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{
"id": "jvasp-94894",
"created_at": "2022-09-04T14:36:15.206776Z",
"updated_at": "2022-09-04T14:36:15.206794Z",
"structure_string": "Sn2 Rh3 S2\n1.0\n2.867166 1.655358 4.486672\n-2.867166 1.655358 4.486672\n-0.000000 -3.310718 4.486672\nSn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 0.500000 Rh\n-0.000000 0.500000 -0.000000 Rh\n0.500000 -0.000000 -0.000000 Rh\n0.712359 0.712359 0.712358 S\n0.287641 0.287641 0.287641 S\n",
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{
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"structure_string": "Dy2 Al3 Si2\n1.0\n4.056778 0.000000 0.000000\n-2.028389 5.014205 -0.971042\n0.000000 0.001302 6.643514\nDy Al Si\n2 3 2\ndirect\n0.380529 0.761056 0.678519 Dy\n0.619472 0.238944 0.321481 Dy\n0.694765 0.389530 0.866249 Al\n0.000000 0.000000 0.000000 Al\n0.305236 0.610471 0.133751 Al\n0.906322 0.812644 0.361006 Si\n0.093678 0.187357 0.638994 Si\n",
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{
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"created_at": "2022-09-04T14:36:09.231764Z",
"updated_at": "2022-09-04T14:36:09.231792Z",
"structure_string": "Pu2 W2 C3\n1.0\n0.000000 3.278175 -0.000000\n0.226670 -0.000000 5.674024\n5.497563 -1.639088 -1.759898\nPu W C\n2 2 3\ndirect\n0.609456 0.833832 0.218913 Pu\n0.390542 0.166166 0.781086 Pu\n0.848050 0.622567 0.696103 W\n0.151947 0.377432 0.303896 W\n0.000000 0.500000 0.000000 C\n0.262854 0.747262 0.525709 C\n0.737144 0.252737 0.474290 C\n",
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"elements": [
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],
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"density": 14.297544983512834,
"density_atomic": 0.06759051481978408,
"volume": 103.5648273824224,
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"formula_full": "Pu2 W2 C3",
"formula_reduced": "Pu2W2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-50339",
"created_at": "2022-09-04T14:36:19.076547Z",
"updated_at": "2022-09-04T14:36:19.076569Z",
"structure_string": "Rb4 Be4 O6\n1.0\n0.000000 4.991001 0.022842\n8.645192 0.000000 0.000000\n0.000000 -2.788671 -5.851076\nRb Be O\n4 4 6\ndirect\n0.225185 0.346802 0.935312 Rb\n0.225185 0.153198 0.435312 Rb\n0.774816 0.846802 0.564689 Rb\n0.774815 0.653198 0.064689 Rb\n0.302467 0.508346 0.503345 Be\n0.697534 0.008346 0.996656 Be\n0.302467 0.991654 0.003345 Be\n0.697534 0.491654 0.496656 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.393991 0.942371 0.807321 O\n0.606010 0.442371 0.692681 O\n0.393991 0.557628 0.307320 O\n0.606009 0.057629 0.192681 O\n",
"nsites": 14,
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"elements": [
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"Be",
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],
"chemical_system": "Be-O-Rb",
"density": 3.1239284291947014,
"density_atomic": 0.05557485544956462,
"volume": 251.9124860829427,
"volume_molar": 10.836088931378729,
"formula_full": "Rb4 Be4 O6",
"formula_reduced": "Rb2Be2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-94890",
"created_at": "2022-09-04T14:36:08.914460Z",
"updated_at": "2022-09-04T14:36:08.914486Z",
"structure_string": "Sm2 Cr2 C3\n1.0\n0.000000 -3.487174 -0.000000\n-4.979662 1.743586 1.387751\n-0.031606 -0.000000 -5.695394\nSm Cr C\n2 2 3\ndirect\n0.398328 0.796659 0.181830 Sm\n0.601670 0.203341 0.818170 Sm\n0.159066 0.318135 0.396338 Cr\n0.840932 0.681866 0.603661 Cr\n0.294734 0.589471 0.717886 C\n0.705264 0.410530 0.282114 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.388689491101202,
"density_atomic": 0.07066911520785335,
"volume": 99.05317166362514,
"volume_molar": 8.521602035468485,
"formula_full": "Sm2 Cr2 C3",
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"spacegroup": 12
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{
"id": "jvasp-16126",
"created_at": "2022-09-04T14:36:43.665258Z",
"updated_at": "2022-09-04T14:36:43.665276Z",
"structure_string": "Y2 Al3 Si2\n1.0\n4.060429 0.000000 -0.000000\n-2.030214 5.022469 -0.996421\n-0.000000 0.022390 6.661954\nY Al Si\n2 3 2\ndirect\n0.380403 0.760804 0.678825 Y\n0.619598 0.239196 0.321175 Y\n0.694599 0.389197 0.866233 Al\n0.000000 0.000000 0.000000 Al\n0.305402 0.610803 0.133767 Al\n0.906576 0.813148 0.360822 Si\n0.093426 0.186852 0.639178 Si\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.846618662583993,
"density_atomic": 0.05148938982856668,
"volume": 135.95033895927722,
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"formula_full": "Y2 Al3 Si2",
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"spacegroup": 12
},
{
"id": "jvasp-49880",
"created_at": "2022-09-04T14:36:44.202077Z",
"updated_at": "2022-09-04T14:36:44.202098Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.938602 0.009871\n5.256943 0.000000 0.000000\n0.000000 -2.108996 -4.924673\nNa Be O\n4 4 6\ndirect\n0.812351 0.374976 0.071671 Na\n0.812350 0.125024 0.571670 Na\n0.187648 0.874976 0.428329 Na\n0.187648 0.625023 0.928329 Na\n0.668539 0.602404 0.428779 Be\n0.331460 0.102404 0.071221 Be\n0.668538 0.897596 0.928779 Be\n0.331459 0.397596 0.571221 Be\n-0.000001 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.588839 0.852785 0.207614 O\n0.411160 0.352786 0.292386 O\n0.588839 0.647214 0.707614 O\n0.411159 0.147214 0.792385 O\n",
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"elements": [
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"density": 2.9118062492732193,
"density_atomic": 0.10959361202122027,
"volume": 127.74467180887535,
"volume_molar": 5.494974249807509,
"formula_full": "Na4 Be4 O6",
"formula_reduced": "Na2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2098672428571429,
"spacegroup": 14
},
{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
"nsites": 14,
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"elements": [
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"density": 2.142784467155768,
"density_atomic": 0.0626331794490857,
"volume": 223.52369978887234,
"volume_molar": 9.61493702374694,
"formula_full": "K4 Be4 O6",
"formula_reduced": "K2Be2O3",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-9413",
"created_at": "2022-09-04T14:37:01.510592Z",
"updated_at": "2022-09-04T14:37:01.510618Z",
"structure_string": "S6 N4 O4\n1.0\n4.313372 0.000000 -1.203265\n-0.235004 6.547962 -0.842424\n0.020086 -0.107530 8.404763\nS N O\n6 4 4\ndirect\n0.352872 0.128580 0.311219 S\n0.041654 0.371419 0.688781 S\n0.647129 0.871419 0.688782 S\n0.958347 0.628580 0.311219 S\n0.361957 0.250000 0.000000 S\n0.638043 0.750000 0.000001 S\n0.804876 0.803171 0.858637 N\n0.053762 0.303172 0.858636 N\n0.195126 0.196828 0.141364 N\n0.946239 0.696828 0.141365 N\n0.659110 0.603333 0.350093 O\n0.690982 0.103333 0.350093 O\n0.309019 0.896667 0.649908 O\n0.340891 0.396667 0.649908 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.187826178503909,
"density_atomic": 0.05904195227199254,
"volume": 237.1195304570089,
"volume_molar": 10.19976563826582,
"formula_full": "S6 N4 O4",
"formula_reduced": "S3(NO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 3.3672076428571422,
"spacegroup": 15
},
{
"id": "jvasp-16166",
"created_at": "2022-09-04T14:36:55.366724Z",
"updated_at": "2022-09-04T14:36:55.366749Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n4.223592 0.000000 -0.878190\n-0.261835 4.954365 -1.259275\n-0.007769 0.039503 10.558266\nBa Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ba\n0.814141 0.814187 0.628281 Ba\n0.185859 0.185812 0.371719 Ba\n0.065583 0.565547 0.131165 Al\n0.934417 0.434451 0.868835 Al\n0.634360 0.634293 0.268719 Si\n0.365640 0.365706 0.731281 Si\n",
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"elements": [
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"volume": 221.1193852305812,
"volume_molar": 19.023029466046072,
"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3868758157142855,
"spacegroup": 71
},
{
"id": "jvasp-18503",
"created_at": "2022-09-04T14:36:44.686795Z",
"updated_at": "2022-09-04T14:36:44.686805Z",
"structure_string": "U3 Si2 C2\n1.0\n3.596452 -0.000000 -0.668772\n-0.124361 3.594301 -0.668772\n-0.207260 -0.214556 8.890108\nU Si C\n3 2 2\ndirect\n0.826387 0.826386 0.652776 U\n0.173612 0.173612 0.347225 U\n0.000000 0.000000 0.000000 U\n0.584139 0.584138 0.168278 Si\n0.415861 0.415860 0.831723 Si\n0.695382 0.695381 0.390765 C\n0.304618 0.304617 0.609236 C\n",
"nsites": 7,
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],
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"volume": 113.88793402195685,
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"formula_full": "U3 Si2 C2",
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},
{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
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"volume": 398.041714165767,
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"formula_full": "Tl4 Sn4 S6",
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"formula_anonymous": "A2B2C3",
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}
]
}