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{
"id": "jvasp-24985",
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"updated_at": "2022-09-04T14:38:18.856646Z",
"structure_string": "K9 U6 Bi1 O24\n1.0\n8.732297 -0.000000 -0.000000\n-0.000000 8.732297 0.000000\n0.000000 -0.000000 8.732297\nK U Bi O\n9 6 1 24\ndirect\n0.000000 0.000000 0.000000 K\n0.753739 0.753739 0.753739 K\n0.246261 0.246261 0.753739 K\n0.753739 0.246261 0.246261 K\n0.246261 0.246261 0.246261 K\n0.246261 0.753739 0.246261 K\n0.753739 0.246261 0.753739 K\n0.246261 0.753739 0.753739 K\n0.753739 0.753739 0.246261 K\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Bi\n0.716934 0.000000 0.000000 O\n0.500000 0.745591 0.000000 O\n0.000000 0.000000 0.283066 O\n0.745591 0.500000 0.000000 O\n0.254410 0.500000 0.000000 O\n0.768860 0.500000 0.500000 O\n0.000000 0.254410 0.500000 O\n0.500000 0.231140 0.500000 O\n0.500000 0.768860 0.500000 O\n0.000000 0.745591 0.500000 O\n0.500000 0.000000 0.745591 O\n0.500000 0.000000 0.254410 O\n0.745591 0.000000 0.500000 O\n0.500000 0.500000 0.768860 O\n0.254410 0.000000 0.500000 O\n0.000000 0.283066 0.000000 O\n0.000000 0.500000 0.254410 O\n0.500000 0.500000 0.231140 O\n0.231140 0.500000 0.500000 O\n0.000000 0.716934 0.000000 O\n0.500000 0.254410 0.000000 O\n0.283066 0.000000 0.000000 O\n0.000000 0.500000 0.745591 O\n0.000000 0.000000 0.716934 O\n",
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{
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"created_at": "2022-09-04T14:35:42.325865Z",
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"structure_string": "Cd24 N16\n1.0\n8.950036 0.000000 -3.164316\n-4.475017 7.750958 -3.164316\n-0.000000 -0.000000 9.492947\nCd N\n24 16\ndirect\n0.755455 0.030540 0.476978 Cd\n0.476978 0.755455 0.030540 Cd\n0.969460 0.523022 0.244545 Cd\n0.255455 0.778477 0.724914 Cd\n0.446438 0.469460 0.224914 Cd\n0.023022 0.053562 0.278476 Cd\n0.778477 0.724915 0.255454 Cd\n0.775086 0.553562 0.530540 Cd\n0.553562 0.530540 0.775086 Cd\n0.469460 0.224914 0.446438 Cd\n0.721524 0.976979 0.946438 Cd\n0.976979 0.946438 0.721523 Cd\n0.278477 0.023022 0.053562 Cd\n0.523022 0.244545 0.969460 Cd\n0.724915 0.255455 0.778476 Cd\n0.221524 0.275086 0.744545 Cd\n0.744546 0.221524 0.275085 Cd\n0.030540 0.476978 0.755455 Cd\n0.275086 0.744545 0.221523 Cd\n0.244545 0.969460 0.523021 Cd\n0.946438 0.721524 0.976978 Cd\n0.224914 0.446438 0.469460 Cd\n0.530540 0.775086 0.553562 Cd\n0.053562 0.278477 0.023022 Cd\n0.500000 0.500000 0.500000 N\n0.278533 0.528533 0.750000 N\n0.750000 0.778533 0.028532 N\n0.528533 0.750000 0.278532 N\n0.721468 0.471468 0.250000 N\n0.028533 0.750000 0.778533 N\n0.750000 0.278533 0.528532 N\n0.778533 0.028533 0.750000 N\n0.250000 0.721468 0.471467 N\n0.471468 0.250000 0.721467 N\n0.971468 0.250000 0.221467 N\n0.250000 0.221467 0.971468 N\n0.221467 0.971468 0.250000 N\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
"nsites": 40,
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"elements": [
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"N"
],
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"density": 7.367901420777007,
"density_atomic": 0.06074055689126113,
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},
{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.07959773700324589,
"volume": 502.52684945514034,
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{
"id": "jvasp-95247",
"created_at": "2022-09-04T14:35:56.268489Z",
"updated_at": "2022-09-04T14:35:56.268520Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.492110 -0.000000 0.000000\n-0.000000 4.752113 0.000000\n0.000000 0.000000 8.472122\nLi H Ir\n12 24 4\ndirect\n0.540714 0.250000 0.869265 Li\n0.770557 0.750000 0.758831 Li\n0.270557 0.750000 0.741168 Li\n0.229443 0.250000 0.241168 Li\n0.602915 0.750000 0.478542 Li\n0.102915 0.750000 0.021458 Li\n0.729443 0.250000 0.258832 Li\n0.897085 0.250000 0.978542 Li\n0.959286 0.750000 0.369265 Li\n0.459286 0.750000 0.130735 Li\n0.040714 0.250000 0.630735 Li\n0.397085 0.250000 0.521458 Li\n0.387476 0.750000 0.559471 H\n0.104712 0.495644 0.820787 H\n0.612524 0.250000 0.440529 H\n0.112524 0.250000 0.059471 H\n0.887476 0.750000 0.940529 H\n0.225673 0.250000 0.896886 H\n0.334239 0.250000 0.733681 H\n0.165761 0.750000 0.233681 H\n0.665761 0.750000 0.266318 H\n0.725673 0.250000 0.603113 H\n0.604712 0.004356 0.679212 H\n0.834239 0.250000 0.766318 H\n0.895288 0.995643 0.179212 H\n0.345901 0.498625 0.971226 H\n0.895288 0.504356 0.179212 H\n0.395288 0.995643 0.320788 H\n0.104712 0.004356 0.820787 H\n0.604712 0.495644 0.679212 H\n0.274327 0.750000 0.396886 H\n0.845901 0.001375 0.528774 H\n0.654099 -0.001375 0.028774 H\n0.154099 0.501375 0.471226 H\n0.654099 0.501375 0.028774 H\n0.154099 -0.001375 0.471226 H\n0.345901 0.001375 0.971226 Ir\n0.845901 0.498625 0.528774 Ir\n0.395288 0.504356 0.320788 Ir\n0.774327 0.750000 0.103113 Ir\n",
"nsites": 40,
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"elements": [
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"H",
"Ir"
],
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"density": 4.256301604144274,
"density_atomic": 0.11699449309887358,
"volume": 341.896434101351,
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"formula_full": "Li12 H24 Ir4",
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},
{
"id": "jvasp-88121",
"created_at": "2022-09-04T14:35:45.728053Z",
"updated_at": "2022-09-04T14:35:45.728071Z",
"structure_string": "Tb4 B12 O24\n1.0\n6.097002 -0.000216 0.000000\n-0.005394 7.802130 0.000000\n0.000000 0.000000 8.324985\nTb B O\n4 12 24\ndirect\n0.491537 0.249954 0.499090 Tb\n0.508463 0.750046 0.500911 Tb\n0.008463 0.750046 0.999090 Tb\n0.991537 0.249953 0.000911 Tb\n0.118987 0.506105 0.315232 B\n0.118772 0.994847 0.684817 B\n0.988983 0.249985 0.499474 B\n0.381228 0.005152 0.184817 B\n0.381014 0.493895 0.815233 B\n0.488983 0.249985 0.000526 B\n0.618987 0.506105 0.184768 B\n0.618772 0.994847 0.815184 B\n0.511017 0.750014 0.999475 B\n0.011017 0.750015 0.500526 B\n0.881013 0.493895 0.684768 B\n0.881228 0.005152 0.315183 B\n0.062894 0.007110 0.839972 O\n0.436660 0.505225 0.659963 O\n0.563340 0.494775 0.340038 O\n0.839597 0.333100 0.614558 O\n0.660403 0.666899 0.114557 O\n0.063340 0.494775 0.159963 O\n0.142379 0.364832 0.416448 O\n0.857621 0.635167 0.583552 O\n0.936660 0.505224 0.840038 O\n0.437107 0.992890 0.339972 O\n0.357798 0.864901 0.082390 O\n0.160172 0.833296 0.616038 O\n0.339597 0.333101 0.885443 O\n0.339829 0.166704 0.116038 O\n0.839828 0.166704 0.383962 O\n0.160404 0.666899 0.385443 O\n0.660172 0.833296 0.883963 O\n0.642379 0.364832 0.083552 O\n0.642202 0.135099 0.917611 O\n0.357622 0.635168 0.916449 O\n0.857798 0.864900 0.417610 O\n0.937107 0.992890 0.160029 O\n0.142202 0.135099 0.582390 O\n0.562894 0.007109 0.660029 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.819638894017436,
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"volume": 396.01621519020796,
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"formula_full": "Tb4 B12 O24",
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},
{
"id": "jvasp-25548",
"created_at": "2022-09-04T14:38:09.976337Z",
"updated_at": "2022-09-04T14:38:09.976360Z",
"structure_string": "Rb6 As2 Se32\n1.0\n10.254503 0.000000 5.920440\n3.418168 9.668038 5.920440\n0.000000 0.000000 11.840880\nRb As Se\n6 2 32\ndirect\n-0.000000 -0.000000 0.500000 Rb\n0.000000 0.500000 -0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.625000 0.625000 0.625000 Rb\n0.375000 0.375000 0.375000 Rb\n0.500000 -0.000000 0.000000 Rb\n0.125000 0.125000 0.125000 As\n0.875000 0.875000 0.875000 As\n0.468331 0.053611 0.303582 Se\n0.053611 0.468331 0.674476 Se\n0.674476 0.468331 0.303582 Se\n0.674476 0.053611 0.468331 Se\n0.468331 0.303582 0.674476 Se\n0.303582 0.468331 0.053611 Se\n0.468331 0.674476 0.053611 Se\n0.303582 0.053611 0.674476 Se\n0.053611 0.674476 0.303582 Se\n0.674476 0.303582 0.053611 Se\n0.696418 0.325524 0.531669 Se\n0.531669 0.946389 0.696418 Se\n0.946389 0.531669 0.325524 Se\n0.325524 0.531669 0.696418 Se\n0.303582 0.674476 0.468331 Se\n0.325524 0.946389 0.531669 Se\n0.531669 0.696418 0.325524 Se\n0.696418 0.531669 0.946389 Se\n0.053611 0.303582 0.468331 Se\n0.696418 0.946389 0.325524 Se\n0.946389 0.325524 0.696418 Se\n0.325524 0.696418 0.946389 Se\n0.793281 0.793281 0.793281 Se\n0.120157 0.793281 0.793281 Se\n0.793281 0.793281 0.120156 Se\n0.793281 0.120156 0.793281 Se\n0.206719 0.206719 0.206719 Se\n0.879844 0.206719 0.206719 Se\n0.206719 0.206719 0.879845 Se\n0.206719 0.879845 0.206719 Se\n0.946389 0.696418 0.531669 Se\n0.531669 0.325524 0.946389 Se\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "As-Rb-Se",
"density": 4.511459440430067,
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"formula_full": "Rb6 As2 Se32",
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"spacegroup": 203
},
{
"id": "jvasp-59285",
"created_at": "2022-09-04T14:38:02.279648Z",
"updated_at": "2022-09-04T14:38:02.279669Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.362356 -0.000000 0.000000\n-0.000000 8.773154 0.000000\n0.000000 0.000000 9.342601\nMg Si O\n8 8 24\ndirect\n0.250000 0.904301 0.000000 Mg\n0.750001 0.595699 0.500000 Mg\n0.750001 0.095699 0.000000 Mg\n0.250000 0.404301 0.500000 Mg\n0.750001 0.736915 0.000000 Mg\n0.250000 0.763084 0.500000 Mg\n0.250000 0.263085 0.000000 Mg\n0.750001 0.236915 0.500000 Mg\n0.933683 0.408399 0.207776 Si\n0.433682 0.091601 0.292224 Si\n0.066318 0.091601 0.707776 Si\n0.566318 0.408399 0.792224 Si\n0.566318 0.908398 0.707776 Si\n0.433682 0.591601 0.207776 Si\n0.933683 0.908398 0.292224 Si\n0.066318 0.591601 0.792224 Si\n0.069851 0.750730 0.877399 O\n0.578605 0.406002 0.617804 O\n0.078604 0.093998 0.882196 O\n0.078604 0.593998 0.617804 O\n0.578605 0.906001 0.882196 O\n0.421396 0.593998 0.382196 O\n0.921397 0.906001 0.117804 O\n0.930149 0.749269 0.377399 O\n0.430149 0.750730 0.122601 O\n0.569852 0.749269 0.622601 O\n0.069851 0.250730 0.622601 O\n0.288411 0.973779 0.650088 O\n0.430149 0.250730 0.377399 O\n0.930149 0.249270 0.122601 O\n0.711589 0.026220 0.349911 O\n0.211589 0.473779 0.150088 O\n0.788412 0.026220 0.650088 O\n0.288411 0.473779 0.849911 O\n0.421396 0.093998 0.117804 O\n0.788412 0.526220 0.849911 O\n0.211589 0.973779 0.349911 O\n0.711589 0.526220 0.150088 O\n0.569852 0.249270 0.877399 O\n0.921397 0.406002 0.382196 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.03420358737088,
"density_atomic": 0.09100825642706276,
"volume": 439.5205618740473,
"volume_molar": 6.617136726299505,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 60
},
{
"id": "jvasp-98821",
"created_at": "2022-09-04T14:36:01.349966Z",
"updated_at": "2022-09-04T14:36:01.349977Z",
"structure_string": "Si8 Br32\n1.0\n10.945056 -0.000000 0.000000\n-0.000000 10.945056 0.000000\n-0.000000 -0.000000 10.945056\nSi Br\n8 32\ndirect\n0.370029 0.629972 0.129972 Si\n0.129972 0.129972 0.129972 Si\n0.870029 0.870029 0.870029 Si\n0.129972 0.370029 0.629972 Si\n0.629972 0.129972 0.370029 Si\n0.870029 0.629972 0.370029 Si\n0.370029 0.870029 0.629972 Si\n0.629972 0.370029 0.870029 Si\n0.246860 0.253140 0.746860 Br\n0.008242 0.252563 0.517763 Br\n0.752563 0.517763 0.491758 Br\n0.982238 0.991759 0.752563 Br\n0.008242 0.247438 0.017763 Br\n0.747438 0.017763 0.491758 Br\n0.491758 0.752563 0.517763 Br\n0.482237 0.991759 0.747438 Br\n0.753140 0.746860 0.253140 Br\n0.246860 0.246860 0.246860 Br\n0.253140 0.746860 0.246860 Br\n0.753140 0.753140 0.753140 Br\n0.991759 0.752563 0.982238 Br\n0.247438 0.017763 0.008242 Br\n0.247438 0.482237 0.508242 Br\n0.982238 0.508242 0.252563 Br\n0.252563 0.982238 0.508242 Br\n0.991759 0.747438 0.482237 Br\n0.252563 0.517763 0.008242 Br\n0.517763 0.491758 0.752563 Br\n0.482237 0.508242 0.247438 Br\n0.017763 0.491758 0.747438 Br\n0.508242 0.252563 0.982238 Br\n0.746860 0.253140 0.753140 Br\n0.746860 0.246860 0.253140 Br\n0.017763 0.008242 0.247438 Br\n0.752563 0.982238 0.991759 Br\n0.508242 0.247438 0.482237 Br\n0.747438 0.482237 0.991759 Br\n0.253140 0.753140 0.746860 Br\n0.517763 0.008242 0.252563 Br\n0.491758 0.747438 0.017763 Br\n",
"nsites": 40,
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"elements": [
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"density": 3.522829989748764,
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"volume": 1311.1547839561704,
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"formula_full": "Si8 Br32",
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"spacegroup": 205
},
{
"id": "jvasp-95483",
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