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"results": [
{
"id": "jvasp-30325",
"created_at": "2022-09-04T14:38:02.112093Z",
"updated_at": "2022-09-04T14:38:02.112103Z",
"structure_string": "Sb4 P4 O16\n1.0\n6.804726 0.000000 0.000000\n0.000000 9.415235 0.000000\n-0.000000 0.000000 5.074818\nSb P O\n4 4 16\ndirect\n0.250000 0.338574 0.679331 Sb\n0.250000 0.838573 0.820669 Sb\n0.750000 0.161426 0.179331 Sb\n0.750000 0.661426 0.320669 Sb\n0.250000 0.108487 0.203725 P\n0.250000 0.608487 0.296275 P\n0.750000 0.391513 0.703725 P\n0.750000 0.891513 0.796276 P\n0.750000 0.856874 0.494084 O\n0.750000 0.356874 0.005916 O\n0.750000 0.056149 0.810456 O\n0.750000 0.556148 0.689545 O\n0.568487 0.328175 0.564973 O\n0.568487 0.828175 0.935028 O\n0.431514 0.671824 0.435027 O\n0.250000 0.443851 0.310456 O\n0.250000 0.643126 -0.005916 O\n0.250000 0.943851 0.189544 O\n0.931514 0.328175 0.564973 O\n0.250000 0.143126 0.505916 O\n0.068487 0.671824 0.435027 O\n0.068487 0.171824 0.064973 O\n0.431514 0.171824 0.064973 O\n0.931514 0.828175 0.935028 O\n",
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{
"id": "jvasp-4285",
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"structure_string": "Sb8 S12\n1.0\n3.889911 0.000000 0.000000\n0.000000 11.199032 0.000000\n0.000000 0.000000 11.472339\nSb S\n8 12\ndirect\n0.750000 0.964672 0.349747 Sb\n0.250000 0.035328 0.650253 Sb\n0.250000 0.464672 0.150253 Sb\n0.750000 0.535328 0.849747 Sb\n0.250000 0.673232 0.474348 Sb\n0.750000 0.326768 0.525653 Sb\n0.750000 0.173232 0.025652 Sb\n0.250000 0.826768 0.974348 Sb\n0.750000 0.307923 0.207929 S\n0.250000 0.692076 0.792071 S\n0.750000 0.625150 0.049795 S\n0.250000 0.374849 0.950205 S\n0.250000 0.125150 0.450205 S\n0.250000 0.440665 0.624157 S\n0.750000 0.940664 0.875843 S\n0.250000 0.059335 0.124157 S\n0.750000 0.192077 0.707929 S\n0.750000 0.559335 0.375843 S\n0.750000 0.874849 0.549795 S\n0.250000 0.807923 0.292071 S\n",
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"formula_full": "Sb8 S12",
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},
{
"id": "jvasp-54967",
"created_at": "2022-09-04T14:38:02.273100Z",
"updated_at": "2022-09-04T14:38:02.273122Z",
"structure_string": "Rb4 Yb4 Br12\n1.0\n7.645503 0.000000 0.000000\n-0.000000 7.963696 0.000000\n0.000000 0.000000 11.086886\nYb Rb Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.479411 0.565953 0.750000 Rb\n0.520588 0.434048 0.250000 Rb\n0.979411 0.934048 0.250000 Rb\n0.020589 0.065952 0.750000 Rb\n0.803466 0.200484 0.460041 Br\n0.696533 0.700484 0.460041 Br\n0.196533 0.799517 0.539959 Br\n0.920581 0.489042 0.750000 Br\n0.803466 0.200484 0.039959 Br\n0.420581 0.010958 0.250000 Br\n0.079419 0.510958 0.250000 Br\n0.579419 0.989043 0.750000 Br\n0.303466 0.299517 0.539959 Br\n0.303466 0.299517 0.960041 Br\n0.696533 0.700484 0.039959 Br\n0.196533 0.799517 0.960041 Br\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.029627818629976124,
"volume": 675.0412593576795,
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"spacegroup": 62
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{
"id": "jvasp-46771",
"created_at": "2022-09-04T14:38:02.460946Z",
"updated_at": "2022-09-04T14:38:02.460968Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n5.176028 0.000000 0.000000\n-0.000000 6.285551 0.000000\n0.000000 0.000000 10.598281\nLi Mn O F\n4 8 4 12\ndirect\n0.520511 0.750000 0.089317 Li\n0.020511 0.250000 0.410683 Li\n0.979489 0.750000 0.589317 Li\n0.479489 0.250000 0.910683 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.507735 0.250000 0.239091 Mn\n0.007735 0.750000 0.260909 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.992266 0.250000 0.739091 Mn\n0.492265 0.750000 0.760909 Mn\n0.837362 0.250000 0.915743 O\n0.337362 0.750000 0.584256 O\n0.662639 0.250000 0.415743 O\n0.162639 0.750000 0.084257 O\n0.294806 0.250000 0.069888 F\n0.711481 0.523455 0.168243 F\n0.711481 0.976544 0.168243 F\n0.211481 0.023455 0.331757 F\n0.211481 0.476544 0.331757 F\n0.794806 0.750000 0.430112 F\n0.205194 0.250000 0.569888 F\n0.788520 0.976544 0.668243 F\n0.788520 0.523455 0.668243 F\n0.288519 0.476544 0.831757 F\n0.288519 0.023455 0.831757 F\n0.705194 0.750000 0.930112 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density": 3.656424961301214,
"density_atomic": 0.08120497363725232,
"volume": 344.8064662280139,
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"formula_full": "Li4 Mn8 O4 F12",
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{
"id": "jvasp-46099",
"created_at": "2022-09-04T14:38:02.491789Z",
"updated_at": "2022-09-04T14:38:02.491820Z",
"structure_string": "Mg4 Sn4 O12\n1.0\n5.316359 -0.000000 0.000000\n0.000000 5.437297 0.000000\n0.000000 0.000000 7.816916\nMg Sn O\n4 4 12\ndirect\n0.998066 0.958152 0.750000 Mg\n0.501935 0.458152 0.750000 Mg\n0.498066 0.541848 0.250000 Mg\n0.001935 0.041848 0.250000 Mg\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.830162 0.824719 0.071954 O\n0.669838 0.324719 0.428046 O\n0.669838 0.324719 0.071954 O\n0.635294 0.088538 0.750000 O\n0.364706 0.911462 0.250000 O\n0.169838 0.175281 0.571955 O\n0.330162 0.675282 0.571955 O\n0.169838 0.175281 0.928046 O\n0.830162 0.824719 0.428046 O\n0.135294 0.411462 0.250000 O\n0.330162 0.675282 0.928046 O\n0.864707 0.588538 0.750000 O\n",
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"density": 5.614869513404082,
"density_atomic": 0.08851098921550271,
"volume": 225.9606425966483,
"volume_molar": 6.80383397968534,
"formula_full": "Mg4 Sn4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-40672",
"created_at": "2022-09-04T14:38:02.650852Z",
"updated_at": "2022-09-04T14:38:02.650873Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.004806 -0.000000 0.000000\n0.000000 6.328723 0.000000\n0.000000 0.000000 9.336023\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.527097 0.250000 0.146795 Mn\n0.027096 0.750000 0.353205 Mn\n0.972905 0.250000 0.646795 Mn\n0.472904 0.750000 0.853205 Mn\n0.460058 0.250000 0.820081 P\n0.960058 0.750000 0.679918 P\n0.039943 0.250000 0.320081 P\n0.539943 0.750000 0.179918 P\n0.328587 0.447386 0.889031 O\n0.894957 0.750000 0.844041 O\n0.394957 0.250000 0.655959 O\n0.828587 0.552614 0.610969 O\n0.828587 0.947385 0.610969 O\n0.265397 0.750000 0.651526 O\n0.734603 0.250000 0.348474 O\n0.671414 0.947385 0.110970 O\n0.171413 0.052614 0.389030 O\n0.605044 0.750000 0.344041 O\n0.105043 0.250000 0.155959 O\n0.671414 0.552614 0.110970 O\n0.328587 0.052614 0.889031 O\n0.234603 0.750000 0.151526 O\n0.171413 0.447386 0.389030 O\n0.765398 0.250000 0.848474 O\n",
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"volume": 295.7094804505114,
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"formula_full": "Li4 Mn4 P4 O16",
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},
{
"id": "jvasp-55961",
"created_at": "2022-09-04T14:38:02.845012Z",
"updated_at": "2022-09-04T14:38:02.845032Z",
"structure_string": "As16 S12\n1.0\n7.995687 -0.000000 0.000000\n-0.000000 9.054419 0.000000\n0.000000 0.000000 10.274813\nAs S\n16 12\ndirect\n0.090602 0.141745 0.277172 As\n0.750000 0.659391 0.440331 As\n0.250000 0.340609 0.559669 As\n0.250000 0.840609 0.940331 As\n0.750000 0.031719 0.574306 As\n0.250000 0.968281 0.425693 As\n0.750000 0.531719 0.925693 As\n0.250000 0.468281 0.074307 As\n0.750000 0.159391 0.059669 As\n0.409398 0.141745 0.277172 As\n0.590603 0.358255 0.777172 As\n0.090602 0.641745 0.222828 As\n0.909398 0.358255 0.777172 As\n0.409398 0.641745 0.222828 As\n0.590603 0.858255 0.722828 As\n0.909398 0.858255 0.722828 As\n0.535602 0.167814 0.912215 S\n0.035602 0.832186 0.087785 S\n0.035602 0.332186 0.412215 S\n0.535602 0.667814 0.587785 S\n0.464398 0.832186 0.087785 S\n0.250000 0.095250 0.613942 S\n0.750000 0.904750 0.386057 S\n0.750000 0.404750 0.113943 S\n0.250000 0.595250 0.886057 S\n0.464398 0.332186 0.412215 S\n0.964399 0.167814 0.912215 S\n0.964399 0.667814 0.587785 S\n",
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{
"id": "jvasp-46362",
"created_at": "2022-09-04T14:38:02.712189Z",
"updated_at": "2022-09-04T14:38:02.712218Z",
"structure_string": "Mg4 Co4 O12\n1.0\n0.000000 5.121338 -0.000687\n4.883812 0.000000 0.000000\n0.000000 -0.000933 -7.158146\nMg Co O\n4 4 12\ndirect\n0.928180 0.020004 0.250001 Mg\n0.428180 0.479996 0.250001 Mg\n0.571821 0.520004 0.750000 Mg\n0.071821 0.979996 0.750000 Mg\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.808034 0.815035 0.933225 O\n0.308035 0.684964 0.566775 O\n0.308034 0.684965 0.933225 O\n0.053955 0.630204 0.250000 O\n0.946046 0.369796 0.750001 O\n0.191966 0.184964 0.433226 O\n0.691966 0.315036 0.433226 O\n0.191967 0.184965 0.066776 O\n0.808035 0.815036 0.566775 O\n0.446046 0.130204 0.750001 O\n0.691967 0.315035 0.066776 O\n0.553955 0.869795 0.250000 O\n",
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{
"id": "jvasp-49923",
"created_at": "2022-09-04T14:38:03.106551Z",
"updated_at": "2022-09-04T14:38:03.106568Z",
"structure_string": "Sm4 Tl4 O12\n1.0\n5.681136 0.000000 0.000000\n0.000000 6.079097 0.000000\n0.000000 0.000000 8.572873\nSm Tl O\n4 4 12\ndirect\n0.973489 0.070067 0.250000 Sm\n0.473489 0.429933 0.750000 Sm\n0.526512 0.570067 0.250000 Sm\n0.026512 0.929934 0.750000 Sm\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.810658 0.812069 0.080936 O\n0.310658 0.687932 0.580936 O\n0.310658 0.687932 0.919063 O\n0.843889 0.577523 0.750000 O\n0.156112 0.422478 0.250000 O\n0.189343 0.187932 0.580936 O\n0.689343 0.312069 0.419064 O\n0.189343 0.187932 0.919063 O\n0.810658 0.812069 0.419064 O\n0.656112 0.077523 0.750000 O\n0.689343 0.312069 0.080936 O\n0.343889 0.922478 0.250000 O\n",
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{
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"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",
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{
"id": "jvasp-55936",
"created_at": "2022-09-04T14:38:03.129343Z",
"updated_at": "2022-09-04T14:38:03.129366Z",
"structure_string": "As8 O16\n1.0\n5.343042 -0.000000 0.000000\n-0.000000 7.304757 0.000000\n0.000000 0.000000 8.544340\nAs O\n8 16\ndirect\n0.250000 0.700410 0.768608 As\n0.750000 0.299590 0.231392 As\n0.750000 0.200410 0.731392 As\n0.250000 0.799590 0.268608 As\n0.250000 0.328393 0.569629 As\n0.750000 0.671608 0.430371 As\n0.750000 0.828393 0.930371 As\n0.250000 0.171608 0.069629 As\n0.505230 0.320822 0.080593 O\n0.005231 0.679178 0.919407 O\n0.505230 0.179178 0.580593 O\n0.005231 0.820823 0.419407 O\n0.494769 0.679178 0.919407 O\n0.994769 0.320822 0.080593 O\n0.250000 0.054449 0.249305 O\n0.250000 0.054151 0.902684 O\n0.750000 0.554449 0.250695 O\n0.250000 0.445551 0.749305 O\n0.994769 0.179178 0.580593 O\n0.750000 0.945849 0.097317 O\n0.750000 0.554151 0.597317 O\n0.250000 0.445849 0.402683 O\n0.750000 0.945551 0.750695 O\n0.494769 0.820823 0.419407 O\n",
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{
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"created_at": "2022-09-04T14:38:03.202471Z",
"updated_at": "2022-09-04T14:38:03.202494Z",
"structure_string": "Co8 Si4 O16\n1.0\n4.868089 0.000000 0.000000\n0.000000 5.915128 0.000000\n0.000000 0.000000 10.155555\nCo Si O\n8 4 16\ndirect\n0.507258 0.250000 0.230573 Co\n0.992742 0.250000 0.730573 Co\n0.492742 0.750000 0.769427 Co\n0.007258 0.750000 0.269427 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.569367 0.750000 0.093910 Si\n0.069367 0.250000 0.406090 Si\n0.430633 0.250000 0.906090 Si\n0.930633 0.750000 0.593910 Si\n0.732612 0.250000 0.408180 O\n0.232612 0.750000 0.091820 O\n0.791064 0.750000 0.443839 O\n0.291064 0.250000 0.056161 O\n0.208936 0.250000 0.556161 O\n0.708936 0.750000 0.943839 O\n0.716319 0.971368 0.164962 O\n0.716319 0.528633 0.164962 O\n0.283681 0.471367 0.835038 O\n0.783681 0.528633 0.664963 O\n0.283681 0.028633 0.835038 O\n0.783681 0.971368 0.664963 O\n0.267388 0.750000 0.591820 O\n0.216319 0.471367 0.335038 O\n0.216319 0.028633 0.335038 O\n0.767388 0.250000 0.908181 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 4.7686735598394305,
"density_atomic": 0.09574844119905826,
"volume": 292.4329592143313,
"volume_molar": 6.289544440185865,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.9192320571428567,
"spacegroup": 62
}
]
}