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{
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"results": [
{
"id": "jvasp-119487",
"created_at": "2022-09-04T14:38:49.884998Z",
"updated_at": "2022-09-04T14:38:49.885023Z",
"structure_string": "Sb8 Cl2 O11\n1.0\n4.176857 0.046495 0.230259\n1.610475 8.657238 1.272040\n0.008385 0.094337 11.227260\nSb Cl O\n8 2 11\ndirect\n0.670999 0.519502 0.858238 Sb\n0.329004 0.480498 0.141762 Sb\n0.300082 0.042391 0.683700 Sb\n0.699921 0.957609 0.316300 Sb\n0.870050 0.850326 0.939593 Sb\n0.129953 0.149674 0.060407 Sb\n0.233858 0.449077 0.640816 Sb\n0.766145 0.550923 0.359184 Sb\n0.907704 0.193256 0.511258 Cl\n0.092299 0.806744 0.488742 Cl\n0.500000 -0.000000 0.000000 O\n0.434596 0.248852 0.142987 O\n0.565407 0.751148 0.857013 O\n0.085841 0.003291 0.211560 O\n0.714627 0.490484 0.684622 O\n0.822268 0.455247 0.199941 O\n0.177735 0.544753 0.800059 O\n0.285376 0.509516 0.315378 O\n0.286868 0.240856 0.744728 O\n0.914161 -0.003291 0.788440 O\n0.713135 0.759144 0.255272 O\n",
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{
"id": "jvasp-95163",
"created_at": "2022-09-04T14:35:40.727108Z",
"updated_at": "2022-09-04T14:35:40.727139Z",
"structure_string": "Rb16 Fe4 O14\n1.0\n6.883852 0.013755 0.000000\n-3.390292 6.104464 0.000000\n0.000000 0.000000 17.472594\nRb Fe O\n16 4 14\ndirect\n0.454380 0.244549 0.287582 Rb\n0.045620 0.755450 0.787582 Rb\n0.952695 0.215410 0.809646 Rb\n0.495298 0.641770 0.080648 Rb\n0.542536 0.772416 0.505095 Rb\n0.042536 0.772417 0.994905 Rb\n0.504701 0.358228 0.919351 Rb\n0.957463 0.227582 0.005095 Rb\n0.047304 0.784589 0.190354 Rb\n0.457463 0.227582 0.494905 Rb\n0.452695 0.215410 0.690354 Rb\n0.004702 0.358229 0.580648 Rb\n0.547304 0.784588 0.309646 Rb\n0.545620 0.755449 0.712417 Rb\n0.954380 0.244549 0.212417 Rb\n0.995298 0.641770 0.419351 Rb\n0.502077 0.146428 0.097486 Fe\n0.002077 0.146428 0.402514 Fe\n0.497922 0.853571 0.902514 Fe\n0.997922 0.853571 0.597486 Fe\n0.000000 0.000000 0.500000 O\n0.992620 0.037730 0.676853 O\n0.739268 0.575871 0.600309 O\n0.760731 0.424127 0.100309 O\n0.239268 0.575871 0.899691 O\n0.492621 0.037731 0.823146 O\n0.260336 0.829543 0.606262 O\n0.239663 0.170456 0.106262 O\n0.260731 0.424128 0.399691 O\n0.500000 -0.000000 0.000000 O\n0.739663 0.170456 0.393738 O\n0.007379 0.962268 0.323147 O\n0.507379 0.962268 0.176853 O\n0.760336 0.829542 0.893738 O\n",
"nsites": 34,
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],
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"density": 4.099899714692241,
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"volume": 735.052113999148,
"volume_molar": 13.01937440128952,
"formula_full": "Rb16 Fe4 O14",
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"spacegroup": 14
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{
"id": "jvasp-98610",
"created_at": "2022-09-04T14:36:05.500615Z",
"updated_at": "2022-09-04T14:36:05.500644Z",
"structure_string": "Sr4 B16 Ru14\n1.0\n6.473952 0.000000 0.000001\n0.000000 6.473951 0.000000\n0.000001 0.000000 10.199289\nSr B Ru\n4 16 14\ndirect\n0.231142 0.391685 1.000000 Sr\n0.608315 0.231143 0.500000 Sr\n0.391684 0.768857 0.500000 Sr\n0.768856 0.608315 -0.000000 Sr\n0.500000 -0.000000 0.088733 B\n0.224413 0.398382 0.331063 B\n0.224414 0.398381 0.668937 B\n0.000000 0.000000 0.159037 B\n0.000000 -0.000000 0.659038 B\n0.398382 0.775586 0.831063 B\n0.775586 0.601619 0.331063 B\n0.500000 -0.000001 0.911267 B\n0.775586 0.601618 0.668937 B\n0.000000 -0.000000 0.840963 B\n0.999999 0.000000 0.340962 B\n0.601619 0.224413 0.831063 B\n0.398381 0.775587 0.168937 B\n-0.000001 0.500000 0.411267 B\n0.000000 0.500000 0.588733 B\n0.601618 0.224414 0.168937 B\n0.499999 0.500000 0.250000 Ru\n0.893500 0.294025 0.744336 Ru\n0.294026 0.106500 0.755664 Ru\n0.294025 0.106501 0.244336 Ru\n0.212202 0.906730 -0.000000 Ru\n0.787798 0.093269 -0.000000 Ru\n0.893499 0.294026 0.255664 Ru\n0.093269 0.212202 0.500000 Ru\n0.705974 0.893500 0.244336 Ru\n0.906730 0.787798 0.500000 Ru\n0.705975 0.893499 0.755664 Ru\n0.106500 0.705975 0.255664 Ru\n0.106501 0.705974 0.744336 Ru\n0.500000 0.499999 0.750000 Ru\n",
"nsites": 34,
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"elements": [
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],
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"density": 7.52994464101963,
"density_atomic": 0.07953717032713761,
"volume": 427.4730903822386,
"volume_molar": 7.571479768806009,
"formula_full": "Sr4 B16 Ru14",
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{
"id": "jvasp-113239",
"created_at": "2022-09-04T14:38:45.656261Z",
"updated_at": "2022-09-04T14:38:45.656288Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.103513 0.058433 0.685070\n1.755256 4.575470 1.756315\n0.092247 0.086587 7.742532\nLi Cr O\n7 2 8\ndirect\n0.764334 0.223242 0.010642 Li\n0.269202 0.228641 0.208241 Li\n0.712450 0.066218 0.450387 Li\n0.242139 0.950124 0.543267 Li\n0.798064 0.515347 0.567558 Li\n0.725173 0.775676 0.812892 Li\n0.224636 0.794943 -0.004003 Li\n0.293625 0.372656 0.767013 Cr\n0.703754 0.621207 0.227415 Cr\n0.550702 0.497935 0.789942 O\n0.845770 0.813125 0.029139 O\n0.500011 0.469416 0.164208 O\n0.947715 0.307109 0.382581 O\n0.544935 0.848837 0.364980 O\n0.435526 0.116045 0.653181 O\n0.023949 0.688738 0.638005 O\n0.164074 0.200848 0.979761 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.09494562581797926,
"volume": 179.04984935894558,
"volume_molar": 6.342725858213918,
"formula_full": "Li7 Cr2 O8",
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"formula_anonymous": "A2B7C8",
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"spacegroup": 1
},
{
"id": "jvasp-47899",
"created_at": "2022-09-04T14:37:02.501715Z",
"updated_at": "2022-09-04T14:37:02.501739Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.138272 0.071039 0.041683\n1.948994 4.826513 0.052769\n1.031942 2.434762 7.280683\nLi Cr O\n7 2 8\ndirect\n0.763487 0.224010 0.010701 Li\n0.269164 0.230158 0.208566 Li\n0.713219 0.063359 0.453906 Li\n0.241326 0.950720 0.541768 Li\n0.801065 0.515973 0.565989 Li\n0.726046 0.772806 0.813176 Li\n0.220739 0.800337 -0.002467 Li\n0.295223 0.370839 0.767409 Cr\n0.702458 0.622462 0.226802 Cr\n0.557994 0.490716 0.787930 O\n0.844591 0.815084 0.028525 O\n0.496747 0.473920 0.161521 O\n0.945734 0.307149 0.382009 O\n0.545630 0.850323 0.364739 O\n0.433179 0.111003 0.655431 O\n0.026038 0.688059 0.638321 O\n0.163405 0.203186 0.980887 O\n",
"nsites": 17,
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"density_atomic": 0.09503241715999354,
"volume": 178.88632645615382,
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"formula_full": "Li7 Cr2 O8",
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{
"id": "jvasp-104167",
"created_at": "2022-09-04T14:36:56.826449Z",
"updated_at": "2022-09-04T14:36:56.826469Z",
"structure_string": "H16 C14 N4\n1.0\n3.926393 -0.101890 0.987534\n-0.181987 5.818197 -1.127355\n0.320911 0.144846 12.361983\nH C N\n16 14 4\ndirect\n0.509260 0.380287 0.097655 H\n0.146339 0.625037 0.724601 H\n0.146341 0.125036 0.224601 H\n0.618175 0.323324 0.315547 H\n0.618173 0.823325 0.815548 H\n0.287825 0.565519 0.944586 H\n-0.002950 0.008681 0.626234 H\n-0.002949 0.508681 0.126235 H\n0.287826 0.065519 0.444586 H\n0.832808 0.433936 0.916689 H\n0.298758 0.803323 0.280700 H\n0.298758 0.303323 0.780700 H\n0.125985 0.519833 0.288676 H\n0.125985 0.019834 0.788675 H\n0.509259 0.880288 0.597655 H\n0.832809 0.933936 0.416690 H\n0.186445 0.824856 0.094159 C\n0.250372 0.557495 0.634996 C\n0.250373 0.057495 0.134995 C\n0.452663 0.702324 0.563053 C\n0.452664 0.202324 0.063053 C\n0.186447 0.324857 0.594159 C\n0.591607 0.623663 0.446804 C\n0.067048 0.190674 0.778901 C\n0.324278 0.246685 0.478164 C\n0.324278 0.746686 0.978164 C\n0.518798 0.392519 0.405179 C\n0.518797 0.892519 0.905179 C\n0.067047 0.690675 0.278902 C\n0.591608 0.123664 0.946803 C\n0.996726 0.673922 0.167022 N\n0.790337 0.273206 0.876065 N\n0.790339 0.773206 0.376065 N\n0.996725 0.173923 0.667023 N\n",
"nsites": 34,
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],
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"formula_full": "H16 C14 N4",
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},
{
"id": "jvasp-119459",
"created_at": "2022-09-04T14:38:49.785178Z",
"updated_at": "2022-09-04T14:38:49.785195Z",
"structure_string": "Li2 B7 H7\n1.0\n5.507000 -0.032068 2.156898\n-2.861701 4.705182 2.156898\n-0.010925 -0.019300 5.534273\nLi B H\n2 7 7\ndirect\n0.585514 0.414486 0.500000 Li\n0.004314 -0.004313 0.500000 Li\n0.705306 0.914320 0.296164 B\n0.085680 0.294694 0.703836 B\n0.987453 0.286586 0.056118 B\n0.713415 0.012547 0.943882 B\n0.613722 0.148923 0.183569 B\n0.851078 0.386278 0.816431 B\n-0.000090 0.000090 0.000000 B\n0.124792 0.875207 0.000001 H\n0.129333 0.425027 0.115599 H\n0.574973 0.870667 0.884401 H\n0.410915 0.136383 0.360451 H\n0.863617 0.589085 0.639549 H\n0.571462 0.723876 0.561298 H\n0.276124 0.428538 0.438702 H\n",
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"density_atomic": 0.11161251848172857,
"volume": 143.35309531268453,
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"spacegroup": 5
},
{
"id": "jvasp-24320",
"created_at": "2022-09-04T14:38:28.642363Z",
"updated_at": "2022-09-04T14:38:28.642388Z",
"structure_string": "Ba2 Ru7 O18\n1.0\n6.793776 0.004341 -0.007076\n-3.103582 6.463235 -0.000196\n-0.618135 -0.788338 7.507029\nBa Ru O\n2 7 18\ndirect\n0.317766 0.685540 0.623920 Ba\n0.682235 0.314458 0.376079 Ba\n0.825576 0.619230 0.800746 Ru\n0.000000 -0.000000 0.500000 Ru\n0.613752 0.724931 0.115493 Ru\n0.174425 0.380768 0.199253 Ru\n0.800611 0.125306 0.815383 Ru\n0.386249 0.275068 0.884506 Ru\n0.199390 0.874693 0.184616 Ru\n0.081624 0.269715 0.419088 O\n0.508786 0.089276 0.834436 O\n0.084774 0.767045 0.949831 O\n0.904943 0.869272 0.249378 O\n0.093833 0.599776 0.269437 O\n0.724579 0.000128 0.570249 O\n0.095058 0.130727 0.750621 O\n0.677313 0.487700 0.015111 O\n0.491215 0.910723 0.165563 O\n0.714941 0.832341 0.885318 O\n0.906168 0.400223 0.730562 O\n0.275422 0.999870 0.429750 O\n0.474573 0.558114 0.306295 O\n0.322688 0.512298 0.984888 O\n0.285060 0.167657 0.114681 O\n0.918377 0.730284 0.580911 O\n0.915227 0.232954 0.050168 O\n0.525428 0.441885 0.693704 O\n",
"nsites": 27,
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],
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"density": 6.397308472979582,
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"volume": 329.68643098795934,
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"formula_full": "Ba2 Ru7 O18",
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"formula_anonymous": "A2B7C18",
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"spacegroup": 2
},
{
"id": "jvasp-34878",
"created_at": "2022-09-04T14:38:29.938963Z",
"updated_at": "2022-09-04T14:38:29.938982Z",
"structure_string": "K2 Zr7 Cl18\n1.0\n8.388555 0.018158 5.825362\n3.056514 7.811908 5.825362\n0.026541 0.018159 10.212835\nK Zr Cl\n2 7 18\ndirect\n0.222510 0.222510 0.222510 K\n0.777489 0.777490 0.777490 K\n0.097910 0.216651 0.834367 Zr\n0.216650 0.834367 0.097910 Zr\n0.902089 0.783350 0.165634 Zr\n0.165633 0.902090 0.783350 Zr\n0.783349 0.165634 0.902090 Zr\n0.499999 0.500000 0.500000 Zr\n0.834366 0.097910 0.216650 Zr\n0.713231 0.859775 0.433985 Cl\n0.859773 0.433985 0.713232 Cl\n0.433984 0.713232 0.859775 Cl\n0.939519 0.073262 0.645987 Cl\n0.510872 0.364379 0.791419 Cl\n0.060480 0.926739 0.354013 Cl\n0.926738 0.354013 0.060480 Cl\n0.354012 0.060481 0.926739 Cl\n0.566013 0.286768 0.140226 Cl\n0.140225 0.566014 0.286768 Cl\n0.286768 0.140226 0.566014 Cl\n0.208581 0.489127 0.635621 Cl\n0.635620 0.208582 0.489127 Cl\n0.489126 0.635621 0.208581 Cl\n0.791418 0.510873 0.364379 Cl\n0.364377 0.791419 0.510873 Cl\n0.645986 0.939520 0.073262 Cl\n0.073261 0.645987 0.939520 Cl\n",
"nsites": 27,
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"elements": [
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],
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"volume": 666.917557515141,
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},
{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
"nsites": 25,
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],
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"formula_full": "Li2 Mn7 F16",
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},
{
"id": "jvasp-50625",
"created_at": "2022-09-04T14:36:59.925776Z",
"updated_at": "2022-09-04T14:36:59.925788Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n6.386835 0.000000 0.000000\n-3.193417 1.843720 8.907016\n3.193417 -5.531161 -0.000000\nSr Hf O\n2 7 16\ndirect\n0.333739 0.001216 0.333739 Sr\n0.666261 0.998784 0.666261 Sr\n0.000000 0.000000 0.000000 Hf\n0.252303 0.654025 0.514618 Hf\n0.112897 0.345975 0.747697 Hf\n0.485382 0.345975 0.112897 Hf\n0.514618 0.654025 0.887103 Hf\n0.887102 0.654025 0.252303 Hf\n0.747696 0.345975 0.485382 Hf\n0.850680 0.590109 0.590558 O\n0.851127 0.409891 0.149320 O\n0.962430 0.872137 0.230438 O\n0.679268 0.872137 0.962431 O\n0.409442 0.409891 0.851127 O\n0.429923 0.289771 0.429923 O\n0.570076 0.710229 0.570077 O\n0.148873 0.590109 0.850680 O\n0.320731 0.127863 0.037569 O\n0.037570 0.127863 0.769562 O\n0.769561 0.127863 0.320732 O\n0.149320 0.409891 0.409442 O\n0.230438 0.872137 0.679268 O\n0.236048 0.708145 0.236049 O\n0.590558 0.590109 0.148873 O\n0.763951 0.291855 0.763951 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
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"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 8.869412134347181,
"density_atomic": 0.07945217301179508,
"volume": 314.6547042368322,
"volume_molar": 7.579579678841487,
"formula_full": "Sr2 Hf7 O16",
"formula_reduced": "Sr2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy_above_hull": 3.725097184800001,
"spacegroup": 148
},
{
"id": "jvasp-50399",
"created_at": "2022-09-04T14:35:55.406702Z",
"updated_at": "2022-09-04T14:35:55.406717Z",
"structure_string": "Ba2 Hf7 O16\n1.0\n6.454375 0.000000 -0.000000\n-3.227187 1.863218 9.034652\n3.227188 -5.589652 0.000000\nBa Hf O\n2 7 16\ndirect\n0.333983 0.001949 0.333983 Ba\n0.666016 0.998050 0.666016 Ba\n0.000000 0.000000 0.000000 Hf\n0.246965 0.650065 0.516633 Hf\n0.113532 0.349935 0.753034 Hf\n0.483367 0.349935 0.113532 Hf\n0.516633 0.650065 0.886467 Hf\n0.886467 0.650065 0.246965 Hf\n0.753034 0.349935 0.483367 Hf\n0.850272 0.588099 0.591496 O\n0.853669 0.411901 0.149727 O\n0.959789 0.864092 0.216266 O\n0.688034 0.864092 0.959789 O\n0.408504 0.411901 0.853669 O\n0.566590 0.699771 0.566590 O\n0.433409 0.300229 0.433409 O\n0.146331 0.588099 0.850272 O\n0.311965 0.135908 0.040210 O\n0.040210 0.135908 0.783733 O\n0.783733 0.135908 0.311965 O\n0.149728 0.411901 0.408504 O\n0.216266 0.864092 0.688034 O\n0.233353 0.700060 0.233353 O\n0.591496 0.588099 0.146330 O\n0.766646 0.299940 0.766646 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-Hf-O",
"density": 9.068529251280319,
"density_atomic": 0.07669898468325287,
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"volume_molar": 7.851656426574479,
"formula_full": "Ba2 Hf7 O16",
"formula_reduced": "Ba2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy_above_hull": 3.759935557599999,
"spacegroup": 148
}
]
}