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{
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{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
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"Li",
"Mg",
"Mn",
"O"
],
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"density": 3.9705397695116953,
"density_atomic": 0.10113589067630249,
"volume": 553.7104545727955,
"volume_molar": 5.954504103073143,
"formula_full": "Li8 Mg4 Mn12 O32",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.714900626724138,
"spacegroup": 212
},
{
"id": "jvasp-22917",
"created_at": "2022-09-04T14:37:30.254010Z",
"updated_at": "2022-09-04T14:37:30.254038Z",
"structure_string": "Na16 Al16 As24\n1.0\n0.000000 13.182493 -0.014771\n6.765634 0.000000 0.000000\n0.000000 -0.067750 -14.458792\nNa Al As\n16 16 24\ndirect\n0.862885 0.055808 0.988306 Na\n0.567141 0.394400 0.418516 Na\n0.432859 0.894400 0.081484 Na\n0.432859 0.605599 0.581484 Na\n0.567141 0.105600 0.918515 Na\n0.914021 0.551733 0.894279 Na\n0.914021 0.948266 0.394279 Na\n0.085978 0.448266 0.105721 Na\n0.085978 0.051733 0.605721 Na\n0.651166 0.587816 0.979292 Na\n0.651166 0.912183 0.479292 Na\n0.348834 0.412183 0.020708 Na\n0.862885 0.444192 0.488306 Na\n0.137115 0.944192 0.011694 Na\n0.137115 0.555807 0.511693 Na\n0.348834 0.087817 0.520708 Na\n0.811488 0.739257 0.670878 Al\n0.411902 0.261881 0.259259 Al\n0.588097 0.761881 0.240741 Al\n0.588097 0.738119 0.740740 Al\n0.411902 0.238119 0.759259 Al\n0.811488 0.760742 0.170878 Al\n0.188511 0.239257 0.829122 Al\n0.188511 0.260743 0.329122 Al\n0.093222 0.792162 0.269888 Al\n0.093222 0.707837 0.769888 Al\n0.906778 0.207837 0.730112 Al\n0.316397 0.783762 0.336458 Al\n0.683603 0.283762 0.163542 Al\n0.683603 0.216237 0.663542 Al\n0.316397 0.716237 0.836458 Al\n0.906778 0.292163 0.230112 Al\n0.747028 0.661569 0.329550 As\n0.747028 0.838430 0.829549 As\n0.252972 0.338430 0.670450 As\n0.479812 0.531841 0.844475 As\n0.479812 0.968158 0.344475 As\n0.520188 0.468158 0.155524 As\n0.252972 0.161569 0.170450 As\n0.251093 0.783212 0.174730 As\n0.748906 0.283213 0.325270 As\n0.520188 0.031842 0.655524 As\n0.340061 0.446664 0.397158 As\n0.160756 0.950048 0.414869 As\n0.659939 0.553335 0.602842 As\n0.340061 0.053335 0.897158 As\n0.839244 0.450049 0.085131 As\n0.839244 0.049951 0.585131 As\n0.160756 0.549951 0.914869 As\n0.032679 0.467259 0.328571 As\n0.967321 0.967258 0.171429 As\n0.967321 0.532741 0.671429 As\n0.032679 0.032741 0.828571 As\n0.748906 0.216787 0.825270 As\n0.659939 0.946664 0.102842 As\n0.251093 0.716787 0.674730 As\n",
"nsites": 56,
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"elements": [
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"Al",
"As"
],
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"volume": 1289.5563959444614,
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"formula_full": "Na16 Al16 As24",
"formula_reduced": "Na2Al2As3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-97504",
"created_at": "2022-09-04T14:38:11.609822Z",
"updated_at": "2022-09-04T14:38:11.609847Z",
"structure_string": "Al8 H24 O24\n1.0\n8.703333 0.000000 0.000000\n0.000000 5.052889 -0.015184\n0.000000 0.028755 9.264123\nAl H O\n8 24 24\ndirect\n0.334536 0.968528 0.486850 Al\n0.665464 0.031472 0.513150 Al\n0.834536 0.531472 0.513150 Al\n0.165464 0.468528 0.486850 Al\n0.834538 0.968445 0.013153 Al\n0.165462 0.031554 0.986847 Al\n0.334538 0.531554 0.986847 Al\n0.665462 0.468445 0.013153 Al\n0.460841 0.173566 0.110782 H\n0.539158 0.826434 0.889218 H\n0.691202 0.170610 0.804513 H\n0.308798 0.829389 0.195487 H\n0.387972 0.158543 0.811726 H\n0.887971 0.341456 0.188274 H\n0.112028 0.658543 0.811727 H\n0.039159 0.673566 0.110782 H\n0.612028 0.841456 0.188274 H\n0.191202 0.329389 0.195487 H\n0.960841 0.326434 0.889218 H\n0.808798 0.670610 0.804513 H\n0.387977 0.341551 0.311701 H\n0.612023 0.658448 0.688299 H\n0.960903 0.173563 0.389243 H\n0.539096 0.673563 0.389243 H\n0.460903 0.326437 0.610757 H\n0.191226 0.170672 0.695487 H\n0.039097 0.826437 0.610757 H\n0.691225 0.329328 0.304513 H\n0.308774 0.670672 0.695487 H\n0.887977 0.158448 0.688299 H\n0.112023 0.841551 0.311702 H\n0.808774 0.829328 0.304513 H\n0.196385 0.729758 0.870129 O\n0.983306 0.135084 0.887050 O\n0.803614 0.270242 0.129871 O\n0.829505 0.643050 0.907957 O\n0.170494 0.356949 0.092043 O\n0.329506 0.856949 0.092044 O\n0.670494 0.143050 0.907956 O\n0.516693 0.635084 0.887050 O\n0.483307 0.364915 0.112950 O\n0.016693 0.864916 0.112950 O\n0.696368 0.729644 0.629863 O\n0.829496 0.856879 0.407951 O\n0.196368 0.770355 0.370137 O\n0.803631 0.229644 0.629863 O\n0.329496 0.643120 0.592049 O\n0.670504 0.356879 0.407951 O\n0.170504 0.143120 0.592049 O\n0.483330 0.135070 0.612953 O\n0.516670 0.864930 0.387047 O\n0.983330 0.364929 0.387047 O\n0.016670 0.635070 0.612953 O\n0.303614 0.229758 0.870129 O\n0.303632 0.270355 0.370137 O\n0.696385 0.770242 0.129871 O\n",
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],
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"density_atomic": 0.13745302602954756,
"volume": 407.41191094593995,
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"formula_full": "Al8 H24 O24",
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"spacegroup": 61
},
{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
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"formula_full": "Al8 H24 O24",
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{
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"created_at": "2022-09-04T14:37:32.337558Z",
"updated_at": "2022-09-04T14:37:32.337583Z",
"structure_string": "Ca8 Al16 S32\n1.0\n11.300830 0.036544 -3.105786\n-6.531989 9.221887 -3.105786\n-0.027403 -0.053201 11.735959\nCa Al S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622976 0.872976 0.745951 Ca\n0.127025 0.377025 0.754049 Ca\n0.377025 0.127024 0.254049 Ca\n0.872975 0.622975 0.245950 Ca\n0.125000 0.875000 0.750000 Ca\n0.530445 0.638485 0.999800 Al\n0.638685 0.030644 0.500200 Al\n0.361515 0.469555 0.500200 Al\n0.969356 0.361315 0.999800 Al\n0.887611 0.864776 0.998899 Al\n0.361315 0.969356 0.499800 Al\n0.638485 0.530445 0.499800 Al\n0.030645 0.638685 0.000200 Al\n0.865877 0.388711 0.501100 Al\n0.135224 0.112389 0.501101 Al\n0.611289 0.134123 0.998899 Al\n0.112389 0.135224 0.001100 Al\n0.134124 0.611289 0.498899 Al\n0.864776 0.887611 0.498899 Al\n0.469555 0.361515 0.000200 Al\n0.388712 0.865877 0.001100 Al\n0.915455 0.415197 0.828839 S\n0.413385 0.413642 0.828839 S\n0.584803 0.084545 0.671161 S\n0.652515 0.340773 0.997787 S\n0.342988 0.154729 0.502213 S\n0.657012 0.845271 0.497786 S\n0.845271 0.657012 0.997786 S\n0.347485 0.659227 0.002213 S\n0.340774 0.652515 0.497787 S\n0.154729 0.342988 0.002213 S\n0.659227 0.347485 0.502213 S\n0.586358 0.586616 0.671161 S\n0.586616 0.586358 0.171160 S\n0.084545 0.584803 0.171161 S\n0.316353 0.155773 0.001831 S\n0.153941 0.814523 0.498169 S\n0.844227 0.683647 0.498169 S\n0.185478 0.846059 0.001831 S\n0.683647 0.844227 0.998169 S\n0.846059 0.185477 0.501830 S\n0.155773 0.316353 0.501831 S\n0.415197 0.915455 0.328839 S\n0.814522 0.153941 0.998169 S\n0.084145 0.083535 0.169924 S\n0.585779 0.086389 0.169923 S\n0.086389 0.585779 0.669924 S\n0.915855 0.916465 0.830076 S\n0.414221 0.913611 0.830076 S\n0.083535 0.084145 0.669924 S\n0.413642 0.413384 0.328839 S\n0.913611 0.414221 0.330076 S\n0.916465 0.915855 0.330076 S\n",
"nsites": 56,
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"elements": [
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"Al",
"S"
],
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"density": 2.4163573752979923,
"density_atomic": 0.04582141976177602,
"volume": 1222.1358546099634,
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"formula_full": "Ca8 Al16 S32",
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},
{
"id": "jvasp-97811",
"created_at": "2022-09-04T14:38:18.147648Z",
"updated_at": "2022-09-04T14:38:18.147668Z",
"structure_string": "V8 Cd4 P8 O36\n1.0\n6.363770 0.000000 0.000000\n-0.000000 7.273818 0.000000\n0.000000 0.000000 14.408958\nV Cd P O\n8 4 8 36\ndirect\n0.000000 0.500000 0.500000 V\n0.500001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.845899 0.619572 V\n0.250000 0.654101 0.119572 V\n0.749999 0.345899 0.880429 V\n0.500001 0.000000 0.000000 V\n0.749999 0.154101 0.380429 V\n0.250000 0.129999 0.220849 Cd\n0.749999 0.870001 0.779151 Cd\n0.749999 0.629998 0.279151 Cd\n0.250000 0.370001 0.720849 Cd\n0.749999 0.634458 0.067963 P\n0.749999 0.865541 0.567963 P\n0.250000 0.134458 0.432037 P\n0.250000 0.365541 0.932037 P\n0.250000 0.883182 0.807501 P\n0.749999 0.116817 0.192499 P\n0.749999 0.383183 0.692499 P\n0.250000 0.616817 0.307501 P\n0.749999 0.491713 0.992720 O\n0.749999 0.957754 0.264916 O\n0.250000 0.508286 0.007280 O\n0.250000 0.991714 0.507280 O\n0.749999 0.008286 0.492720 O\n0.749999 0.542245 0.764916 O\n0.250000 0.457755 0.235084 O\n0.250000 0.042245 0.735084 O\n0.048649 0.612852 0.369164 O\n0.059414 0.123840 0.365523 O\n0.548648 0.387147 0.630836 O\n0.951350 0.112853 0.130836 O\n0.451351 0.887147 0.869164 O\n0.951350 0.387147 0.630836 O\n0.451351 0.612852 0.369164 O\n0.048649 0.887147 0.869164 O\n0.548648 0.112853 0.130836 O\n0.250000 0.328668 0.478337 O\n0.749999 0.671333 0.521663 O\n0.749999 0.828667 0.021663 O\n0.250000 0.171332 0.978337 O\n0.440586 0.376161 0.865523 O\n0.749999 0.131738 0.946768 O\n0.250000 0.631738 0.553232 O\n0.749999 0.368262 0.446768 O\n0.749999 0.208430 0.754835 O\n0.250000 0.791571 0.245165 O\n0.250000 0.708430 0.745165 O\n0.749999 0.291570 0.254835 O\n0.440586 0.123840 0.365523 O\n0.940585 0.876161 0.634478 O\n0.559415 0.623840 0.134477 O\n0.059414 0.376161 0.865523 O\n0.559415 0.876161 0.634478 O\n0.250000 0.868263 0.053232 O\n0.940585 0.623840 0.134477 O\n",
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"elements": [
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"volume": 666.9748847525482,
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"formula_full": "V8 Cd4 P8 O36",
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"formula_anonymous": "AB2C2D9",
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},
{
"id": "jvasp-29489",
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