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{
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"results": [
{
"id": "mp-626037",
"created_at": "2022-09-04T14:40:36.057667Z",
"structure_string": "Si4 H4 O10\n1.0\n2.603673 8.355758 0.000000\n-2.603673 8.355758 0.000000\n0.000000 2.080333 5.579708\nSi H O\n4 4 10\ndirect\n0.364392 0.443965 0.497792 Si\n0.556035 0.635608 0.502208 Si\n0.051047 0.140146 0.806855 Si\n0.859854 0.948953 0.193145 Si\n0.145313 0.531789 0.870738 H\n0.468211 0.854687 0.129262 H\n0.212110 0.233589 0.867783 H\n0.766411 0.787890 0.132217 H\n0.502943 0.497057 0.500000 O\n0.941322 0.058678 0.000000 O\n0.084477 0.714134 0.379124 O\n0.285866 0.915523 0.620876 O\n0.808495 0.430003 0.653449 O\n0.569997 0.191505 0.346551 O\n0.285113 0.379668 0.770659 O\n0.620332 0.714887 0.229341 O\n0.173938 0.147157 0.953207 O\n0.852843 0.826062 0.046793 O\n",
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{
"id": "mp-560801",
"created_at": "2022-09-04T14:40:36.412116Z",
"structure_string": "Gd3 Al9 B12 O36\n1.0\n4.696490 3.646057 0.000000\n-4.696490 3.646057 0.000000\n0.000000 0.201063 16.338766\nGd Al B O\n3 9 12 36\ndirect\n0.831652 0.828305 0.168113 Gd\n0.171695 0.168348 0.831887 Gd\n0.930935 0.069065 0.500000 Gd\n0.020066 0.572335 0.981492 Al\n0.344641 0.913683 0.647762 Al\n0.378220 0.621780 0.500000 Al\n0.086317 0.655359 0.352238 Al\n0.427665 0.979934 0.018508 Al\n0.754954 0.320360 0.685438 Al\n0.679640 0.245046 0.314562 Al\n0.388725 0.277054 0.165670 Al\n0.722946 0.611275 0.834330 Al\n0.649731 0.090426 0.852248 B\n0.856780 0.549550 0.518473 B\n0.271088 0.394900 0.663266 B\n0.500812 0.499188 0.000000 B\n0.314904 0.755807 0.185435 B\n0.909574 0.350269 0.147752 B\n0.828850 0.838760 0.669760 B\n0.244193 0.685096 0.814565 B\n0.944589 0.055411 0.000000 B\n0.161240 0.171150 0.330240 B\n0.450450 0.143220 0.481527 B\n0.605100 0.728912 0.336734 B\n0.776441 0.635705 0.715854 O\n0.737496 0.984713 0.042229 O\n0.401315 0.675154 0.382326 O\n0.364536 0.954853 0.136440 O\n0.400396 0.551974 0.825617 O\n0.470023 0.062955 0.907698 O\n0.030641 0.905452 0.623343 O\n0.316536 0.298199 0.493873 O\n0.450677 0.300267 0.049267 O\n0.699733 0.549323 0.950733 O\n0.785331 0.935910 0.841379 O\n0.448026 0.599604 0.174383 O\n0.711021 0.304360 0.197140 O\n0.937045 0.529977 0.092302 O\n0.750859 0.578292 0.332221 O\n0.701801 0.683464 0.506127 O\n0.271687 0.864676 0.759065 O\n0.064090 0.214669 0.158621 O\n0.629548 0.172888 0.425794 O\n0.352549 0.647451 0.000000 O\n0.056462 0.595327 0.469759 O\n0.672224 0.931327 0.290874 O\n0.015287 0.262504 0.957771 O\n0.404673 0.943538 0.530241 O\n0.364295 0.223559 0.284146 O\n0.015475 0.321972 0.334360 O\n0.678028 0.984525 0.665640 O\n0.094548 0.969359 0.376657 O\n0.827112 0.370452 0.574206 O\n0.695640 0.288979 0.802860 O\n0.421708 0.249141 0.667779 O\n0.068673 0.327776 0.709126 O\n0.092849 0.907151 0.000000 O\n0.324846 0.598685 0.617674 O\n0.135324 0.728313 0.240935 O\n0.045147 0.635464 0.863560 O\n",
"nsites": 60,
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"density": 4.21484221386939,
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"formula_full": "Gd3 Al9 B12 O36",
"formula_reduced": "GdAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -528.60392472,
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"spacegroup": 5
},
{
"id": "mp-756164",
"created_at": "2022-09-04T14:40:36.177893Z",
"structure_string": "Ni5 Te2 O12\n1.0\n4.520599 2.540060 0.000000\n-4.520599 2.540060 0.000000\n0.000000 2.263375 9.688521\nNi Te O\n5 2 12\ndirect\n0.918134 0.081866 0.000000 Ni\n0.998525 0.528079 0.743069 Ni\n0.471921 0.001475 0.256931 Ni\n0.578535 0.421465 0.000000 Ni\n0.423929 0.576071 0.500000 Ni\n0.752034 0.247966 0.500000 Te\n0.250101 0.749899 0.000000 Te\n0.040594 0.255317 0.616637 O\n0.744683 0.959406 0.383363 O\n0.871660 0.374535 0.110701 O\n0.625465 0.128340 0.889299 O\n0.681514 0.496532 0.611899 O\n0.503468 0.318486 0.388101 O\n0.516150 0.715574 0.113830 O\n0.284426 0.483850 0.886170 O\n0.408883 0.843289 0.609780 O\n0.156711 0.591117 0.390220 O\n0.210115 0.015425 0.114533 O\n0.984575 0.789885 0.885467 O\n",
"nsites": 19,
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"density_atomic": 0.08539376467262719,
"volume": 222.4986809381226,
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"formula_full": "Ni5 Te2 O12",
"formula_reduced": "Ni5(TeO6)2",
"formula_anonymous": "A2B5C12",
"energy": -117.66628613999998,
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"updated_at": "2021-11-28T01:35:08.474000Z",
"spacegroup": 5
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{
"id": "mp-1224528",
"created_at": "2022-09-04T14:40:36.504588Z",
"structure_string": "In5 Cu1 Te8\n1.0\n6.306390 4.474332 0.000000\n-6.306390 4.474332 0.000000\n0.000000 0.012784 9.017048\nIn Cu Te\n5 1 8\ndirect\n0.509544 0.490456 0.000000 In\n0.990023 0.009977 0.500000 In\n0.499816 0.500184 0.500000 In\n0.510258 0.010394 0.243141 In\n0.989606 0.489742 0.756859 In\n0.999444 0.000556 0.000000 Cu\n0.894849 0.642566 0.016139 Te\n0.385024 0.110572 0.522107 Te\n0.357434 0.105151 0.983861 Te\n0.889428 0.614976 0.477893 Te\n0.853390 0.104356 0.768200 Te\n0.341168 0.615628 0.247710 Te\n0.895644 0.146610 0.231800 Te\n0.384372 0.658832 0.752290 Te\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-In-Te",
"density": 5.41183324023501,
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"volume": 508.86596929513826,
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"formula_full": "In5 Cu1 Te8",
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"formula_anonymous": "AB5C8",
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{
"id": "mp-1046616",
"created_at": "2022-09-04T14:40:36.587566Z",
"structure_string": "Sr4 Y2 V4 Ga2 O14\n1.0\n2.787854 11.796772 0.000000\n-2.787854 11.796772 0.000000\n0.000000 1.367305 5.523097\nSr Y V Ga O\n4 2 4 2 14\ndirect\n0.836478 0.855513 0.633857 Sr\n0.144487 0.163522 0.366143 Sr\n0.338719 0.353448 0.178514 Sr\n0.646552 0.661281 0.821486 Sr\n0.501095 0.498905 0.000000 Y\n0.002244 0.997756 0.500000 Y\n0.569499 0.568623 0.432842 V\n0.929759 0.929541 0.072016 V\n0.070459 0.070241 0.927984 V\n0.431377 0.430501 0.567158 V\n0.711544 0.789021 0.182368 Ga\n0.210979 0.288456 0.817632 Ga\n0.676443 0.190519 0.311182 O\n0.368231 0.130937 0.126395 O\n0.175645 0.690804 0.326620 O\n0.193598 0.153345 0.787072 O\n0.826319 0.313150 0.189445 O\n0.326153 0.813312 0.176797 O\n0.869063 0.631769 0.873605 O\n0.309196 0.824355 0.673380 O\n0.809481 0.323557 0.688818 O\n0.702550 0.650119 0.377042 O\n0.846655 0.806402 0.212928 O\n0.349881 0.297450 0.622958 O\n0.686850 0.173681 0.810555 O\n0.186688 0.673847 0.823203 O\n",
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"volume": 363.2836714780367,
"volume_molar": 8.414405405578208,
"formula_full": "Sr4 Y2 V4 Ga2 O14",
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{
"id": "mp-1175647",
"created_at": "2022-09-04T14:40:37.085265Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.743450 5.202052 0.000000\n-5.743450 5.202052 0.000000\n0.000000 1.926275 4.805053\nLi Mn Co O\n9 2 5 16\ndirect\n0.367022 0.113228 0.015476 Li\n0.886772 0.632978 0.984524 Li\n0.491311 0.994462 0.502341 Li\n0.005538 0.508689 0.497659 Li\n0.624156 0.876192 0.999586 Li\n0.123808 0.375844 0.000414 Li\n0.758452 0.755742 0.504242 Li\n0.244258 0.241548 0.495758 Li\n0.125684 0.874316 0.500000 Li\n0.001308 0.998692 0.000000 Mn\n0.498434 0.501566 0.000000 Mn\n0.625610 0.374390 0.500000 Co\n0.248675 0.751325 0.000000 Co\n0.751576 0.248424 0.000000 Co\n0.371621 0.628379 0.500000 Co\n0.876351 0.123649 0.500000 Co\n0.240839 0.000437 0.776713 O\n0.740037 0.497495 0.773301 O\n0.366440 0.849886 0.251336 O\n0.854616 0.357850 0.268369 O\n0.502591 0.739616 0.769390 O\n0.996249 0.241048 0.771848 O\n0.600332 0.599806 0.255328 O\n0.097780 0.113318 0.246165 O\n0.502505 0.259963 0.226699 O\n0.999563 0.759161 0.223287 O\n0.642150 0.145384 0.731631 O\n0.150114 0.633560 0.748664 O\n0.758952 0.003751 0.228152 O\n0.260384 0.497409 0.230610 O\n0.886682 0.902220 0.753835 O\n0.400194 0.399668 0.744672 O\n",
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"volume": 287.1281096647433,
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:35:04.196000Z",
"spacegroup": 5
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{
"id": "mp-989467",
"created_at": "2022-09-04T14:40:37.851619Z",
"structure_string": "B2 C3 N6\n1.0\n5.748905 3.319132 0.000000\n-5.748905 3.319132 0.000000\n0.000000 0.000000 4.693961\nB C N\n2 3 6\ndirect\n0.687401 0.687401 0.687401 B\n0.312599 0.312599 0.312599 B\n0.000000 0.408430 0.591570 C\n0.591570 0.000000 0.408430 C\n0.408430 0.591570 0.000000 C\n0.851518 0.501003 0.708717 N\n0.501003 0.708717 0.851518 N\n0.148482 0.291283 0.498997 N\n0.498997 0.148482 0.291283 N\n0.291283 0.498997 0.148482 N\n0.708717 0.851518 0.501003 N\n",
"nsites": 11,
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],
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"density": 1.3134766253634385,
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"volume": 179.13445593250356,
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"formula_full": "B2 C3 N6",
"formula_reduced": "B2(CN2)3",
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"energy": -66.44736181,
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"updated_at": "2021-11-28T01:34:59.291000Z",
"spacegroup": 5
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{
"id": "mp-644003",
"created_at": "2022-09-04T14:40:37.974668Z",
"structure_string": "Ba2 Co4 P4 H4 O18\n1.0\n0.000136 -4.959379 0.000017\n4.655959 2.479526 8.288255\n-9.315410 0.000272 0.287837\nBa Co P H O\n2 4 4 4 18\ndirect\n0.528035 0.499990 0.750013 Ba\n0.028046 0.500005 0.250006 Ba\n0.258588 0.852768 0.094302 Co\n0.405842 0.147231 0.905702 Co\n0.758570 0.852763 0.594311 Co\n0.905809 0.147231 0.405687 Co\n0.147223 0.762968 0.726152 P\n0.647207 0.762978 0.226156 P\n0.884243 0.237019 0.773840 P\n0.384275 0.237037 0.273850 P\n0.243504 0.066606 0.592851 H\n0.743562 0.066600 0.092848 H\n0.676972 0.933402 0.907161 H\n0.176904 0.933395 0.407161 H\n0.095399 0.000009 0.499996 O\n0.595456 0.000013 0.999991 O\n0.175155 0.067143 0.218477 O\n0.675147 0.067124 0.718472 O\n0.607991 0.932870 0.281516 O\n0.107987 0.932861 0.781522 O\n0.069934 0.711270 0.860634 O\n0.569926 0.711291 0.360648 O\n0.858567 0.288696 0.639345 O\n0.358604 0.288725 0.139364 O\n0.434113 0.655184 0.071017 O\n0.934158 0.655182 0.570996 O\n0.278986 0.344813 0.429005 O\n0.778926 0.344802 0.928978 O\n0.451687 0.755151 0.698053 O\n0.951667 0.755154 0.198035 O\n0.196543 0.244856 0.801964 O\n0.696576 0.244865 0.301945 O\n",
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"formula_full": "Ba2 Co4 P4 H4 O18",
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{
"id": "mp-690435",
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"structure_string": "Li7 Mn11 O24\n1.0\n2.895514 9.615441 0.000000\n-2.895514 9.615441 0.000000\n0.000000 3.574845 7.781629\nLi Mn O\n7 11 24\ndirect\n0.770208 0.431892 0.764289 Li\n0.419645 0.085773 0.116691 Li\n0.087605 0.754388 0.456884 Li\n0.245612 0.912395 0.543116 Li\n0.914227 0.580355 0.883309 Li\n0.568108 0.229792 0.235711 Li\n0.657932 0.342068 0.000000 Li\n0.330596 0.996130 0.841321 Mn\n0.002665 0.160424 0.158571 Mn\n0.166787 0.332790 0.499760 Mn\n0.836061 0.501629 0.317231 Mn\n0.003870 0.669404 0.158679 Mn\n0.494692 0.668757 0.158802 Mn\n0.667210 0.833213 0.500240 Mn\n0.839576 0.997335 0.841429 Mn\n0.498371 0.163939 0.682769 Mn\n0.666646 0.333354 0.500000 Mn\n0.331243 0.505308 0.841198 Mn\n0.506091 0.677514 0.930155 O\n0.324721 0.990693 0.076645 O\n0.012492 0.170890 0.930128 O\n0.137647 0.362851 0.244701 O\n0.824886 0.490222 0.106411 O\n0.843920 0.509082 0.540083 O\n0.993744 0.662662 0.395969 O\n0.697012 0.803196 0.244193 O\n0.637149 0.862353 0.755299 O\n0.805833 0.024586 0.608049 O\n0.490918 0.156080 0.459917 O\n0.337338 0.006256 0.604031 O\n0.509778 0.175114 0.893589 O\n0.657633 0.324680 0.773790 O\n0.196804 0.302988 0.755807 O\n0.357638 0.472651 0.607956 O\n0.322486 0.493909 0.069845 O\n0.152917 0.819633 0.760807 O\n0.180367 0.847083 0.239193 O\n0.009307 0.675279 0.923355 O\n0.829110 0.987508 0.069872 O\n0.975414 0.194167 0.391951 O\n0.675320 0.342367 0.226210 O\n0.527349 0.642362 0.392044 O\n",
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"elements": [
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],
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"density": 3.973624718787242,
"density_atomic": 0.09692903674453059,
"volume": 433.3066892091026,
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"formula_full": "Li7 Mn11 O24",
"formula_reduced": "Li7Mn11O24",
"formula_anonymous": "A7B11C24",
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"updated_at": "2021-11-28T01:34:57.218000Z",
"spacegroup": 5
},
{
"id": "mp-1175650",
"created_at": "2022-09-04T14:40:38.428152Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.925063 -0.152972 1.430437\n2.341157 7.359205 -0.596343\n-0.313410 -0.180395 7.737168\nLi Mn Co O\n9 2 5 16\ndirect\n0.013008 0.116221 0.367900 Li\n0.986992 0.632100 0.883779 Li\n0.500131 0.996061 0.493402 Li\n0.499869 0.506598 0.003939 Li\n0.004345 0.877727 0.628269 Li\n0.995655 0.371731 0.122273 Li\n0.498218 0.752902 0.755128 Li\n0.501782 0.244872 0.247098 Li\n0.500000 0.875421 0.124579 Li\n0.000000 0.000045 0.999955 Mn\n0.500000 0.374695 0.625305 Mn\n0.000000 0.501247 0.498753 Co\n0.000000 0.754444 0.245556 Co\n0.000000 0.249019 0.750981 Co\n0.500000 0.627064 0.372936 Co\n0.500000 0.122744 0.877256 Co\n0.777017 0.999589 0.238190 O\n0.775667 0.496937 0.747025 O\n0.253647 0.845670 0.370840 O\n0.269193 0.359990 0.862413 O\n0.736580 0.734240 0.486849 O\n0.773440 0.239113 0.994795 O\n0.268911 0.611920 0.605040 O\n0.247067 0.114660 0.099860 O\n0.224333 0.252975 0.503063 O\n0.222983 0.761810 0.000411 O\n0.730807 0.137587 0.640010 O\n0.746353 0.629160 0.154330 O\n0.226560 0.005205 0.760887 O\n0.263420 0.513151 0.265760 O\n0.752933 0.900140 0.885340 O\n0.731089 0.394960 0.388080 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.207547271521317,
"density_atomic": 0.11214778684172867,
"volume": 285.3377752800489,
"volume_molar": 5.3698257715053215,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"energy_uncorrected": -186.46985622,
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"updated_at": "2021-11-28T01:35:03.791000Z",
"spacegroup": 5
},
{
"id": "mp-1039236",
"created_at": "2022-09-04T14:40:38.811668Z",
"structure_string": "Mg3 Bi3\n1.0\n3.107409 4.869190 0.000000\n-3.107409 4.869190 0.000000\n0.000000 2.293485 5.566212\nMg Bi\n3 3\ndirect\n0.662625 0.002350 0.003205 Mg\n0.997650 0.337375 0.996795 Mg\n0.501861 0.498139 0.500000 Mg\n0.380279 0.619721 0.000000 Bi\n0.150165 0.192581 0.496319 Bi\n0.807419 0.849835 0.503681 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Mg",
"density": 6.899427131905828,
"density_atomic": 0.03562102160363104,
"volume": 168.4398630326871,
"volume_molar": 16.906142746299373,
"formula_full": "Mg3 Bi3",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -16.72346221,
"energy_per_atom": -2.7872437016666667,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.963000Z",
"spacegroup": 5
},
{
"id": "mp-531272",
"created_at": "2022-09-04T14:40:38.807999Z",
"structure_string": "Ga9 As9 O36\n1.0\n4.155785 8.482149 0.000000\n-4.155785 8.482149 0.000000\n0.000000 4.689364 7.603685\nGa As O\n9 9 36\ndirect\n0.338955 0.305204 0.425713 Ga\n0.963577 0.020496 0.257763 Ga\n0.694796 0.661045 0.574287 Ga\n0.326809 0.305755 0.938021 Ga\n0.979504 0.036423 0.742237 Ga\n0.694245 0.673191 0.061979 Ga\n0.638907 0.361093 0.000000 Ga\n0.036692 0.666855 0.651975 Ga\n0.333145 0.963308 0.348025 Ga\n0.332619 0.980304 0.846614 As\n0.673139 0.996545 0.676276 As\n0.327992 0.660956 0.253811 As\n0.996050 0.341583 0.826400 As\n0.658417 0.003950 0.173600 As\n0.638128 0.361872 0.500000 As\n0.019696 0.667381 0.153386 As\n0.003455 0.326861 0.323724 As\n0.339044 0.672008 0.746189 As\n0.878447 0.246278 0.819263 O\n0.753722 0.121553 0.180737 O\n0.221107 0.200970 0.672180 O\n0.114402 0.112319 0.993997 O\n0.799030 0.778893 0.327820 O\n0.114361 0.774189 0.181512 O\n0.225811 0.885639 0.818488 O\n0.450561 0.084938 0.851575 O\n0.559486 0.221336 0.507328 O\n0.862589 0.251171 0.323118 O\n0.748829 0.137411 0.676882 O\n0.553709 0.896825 0.671122 O\n0.444177 0.770204 0.025530 O\n0.207550 0.205531 0.169939 O\n0.875542 0.897957 0.505145 O\n0.547625 0.569701 0.804741 O\n0.430299 0.452375 0.195259 O\n0.102043 0.124458 0.494855 O\n0.794469 0.792450 0.830061 O\n0.789101 0.445494 0.996846 O\n0.124945 0.791941 0.687138 O\n0.208059 0.875055 0.312862 O\n0.454678 0.087042 0.352279 O\n0.554506 0.210899 0.003154 O\n0.912958 0.545322 0.647721 O\n0.564882 0.886271 0.164666 O\n0.454923 0.764385 0.530492 O\n0.235615 0.545077 0.469508 O\n0.113729 0.435118 0.835334 O\n0.887681 0.885598 0.006003 O\n0.546041 0.566226 0.312977 O\n0.433774 0.453959 0.687023 O\n0.778664 0.440514 0.492672 O\n0.915062 0.549439 0.148425 O\n0.229796 0.555823 0.974470 O\n0.103175 0.446291 0.328878 O\n",
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"elements": [
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"As",
"O"
],
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"density": 5.816753762297883,
"density_atomic": 0.10073506683189541,
"volume": 536.0596036543469,
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"formula_full": "Ga9 As9 O36",
"formula_reduced": "GaAsO4",
"formula_anonymous": "ABC4",
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"spacegroup": 5
}
]
}