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{
"id": "jvasp-120723",
"created_at": "2022-09-04T14:38:53.824277Z",
"updated_at": "2022-09-04T14:38:53.824298Z",
"structure_string": "Ba2 Pd2 Se4 O12\n1.0\n4.879820 0.014510 0.080706\n2.053997 4.426505 0.080706\n-0.098045 -0.062796 16.043808\nBa Pd Se O\n2 2 4 12\ndirect\n0.470714 0.529286 0.750000 Ba\n0.529286 0.470714 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500001 0.000000 Pd\n0.873932 0.849108 0.590131 Se\n0.150892 0.126067 0.909869 Se\n0.126067 0.150892 0.409869 Se\n0.849108 0.873933 0.090131 Se\n0.757406 0.333594 0.897520 O\n0.666406 0.242593 0.602481 O\n0.838593 0.242627 0.079313 O\n0.757373 0.161407 0.420688 O\n0.161407 0.757373 0.920688 O\n0.249668 0.122019 0.807520 O\n0.750331 0.877982 0.192481 O\n0.122019 0.249669 0.307520 O\n0.333594 0.757407 0.397520 O\n0.877980 0.750332 0.692481 O\n0.242626 0.838593 0.579313 O\n0.242593 0.666407 0.102481 O\n",
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{
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"updated_at": "2022-09-04T14:37:37.032628Z",
"structure_string": "Na8 Bi4 O10\n1.0\n4.982387 0.012879 0.004174\n2.495601 8.507439 -0.006439\n2.402365 2.978944 8.170097\nNa Bi O\n8 4 10\ndirect\n0.079773 0.797103 0.547550 Na\n0.588138 0.006014 0.325787 Na\n0.249934 0.380851 0.624030 Na\n0.908365 0.702484 0.960623 Na\n0.091637 0.297515 0.039376 Na\n0.750067 0.619149 0.375969 Na\n0.411863 0.993985 0.674213 Na\n0.920228 0.202897 0.452450 Na\n0.239379 0.874414 0.131838 Bi\n0.581516 0.561814 0.767157 Bi\n0.760623 0.125585 0.868162 Bi\n0.418485 0.438185 0.232843 Bi\n0.750571 0.381046 0.642415 O\n0.149131 0.545211 0.794470 O\n0.249430 0.618954 0.357584 O\n0.888103 0.973529 0.725091 O\n0.416621 0.223651 0.440434 O\n0.196644 0.121589 0.880981 O\n0.803357 0.878411 0.119018 O\n0.583381 0.776349 0.559565 O\n0.111898 0.026471 0.274909 O\n0.850870 0.454788 0.205529 O\n",
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{
"id": "jvasp-101494",
"created_at": "2022-09-04T14:36:38.580338Z",
"updated_at": "2022-09-04T14:36:38.580366Z",
"structure_string": "K2 In1 Ga1 Br6\n1.0\n6.824750 -0.000000 3.940271\n2.274917 6.434436 3.940271\n-0.000000 -0.000000 7.880543\nK In Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 Ga\n0.743212 0.256788 0.256787 Br\n0.256788 0.256788 0.743212 Br\n0.256788 0.743213 0.743212 Br\n0.256788 0.743213 0.256787 Br\n0.743212 0.256788 0.743212 Br\n0.743213 0.743213 0.256787 Br\n",
"nsites": 10,
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{
"id": "jvasp-12725",
"created_at": "2022-09-04T14:37:09.661940Z",
"updated_at": "2022-09-04T14:37:09.661964Z",
"structure_string": "Na6 Mn1 Cl8\n1.0\n6.824514 0.000000 3.940134\n2.274838 6.434213 3.940134\n0.000000 0.000000 7.880271\nNa Mn Cl\n6 1 8\ndirect\n0.500000 -0.000000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.749999 Cl\n0.769911 0.230089 0.230089 Cl\n0.769911 0.769911 0.230088 Cl\n0.230089 0.230089 0.769911 Cl\n0.769911 0.230089 0.769911 Cl\n0.230089 0.769911 0.230089 Cl\n0.230089 0.769911 0.769910 Cl\n",
"nsites": 15,
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"formula_full": "Na6 Mn1 Cl8",
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{
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"created_at": "2022-09-04T14:35:50.592006Z",
"updated_at": "2022-09-04T14:35:50.592031Z",
"structure_string": "Yb4 C6 N12\n1.0\n6.147548 0.167306 9.253861\n2.917609 5.413677 9.253861\n0.271754 0.167306 11.106414\nYb C N\n4 6 12\ndirect\n0.165249 0.165249 0.165249 Yb\n0.665248 0.665250 0.665248 Yb\n0.834750 0.834753 0.834750 Yb\n0.334751 0.334752 0.334751 Yb\n0.057844 0.750001 0.442155 C\n0.750000 0.442156 0.057844 C\n0.557845 0.942156 0.249999 C\n0.942154 0.250001 0.557844 C\n0.249999 0.557846 0.942154 C\n0.442154 0.057846 0.749999 C\n0.335036 0.570010 0.959126 N\n0.929991 0.164965 0.540872 N\n0.164962 0.540874 0.929991 N\n0.959126 0.335038 0.570007 N\n0.570008 0.959128 0.335036 N\n0.835037 0.459128 0.070007 N\n0.540873 0.929993 0.164962 N\n0.040872 0.664964 0.429991 N\n0.664963 0.429993 0.040872 N\n0.459126 0.070009 0.835036 N\n0.429991 0.040874 0.664963 N\n0.070008 0.835038 0.459127 N\n",
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"elements": [
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{
"id": "jvasp-95607",
"created_at": "2022-09-04T14:36:30.516848Z",
"updated_at": "2022-09-04T14:36:30.516867Z",
"structure_string": "Sr4 Mg6 H20\n1.0\n8.187235 2.846419 -3.189686\n-8.187235 2.846419 3.189686\n-0.002008 0.000000 7.424436\nSr Mg H\n4 6 20\ndirect\n0.719947 0.280053 0.315103 Sr\n0.280053 0.719947 0.684897 Sr\n0.615817 0.384183 0.720745 Sr\n0.384183 0.615817 0.279256 Sr\n0.257495 0.257495 -0.000000 Mg\n0.175158 0.824842 0.020568 Mg\n0.742506 0.742506 0.000000 Mg\n0.075217 0.924784 0.448279 Mg\n0.924784 0.075217 0.551722 Mg\n0.824842 0.175158 0.979433 Mg\n0.864724 0.135276 0.256820 H\n0.768408 0.768408 0.500000 H\n0.231592 0.231592 0.500000 H\n0.515228 0.484773 0.189626 H\n0.484772 0.515228 0.810374 H\n0.238213 0.761788 0.289431 H\n0.761787 0.238213 0.710570 H\n0.135276 0.864724 0.743180 H\n0.020582 0.979418 0.178051 H\n0.091171 0.397630 0.518379 H\n0.397630 0.091172 0.481621 H\n0.908829 0.602370 0.481621 H\n0.602370 0.908829 0.518379 H\n0.000000 0.500000 0.000000 H\n0.384723 0.157476 0.029282 H\n0.842524 0.615277 0.029282 H\n0.615277 0.842525 0.970718 H\n0.157476 0.384723 0.970718 H\n0.979418 0.020583 0.821949 H\n0.500000 0.000000 -0.000000 H\n",
"nsites": 30,
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],
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"formula_full": "Sr4 Mg6 H20",
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{
"id": "jvasp-105671",
"created_at": "2022-09-04T14:35:49.567933Z",
"updated_at": "2022-09-04T14:35:49.567955Z",
"structure_string": "Rb2 Ag1 Sb1 Br6\n1.0\n6.824367 -0.000000 3.940050\n2.274789 6.434074 3.940050\n0.000000 -0.000000 7.880100\nRb Ag Sb Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748883 0.251117 0.251118 Br\n0.251118 0.251117 0.748882 Br\n0.251118 0.748882 0.748882 Br\n0.251118 0.748882 0.251118 Br\n0.748883 0.251117 0.748882 Br\n0.748883 0.748882 0.251118 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.22323836359327,
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"formula_full": "Rb2 Ag1 Sb1 Br6",
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},
{
"id": "jvasp-50422",
"created_at": "2022-09-04T14:37:15.619624Z",
"updated_at": "2022-09-04T14:37:15.619645Z",
"structure_string": "Lu4 B6 O15\n1.0\n6.604102 3.812879 2.290111\n-6.604102 3.812879 2.290111\n-0.000000 -7.625760 2.290111\nLu B O\n4 6 15\ndirect\n0.197974 0.720335 0.898260 Lu\n0.720336 0.898260 0.197974 Lu\n0.004764 0.004764 0.004764 Lu\n0.898259 0.197974 0.720335 Lu\n0.501379 0.806102 0.728897 B\n0.155767 0.396213 0.494620 B\n0.396213 0.494620 0.155767 B\n0.806102 0.728897 0.501379 B\n0.728897 0.501379 0.806102 B\n0.494620 0.155767 0.396213 B\n0.913560 0.496241 0.882056 O\n0.946178 0.748686 0.689167 O\n0.530148 0.319570 0.586026 O\n0.586026 0.530148 0.319569 O\n0.748685 0.689167 0.946178 O\n0.882056 0.913560 0.496241 O\n0.117147 0.406988 0.651294 O\n0.406988 0.651294 0.117147 O\n0.689167 0.946178 0.748685 O\n0.319570 0.586026 0.530148 O\n0.651294 0.117147 0.406988 O\n0.496241 0.882056 0.913560 O\n0.286306 0.016524 0.187814 O\n0.187814 0.286306 0.016524 O\n0.016524 0.187814 0.286306 O\n",
"nsites": 25,
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{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Ca4 Mg4 Si4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"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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],
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"formula_full": "Li4 Ti4 P4 O20",
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"spacegroup": 62
},
{
"id": "jvasp-57508",
"created_at": "2022-09-04T14:37:19.624324Z",
"updated_at": "2022-09-04T14:37:19.624353Z",
"structure_string": "Se8 O16\n1.0\n4.566124 0.000000 0.000000\n0.000000 5.164127 0.000000\n0.000000 0.000000 14.671749\nSe O\n8 16\ndirect\n0.528514 0.500000 0.751762 Se\n0.950918 0.500000 0.003838 Se\n0.081476 0.000000 0.193604 Se\n0.330224 0.000000 0.940730 Se\n0.918523 0.000000 0.693604 Se\n0.669776 0.000000 0.440730 Se\n0.049081 0.500000 0.503838 Se\n0.471485 0.500000 0.251762 Se\n0.945417 0.748656 0.419348 O\n0.471326 0.000000 0.837118 O\n0.597070 0.500000 0.982673 O\n0.528673 0.000000 0.337118 O\n0.402929 0.500000 0.482673 O\n0.178765 0.500000 0.724356 O\n0.937115 0.000000 0.090519 O\n0.062884 0.000000 0.590519 O\n0.821234 0.500000 0.224355 O\n0.643227 0.749745 0.670103 O\n0.945417 0.251344 0.419348 O\n0.054582 0.748656 0.919348 O\n0.643227 0.250256 0.670103 O\n0.356772 0.250256 0.170103 O\n0.054582 0.251344 0.919348 O\n0.356772 0.749745 0.170103 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.260635009890065,
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"volume": 345.960490406448,
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"formula_full": "Se8 O16",
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},
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
"nsites": 10,
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"density": 4.066338518623428,
"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
"volume_molar": 20.832836366855844,
"formula_full": "Rb2 Y1 Ag1 Br6",
"formula_reduced": "Rb2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}