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{
"id": "jvasp-119706",
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{
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"structure_string": "La1 Mo6 Se8\n1.0\n6.840362 0.003199 0.165950\n0.162051 6.838443 0.165950\n0.003274 0.003199 6.842373\nLa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.761030 0.438433 0.576616 Mo\n0.438432 0.576616 0.761030 Mo\n0.576616 0.761030 0.438433 Mo\n0.423383 0.238970 0.561567 Mo\n0.561567 0.423384 0.238969 Mo\n0.238969 0.561567 0.423384 Mo\n0.622161 0.246265 0.880694 Se\n0.880694 0.622163 0.246264 Se\n0.757605 0.757606 0.757606 Se\n0.246264 0.880695 0.622163 Se\n0.753735 0.119305 0.377837 Se\n0.242394 0.242394 0.242394 Se\n0.119305 0.377837 0.753735 Se\n0.377838 0.753735 0.119305 Se\n",
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{
"id": "jvasp-119709",
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"updated_at": "2022-09-04T14:38:52.236607Z",
"structure_string": "Li8 Mo6 O16\n1.0\n5.552464 -0.005075 9.683496\n2.575369 4.919081 9.683496\n-0.008395 -0.005075 11.162432\nLi Mo O\n8 6 16\ndirect\n0.245519 0.245518 0.245519 Li\n0.174145 0.174145 0.174145 Li\n0.825856 0.825853 0.825856 Li\n0.684629 0.684627 0.684629 Li\n0.754482 0.754480 0.754482 Li\n0.000000 0.000000 0.000000 Li\n0.500001 0.499999 0.500001 Li\n0.315372 0.315371 0.315372 Li\n0.267974 0.267972 0.714594 Mo\n0.732028 0.285405 0.732028 Mo\n0.285408 0.732026 0.732027 Mo\n0.267973 0.714593 0.267974 Mo\n0.732027 0.732026 0.285408 Mo\n0.714594 0.267972 0.267974 Mo\n0.113006 0.622162 0.113006 O\n0.377839 0.886993 0.886995 O\n0.871588 0.379643 0.379645 O\n0.886995 0.886993 0.377839 O\n0.116061 0.116061 0.116061 O\n0.627895 0.627893 0.627895 O\n0.379645 0.871587 0.379645 O\n0.622162 0.113005 0.113006 O\n0.379645 0.379643 0.871588 O\n0.883940 0.883937 0.883940 O\n0.113006 0.113005 0.622162 O\n0.886995 0.377836 0.886995 O\n0.620356 0.620355 0.128413 O\n0.372106 0.372105 0.372106 O\n0.128413 0.620355 0.620356 O\n0.620356 0.128411 0.620356 O\n",
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{
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"created_at": "2022-09-04T14:38:50.430758Z",
"updated_at": "2022-09-04T14:38:50.430784Z",
"structure_string": "Sm4 Mo4 O14\n1.0\n6.389721 -0.000000 3.689107\n2.129907 6.024287 3.689107\n-0.000000 -0.000000 7.378215\nSm Mo O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Sm\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Mo\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.958637 0.958638 0.541363 O\n0.250000 0.250000 0.250000 O\n0.708637 0.708638 0.291363 O\n0.541363 0.958638 0.958637 O\n0.541363 0.958638 0.541363 O\n0.291363 0.708638 0.708637 O\n0.958637 0.541363 0.958637 O\n0.000000 0.000000 0.000000 O\n0.708637 0.291363 0.291363 O\n0.958637 0.541363 0.541363 O\n0.291363 0.708638 0.291363 O\n0.291363 0.291363 0.708637 O\n0.541363 0.541363 0.958637 O\n0.708637 0.291363 0.708637 O\n",
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"formula_full": "Sm4 Mo4 O14",
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{
"id": "jvasp-119711",
"created_at": "2022-09-04T14:38:52.250916Z",
"updated_at": "2022-09-04T14:38:52.250949Z",
"structure_string": "V2 Cu5 H4 O12\n1.0\n5.422348 0.035910 -0.007428\n0.086030 6.251940 0.361483\n0.059269 -0.030262 6.875830\nV Cu H O\n2 5 4 12\ndirect\n0.443464 0.191469 0.686456 V\n0.556537 0.808532 0.313544 V\n0.996659 0.847482 0.660986 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.003342 0.152518 0.339014 Cu\n0.499386 0.682431 0.826006 Cu\n0.500615 0.317569 0.173993 Cu\n0.205111 0.886464 0.009969 H\n0.803264 0.471974 0.649514 H\n0.794890 0.113537 0.990031 H\n0.196736 0.528027 0.350486 H\n0.149367 0.118744 0.597706 O\n0.833379 0.222051 0.086206 O\n0.165976 0.418682 0.253065 O\n0.389197 0.020001 0.196032 O\n0.615705 0.612739 0.146262 O\n0.384296 0.387261 0.853737 O\n0.372294 0.705345 0.492607 O\n0.850634 0.881256 0.402293 O\n0.610804 0.979999 0.803967 O\n0.834025 0.581318 0.746934 O\n0.627707 0.294655 0.507392 O\n0.166622 0.777949 0.913793 O\n",
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"formula_full": "V2 Cu5 H4 O12",
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{
"id": "jvasp-119712",
"created_at": "2022-09-04T14:38:36.861464Z",
"updated_at": "2022-09-04T14:38:36.861484Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n8.574641 -0.015232 4.878680\n6.405753 5.697762 1.913549\n0.001541 -0.004059 6.792228\nV Cd P O\n4 2 4 20\ndirect\n0.636170 0.626689 0.088414 V\n0.161586 0.601273 0.613830 V\n0.648727 0.088414 0.626689 V\n0.623311 0.613830 0.601273 V\n0.001208 0.998792 0.998793 Cd\n0.251208 0.248792 0.248792 Cd\n0.213786 0.202450 0.785900 P\n0.464100 0.452136 0.036215 P\n0.797864 0.785899 0.202451 P\n0.047549 0.036214 0.452136 P\n0.248305 0.558289 0.278937 O\n0.013515 0.688649 0.965155 O\n0.082464 0.888460 0.637688 O\n0.428252 0.407261 0.575811 O\n0.561350 0.236484 0.917320 O\n0.902785 0.062752 0.382954 O\n0.187248 0.347215 0.598492 O\n0.588674 0.575811 0.407262 O\n0.691710 0.001695 0.335532 O\n0.332681 0.965154 0.688650 O\n0.651508 0.382953 0.062752 O\n0.674189 0.661325 0.821748 O\n0.914468 0.278937 0.558290 O\n0.612312 0.858611 0.167537 O\n0.971063 0.335532 0.001695 O\n0.361540 0.167536 0.858611 O\n0.391389 0.637687 0.888460 O\n0.867046 0.598492 0.347215 O\n0.842738 0.821748 0.661326 O\n0.284845 0.917319 0.236485 O\n",
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{
"id": "jvasp-119713",
"created_at": "2022-09-04T14:38:36.885842Z",
"updated_at": "2022-09-04T14:38:36.885862Z",
"structure_string": "K2 Cr4 Fe2 O16\n1.0\n5.538074 -0.000153 -0.000136\n-2.768490 7.489545 3.617841\n0.000032 -0.140555 8.500062\nK Cr Fe O\n2 4 2 16\ndirect\n0.499980 0.000000 0.500001 K\n0.000020 -0.000000 0.000001 K\n0.645694 0.291359 0.974216 Cr\n0.145686 0.291359 0.474217 Cr\n0.854306 0.708642 0.525782 Cr\n0.354313 0.708641 0.025782 Cr\n0.750001 0.500002 0.250001 Fe\n0.249999 0.499998 0.749998 Fe\n0.906482 0.313757 0.353951 O\n0.406511 0.313769 0.853936 O\n0.092773 0.686202 0.146122 O\n0.592756 0.686214 0.646108 O\n0.407227 0.313798 0.353878 O\n0.907241 0.313785 0.853891 O\n0.274477 0.549002 0.956764 O\n0.451511 0.903171 0.864948 O\n0.225523 0.451000 0.543232 O\n0.725536 0.451000 0.043234 O\n0.093491 0.686230 0.646062 O\n0.951530 0.903173 0.364947 O\n0.048486 0.096829 0.635051 O\n0.548470 0.096829 0.135053 O\n0.774462 0.549000 0.456767 O\n0.593515 0.686243 0.146048 O\n",
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],
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"formula_full": "K2 Cr4 Fe2 O16",
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{
"id": "jvasp-119714",
"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
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"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
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{
"id": "jvasp-119717",
"created_at": "2022-09-04T14:38:36.909277Z",
"updated_at": "2022-09-04T14:38:36.909301Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.512582 -0.007161 -0.090337\n3.240673 5.649199 -0.090151\n-0.105243 -0.060489 9.501151\nCr P O\n2 6 18\ndirect\n0.659532 0.672201 0.499905 Cr\n0.672185 0.659517 0.999907 Cr\n0.774292 0.936237 0.762109 P\n0.936234 0.774295 0.262133 P\n0.287238 0.772582 0.738646 P\n0.772570 0.287239 0.238676 P\n0.938107 0.287151 0.749104 P\n0.287149 0.938099 0.249041 P\n0.753549 0.053297 0.248474 O\n0.053298 0.753555 0.748454 O\n0.929242 0.419324 0.882521 O\n0.419441 0.929180 0.382423 O\n0.910174 0.647056 0.135588 O\n0.647025 0.910252 0.635549 O\n0.053026 0.190171 0.246086 O\n0.190179 0.053026 0.746110 O\n0.903058 0.410200 0.612250 O\n0.755158 0.189177 0.755822 O\n0.410085 0.903094 0.112152 O\n0.690391 0.916206 0.904053 O\n0.661534 0.436260 0.366757 O\n0.436340 0.661446 0.866696 O\n0.394483 0.671829 0.597876 O\n0.671716 0.394555 0.097925 O\n0.189178 0.755154 0.255811 O\n0.916275 0.690359 0.404087 O\n",
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{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
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{
"id": "jvasp-11972",
"created_at": "2022-09-04T14:36:08.286102Z",
"updated_at": "2022-09-04T14:36:08.286123Z",
"structure_string": "Mg12 Co12\n1.0\n6.887809 0.000000 3.976678\n2.295936 6.493889 3.976678\n0.000000 0.000000 7.953358\nMg Co\n12 12\ndirect\n0.078819 0.671181 0.671181 Mg\n0.671181 0.078819 0.671181 Mg\n0.671181 0.671181 0.078819 Mg\n0.078819 0.078819 0.671181 Mg\n0.078819 0.671181 0.078819 Mg\n0.328820 0.921181 0.328819 Mg\n0.921181 0.328819 0.921181 Mg\n0.921181 0.328819 0.328819 Mg\n0.328819 0.328819 0.921181 Mg\n0.921181 0.921181 0.328819 Mg\n0.671181 0.078819 0.078819 Mg\n0.328820 0.921181 0.921181 Mg\n0.500000 0.500000 0.500000 Co\n0.299392 0.601827 0.299392 Co\n0.601827 0.299392 0.299392 Co\n0.700609 0.398174 0.700609 Co\n0.398174 0.700609 0.700609 Co\n0.700609 0.700609 0.398174 Co\n0.299392 0.299392 0.299392 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.299392 0.299392 0.601827 Co\n0.700609 0.700609 0.700609 Co\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Co"
],
"chemical_system": "Co-Mg",
"density": 4.662474928769192,
"density_atomic": 0.06746441419284076,
"volume": 355.74310230276706,
"volume_molar": 8.92639598527643,
"formula_full": "Mg12 Co12",
"formula_reduced": "MgCo",
"formula_anonymous": "AB",
"energy_above_hull": 1.0036796714285716,
"spacegroup": 227
}
]
}