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{
"id": "jvasp-54801",
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"updated_at": "2022-09-04T14:37:43.556134Z",
"structure_string": "Hf10 Sb18\n1.0\n8.869779 -0.000000 0.000000\n0.000000 8.869779 -0.000000\n-0.000000 0.000000 8.714583\nHf Sb\n10 18\ndirect\n-0.000000 0.500000 0.255979 Hf\n0.293256 0.394680 0.732785 Hf\n0.706744 0.605320 0.732785 Hf\n0.105320 0.793257 0.732785 Hf\n0.394680 0.706744 0.267214 Hf\n0.206744 0.105320 0.267214 Hf\n0.894680 0.206744 0.732785 Hf\n0.605320 0.293256 0.267214 Hf\n0.500000 0.000000 0.744021 Hf\n0.793257 0.894680 0.267214 Hf\n0.420102 0.231613 0.997613 Sb\n0.403113 0.696618 0.620182 Sb\n0.231613 0.579898 0.002387 Sb\n-0.000000 0.500000 0.610008 Sb\n0.096888 0.803382 0.379818 Sb\n0.579898 0.768387 0.997613 Sb\n0.731613 0.079898 0.997613 Sb\n0.196618 0.096888 0.620182 Sb\n0.596888 0.303382 0.620182 Sb\n0.079898 0.268387 0.002387 Sb\n0.903113 0.196618 0.379818 Sb\n0.803382 0.903113 0.620182 Sb\n0.768387 0.420102 0.002387 Sb\n0.696618 0.596888 0.379818 Sb\n0.268387 0.920102 0.997613 Sb\n0.920102 0.731613 0.002387 Sb\n0.500000 0.000000 0.389991 Sb\n0.303382 0.403113 0.379818 Sb\n",
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{
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"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
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{
"id": "jvasp-45885",
"created_at": "2022-09-04T14:38:02.501857Z",
"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
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"volume": 284.7737710207896,
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{
"id": "jvasp-40679",
"created_at": "2022-09-04T14:37:53.896602Z",
"updated_at": "2022-09-04T14:37:53.896612Z",
"structure_string": "Mn11 Zn1 O16\n1.0\n-2.927488 2.927488 4.140494\n2.927488 -2.927488 4.140494\n5.952442 5.952442 0.000000\nMn Zn O\n11 1 16\ndirect\n0.500003 -0.000014 -0.006463 Mn\n-0.000000 0.250000 0.875000 Mn\n0.749985 0.750003 0.756463 Mn\n-0.000005 0.496756 0.503536 Mn\n0.500000 0.250000 0.627411 Mn\n0.250013 0.749996 0.756463 Mn\n0.000004 0.003244 0.503536 Mn\n0.246755 0.249996 0.246464 Mn\n0.753244 0.250003 0.246464 Mn\n0.499996 0.500013 -0.006463 Mn\n-0.000001 0.750000 0.122589 Mn\n0.499999 0.749999 0.375000 Zn\n0.239921 0.249988 0.502127 O\n0.499991 0.991104 0.756782 O\n0.741103 0.749991 0.993217 O\n0.500008 0.508895 0.756782 O\n0.230042 0.749986 0.519525 O\n-0.000000 0.515449 0.759420 O\n0.769956 0.750012 0.519525 O\n0.000012 0.010079 0.247872 O\n0.760079 0.250011 0.502127 O\n0.499986 0.480043 0.230475 O\n0.500013 0.019956 0.230475 O\n0.265448 0.250000 -0.009420 O\n-0.000001 0.984551 0.759420 O\n0.734551 0.249999 -0.009420 O\n-0.000012 0.489921 0.247872 O\n0.258895 0.750008 0.993217 O\n",
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{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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{
"id": "jvasp-52419",
"created_at": "2022-09-04T14:37:43.580921Z",
"updated_at": "2022-09-04T14:37:43.580947Z",
"structure_string": "Fe2 P2 H12 N2 O10\n1.0\n4.780007 0.000000 0.000000\n0.000000 5.684895 0.000000\n0.000000 0.000000 8.871192\nFe P H N O\n2 2 12 2 10\ndirect\n0.509689 0.500000 0.023568 Fe\n0.009689 0.000000 0.976432 Fe\n0.071303 0.500000 0.804816 P\n0.571303 0.000000 0.195184 P\n0.570550 0.138921 0.807161 H\n0.570550 0.861080 0.807161 H\n0.070550 0.638921 0.192839 H\n0.127170 0.150726 0.593504 H\n0.127170 0.849275 0.593504 H\n0.070550 0.361080 0.192839 H\n0.627171 0.650726 0.406496 H\n0.955792 0.000000 0.456046 H\n0.455792 0.500000 0.543954 H\n0.318284 0.000000 0.462937 H\n0.818284 0.500000 0.537062 H\n0.627171 0.349275 0.406496 H\n0.632529 0.500000 0.472495 N\n0.132529 0.000000 0.527505 N\n0.716060 0.218135 0.118967 O\n0.716060 0.781866 0.118967 O\n0.216060 0.281865 0.881033 O\n0.216060 0.718136 0.881033 O\n0.755239 0.500000 0.831224 O\n0.131824 0.500000 0.633262 O\n0.255239 0.000000 0.168776 O\n0.192484 0.500000 0.207771 O\n0.631824 0.000000 0.366738 O\n0.692484 0.000000 0.792229 O\n",
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"formula_full": "Fe2 P2 H12 N2 O10",
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{
"id": "jvasp-44550",
"created_at": "2022-09-04T14:37:54.341476Z",
"updated_at": "2022-09-04T14:37:54.341493Z",
"structure_string": "Sr4 Lu8 O16\n1.0\n3.327710 -0.000000 0.000000\n0.000000 9.952671 0.000000\n0.000000 0.000000 11.711247\nSr Lu O\n4 8 16\ndirect\n0.750000 0.246358 0.650882 Sr\n0.250000 0.253642 0.150881 Sr\n0.750000 0.746358 0.849119 Sr\n0.250000 0.753642 0.349119 Sr\n0.250000 0.926370 0.111865 Lu\n0.250000 0.921518 0.608725 Lu\n0.750000 0.573630 0.611865 Lu\n0.750000 0.578482 0.108725 Lu\n0.250000 0.421518 0.891275 Lu\n0.750000 0.078482 0.391275 Lu\n0.750000 0.073630 0.888135 Lu\n0.250000 0.426370 0.388135 Lu\n0.250000 0.518029 0.216723 O\n0.750000 0.878268 0.479875 O\n0.750000 0.790163 0.168547 O\n0.250000 0.709837 0.668547 O\n0.250000 0.621732 0.979875 O\n0.750000 0.574968 0.423969 O\n0.750000 0.481971 0.783277 O\n0.750000 0.074968 0.076031 O\n0.750000 0.378268 0.020125 O\n0.750000 0.290163 0.331453 O\n0.250000 0.209837 0.831453 O\n0.250000 0.121732 0.520125 O\n0.250000 0.925032 0.923969 O\n0.250000 0.018029 0.283277 O\n0.250000 0.425032 0.576032 O\n0.750000 0.981971 0.716723 O\n",
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"spacegroup": 62
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{
"id": "jvasp-48168",
"created_at": "2022-09-04T14:37:40.288161Z",
"updated_at": "2022-09-04T14:37:40.288173Z",
"structure_string": "Li8 Mn4 F16\n1.0\n-2.987644 6.077414 4.208549\n2.987644 -6.077414 4.208549\n5.975288 0.000000 0.000000\nLi Mn F\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.612510 0.887491 0.112510 Li\n0.387490 0.112510 0.387491 Li\n0.500000 0.500000 0.500000 Li\n0.745016 0.245017 0.750000 Li\n0.254984 0.754984 0.250000 Li\n0.612510 0.887491 0.612510 Li\n0.387490 0.112510 0.887491 Li\n0.264205 0.488879 0.887663 Mn\n0.988879 0.764205 0.612338 Mn\n0.011121 0.235795 0.387662 Mn\n0.735796 0.511121 0.112338 Mn\n0.257569 0.220360 0.018605 F\n0.616758 0.367732 0.851369 F\n0.383242 0.632269 0.602342 F\n0.132269 0.883242 0.351369 F\n0.720360 0.757569 0.481395 F\n0.509821 0.009821 0.750000 F\n0.490179 0.990179 0.250000 F\n0.742431 0.779640 0.981395 F\n0.867731 0.116758 0.648632 F\n0.616758 0.367732 0.397659 F\n0.383242 0.632269 0.148631 F\n0.012085 0.512084 0.250000 F\n0.987916 0.487916 0.750000 F\n0.867731 0.116758 0.102342 F\n0.279640 0.242431 0.518605 F\n0.132269 0.883242 0.897658 F\n",
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"volume": 305.66101302331435,
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"formula_full": "Li8 Mn4 F16",
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"spacegroup": 74
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{
"id": "jvasp-40654",
"created_at": "2022-09-04T14:38:02.945838Z",
"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
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{
"id": "jvasp-40991",
"created_at": "2022-09-04T14:37:57.430102Z",
"updated_at": "2022-09-04T14:37:57.430126Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.759844 0.001694\n9.059485 0.000000 0.000000\n0.000000 -4.318854 -6.417132\nLi Mn P O\n6 2 4 16\ndirect\n0.336499 0.131255 0.332143 Li\n0.000000 0.500000 0.000000 Li\n0.663501 0.631256 0.167858 Li\n0.000000 0.000000 0.500000 Li\n0.336499 0.368745 0.832143 Li\n0.663502 0.868745 0.667858 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.167521 0.822015 0.192189 P\n0.832479 0.322015 0.307812 P\n0.167522 0.677986 0.692189 P\n0.832479 0.177985 0.807812 P\n0.465595 0.651232 0.662308 O\n0.827328 0.879642 0.992336 O\n0.534405 0.151232 0.837692 O\n0.172673 0.379642 0.507664 O\n0.754295 0.407360 0.116540 O\n0.874349 0.154792 0.291787 O\n0.125651 0.845209 0.708213 O\n0.754295 0.092640 0.616539 O\n0.827327 0.620359 0.492336 O\n0.465595 0.848769 0.162308 O\n0.172673 0.120359 0.007664 O\n0.534405 0.348768 0.337693 O\n0.245705 0.907360 0.383461 O\n0.874349 0.345209 0.791787 O\n0.245706 0.592640 0.883461 O\n0.125651 0.654792 0.208213 O\n",
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"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.618425445812808,
"spacegroup": 14
},
{
"id": "jvasp-31872",
"created_at": "2022-09-04T14:38:02.984719Z",
"updated_at": "2022-09-04T14:38:02.984746Z",
"structure_string": "Ir4 F24\n1.0\n4.940801 -0.000000 0.000000\n-0.000000 8.527015 0.000000\n0.000000 0.000000 9.315857\nIr F\n4 24\ndirect\n0.589064 0.250000 0.126754 Ir\n0.910936 0.250000 0.626754 Ir\n0.410936 0.750000 0.873246 Ir\n0.089064 0.750000 0.373246 Ir\n0.931110 0.594504 0.257971 F\n0.068889 0.094504 0.742030 F\n0.103121 0.750000 0.754802 F\n0.896879 0.250000 0.245199 F\n0.568889 0.594504 0.757971 F\n0.603121 0.250000 0.745199 F\n0.068889 0.405497 0.742030 F\n0.431110 0.094504 0.242030 F\n0.251956 0.594416 0.988306 F\n0.717490 0.750000 0.992273 F\n0.782509 0.750000 0.492273 F\n0.431110 0.405497 0.242030 F\n0.396879 0.750000 0.254801 F\n0.751955 0.405585 0.511694 F\n0.248044 0.905585 0.488306 F\n0.282510 0.250000 0.007727 F\n0.568889 0.905497 0.757971 F\n0.748044 0.094416 0.011694 F\n0.217490 0.250000 0.507727 F\n0.931110 0.905497 0.257971 F\n0.251956 0.905585 0.988306 F\n0.248044 0.594416 0.488306 F\n0.748044 0.405585 0.011694 F\n0.751955 0.094416 0.511694 F\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-Ir",
"density": 5.182121549086677,
"density_atomic": 0.07134126876299311,
"volume": 392.4797033400176,
"volume_molar": 8.441314353416528,
"formula_full": "Ir4 F24",
"formula_reduced": "IrF6",
"formula_anonymous": "AB6",
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"spacegroup": 62
},
{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Ca-Ga-O",
"density": 3.205613112794988,
"density_atomic": 0.07319910435761258,
"volume": 382.5183415251453,
"volume_molar": 8.227068914093492,
"formula_full": "Ca4 Ga4 B4 O16",
"formula_reduced": "CaGaBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.7777070469047624,
"spacegroup": 37
}
]
}