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{
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"results": [
{
"id": "jvasp-41970",
"created_at": "2022-09-04T14:37:32.433669Z",
"updated_at": "2022-09-04T14:37:32.433682Z",
"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
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{
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"structure_string": "Ba2 Mg4 H16 Os2\n1.0\n4.977861 0.000000 0.000000\n-0.000000 4.977861 0.000000\n0.000000 0.000000 10.848799\nBa Mg H Os\n2 4 16 2\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.639362 Mg\n0.000000 0.500000 0.139362 Mg\n0.500000 0.000000 0.360638 Mg\n0.000000 0.500000 0.860638 Mg\n0.000000 0.000000 0.907571 H\n0.000000 0.000000 0.407571 H\n0.000000 0.000000 0.092429 H\n0.000000 0.000000 0.592429 H\n0.250369 0.500000 0.000000 H\n0.749630 0.500000 0.000000 H\n0.500000 0.749630 0.500000 H\n0.500000 0.250369 0.500000 H\n0.245884 0.245884 0.250000 H\n0.245884 0.754116 0.750000 H\n0.000000 0.000000 0.750000 H\n0.754116 0.754116 0.250000 H\n0.245884 0.754116 0.250000 H\n0.754116 0.245884 0.250000 H\n0.754116 0.754116 0.750000 H\n0.245884 0.245884 0.750000 H\n0.754116 0.245884 0.750000 Os\n0.000000 0.000000 0.250000 Os\n",
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"elements": [
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"volume": 268.8234767689703,
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"formula_full": "Ba2 Mg4 H16 Os2",
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{
"id": "jvasp-85681",
"created_at": "2022-09-04T14:36:05.457303Z",
"updated_at": "2022-09-04T14:36:05.457322Z",
"structure_string": "Ba2 Mg2 H8\n1.0\n2.094609 6.849314 0.000000\n-2.094609 6.849314 0.000000\n0.000000 0.000000 5.685725\nBa Mg H\n2 2 8\ndirect\n0.363215 0.363215 0.250000 Ba\n0.636784 0.636784 0.750001 Ba\n0.096445 0.096445 0.250000 Mg\n0.903555 0.903555 0.750001 Mg\n0.189681 0.189681 0.492081 H\n0.810319 0.810319 0.507920 H\n0.189681 0.189681 0.007920 H\n0.810319 0.810319 0.992081 H\n0.583695 0.583695 0.250000 H\n0.416304 0.416304 0.750001 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 12,
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"density_atomic": 0.07355553492833125,
"volume": 163.14203970771453,
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"formula_full": "Ba2 Mg2 H8",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-85665",
"created_at": "2022-09-04T14:35:45.848452Z",
"updated_at": "2022-09-04T14:35:45.848488Z",
"structure_string": "Ba2 Mg1 H6\n1.0\n5.717813 0.000016 0.000046\n-2.858894 4.951832 0.000009\n0.000035 0.000029 4.529616\nBa Mg H\n2 1 6\ndirect\n0.666667 0.333333 0.267215 Ba\n0.333335 0.666668 0.732787 Ba\n0.000000 0.000000 0.000000 Mg\n0.829307 0.658612 0.773261 H\n0.829307 0.170695 0.773260 H\n0.341389 0.170694 0.773258 H\n0.170695 0.341389 0.226741 H\n0.170695 0.829306 0.226742 H\n0.658613 0.829306 0.226744 H\n",
"nsites": 9,
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"density_atomic": 0.0701753475204877,
"volume": 128.25016644730474,
"volume_molar": 8.581561720434426,
"formula_full": "Ba2 Mg1 H6",
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"spacegroup": 164
},
{
"id": "jvasp-51376",
"created_at": "2022-09-04T14:37:04.729358Z",
"updated_at": "2022-09-04T14:37:04.729386Z",
"structure_string": "Ba1 Li1 H3\n1.0\n5.064302 -0.000000 -0.000000\n-0.000000 5.064302 -0.000000\n0.000000 -0.000000 5.064302\nBa Li H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 5,
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"volume": 129.88493708057467,
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"formula_full": "Ba1 Li1 H3",
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"spacegroup": 221
},
{
"id": "jvasp-3696",
"created_at": "2022-09-04T14:36:15.545766Z",
"updated_at": "2022-09-04T14:36:15.545780Z",
"structure_string": "Ba1 Li1 H3\n1.0\n4.008116 0.000000 0.000000\n0.000000 4.008116 0.000000\n0.000000 0.000000 4.008116\nBa Li H\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500001 0.000000 H\n0.000000 0.000000 0.500001 H\n0.500001 0.000000 0.000000 H\n",
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"volume": 64.39035896806853,
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"spacegroup": 221
},
{
"id": "jvasp-36728",
"created_at": "2022-09-04T14:37:59.817276Z",
"updated_at": "2022-09-04T14:37:59.817306Z",
"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.850586 -0.003286\n8.093323 0.000000 0.000000\n0.000000 -2.888664 -5.259471\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.372847 0.228962 0.701388 K\n0.627154 0.728961 0.298612 K\n0.016721 0.482768 -0.000126 Ba\n0.983281 0.982768 0.000127 Ba\n0.705056 0.246099 0.378065 Si\n0.294946 0.746099 0.621936 Si\n0.511395 0.009401 0.449690 H\n0.488607 0.509401 0.550310 H\n0.839000 0.245172 0.194283 O\n0.161002 0.745172 0.805717 O\n0.914965 0.229507 0.681296 O\n0.085037 0.729507 0.318704 O\n0.508712 0.404323 0.329673 O\n0.491290 0.904322 0.670327 O\n0.513171 0.070766 0.301185 O\n0.486831 0.570766 0.698815 O\n",
"nsites": 16,
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"elements": [
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"Si",
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],
"chemical_system": "Ba-H-K-O-Si",
"density": 3.5930390609564267,
"density_atomic": 0.06422701343817709,
"volume": 249.11636309231625,
"volume_molar": 9.376336276007484,
"formula_full": "K2 Ba2 Si2 H2 O8",
"formula_reduced": "KBaSiHO4",
"formula_anonymous": "ABCDE4",
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"spacegroup": 4
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{
"id": "jvasp-109915",
"created_at": "2022-09-04T14:38:27.184365Z",
"updated_at": "2022-09-04T14:38:27.184402Z",
"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n4.769322 -0.000000 2.753569\n1.589774 4.496560 2.753569\n-0.000000 -0.000000 5.507138\nBa Na H Ir\n1 1 6 1\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Na\n0.782298 0.217702 0.217702 H\n0.217701 0.782298 0.217702 H\n0.782297 0.782298 0.217703 H\n0.217701 0.782298 0.782299 H\n0.782298 0.217702 0.782299 H\n0.217702 0.217702 0.782299 H\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Ba1 Na1 H6 Ir1",
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"formula_anonymous": "ABCD6",
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"spacegroup": 216
},
{
"id": "jvasp-51722",
"created_at": "2022-09-04T14:38:10.709592Z",
"updated_at": "2022-09-04T14:38:10.709614Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n2.744541 -4.753686 -0.000000\n2.744541 4.753686 0.000000\n-0.000000 -0.000000 8.878962\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.640454 Ba\n0.333333 0.666667 0.359546 Ba\n0.474731 0.525269 0.874084 H\n0.050538 0.525269 0.874084 H\n0.474731 0.949461 0.874084 H\n0.525269 0.474731 0.125916 H\n0.949461 0.474731 0.125916 H\n0.525269 0.050538 0.125916 H\n0.815494 0.630988 0.347738 H\n0.815495 0.184505 0.347738 H\n0.369012 0.184505 0.347738 H\n0.184505 0.369012 0.652262 H\n0.184505 0.815495 0.652262 H\n0.630988 0.815494 0.652262 H\n0.666667 0.333333 0.239592 Ir\n0.333333 0.666667 0.760407 Ir\n",
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"volume": 231.68206071511577,
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"formula_full": "Ba3 H12 Ir2",
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{
"id": "jvasp-85667",
"created_at": "2022-09-04T14:38:07.815167Z",
"updated_at": "2022-09-04T14:38:07.815193Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n8.009580 0.000000 0.000000\n0.000000 4.508944 0.000000\n0.000000 0.000000 11.115846\nBa H I O\n4 4 4 4\ndirect\n0.688894 0.250000 0.417053 Ba\n0.188894 0.250000 0.082947 Ba\n0.311106 0.749999 0.582947 Ba\n0.811106 0.749999 0.917053 Ba\n0.780477 0.250000 0.100056 H\n0.280477 0.250000 0.399944 H\n0.219523 0.749999 0.899944 H\n0.719523 0.749999 0.600057 H\n0.531783 0.749999 0.179810 I\n0.031783 0.749999 0.320190 I\n0.468217 0.250000 0.820190 I\n0.968217 0.250000 0.679810 I\n0.865274 0.250000 0.036757 O\n0.365274 0.250000 0.463243 O\n0.134726 0.749999 0.963243 O\n0.634726 0.749999 0.536757 O\n",
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"volume": 401.445973578865,
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{
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"created_at": "2022-09-04T14:38:33.512446Z",
"updated_at": "2022-09-04T14:38:33.512461Z",
"structure_string": "Ba2 H8 I4 O4\n1.0\n6.371197 0.049195 2.167323\n1.861611 6.093355 2.167323\n-0.011236 -0.008384 8.623284\nBa H I O\n2 8 4 4\ndirect\n0.595868 0.404132 0.250000 Ba\n0.404132 0.595867 0.749999 Ba\n0.879623 0.285551 0.546092 H\n0.714448 0.120377 0.953907 H\n0.285552 0.879622 0.046092 H\n0.271697 0.868214 0.376399 H\n0.868215 0.271696 0.876398 H\n0.728303 0.131785 0.623600 H\n0.131785 0.728303 0.123601 H\n0.120377 0.714448 0.453907 H\n0.807374 0.769632 0.849973 I\n0.230367 0.192626 0.650026 I\n0.769633 0.807373 0.349973 I\n0.192626 0.230367 0.150026 I\n0.270762 0.717532 0.442849 O\n0.717532 0.270762 0.942849 O\n0.729238 0.282467 0.557150 O\n0.282468 0.729237 0.057150 O\n",
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"formula_full": "Ba2 H8 I4 O4",
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{
"id": "jvasp-35828",
"created_at": "2022-09-04T14:37:15.380963Z",
"updated_at": "2022-09-04T14:37:15.380972Z",
"structure_string": "Ba2 H3 I1\n1.0\n2.256397 -3.908194 0.000000\n2.256397 3.908194 -0.000000\n-0.000000 -0.000000 8.065025\nBa H I\n2 3 1\ndirect\n0.333334 0.666667 0.314089 Ba\n0.666667 0.333334 0.685911 Ba\n0.333334 0.666667 0.645645 H\n0.666667 0.333334 0.354355 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 I\n",
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"formula_full": "Ba2 H3 I1",
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"spacegroup": 164
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}