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{
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{
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{
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"structure_string": "Zn6 P4 S16\n1.0\n7.795668 0.000000 -0.000000\n0.000000 7.795668 0.000000\n-0.000000 0.000000 9.207524\nZn P S\n6 4 16\ndirect\n0.000000 0.500000 0.484100 Zn\n0.500000 0.000000 0.515900 Zn\n0.000000 0.500000 0.015900 Zn\n0.500000 0.000000 0.984100 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.243512 0.256488 0.250000 P\n0.256488 0.756488 0.750000 P\n0.756488 0.743512 0.250000 P\n0.743512 0.243512 0.750000 P\n0.233535 0.969721 0.874849 S\n0.530279 0.266465 0.625150 S\n0.469721 0.733535 0.625150 S\n0.266465 0.469721 0.374850 S\n0.733535 0.530279 0.374850 S\n0.030279 0.233535 0.125150 S\n0.766465 0.030279 0.874849 S\n0.747907 0.982304 0.359329 S\n0.982304 0.252093 0.640670 S\n0.017696 0.747907 0.640670 S\n0.252093 0.017696 0.359329 S\n0.517696 0.752093 0.140671 S\n0.247907 0.517696 0.859329 S\n0.482304 0.247907 0.140671 S\n0.969721 0.766465 0.125150 S\n0.752093 0.482304 0.859329 S\n",
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{
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"created_at": "2022-09-04T14:38:26.346990Z",
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"structure_string": "Mn2 Nb8 Se16\n1.0\n6.961045 -0.000000 0.000000\n-3.480522 6.028442 0.000000\n-0.000000 -0.000000 12.391524\nMn Nb Se\n2 8 16\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.492257 0.507742 0.750000 Nb\n0.492257 0.984515 0.750000 Nb\n0.507742 0.492257 0.250000 Nb\n0.015485 0.507742 0.750000 Nb\n0.507742 0.015485 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.984514 0.492257 0.250000 Nb\n0.833936 0.667874 0.614478 Se\n0.166063 0.833936 0.114479 Se\n0.332126 0.166063 0.885521 Se\n0.833936 0.667874 0.885521 Se\n0.833936 0.166063 0.885521 Se\n0.332126 0.166063 0.614478 Se\n0.833936 0.166063 0.614478 Se\n0.666666 0.333333 0.391003 Se\n0.166063 0.332126 0.385521 Se\n0.166063 0.833936 0.385521 Se\n0.333333 0.666666 0.608996 Se\n0.166063 0.332126 0.114479 Se\n0.666666 0.333333 0.108996 Se\n0.333333 0.666666 0.891003 Se\n0.667874 0.833936 0.385521 Se\n0.667874 0.833936 0.114479 Se\n",
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{
"id": "jvasp-44612",
"created_at": "2022-09-04T14:38:30.019903Z",
"updated_at": "2022-09-04T14:38:30.019932Z",
"structure_string": "Li6 Fe2 Si2 C2 O14\n1.0\n0.000000 4.941210 0.025707\n6.359260 0.000000 0.000000\n0.000000 -0.512360 -8.437657\nLi Fe Si C O\n6 2 2 2 14\ndirect\n0.234246 0.750000 0.112055 Li\n0.758554 0.984669 0.265062 Li\n0.758554 0.515331 0.265062 Li\n0.241446 0.484669 0.734938 Li\n0.241446 0.015331 0.734938 Li\n0.765754 0.250000 0.887945 Li\n0.208667 0.250000 0.346791 Fe\n0.791333 0.750000 0.653209 Fe\n0.718225 0.250000 0.580719 Si\n0.281775 0.750000 0.419281 Si\n0.281644 0.250000 0.033899 C\n0.718356 0.750000 0.966101 C\n0.538604 0.750000 0.845896 O\n0.823899 0.052440 0.693772 O\n0.823899 0.447560 0.693772 O\n0.380879 0.250000 0.558993 O\n0.175823 0.750000 0.598466 O\n0.824177 0.250000 0.401534 O\n0.636558 0.750000 0.109044 O\n0.176101 0.552440 0.306228 O\n0.176101 0.947560 0.306228 O\n0.461396 0.250000 0.154104 O\n0.029041 0.250000 0.061401 O\n0.970959 0.750000 0.938599 O\n0.619121 0.750000 0.441007 O\n0.363442 0.250000 0.890956 O\n",
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{
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"created_at": "2022-09-04T14:38:29.845681Z",
"updated_at": "2022-09-04T14:38:29.845707Z",
"structure_string": "Th4 P4 O18\n1.0\n5.893823 0.002406 -0.000000\n-1.461280 5.709800 -0.000000\n0.000000 0.000000 12.983574\nTh P O\n4 4 18\ndirect\n0.291986 0.708014 0.572148 Th\n0.708014 0.291986 0.427852 Th\n0.208014 0.791986 0.072148 Th\n0.791986 0.208015 0.927852 Th\n0.389342 0.610658 0.858639 P\n0.110658 0.889342 0.358640 P\n0.610658 0.389343 0.141360 P\n0.889342 0.110658 0.641360 P\n0.149645 0.515451 0.915397 O\n0.853756 0.146245 0.756038 O\n0.500000 0.500000 0.500000 O\n0.551739 0.448261 0.876054 O\n0.515451 0.149646 0.084602 O\n0.353756 0.646244 0.743961 O\n0.350354 0.984549 0.415398 O\n0.948261 0.051740 0.376054 O\n0.649645 0.015452 0.584602 O\n0.850354 0.484549 0.084602 O\n0.448261 0.551739 0.123945 O\n0.015451 0.649646 0.415398 O\n0.484549 0.850355 0.915397 O\n0.146244 0.853756 0.243962 O\n0.984548 0.350355 0.584602 O\n0.051739 0.948261 0.623945 O\n0.646244 0.353756 0.256038 O\n0.000000 0.000000 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:37:26.987217Z",
"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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{
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"structure_string": "Ca4 Co6 O16\n1.0\n2.918594 -5.055152 -0.000000\n2.918594 5.055152 0.000000\n-0.000000 -0.000000 10.400083\nCa Co O\n4 6 16\ndirect\n0.666666 0.333332 0.977394 Ca\n0.333332 0.666666 0.477394 Ca\n0.666666 0.333332 0.562082 Ca\n0.333332 0.666666 0.062082 Ca\n0.164475 0.328951 0.753849 Co\n0.835524 0.164475 0.253849 Co\n0.328951 0.164475 0.253849 Co\n0.835523 0.671048 0.253849 Co\n0.671048 0.835523 0.753849 Co\n0.164475 0.835524 0.753849 Co\n0.478508 0.521490 0.656275 O\n0.957016 0.478508 0.156275 O\n0.333332 0.666666 0.847155 O\n0.000000 0.000000 0.159166 O\n0.000000 0.000000 0.659166 O\n0.521490 0.478508 0.156275 O\n0.042983 0.521490 0.656275 O\n0.151920 0.848078 0.343443 O\n0.151921 0.303841 0.343443 O\n0.303841 0.151921 0.843442 O\n0.848078 0.151920 0.843442 O\n0.478508 0.957016 0.656275 O\n0.696157 0.848078 0.343443 O\n0.848078 0.696157 0.843442 O\n0.521490 0.042983 0.156275 O\n0.666666 0.333332 0.347155 O\n",
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{
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"structure_string": "Ca10 Si4 N12\n1.0\n-3.086642 -5.004027 0.501728\n-3.086642 5.004027 0.501728\n-0.018214 0.000000 -12.017490\nCa Si N\n10 4 12\ndirect\n0.729892 0.379371 0.261439 Ca\n0.379371 0.729892 0.261439 Ca\n0.270107 0.620628 0.738561 Ca\n0.620628 0.270107 0.738561 Ca\n0.089979 0.089979 0.207056 Ca\n0.910020 0.910020 0.792944 Ca\n0.811995 0.188004 0.500000 Ca\n0.188004 0.811995 0.500000 Ca\n0.758796 0.241203 -0.000000 Ca\n0.241203 0.758796 -0.000000 Ca\n0.323408 0.323408 0.931171 Si\n0.676590 0.676590 0.068828 Si\n0.349037 0.349037 0.425141 Si\n0.650962 0.650962 0.574859 Si\n0.356294 0.356294 0.574863 N\n0.093661 0.388359 0.362120 N\n0.388359 0.093661 0.362120 N\n0.906338 0.611639 0.637879 N\n0.611639 0.906338 0.637879 N\n0.947416 0.657319 0.127394 N\n0.657319 0.947416 0.127394 N\n0.052583 0.342679 0.872606 N\n0.342679 0.052583 0.872606 N\n0.390182 0.390182 0.085161 N\n0.609817 0.609817 0.914839 N\n0.643705 0.643705 0.425137 N\n",
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{
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"structure_string": "Nd6 U2 Cl6 O12\n1.0\n4.704731 -8.148833 0.000000\n4.704731 8.148833 -0.000000\n-0.000000 -0.000000 5.568289\nNd U Cl O\n6 2 6 12\ndirect\n0.596021 0.908064 0.750000 Nd\n0.403979 0.091936 0.250000 Nd\n0.091936 0.687957 0.750000 Nd\n0.312043 0.403979 0.750000 Nd\n0.687957 0.596021 0.250000 Nd\n0.908064 0.312043 0.250000 Nd\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.812342 0.753384 0.750000 Cl\n0.058958 0.812342 0.250000 Cl\n0.753384 0.941042 0.250000 Cl\n0.941042 0.187658 0.750000 Cl\n0.187658 0.246616 0.250000 Cl\n0.246616 0.058958 0.750000 Cl\n0.515046 0.364510 0.504641 O\n0.635490 0.150536 0.504641 O\n0.150536 0.515046 0.004641 O\n0.515046 0.364510 0.995359 O\n0.849464 0.484954 0.995359 O\n0.364510 0.849464 0.004641 O\n0.484954 0.635490 0.495359 O\n0.364510 0.849464 0.495359 O\n0.484954 0.635490 0.004641 O\n0.849464 0.484954 0.504641 O\n0.150536 0.515046 0.495359 O\n0.635490 0.150536 0.995359 O\n",
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{
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"created_at": "2022-09-04T14:37:27.301382Z",
"updated_at": "2022-09-04T14:37:27.301403Z",
"structure_string": "Mg4 Mn6 O16\n1.0\n2.899860 5.694973 0.000000\n-2.899860 5.694973 0.000000\n0.000000 0.000000 8.341550\nMg Mn O\n4 6 16\ndirect\n0.143663 0.143663 0.607210 Mg\n0.356336 0.356336 0.107210 Mg\n0.643663 0.643663 0.892790 Mg\n0.856336 0.856336 0.392790 Mg\n0.870801 0.370801 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.629199 0.129199 0.750000 Mn\n0.129199 0.629199 0.750000 Mn\n0.370801 0.870801 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000380 -0.000380 0.235015 O\n0.883511 0.344982 0.025862 O\n0.655017 0.116489 0.974138 O\n0.500380 0.500380 0.735015 O\n0.725478 0.725478 0.238086 O\n0.499620 0.499620 0.264985 O\n0.774521 0.774521 0.738086 O\n0.116489 0.655017 0.974138 O\n0.274522 0.274522 0.761914 O\n0.000380 0.000380 0.764985 O\n0.344982 0.883511 0.025862 O\n0.616489 0.155017 0.525862 O\n0.383511 0.844982 0.474138 O\n0.155017 0.616489 0.525862 O\n0.225478 0.225478 0.261914 O\n0.844982 0.383511 0.474138 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.115491900979282,
"density_atomic": 0.09436868299439655,
"volume": 275.51513039070215,
"volume_molar": 6.381503448932932,
"formula_full": "Mg4 Mn6 O16",
"formula_reduced": "Mg2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.695245217241379,
"spacegroup": 64
},
{
"id": "jvasp-26756",
"created_at": "2022-09-04T14:37:26.860626Z",
"updated_at": "2022-09-04T14:37:26.860652Z",
"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Al",
"I",
"O"
],
"chemical_system": "Al-I-O",
"density": 5.0089340232866855,
"density_atomic": 0.0710795728912829,
"volume": 365.7872289098772,
"volume_molar": 8.472393002713929,
"formula_full": "Al2 I6 O18",
"formula_reduced": "Al(IO3)3",
"formula_anonymous": "AB3C9",
"energy_above_hull": 2.0466940865384617,
"spacegroup": 173
}
]
}