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{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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"elements": [
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"Nd",
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],
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{
"id": "jvasp-35387",
"created_at": "2022-09-04T14:37:51.185066Z",
"updated_at": "2022-09-04T14:37:51.185077Z",
"structure_string": "Tm2 Cr2 C3\n1.0\n0.000000 3.322655 -0.000000\n0.026613 -0.000000 5.480386\n4.987255 -1.661328 -1.475923\nTm Cr C\n2 2 3\ndirect\n0.607445 0.316263 0.214891 Tm\n0.392553 0.683739 0.785109 Tm\n0.844539 0.114388 0.689083 Cr\n0.155459 0.885614 0.310917 Cr\n0.282354 0.235179 0.564711 C\n0.717644 0.764822 0.435290 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Cr",
"C"
],
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"density": 8.72565156105939,
"density_atomic": 0.07696909749765758,
"volume": 90.94559021187735,
"volume_molar": 7.824102082245766,
"formula_full": "Tm2 Cr2 C3",
"formula_reduced": "Tm2Cr2C3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-17205",
"created_at": "2022-09-04T14:37:42.459551Z",
"updated_at": "2022-09-04T14:37:42.459582Z",
"structure_string": "Ce2 Mo2 C3\n1.0\n3.240039 -0.000000 -0.898720\n-0.632598 5.263485 -2.280625\n-0.004043 -0.023164 6.275235\nCe Mo C\n2 2 3\ndirect\n0.395737 0.192643 0.791472 Ce\n0.604264 0.807357 0.208528 Ce\n0.158438 0.325655 0.316875 Mo\n0.841563 0.674345 0.683125 Mo\n0.000000 0.000000 0.000000 C\n0.251982 0.738727 0.503964 C\n0.748018 0.261272 0.496036 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mo",
"C"
],
"chemical_system": "C-Ce-Mo",
"density": 7.899667773733959,
"density_atomic": 0.06553463459473668,
"volume": 106.81374884116917,
"volume_molar": 9.189249008925824,
"formula_full": "Ce2 Mo2 C3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-16297",
"created_at": "2022-09-04T14:37:49.620062Z",
"updated_at": "2022-09-04T14:37:49.620077Z",
"structure_string": "Ba3 Al2 Ge2\n1.0\n4.262379 0.000000 -0.904002\n-0.264925 4.971859 -1.249126\n0.019693 0.012319 10.593434\nBa Al Ge\n3 2 2\ndirect\n0.814921 0.814928 0.629844 Ba\n0.500000 -0.000000 0.000000 Ba\n0.185078 0.185072 0.370156 Ba\n0.934948 0.434955 0.869898 Al\n0.065051 0.565046 0.130102 Al\n0.363925 0.363936 0.727852 Ge\n0.636073 0.636065 0.272148 Ge\n",
"nsites": 7,
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"elements": [
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"density": 4.517916536723504,
"density_atomic": 0.031159228252401205,
"volume": 224.65254733838162,
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"formula_full": "Ba3 Al2 Ge2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 71
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{
"id": "jvasp-38897",
"created_at": "2022-09-04T14:37:37.309881Z",
"updated_at": "2022-09-04T14:37:37.309903Z",
"structure_string": "Bi4 Rh6 S4\n1.0\n-5.760412 -4.202713 0.049359\n5.760412 -4.202713 -0.049359\n0.152514 4.202713 5.858216\nBi Rh S\n4 6 4\ndirect\n0.252853 0.994286 0.247138 Bi\n0.748651 0.497883 0.246533 Bi\n0.251350 0.502117 0.753468 Bi\n0.747148 0.005714 0.752863 Bi\n-0.000000 0.499999 -0.000000 Rh\n0.246251 0.246251 -0.000000 Rh\n0.753748 0.753748 -0.000000 Rh\n0.500000 0.000001 0.000000 Rh\n0.004317 0.243582 0.247897 Rh\n-0.004315 0.756418 0.752103 Rh\n0.304210 0.548313 0.308082 S\n0.759769 0.003872 0.308082 S\n0.695790 0.451688 0.691918 S\n0.240231 0.996129 0.691919 S\n",
"nsites": 14,
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"elements": [
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"Rh",
"S"
],
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"density": 9.257084666126392,
"density_atomic": 0.049346062984169596,
"volume": 283.7105769611499,
"volume_molar": 12.203893068291842,
"formula_full": "Bi4 Rh6 S4",
"formula_reduced": "Bi2Rh3S2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
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{
"id": "jvasp-52551",
"created_at": "2022-09-04T14:37:51.782171Z",
"updated_at": "2022-09-04T14:37:51.782192Z",
"structure_string": "Ba4 Na4 O6\n1.0\n0.000000 5.758842 -0.032581\n5.614648 0.000000 0.000000\n0.000000 -2.323149 -8.177828\nBa Na O\n4 4 6\ndirect\n0.692759 0.469923 0.333294 Ba\n0.807241 0.969923 0.666706 Ba\n0.192759 0.030077 0.333294 Ba\n0.307241 0.530077 0.666706 Ba\n0.184004 0.639358 0.072340 Na\n0.684004 0.860643 0.072340 Na\n0.315995 0.139358 0.927660 Na\n0.815995 0.360643 0.927660 Na\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.667196 -0.022548 0.332745 O\n0.167196 0.522549 0.332745 O\n0.832804 0.477452 0.667255 O\n0.332804 0.022548 0.667255 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Na-O",
"density": 4.622519084390958,
"density_atomic": 0.05286094598703262,
"volume": 264.8458089159879,
"volume_molar": 11.392419578486729,
"formula_full": "Ba4 Na4 O6",
"formula_reduced": "Ba2Na2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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],
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"volume": 155.27253734577081,
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"formula_full": "Ti3 Te2 Se2",
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"spacegroup": 12
},
{
"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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"density": 3.846618662583993,
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"volume": 135.95033895927722,
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"formula_full": "Y2 Al3 Si2",
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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",
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"elements": [
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"volume": 237.1195304570089,
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"formula_full": "S6 N4 O4",
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"spacegroup": 15
},
{
"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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"spacegroup": 14
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{
"id": "jvasp-116610",
"created_at": "2022-09-04T14:38:42.463899Z",
"updated_at": "2022-09-04T14:38:42.463925Z",
"structure_string": "Li4 Ce4 Si6\n1.0\n9.442999 -0.002492 0.000000\n-8.413666 4.287243 0.000000\n0.000000 0.000000 6.730950\nLi Ce Si\n4 4 6\ndirect\n0.811130 0.188870 0.561255 Li\n0.188869 0.811130 0.438745 Li\n0.188869 0.811130 0.061255 Li\n0.811130 0.188870 0.938745 Li\n0.550870 0.449129 0.250000 Ce\n0.449129 0.550870 0.750000 Ce\n0.343033 0.656967 0.250000 Ce\n0.656967 0.343033 0.750000 Ce\n0.940752 0.059249 0.072050 Si\n0.059248 0.940751 0.927950 Si\n0.059248 0.940751 0.572050 Si\n0.940752 0.059249 0.427950 Si\n0.719973 0.280027 0.250000 Si\n0.280026 0.719973 0.750000 Si\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.613780540287011,
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"volume": 272.35755641723284,
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"formula_full": "Li4 Ce4 Si6",
"formula_reduced": "Li2Ce2Si3",
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"spacegroup": 63
}
]
}