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{
"id": "jvasp-58336",
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"structure_string": "Ba2 Yb2 Si8 N14\n1.0\n3.061030 -5.301860 0.000000\n3.061030 5.301860 -0.000000\n0.000000 0.000000 9.917592\nYb Ba Si N\n2 2 8 14\ndirect\n0.666667 0.333333 0.765058 Yb\n0.333333 0.666667 0.265058 Yb\n0.333333 0.666667 0.636646 Ba\n0.666667 0.333333 0.136646 Ba\n0.000000 0.000000 0.686847 Si\n0.000000 0.000000 0.186847 Si\n0.174240 0.825759 0.952796 Si\n0.825759 0.651519 0.452796 Si\n0.651519 0.825759 0.952796 Si\n0.174241 0.348481 0.952796 Si\n0.825759 0.174240 0.452796 Si\n0.348481 0.174241 0.452796 Si\n0.487193 0.512807 0.903674 N\n0.025612 0.512807 0.903674 N\n0.512807 0.487193 0.403674 N\n0.512807 0.025612 0.403674 N\n0.487193 0.974388 0.903674 N\n0.974388 0.487193 0.403674 N\n0.150383 0.849616 0.124741 N\n0.150384 0.300768 0.124741 N\n0.699232 0.849616 0.124741 N\n0.300768 0.150384 0.624741 N\n0.849616 0.699232 0.624741 N\n0.000000 0.000000 0.875219 N\n0.849616 0.150383 0.624741 N\n0.000000 0.000000 0.375219 N\n",
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{
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"structure_string": "Ba1 Y1 Fe4 O7\n1.0\n5.515790 -0.000000 3.184543\n1.838597 5.200336 3.184543\n-0.000000 -0.000000 6.369085\nBa Y Fe O\n1 1 4 7\ndirect\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 Y\n0.379515 0.379515 0.861457 Fe\n0.379515 0.861457 0.379514 Fe\n0.861457 0.379515 0.379514 Fe\n0.379515 0.379515 0.379514 Fe\n0.751055 0.751056 0.248944 O\n0.248945 0.751056 0.248944 O\n0.751055 0.248945 0.248945 O\n0.248945 0.248945 0.751055 O\n0.751055 0.248945 0.751055 O\n0.248945 0.751056 0.751055 O\n0.250000 0.250000 0.250000 O\n",
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{
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"structure_string": "Ba2 Dy2 Co8 O14\n1.0\n6.266960 -0.000000 0.000000\n-3.133480 5.427347 -0.000000\n-0.000000 -0.000000 10.302249\nBa Dy Co O\n2 2 8 14\ndirect\n0.666667 0.333333 0.507053 Ba\n0.333333 0.666667 0.007053 Ba\n0.666667 0.333333 0.880556 Dy\n0.333333 0.666667 0.380556 Dy\n0.000000 0.000000 0.426707 Co\n0.000000 0.000000 0.926707 Co\n0.173070 0.826931 0.685702 Co\n0.346139 0.173070 0.185701 Co\n0.826930 0.653862 0.185701 Co\n0.173070 0.346139 0.685702 Co\n0.653862 0.826931 0.685702 Co\n0.826930 0.173070 0.185701 Co\n0.999961 0.499980 0.251639 O\n0.840023 0.159978 0.002414 O\n0.499980 0.999961 0.751639 O\n0.000040 0.500021 0.751639 O\n0.500020 0.499980 0.251639 O\n0.000000 0.000000 0.246521 O\n0.000000 0.000000 0.746521 O\n0.159978 0.840023 0.502414 O\n0.319955 0.159978 0.002414 O\n0.840023 0.680045 0.002414 O\n0.159978 0.319955 0.502414 O\n0.680045 0.840023 0.502414 O\n0.500020 0.000039 0.251639 O\n0.499980 0.500021 0.751639 O\n",
"nsites": 26,
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{
"id": "jvasp-111478",
"created_at": "2022-09-04T14:38:40.284247Z",
"updated_at": "2022-09-04T14:38:40.284269Z",
"structure_string": "Ba1 In1 Fe4 O7\n1.0\n5.455122 0.000000 3.149516\n1.818374 5.143138 3.149516\n0.000000 0.000000 6.299033\nBa In Fe O\n1 1 4 7\ndirect\n0.749999 0.750000 0.750001 Ba\n0.000000 0.000000 0.000000 In\n0.380441 0.380441 0.380442 Fe\n0.380441 0.380441 0.858677 Fe\n0.380440 0.858677 0.380442 Fe\n0.858676 0.380441 0.380442 Fe\n0.755681 0.244319 0.244319 O\n0.244318 0.755682 0.755682 O\n0.244318 0.755682 0.244319 O\n0.755681 0.244319 0.755682 O\n0.244318 0.244319 0.755682 O\n0.755681 0.755682 0.244320 O\n0.250000 0.250000 0.250000 O\n",
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{
"id": "jvasp-27515",
"created_at": "2022-09-04T14:36:37.977007Z",
"updated_at": "2022-09-04T14:36:37.977034Z",
"structure_string": "Na2 Be8 Sb2 O14\n1.0\n2.742216 -4.749657 0.000000\n2.742216 4.749657 0.000000\n0.000000 0.000000 8.939261\nNa Be Sb O\n2 8 2 14\ndirect\n0.666668 0.333334 0.874060 Na\n0.333334 0.666668 0.374060 Na\n0.331146 0.165573 0.186652 Be\n0.000000 0.000000 0.439211 Be\n0.000000 0.000000 0.939211 Be\n0.834429 0.668855 0.186652 Be\n0.668855 0.834429 0.686652 Be\n0.165573 0.331146 0.686652 Be\n0.834429 0.165573 0.186652 Be\n0.165573 0.834429 0.686652 Be\n0.666668 0.333334 0.499553 Sb\n0.333334 0.666668 0.999553 Sb\n0.505018 0.010035 0.129130 O\n0.505018 0.494983 0.129130 O\n0.494984 0.989966 0.629130 O\n0.010035 0.505018 0.629130 O\n0.989966 0.494984 0.129130 O\n0.494983 0.505018 0.629130 O\n0.321465 0.160733 0.371080 O\n0.160733 0.321465 0.871080 O\n0.678536 0.839269 0.871080 O\n0.000000 0.000000 0.124586 O\n0.000000 0.000000 0.624586 O\n0.160733 0.839268 0.871080 O\n0.839268 0.160733 0.371080 O\n0.839269 0.678536 0.371080 O\n",
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{
"id": "jvasp-96869",
"created_at": "2022-09-04T14:35:45.110192Z",
"updated_at": "2022-09-04T14:35:45.110217Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n5.017111 6.048917 -0.902909\n-5.017111 6.048917 0.902909\n-0.256975 0.000000 11.466099\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.781908 0.781908 0.250000 Np\n0.218092 0.218093 0.750000 Np\n0.590337 0.077498 0.441199 H\n0.710095 0.434612 0.864044 H\n0.434611 0.710095 0.635956 H\n0.289905 0.565389 0.135956 H\n0.565389 0.289906 0.364044 H\n0.530704 0.774678 0.007106 H\n0.774678 0.530704 0.492894 H\n0.469296 0.225323 0.992894 H\n0.225322 0.469297 0.507106 H\n0.498084 0.655992 0.888507 H\n0.655991 0.498085 0.611493 H\n0.501916 0.344009 0.111493 H\n0.344009 0.501916 0.388507 H\n0.077498 0.590337 0.058801 H\n0.409664 0.922503 0.558801 H\n0.922502 0.409664 0.941199 H\n0.637522 0.115858 0.690788 H\n0.824164 0.171741 0.150581 H\n0.828259 0.175836 0.650581 H\n0.175836 0.828260 0.849419 H\n0.362478 0.884143 0.309212 H\n0.884143 0.362478 0.190788 H\n0.007367 0.635731 0.606286 H\n0.171741 0.824165 0.349419 H\n0.115857 0.637523 0.809212 H\n0.021587 0.167541 0.495223 H\n0.832459 0.978413 0.995223 H\n0.978413 0.832460 0.504777 H\n0.364269 0.992634 0.106286 H\n0.992633 0.364270 0.393714 H\n0.635731 0.007367 0.893714 H\n0.167541 0.021587 0.004777 H\n0.263646 0.414201 0.004951 C\n0.585799 0.736355 0.504951 C\n0.414201 0.263646 0.495049 C\n0.736354 0.585800 0.995049 C\n0.914204 0.153812 0.327295 C\n0.846188 0.085797 0.827295 C\n0.153812 0.914204 0.172705 C\n0.085796 0.846188 0.672705 C\n0.320344 0.424330 0.460526 N\n0.424330 0.320344 0.039474 N\n0.575670 0.679656 0.960526 N\n0.543357 0.208098 0.434950 N\n0.208098 0.543357 0.065050 N\n0.456643 0.791903 0.565050 N\n0.791902 0.456644 0.934950 N\n0.679656 0.575671 0.539474 N\n0.762355 0.022440 0.912238 N\n0.977561 0.237645 0.412238 N\n0.237645 0.977561 0.087762 N\n0.123885 0.764794 0.786187 N\n0.764793 0.123885 0.713813 N\n0.876115 0.235207 0.213813 N\n0.235207 0.876116 0.286187 N\n0.022439 0.762356 0.587762 N\n0.547337 0.547337 0.250000 Cl\n0.452663 0.452664 0.750000 Cl\n0.614469 0.835955 0.414920 O\n0.835955 0.614469 0.085080 O\n0.109584 0.001813 0.644954 O\n0.001812 0.109584 0.855046 O\n0.890416 0.998188 0.355046 O\n0.949243 0.615406 0.353170 O\n0.384594 0.050758 0.853170 O\n0.050757 0.384595 0.646830 O\n0.615406 0.949243 0.146830 O\n0.164045 0.385532 0.914920 O\n0.998188 0.890417 0.144954 O\n0.385531 0.164046 0.585080 O\n",
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"formula_full": "Np2 H32 C8 N16 Cl2 O12",
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{
"id": "jvasp-112230",
"created_at": "2022-09-04T14:38:43.913680Z",
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"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.254708 -0.330059 -0.265821\n-1.608486 4.735076 0.003234\n0.011922 0.287163 10.195558\nH Pb C S O\n8 1 6 1 4\ndirect\n0.269426 0.283884 0.316869 H\n0.639459 0.300768 0.409554 H\n0.251661 0.705649 0.432512 H\n0.214924 0.406036 0.536152 H\n0.077505 0.713075 0.740231 H\n0.844722 0.410763 0.637720 H\n0.316773 0.308886 0.761744 H\n0.666338 0.285962 0.855659 H\n0.283627 0.972124 0.086862 Pb\n0.553287 0.645184 0.904686 C\n0.574961 0.439792 0.802584 C\n0.823829 0.582390 0.696470 C\n0.717897 0.640313 0.267101 C\n0.504862 0.434824 0.369370 C\n0.389756 0.577960 0.475869 C\n0.722292 0.831795 0.584868 S\n0.793240 0.895201 0.922121 O\n0.712747 0.892200 0.250385 O\n0.289029 0.555516 0.973184 O\n0.897577 0.549565 0.198184 O\n",
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{
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"created_at": "2022-09-04T14:37:52.832490Z",
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"structure_string": "Cu2 Si2 H16 O8 F12\n1.0\n6.566126 0.069512 0.000000\n-2.169442 5.883782 0.000000\n0.000000 0.000000 9.311457\nCu Si H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 -0.000000 0.500000 Si\n0.245001 0.295121 0.599394 H\n0.245001 0.795121 0.900607 H\n0.755000 0.704878 0.400606 H\n0.319739 0.558546 0.654307 H\n0.680261 0.941453 0.154306 H\n0.680261 0.441453 0.345694 H\n0.319739 0.058546 0.845694 H\n0.755000 0.204878 0.099394 H\n0.964077 0.213252 0.288645 H\n0.964077 0.713252 0.211355 H\n0.035924 0.786747 0.711356 H\n0.201664 0.894149 0.213662 H\n0.798336 0.605850 0.713662 H\n0.798336 0.105850 0.786339 H\n0.201664 0.394149 0.286339 H\n0.035923 0.286747 0.788645 H\n0.192536 0.418670 0.636097 O\n0.807464 0.081329 0.136097 O\n0.192536 0.918670 0.863903 O\n0.807464 0.581329 0.363903 O\n0.919821 0.684117 0.649726 O\n0.919821 0.184117 0.850274 O\n0.080180 0.315882 0.350274 O\n0.080180 0.815882 0.149726 O\n0.686415 0.213889 0.593165 F\n0.707092 0.930111 0.424075 F\n0.292908 0.569888 0.924075 F\n0.292908 0.069888 0.575925 F\n0.707092 0.430111 0.075925 F\n0.509912 0.181114 0.358706 F\n0.490088 0.318885 0.858706 F\n0.490088 0.818885 0.641295 F\n0.509912 0.681114 0.141294 F\n0.313586 0.786110 0.406835 F\n0.686415 0.713889 0.906835 F\n0.313586 0.286110 0.093165 F\n",
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{
"id": "jvasp-112220",
"created_at": "2022-09-04T14:38:42.130489Z",
"updated_at": "2022-09-04T14:38:42.130521Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.288427 0.037627 0.319547\n2.096558 4.632684 0.142486\n-0.091975 0.042321 10.161175\nH Pb C S O\n8 1 6 1 4\ndirect\n0.094630 0.616348 0.307750 H\n0.743430 0.599694 0.401963 H\n0.514731 0.196201 0.425300 H\n0.266963 0.496484 0.528357 H\n0.691825 0.197582 0.732994 H\n0.642020 0.497338 0.629642 H\n0.062031 0.600434 0.756275 H\n0.694087 0.617096 0.850360 H\n0.734801 0.932494 0.079155 Pb\n0.153905 0.260495 0.898288 C\n0.933050 0.467017 0.796696 C\n0.823249 0.325692 0.689580 C\n0.989921 0.259829 0.260102 C\n0.005238 0.466282 0.361557 C\n0.255947 0.324905 0.468698 C\n0.164383 0.074441 0.579359 S\n0.156257 0.010328 0.915105 O\n0.236847 0.009744 0.243300 O\n0.331845 0.349375 0.966654 O\n0.723274 0.348761 0.191789 O\n",
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{
"id": "jvasp-104012",
"created_at": "2022-09-04T14:36:52.195431Z",
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"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.289546 0.014421 0.315049\n2.121241 4.621675 0.170634\n-0.080894 -0.018050 10.160896\nH Pb C S O\n8 1 6 1 4\ndirect\n0.055210 0.694850 0.318612 H\n0.703966 0.678411 0.412849 H\n0.475216 0.274781 0.436342 H\n0.227514 0.575186 0.539257 H\n0.652090 0.276799 0.744027 H\n0.602532 0.576403 0.640542 H\n0.022312 0.679453 0.767225 H\n0.654391 0.696163 0.861301 H\n0.695248 0.011380 0.090180 Pb\n0.114229 0.339530 0.909318 C\n0.893349 0.546079 0.807676 C\n0.783618 0.404773 0.700585 C\n0.950414 0.338439 0.271127 C\n0.965764 0.544908 0.372496 C\n0.216451 0.403587 0.479693 C\n0.124845 0.153341 0.590513 S\n0.116604 0.089402 0.926203 O\n0.197388 0.088403 0.254357 O\n0.292211 0.428336 0.977648 O\n0.683688 0.427356 0.202836 O\n",
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"density_atomic": 0.09938059554290636,
"volume": 201.24652997642022,
"volume_molar": 6.059674654897811,
"formula_full": "H8 Pb1 C6 S1 O4",
"formula_reduced": "H8PbC6SO4",
"formula_anonymous": "ABC4D6E8",
"energy_above_hull": 4.308628241,
"spacegroup": 5
},
{
"id": "jvasp-33781",
"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sb",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sb",
"density": 2.6509460622414696,
"density_atomic": 0.05434425503819978,
"volume": 441.6290182491207,
"volume_molar": 11.081467131653389,
"formula_full": "Sb2 H8 N2 Cl12",
"formula_reduced": "SbH4NCl6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 1.7404753129166668,
"spacegroup": 15
},
{
"id": "jvasp-32119",
"created_at": "2022-09-04T14:36:52.527552Z",
"updated_at": "2022-09-04T14:36:52.527572Z",
"structure_string": "H8 W2 N2 Cl12\n1.0\n0.000000 6.229761 0.000000\n-6.013017 3.114881 -0.038922\n-2.383704 -0.000000 11.922336\nH W N Cl\n8 2 2 12\ndirect\n0.013406 0.982593 0.820579 H\n0.884275 0.857370 0.754354 H\n0.004000 0.982593 0.320579 H\n0.258355 0.857370 0.254354 H\n0.741645 0.142629 0.745646 H\n0.996000 0.017407 0.679422 H\n0.115725 0.142630 0.245646 H\n0.986594 0.017407 0.179422 H\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.090593 -0.000000 0.250000 N\n0.909407 -0.000001 0.750000 N\n0.312589 0.164894 0.603288 Cl\n0.477482 0.835105 0.896713 Cl\n0.687411 0.835105 0.396712 Cl\n0.208257 0.700209 0.534361 Cl\n0.802695 0.576268 0.663872 Cl\n0.378965 0.423731 0.836128 Cl\n0.091533 0.700209 0.034360 Cl\n0.908467 0.299791 0.965640 Cl\n0.621035 0.576268 0.163872 Cl\n0.197305 0.423732 0.336128 Cl\n0.791743 0.299792 0.465640 Cl\n0.522518 0.164895 0.103288 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"W",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-W",
"density": 3.0790576312549383,
"density_atomic": 0.0536691079416664,
"volume": 447.1846266959736,
"volume_molar": 11.220869865296693,
"formula_full": "H8 W2 N2 Cl12",
"formula_reduced": "H4WNCl6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.3743039712500003,
"spacegroup": 15
}
]
}