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{
"id": "jvasp-120454",
"created_at": "2022-09-04T14:38:38.239878Z",
"updated_at": "2022-09-04T14:38:38.239900Z",
"structure_string": "Yb6 Al7 Cu16\n1.0\n7.513841 -0.000000 4.338118\n2.504614 7.084117 4.338118\n-0.000000 -0.000000 8.676236\nYb Al Cu\n6 7 16\ndirect\n0.716716 0.716717 0.283284 Yb\n0.283283 0.716717 0.283284 Yb\n0.716716 0.283284 0.283284 Yb\n0.283283 0.283284 0.716717 Yb\n0.716716 0.283284 0.716717 Yb\n0.283283 0.716717 0.716717 Yb\n0.500000 0.000000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.329143 0.012573 0.329143 Cu\n0.329143 0.329143 0.012573 Cu\n0.670857 0.670858 0.670858 Cu\n0.987427 0.670858 0.670858 Cu\n0.670857 0.987428 0.670858 Cu\n0.670857 0.670858 0.987428 Cu\n0.122192 0.122192 0.122192 Cu\n0.877808 0.366577 0.877809 Cu\n0.122192 0.633424 0.122192 Cu\n0.122192 0.122192 0.633424 Cu\n0.877807 0.877808 0.877809 Cu\n0.366576 0.877808 0.877809 Cu\n0.012572 0.329143 0.329143 Cu\n0.877807 0.877808 0.366577 Cu\n0.633423 0.122192 0.122192 Cu\n0.329143 0.329143 0.329143 Cu\n",
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],
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"formula_full": "Yb6 Al7 Cu16",
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{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.565369506277157,
"density_atomic": 0.09507281652016995,
"volume": 315.5476096959368,
"volume_molar": 6.334240406901573,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
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},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
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"spacegroup": 1
},
{
"id": "jvasp-120547",
"created_at": "2022-09-04T14:38:45.229895Z",
"updated_at": "2022-09-04T14:38:45.229921Z",
"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n5.681641 -0.000000 0.000000\n-2.840820 4.920446 0.000000\n-0.000000 -0.000000 13.850197\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333334 0.589891 Ba\n0.333334 0.666667 0.407680 Ba\n0.333334 0.666667 0.090316 Ba\n0.666667 0.333334 0.903997 Ba\n0.000000 0.000000 0.746983 Ba\n0.000000 0.000000 0.251151 Ba\n0.666667 0.333334 0.154107 Ti\n0.000000 0.000000 0.495715 Ti\n0.000000 0.000000 0.994052 Ti\n0.333334 0.666667 0.840077 Fe\n0.666667 0.333334 0.343082 Fe\n0.333334 0.666667 0.656506 Fe\n0.168492 0.336985 0.917310 O\n0.518508 0.037016 0.255020 O\n0.044133 0.522067 0.750386 O\n0.477934 0.522067 0.750386 O\n0.477934 0.955867 0.750386 O\n0.663016 0.831509 0.917310 O\n0.168492 0.831509 0.917310 O\n0.331067 0.165534 0.080625 O\n0.659349 0.829675 0.584411 O\n0.834467 0.668934 0.080625 O\n0.334053 0.167027 0.421446 O\n0.832973 0.167027 0.421446 O\n0.832973 0.665948 0.421446 O\n0.518508 0.481493 0.255020 O\n0.170326 0.829675 0.584411 O\n0.170326 0.340652 0.584411 O\n0.834466 0.165534 0.080625 O\n0.962984 0.481493 0.255020 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density_atomic": 0.07747954205477647,
"volume": 387.19898445954425,
"volume_molar": 7.772555955148094,
"formula_full": "Ba6 Ti3 Fe3 O18",
"formula_reduced": "Ba2TiFeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 156
},
{
"id": "jvasp-59852",
"created_at": "2022-09-04T14:38:34.109971Z",
"updated_at": "2022-09-04T14:38:34.110001Z",
"structure_string": "Y2 Ni6 Se4 Cl2 O16\n1.0\n0.000000 6.842299 -0.000185\n6.289698 0.000000 0.000000\n0.000000 -0.000511 -9.436107\nY Ni Se Cl O\n2 6 4 2 16\ndirect\n0.261962 0.750000 0.750000 Y\n0.738038 0.250000 0.250000 Y\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.208590 0.250000 0.250000 Ni\n0.791410 0.750000 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.592412 0.750000 0.437450 Se\n0.407588 0.250000 0.562550 Se\n0.407585 0.250000 0.937451 Se\n0.592415 0.750000 0.062549 Se\n0.173116 0.750000 0.250002 Cl\n0.826885 0.250000 0.749998 Cl\n0.250551 0.034687 0.588106 O\n0.250551 0.465313 0.588106 O\n0.749450 0.534687 0.088105 O\n0.015270 0.250000 0.389916 O\n0.984730 0.750000 0.610084 O\n0.749450 0.965314 0.088105 O\n0.250550 0.034687 0.911895 O\n0.984730 0.750000 0.889915 O\n0.749449 0.965313 0.411894 O\n0.749449 0.534687 0.411894 O\n0.250550 0.465314 0.911895 O\n0.425976 0.250000 0.378875 O\n0.574024 0.750000 0.878876 O\n0.425976 0.250000 0.121123 O\n0.015271 0.250000 0.110085 O\n0.574024 0.750000 0.621125 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.07387484037905544,
"volume": 406.0922479976745,
"volume_molar": 8.151815596622747,
"formula_full": "Y2 Ni6 Se4 Cl2 O16",
"formula_reduced": "YNi3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
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},
{
"id": "jvasp-117038",
"created_at": "2022-09-04T14:38:45.086572Z",
"updated_at": "2022-09-04T14:38:45.086598Z",
"structure_string": "Ba6 Ho2 Ru2 Ir2 O18\n1.0\n5.915939 0.000000 0.000000\n-2.957970 5.123353 0.000000\n-0.000000 -0.000000 14.580156\nBa Ho Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749754 Ba\n0.000000 0.000000 0.249754 Ba\n0.666667 0.333333 0.408169 Ba\n0.333333 0.666666 0.594048 Ba\n0.333333 0.666666 0.908169 Ba\n0.666667 0.333333 0.094047 Ba\n0.000000 0.000000 0.500232 Ho\n0.000000 0.000000 0.000232 Ho\n0.666667 0.333333 0.836945 Ru\n0.333333 0.666666 0.336945 Ru\n0.333333 0.666666 0.164376 Ir\n0.666667 0.333333 0.664376 Ir\n0.491145 0.982289 0.251271 O\n0.982290 0.491145 0.751271 O\n0.508855 0.491145 0.751271 O\n0.508855 0.017710 0.751271 O\n0.350663 0.175331 0.585597 O\n0.824669 0.175331 0.585597 O\n0.824668 0.649337 0.585597 O\n0.647533 0.823766 0.411967 O\n0.352467 0.176233 0.911967 O\n0.176233 0.352467 0.411967 O\n0.649337 0.824668 0.085597 O\n0.175331 0.824668 0.085597 O\n0.175331 0.350663 0.085597 O\n0.491145 0.508855 0.251271 O\n0.823767 0.176233 0.911967 O\n0.823766 0.647533 0.911967 O\n0.176233 0.823766 0.411967 O\n0.017710 0.508855 0.251271 O\n",
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],
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"density": 7.621834770040842,
"density_atomic": 0.0678861402185348,
"volume": 441.9164192193853,
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"formula_full": "Ba6 Ho2 Ru2 Ir2 O18",
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},
{
"id": "jvasp-112453",
"created_at": "2022-09-04T14:38:40.307730Z",
"updated_at": "2022-09-04T14:38:40.307759Z",
"structure_string": "Li3 V3 Si6 O18\n1.0\n7.126753 0.019796 1.507421\n-0.363694 6.434512 -3.439408\n-0.078561 0.046013 7.023319\nLi V Si O\n3 3 6 18\ndirect\n0.241817 0.760446 0.376443 Li\n0.500000 0.500000 0.500000 Li\n0.758184 0.239553 0.623557 Li\n0.226202 0.741840 0.953249 V\n0.500000 0.500000 -0.000000 V\n0.773798 0.258160 0.046750 V\n0.830944 0.709669 0.760086 Si\n0.842429 0.754136 0.322347 Si\n0.386309 0.018050 0.795083 Si\n0.157571 0.245864 0.677652 Si\n0.169056 0.290331 0.239914 Si\n0.613692 0.981950 0.204917 Si\n0.726467 0.959805 0.375749 O\n0.829511 0.752043 0.553217 O\n0.764610 0.932258 0.976158 O\n0.673270 0.523682 0.755295 O\n0.561454 0.192172 0.852857 O\n0.716359 0.555620 0.163677 O\n0.579533 0.220630 0.282622 O\n0.273533 0.040195 0.624250 O\n0.170489 0.247957 0.446783 O\n0.283641 0.444380 0.836322 O\n0.438547 0.807828 0.147142 O\n0.326730 0.476318 0.244705 O\n0.235390 0.067741 0.023841 O\n0.963385 0.333799 0.227656 O\n0.036615 0.666201 0.772344 O\n0.057426 0.770766 0.219315 O\n0.420468 0.779370 0.717378 O\n0.942574 0.229234 0.780685 O\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Li3 V3 Si6 O18",
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"spacegroup": 2
},
{
"id": "jvasp-5545",
"created_at": "2022-09-04T14:38:39.967863Z",
"updated_at": "2022-09-04T14:38:39.967882Z",
"structure_string": "W2 S16 Cl12\n1.0\n7.934060 0.000255 -0.060608\n-0.015015 7.954894 -0.060661\n-2.326220 -1.484950 12.031917\nW S Cl\n2 16 12\ndirect\n0.712505 0.224145 0.894401 W\n0.287496 0.775854 0.105599 W\n0.379436 0.508368 0.598211 S\n0.620565 0.491631 0.401789 S\n0.762053 0.598650 0.302520 S\n0.019944 0.590118 0.374620 S\n0.980057 0.409881 0.625380 S\n0.122714 0.383397 0.294426 S\n0.877287 0.616602 0.705574 S\n0.237948 0.401349 0.697480 S\n0.870318 0.815571 0.610986 S\n0.917759 0.025733 0.324006 S\n0.082242 0.974266 0.675994 S\n0.728503 0.085215 0.415942 S\n0.271498 0.914784 0.584058 S\n0.555291 0.242932 0.333627 S\n0.444709 0.757067 0.666373 S\n0.129683 0.184428 0.389014 S\n0.007383 0.687582 0.100190 Cl\n0.992618 0.312416 0.899810 Cl\n0.372503 0.497423 0.105176 Cl\n0.627498 0.502576 0.894824 Cl\n0.567467 0.864190 0.110692 Cl\n0.240113 0.742600 0.914236 Cl\n0.342259 0.811797 0.298388 Cl\n0.657742 0.188202 0.701612 Cl\n0.759888 0.257399 0.085764 Cl\n0.801425 0.947116 0.893780 Cl\n0.432534 0.135809 0.889309 Cl\n0.198576 0.052883 0.106220 Cl\n",
"nsites": 30,
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"elements": [
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],
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"volume": 757.5522054823455,
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"formula_full": "W2 S16 Cl12",
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"spacegroup": 2
},
{
"id": "jvasp-119080",
"created_at": "2022-09-04T14:38:33.914961Z",
"updated_at": "2022-09-04T14:38:33.914982Z",
"structure_string": "Pu6 F24\n1.0\n7.389546 -0.017798 3.762050\n-0.381795 7.379698 3.762050\n0.004807 0.005050 8.294575\nPu F\n6 24\ndirect\n0.633289 0.777792 0.668561 Pu\n0.366713 0.222208 0.331439 Pu\n0.222209 0.366712 0.831439 Pu\n0.777792 0.633288 0.168561 Pu\n0.786425 0.213575 0.750000 Pu\n0.213576 0.786425 0.250000 Pu\n0.498295 0.742775 0.214964 F\n0.742776 0.498294 0.714964 F\n0.257225 0.501706 0.285036 F\n0.402573 0.815615 0.927150 F\n0.815616 0.402572 0.427150 F\n0.184386 0.597428 0.572850 F\n0.501706 0.257225 0.785036 F\n0.726453 0.030913 0.645914 F\n0.273548 0.969087 0.354086 F\n0.597428 0.184385 0.072850 F\n0.000000 0.500000 -0.000000 F\n0.398328 0.601673 0.750000 F\n0.601674 0.398327 0.250000 F\n0.969088 0.273547 0.854086 F\n0.935218 0.826684 0.454747 F\n0.064784 0.173316 0.545253 F\n0.173316 0.064784 0.045253 F\n0.826686 0.935216 0.954747 F\n0.256777 0.318076 0.106764 F\n0.743225 0.681924 0.893235 F\n0.681925 0.743224 0.393235 F\n0.318076 0.256776 0.606765 F\n0.500000 -0.000000 0.500000 F\n0.030913 0.726453 0.145913 F\n",
"nsites": 30,
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"elements": [
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"formula_full": "Pu6 F24",
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"spacegroup": 15
},
{
"id": "jvasp-21032",
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