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{
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{
"id": "jvasp-89494",
"created_at": "2022-09-04T14:35:45.835212Z",
"updated_at": "2022-09-04T14:35:45.835238Z",
"structure_string": "Tm6 Mn6 O18\n1.0\n6.077632 0.000000 0.000000\n-3.038817 5.263384 0.000000\n0.000000 0.000000 11.415452\nTm Mn O\n6 6 18\ndirect\n0.666666 0.333333 0.727558 Tm\n0.000000 0.000000 0.773282 Tm\n0.333332 0.666667 0.227558 Tm\n0.666666 0.333333 0.227558 Tm\n0.000000 0.000000 0.273282 Tm\n0.333332 0.666667 0.727558 Tm\n0.333502 0.333503 0.497198 Mn\n0.666497 -0.000000 0.497198 Mn\n0.333503 -0.000000 0.997198 Mn\n-0.000000 0.333503 0.997198 Mn\n0.666496 0.666497 0.997198 Mn\n-0.000001 0.666497 0.497198 Mn\n0.304821 0.304821 0.661983 O\n0.638631 -0.000000 0.332772 O\n-0.000001 0.695178 0.661983 O\n0.333332 0.666667 0.017925 O\n0.304822 -0.000000 0.161983 O\n0.000000 0.000000 0.972890 O\n0.695177 0.695178 0.161983 O\n-0.000001 0.638631 0.332772 O\n0.361368 -0.000000 0.832772 O\n-0.000000 0.304821 0.161983 O\n0.333332 0.666667 0.517924 O\n-0.000000 0.361368 0.832772 O\n0.695178 -0.000000 0.661983 O\n0.000000 0.000000 0.472890 O\n0.638631 0.638631 0.832772 O\n0.666666 0.333333 0.517924 O\n0.361368 0.361368 0.332772 O\n0.666666 0.333333 0.017925 O\n",
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"formula_full": "Tm6 Mn6 O18",
"formula_reduced": "TmMnO3",
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"spacegroup": 185
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{
"id": "jvasp-98020",
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"updated_at": "2022-09-04T14:35:42.140123Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n4.930183 0.000000 -0.135691\n0.000000 5.872879 0.000000\n0.163218 0.000000 10.505212\nCu H C O\n6 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.752005 0.001940 0.415292 Cu\n0.247995 0.501940 0.084708 Cu\n0.247995 -0.001940 0.584708 Cu\n0.752005 0.498060 0.915292 Cu\n0.000000 0.500000 0.500000 Cu\n0.198799 0.700621 0.871233 H\n0.801201 0.200621 0.628767 H\n0.801201 0.299380 0.128767 H\n0.198798 0.799380 0.371233 H\n0.666565 0.806048 0.184251 C\n0.333435 0.193952 0.815749 C\n0.666565 0.693952 0.684251 C\n0.333434 0.306048 0.315749 C\n0.560975 0.797077 0.296018 O\n0.439025 0.297077 0.203982 O\n0.454283 0.280617 0.914476 O\n0.545717 0.780617 0.585524 O\n0.545716 0.719383 0.085524 O\n0.454283 0.219383 0.414476 O\n0.899732 0.593884 0.671056 O\n0.899732 0.906117 0.171056 O\n0.076953 0.689125 0.945319 O\n0.923047 0.189125 0.554681 O\n0.923047 0.310875 0.054681 O\n0.076953 0.810875 0.445319 O\n0.439025 0.202923 0.703982 O\n0.560975 0.702923 0.796018 O\n0.100268 0.093883 0.828944 O\n0.100267 0.406117 0.328944 O\n",
"nsites": 30,
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"elements": [
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"H",
"C",
"O"
],
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"density": 3.7616518464673985,
"density_atomic": 0.0985863233081451,
"volume": 304.3018442449758,
"volume_molar": 6.1084951319028,
"formula_full": "Cu6 H4 C4 O16",
"formula_reduced": "Cu3H2(CO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 14
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{
"id": "jvasp-61322",
"created_at": "2022-09-04T14:35:46.425339Z",
"updated_at": "2022-09-04T14:35:46.425366Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863983 -7.559618 0.000000\n2.863983 7.559618 0.000000\n0.000000 0.000000 7.760900\nAl B O\n10 2 18\ndirect\n0.632504 0.864104 0.000771 Al\n0.297058 0.702941 0.666638 Al\n0.443864 0.556135 0.316445 Al\n0.556135 0.443864 0.816445 Al\n0.255276 0.744723 0.314523 Al\n0.702941 0.297058 0.166638 Al\n0.135895 0.367495 0.000771 Al\n0.864104 0.632504 0.500771 Al\n0.367495 0.135895 0.500771 Al\n0.744723 0.255276 0.814523 Al\n0.015526 0.984473 0.778854 B\n0.984473 0.015526 0.278854 B\n0.351862 0.648137 0.462442 O\n0.545468 0.454531 0.428479 O\n0.454531 0.545468 0.928479 O\n0.330427 0.669572 0.131419 O\n0.669572 0.330427 0.631419 O\n0.808988 0.191011 0.065125 O\n0.191011 0.808988 0.565125 O\n0.648137 0.351862 0.962442 O\n0.162185 0.257735 0.214539 O\n0.932818 0.553318 0.300019 O\n0.446681 0.067181 0.300019 O\n0.553318 0.932818 0.800019 O\n0.837814 0.742264 0.714539 O\n0.953964 0.046035 0.907417 O\n0.742264 0.837814 0.214539 O\n0.257735 0.162185 0.714539 O\n0.067181 0.446681 0.800019 O\n0.046035 0.953964 0.407417 O\n",
"nsites": 30,
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"elements": [
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"B",
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],
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"density_atomic": 0.08927068871184456,
"volume": 336.05655375681624,
"volume_molar": 6.745932900146848,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
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"spacegroup": 36
},
{
"id": "jvasp-98409",
"created_at": "2022-09-04T14:35:46.195832Z",
"updated_at": "2022-09-04T14:35:46.195849Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.172300 3.641201 -0.274649\n-4.168142 3.643803 0.237419\n0.023327 -0.025676 7.329792\nH Pt O\n16 2 12\ndirect\n0.028843 0.025707 0.525787 H\n0.275694 0.121931 0.256949 H\n0.895105 0.376167 0.152626 H\n0.174142 0.527799 0.160208 H\n0.608335 0.116676 0.664657 H\n0.493045 0.832138 0.673872 H\n0.121039 0.591474 0.830443 H\n0.777534 0.400148 0.897273 H\n0.583967 0.226429 0.389038 H\n0.459715 0.547352 0.007183 H\n0.535510 0.473469 0.502143 H\n0.839315 0.748081 0.001552 H\n0.870943 0.832013 0.297405 H\n0.063565 0.051380 -0.020661 H\n0.157811 0.156851 0.727630 H\n0.381125 0.782534 0.412931 H\n0.009652 0.499355 0.502454 Pt\n0.510769 0.007228 0.005847 Pt\n0.602584 -0.035931 0.743404 O\n0.960720 0.573990 0.760263 O\n0.684465 0.354984 0.011796 O\n0.359676 0.656013 0.514864 O\n0.334393 0.661352 0.011438 O\n0.207007 0.146900 0.919309 O\n0.833407 0.885733 0.080620 O\n0.886382 0.815392 0.434789 O\n0.137402 0.178073 0.581608 O\n0.055631 0.405005 0.235962 O\n0.651117 0.338295 0.497808 O\n0.427507 0.046218 0.266541 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"H",
"Pt",
"O"
],
"chemical_system": "H-O-Pt",
"density": 4.4606849258495105,
"density_atomic": 0.13469873891516407,
"volume": 222.7192343567121,
"volume_molar": 4.4708219308518276,
"formula_full": "H16 Pt2 O12",
"formula_reduced": "H8PtO6",
"formula_anonymous": "AB6C8",
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"spacegroup": 1
},
{
"id": "jvasp-98126",
"created_at": "2022-09-04T14:35:47.380605Z",
"updated_at": "2022-09-04T14:35:47.380645Z",
"structure_string": "La4 Ga24 Pd2\n1.0\n6.207575 -0.000000 0.000000\n-0.000000 6.207575 -0.000000\n-0.000000 -0.000000 15.623234\nLa Ga Pd\n4 24 2\ndirect\n0.250000 0.750001 0.755213 La\n0.250000 0.750001 0.244787 La\n0.750001 0.250000 0.755213 La\n0.750001 0.250000 0.244787 La\n0.250000 0.250000 0.342372 Ga\n0.000272 0.500273 0.087728 Ga\n0.750001 0.750001 0.816704 Ga\n0.427870 0.572131 0.428710 Ga\n0.750001 0.750001 0.183296 Ga\n0.499728 0.999729 0.087728 Ga\n0.500273 0.499728 0.087728 Ga\n0.999729 0.499728 0.912272 Ga\n0.750001 0.750001 0.657628 Ga\n0.999729 0.000272 0.087728 Ga\n0.250000 0.250000 0.183296 Ga\n0.927870 0.072131 0.571290 Ga\n0.750001 0.750001 0.342372 Ga\n0.250000 0.250000 0.816704 Ga\n0.572131 0.427870 0.571290 Ga\n0.927870 0.427870 0.428710 Ga\n0.250000 0.250000 0.657628 Ga\n0.072131 0.927870 0.428710 Ga\n0.500273 0.000272 0.912272 Ga\n0.427870 0.927870 0.571290 Ga\n0.572131 0.072131 0.428710 Ga\n0.000272 0.999729 0.912272 Ga\n0.499728 0.500273 0.912272 Ga\n0.072131 0.572131 0.571290 Ga\n0.250000 0.750001 0.000000 Pd\n0.750001 0.250000 0.000000 Pd\n",
"nsites": 30,
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"elements": [
"La",
"Ga",
"Pd"
],
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"density": 6.735142164209246,
"density_atomic": 0.04983177607970978,
"volume": 602.0255018005515,
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"formula_full": "La4 Ga24 Pd2",
"formula_reduced": "La2Ga12Pd",
"formula_anonymous": "AB2C12",
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"spacegroup": 125
},
{
"id": "jvasp-21524",
"created_at": "2022-09-04T14:35:46.215345Z",
"updated_at": "2022-09-04T14:35:46.215370Z",
"structure_string": "K8 Sn6 Se16\n1.0\n8.187925 0.000000 0.000000\n0.000000 7.885558 -2.330056\n0.000000 0.033632 14.622311\nK Sn Se\n8 6 16\ndirect\n0.250000 0.643824 0.287649 K\n0.250000 0.856176 0.712350 K\n0.750000 0.356176 0.712350 K\n0.750000 0.143824 0.287649 K\n0.250000 0.983674 0.967348 K\n0.250000 0.516326 0.032652 K\n0.750000 0.016326 0.032652 K\n0.750000 0.483674 0.967348 K\n0.750000 0.622971 0.245941 Sn\n0.750000 0.877029 0.754059 Sn\n0.250000 0.377029 0.754059 Sn\n0.250000 0.122971 0.245941 Sn\n0.250000 0.250000 0.500000 Sn\n0.750000 0.750000 0.500000 Sn\n0.416191 0.022470 0.377658 Se\n0.935480 0.109173 0.848574 Se\n0.564520 0.739401 0.848574 Se\n0.564520 0.760599 0.151426 Se\n0.064520 0.609173 0.848574 Se\n0.064520 0.890827 0.151426 Se\n0.435480 0.260599 0.151426 Se\n0.435480 0.239401 0.848574 Se\n0.083808 0.355188 0.377658 Se\n0.916191 0.855188 0.377658 Se\n0.583808 0.977530 0.622341 Se\n0.083808 0.144812 0.622341 Se\n0.583808 0.522471 0.377658 Se\n0.916191 0.644812 0.622341 Se\n0.416191 0.477529 0.622341 Se\n0.935480 0.390827 0.151426 Se\n",
"nsites": 30,
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"elements": [
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],
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"volume": 944.7510014994463,
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"formula_full": "K8 Sn6 Se16",
"formula_reduced": "K4Sn3Se8",
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"spacegroup": 68
},
{
"id": "jvasp-63494",
"created_at": "2022-09-04T14:35:46.982480Z",
"updated_at": "2022-09-04T14:35:46.982505Z",
"structure_string": "Al10 B2 O18\n1.0\n2.864002 -7.559458 0.000000\n2.864002 7.559458 0.000000\n0.000000 0.000000 7.761044\nAl B O\n10 2 18\ndirect\n0.367484 0.135893 0.667624 Al\n0.297062 0.702937 0.833509 Al\n0.556137 0.443863 0.983273 Al\n0.443863 0.556137 0.483273 Al\n0.744716 0.255283 0.981414 Al\n0.702937 0.297062 0.333510 Al\n0.864107 0.632516 0.667624 Al\n0.135893 0.367484 0.167624 Al\n0.632516 0.864107 0.167624 Al\n0.255283 0.744716 0.481414 Al\n0.015512 0.984487 0.945671 B\n0.984487 0.015512 0.445671 B\n0.953956 0.046043 0.074244 O\n0.742281 0.837800 0.381356 O\n0.257719 0.162199 0.881356 O\n0.808987 0.191013 0.231977 O\n0.191013 0.808987 0.731977 O\n0.648126 0.351874 0.129323 O\n0.351874 0.648126 0.629322 O\n0.046043 0.953956 0.574243 O\n0.446695 0.067176 0.466897 O\n0.454527 0.545472 0.095309 O\n0.932824 0.553304 0.466897 O\n0.067176 0.446695 0.966896 O\n0.553304 0.932824 0.966896 O\n0.162199 0.257719 0.381356 O\n0.669552 0.330447 0.798323 O\n0.330447 0.669552 0.298323 O\n0.545472 0.454527 0.595309 O\n0.837800 0.742281 0.881356 O\n",
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"elements": [
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"formula_full": "Al10 B2 O18",
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{
"id": "jvasp-97532",
"created_at": "2022-09-04T14:35:44.359429Z",
"updated_at": "2022-09-04T14:35:44.359453Z",
"structure_string": "Ba4 Zn2 H12 O12\n1.0\n6.557615 0.000000 -0.597324\n0.000000 5.737722 0.000000\n-0.918860 0.000000 9.848841\nBa Zn H O\n4 2 12 12\ndirect\n0.043701 0.502808 0.280714 Ba\n0.543700 -0.002809 0.780715 Ba\n-0.043701 0.497191 0.719285 Ba\n0.456299 0.002809 0.219286 Ba\n0.500000 0.500000 0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.754351 0.813031 0.106076 H\n0.254352 0.686968 0.606076 H\n0.245648 0.186969 0.893924 H\n0.037705 0.783882 0.988672 H\n0.537705 0.716117 0.488673 H\n0.745648 0.313031 0.393925 H\n0.462294 0.283882 0.511328 H\n-0.135091 0.288473 -0.002441 H\n0.364909 0.211527 0.497559 H\n0.135091 0.711526 0.002441 H\n0.635091 0.788473 0.502441 H\n-0.037705 0.216117 0.011328 H\n0.846330 0.290023 0.479987 O\n0.346330 0.209977 -0.020013 O\n0.581725 0.484198 0.774593 O\n0.081725 0.015802 0.274593 O\n0.418275 0.515802 0.225408 O\n0.629925 0.417398 0.216937 O\n0.129926 0.082601 0.716937 O\n0.870074 0.917398 0.283063 O\n0.370074 0.582601 0.783063 O\n0.653669 0.790023 0.020013 O\n-0.081725 -0.015802 0.725407 O\n0.153670 0.709977 0.520013 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.08165019288917297,
"volume": 367.42105484943784,
"volume_molar": 7.375537701636651,
"formula_full": "Ba4 Zn2 H12 O12",
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{
"id": "jvasp-89850",
"created_at": "2022-09-04T14:35:45.354438Z",
"updated_at": "2022-09-04T14:35:45.354460Z",
"structure_string": "Cr2 H16 N4 O8\n1.0\n5.557236 3.177008 -2.622049\n-5.557236 3.177008 2.622049\n-0.002215 0.000000 7.691763\nCr H N O\n2 16 4 8\ndirect\n0.827214 0.172787 0.785957 Cr\n0.172786 0.827214 0.214042 Cr\n0.918384 0.343647 0.195745 H\n0.656353 0.081617 0.195745 H\n0.081617 0.656354 0.804254 H\n0.858870 0.141130 0.410330 H\n0.141130 0.858871 0.589669 H\n0.920103 0.079898 0.249483 H\n0.079897 0.920103 0.750517 H\n0.343647 0.918384 0.804254 H\n0.393178 0.341876 0.179903 H\n0.341876 0.393179 0.820096 H\n0.606822 0.658125 0.820096 H\n0.588693 0.411308 0.394358 H\n0.411307 0.588693 0.605642 H\n0.436965 0.563036 0.264761 H\n0.563036 0.436965 0.735238 H\n0.658125 0.606822 0.179903 H\n0.839492 0.160508 0.263441 N\n0.160508 0.839493 0.736558 N\n0.519116 0.480885 0.253876 N\n0.480885 0.519116 0.746124 N\n0.927615 0.644956 0.078717 O\n0.680734 0.319267 0.641064 O\n0.319266 0.680734 0.358935 O\n0.909030 0.090971 0.660717 O\n0.090970 0.909030 0.339282 O\n0.072386 0.355045 0.921283 O\n0.644956 0.927615 0.921283 O\n0.355044 0.072386 0.078717 O\n",
"nsites": 30,
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"elements": [
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"density_atomic": 0.1104707311616186,
"volume": 271.56514385796925,
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"formula_full": "Cr2 H16 N4 O8",
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"spacegroup": 12
},
{
"id": "jvasp-98167",
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{
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{
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}