0.749151 O\n0.081454 0.812008 0.228111 O\n0.581454 0.687993 0.771889 O\n0.858121 0.358121 0.749151 O\n",
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"Ga",
"Si",
"O"
],
"chemical_system": "Ca-Ga-O-Si",
"density": 3.3004861990161163,
"density_atomic": 0.0749929443134837,
"volume": 320.0301070948192,
"volume_molar": 8.03027646817865,
"formula_full": "Ca4 Ga2 Si4 O14",
"formula_reduced": "Ca2GaSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": null,
"spacegroup": 113
},
{
"id": "jvasp-117136",
"created_at": "2022-09-04T14:38:49.569575Z",
"updated_at": "2022-09-04T14:38:49.569591Z",
"structure_string": "Na4 B4 H16\n1.0\n4.242907 0.000000 0.000000\n0.000000 6.974131 0.000000\n-0.000000 0.000000 7.336502\nNa B H\n4 4 16\ndirect\n0.250000 0.251048 0.520191 Na\n0.250000 0.248952 0.020191 Na\n0.750001 0.748952 0.479809 Na\n0.750001 0.751048 0.979809 Na\n0.250000 0.942020 0.766858 B\n0.250000 0.557979 0.266858 B\n0.750001 0.057979 0.233142 B\n0.750001 0.442020 0.733142 B\n0.513751 -0.031764 0.191432 H\n0.986250 0.531763 0.691432 H\n0.986250 -0.031764 0.191432 H\n0.513751 0.531763 0.691432 H\n0.486250 0.031764 0.808568 H\n0.013751 0.468236 0.308568 H\n0.250000 0.916380 0.600638 H\n0.750001 0.286587 0.657516 H\n0.750001 0.083620 0.399362 H\n0.750001 0.416380 0.899362 H\n0.486250 0.468236 0.308568 H\n0.750001 0.213412 0.157517 H\n0.250000 0.713412 0.342483 H\n0.250000 0.786587 0.842483 H\n0.250000 0.583620 0.100638 H\n0.013751 0.031764 0.808568 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 1.1575288178177867,
"density_atomic": 0.11055250510172712,
"volume": 217.09141713175939,
"volume_molar": 5.447312798980543,
"formula_full": "Na4 B4 H16",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.540571930555556,
"spacegroup": 62
}
]
}