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{
"id": "jvasp-101701",
"created_at": "2022-09-04T14:36:48.499273Z",
"updated_at": "2022-09-04T14:36:48.499296Z",
"structure_string": "Nd2 Fe1 Sb4\n1.0\n4.423969 -0.000000 0.000000\n0.000000 4.423969 0.000000\n0.000000 -0.000000 9.675159\nNd Fe Sb\n2 1 4\ndirect\n-0.000000 0.500000 0.236905 Nd\n0.500000 0.000000 0.763095 Nd\n0.500000 0.500000 -0.000000 Fe\n-0.000000 0.500000 0.874120 Sb\n0.500000 0.000000 0.125880 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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{
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"structure_string": "Nd1 Fe1 Ge1\n1.0\n4.185923 -0.000000 0.000000\n-2.092961 3.625116 0.000000\n0.000000 -0.000000 4.067948\nNd Fe Ge\n1 1 1\ndirect\n0.666666 0.333334 -0.000000 Nd\n0.000000 0.000000 0.500000 Fe\n0.333334 0.666667 0.500000 Ge\n",
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{
"id": "jvasp-10170",
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"structure_string": "Ca2 Sb4 O8\n1.0\n3.510427 0.000079 0.003303\n1.755056 6.607344 0.015605\n1.746214 1.744827 9.994109\nCa Sb O\n2 4 8\ndirect\n0.748724 0.733479 0.760937 Ca\n0.248951 0.233454 0.260948 Ca\n0.387876 0.303790 0.912180 Sb\n0.888187 0.803776 0.412128 Sb\n0.109478 0.163163 0.609762 Sb\n0.609788 0.663151 0.109709 Sb\n0.082562 0.597404 0.229760 O\n0.582327 0.097439 0.729793 O\n0.415344 0.869494 0.292093 O\n0.915109 0.369528 0.792127 O\n0.761562 0.357055 0.112124 O\n0.261343 0.857087 0.612163 O\n0.236112 0.609884 0.909759 O\n0.736332 0.109852 0.409718 O\n",
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"elements": [
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"volume": 231.68438805801273,
"volume_molar": 9.965971405570112,
"formula_full": "Ca2 Sb4 O8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-1017",
"created_at": "2022-09-04T14:37:45.854841Z",
"updated_at": "2022-09-04T14:37:45.854868Z",
"structure_string": "Tb3\n1.0\n3.470030 -0.002490 8.034836\n1.658873 3.047828 8.034836\n-0.004192 -0.002490 8.752124\nTb\n3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.222226 0.222226 0.222226 Tb\n0.777773 0.777774 0.777774 Tb\n",
"nsites": 3,
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"elements": [
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"formula_anonymous": "A",
"energy_above_hull": 1.600000000046009e-06,
"spacegroup": 166
},
{
"id": "jvasp-101698",
"created_at": "2022-09-04T14:36:35.943859Z",
"updated_at": "2022-09-04T14:36:35.943893Z",
"structure_string": "Pr2 Al2 Zn2\n1.0\n4.506344 0.028262 3.688312\n2.145109 3.963136 3.688312\n-0.018878 -0.011328 7.578963\nPr Al Zn\n2 2 2\ndirect\n0.537546 0.537547 0.207604 Pr\n0.462453 0.462453 0.792395 Pr\n0.162653 0.162653 0.388249 Al\n0.837346 0.837347 0.611751 Al\n0.834431 0.834432 0.219187 Zn\n0.165568 0.165568 0.780813 Zn\n",
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"elements": [
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"density": 5.727908687179431,
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"volume": 135.26778358196236,
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"formula_full": "Pr2 Al2 Zn2",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-101697",
"created_at": "2022-09-04T14:36:35.267668Z",
"updated_at": "2022-09-04T14:36:35.267687Z",
"structure_string": "Rb5 Bi4\n1.0\n6.683177 -0.037002 2.447275\n4.184496 5.211163 2.447275\n0.008929 0.004251 11.967078\nRb Bi\n5 4\ndirect\n0.406189 0.406188 0.888523 Rb\n0.601921 0.601920 0.106560 Rb\n0.751542 0.751541 0.664488 Rb\n0.256851 0.256850 0.330681 Rb\n0.504703 0.504702 0.497223 Rb\n0.051363 0.051362 0.671021 Bi\n0.956757 0.956756 0.324194 Bi\n0.113920 0.113920 0.889044 Bi\n0.894160 0.894159 0.106164 Bi\n",
"nsites": 9,
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"elements": [
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"density": 5.01251585089887,
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"volume": 418.4911609247853,
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"formula_full": "Rb5 Bi4",
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"formula_anonymous": "A4B5",
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"spacegroup": 12
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{
"id": "jvasp-101696",
"created_at": "2022-09-04T14:36:35.133683Z",
"updated_at": "2022-09-04T14:36:35.133702Z",
"structure_string": "Sn1 Te2 Pd6\n1.0\n4.005053 -0.011201 -10.068466\n-0.157415 4.001974 -10.068466\n0.010800 0.011201 10.835790\nSn Te Pd\n1 2 6\ndirect\n0.999609 0.999611 -0.000003 Sn\n0.677594 0.677595 -0.000002 Te\n0.316381 0.316382 -0.000001 Te\n0.906329 0.406330 0.499998 Pd\n0.406329 0.906330 0.499997 Pd\n0.095832 0.595832 0.499998 Pd\n0.595832 0.095832 0.499999 Pd\n0.501321 0.501322 -0.000002 Pd\n0.803382 0.803383 -0.000003 Pd\n",
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"elements": [
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"Te",
"Pd"
],
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"density": 9.630732723788375,
"density_atomic": 0.051557011639492195,
"volume": 174.56403530390196,
"volume_molar": 11.680546580374521,
"formula_full": "Sn1 Te2 Pd6",
"formula_reduced": "Sn(TePd3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 107
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{
"id": "jvasp-101695",
"created_at": "2022-09-04T14:36:43.694340Z",
"updated_at": "2022-09-04T14:36:43.694357Z",
"structure_string": "Sm1 Pa1 O4\n1.0\n3.837862 -0.000000 0.000000\n0.000000 3.837862 0.000000\n-0.000000 -0.000000 5.485952\nSm Pa O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Pa\n0.500000 0.000000 0.735216 O\n-0.000000 0.500000 0.264784 O\n0.500000 0.000000 0.264784 O\n-0.000000 0.500000 0.735216 O\n",
"nsites": 6,
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"elements": [
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"density": 9.152974243472164,
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"volume": 80.80360043364028,
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"formula_full": "Sm1 Pa1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 123
},
{
"id": "jvasp-101692",
"created_at": "2022-09-04T14:36:34.537668Z",
"updated_at": "2022-09-04T14:36:34.537691Z",
"structure_string": "Sr1 La1 Mn1 O4\n1.0\n3.715569 -0.000000 1.075185\n-0.311130 3.702520 1.075185\n0.022149 0.024088 6.881084\nSr La Mn O\n1 1 1 4\ndirect\n0.358469 0.358469 0.283062 Sr\n0.641632 0.641633 0.716736 La\n0.996963 0.996963 0.006076 Mn\n0.504676 0.004676 0.990648 O\n0.004675 0.504676 0.990648 O\n0.165254 0.165254 0.669491 O\n0.828331 0.828331 0.343339 O\n",
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"Mn",
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"density_atomic": 0.07409728687809461,
"volume": 94.47039554250415,
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"formula_full": "Sr1 La1 Mn1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-101691",
"created_at": "2022-09-04T14:36:34.380661Z",
"updated_at": "2022-09-04T14:36:34.380680Z",
"structure_string": "Ta3 Ru1\n1.0\n2.869051 -0.008282 0.000000\n-0.944455 2.709156 0.000000\n-0.000000 -0.000000 8.808460\nTa Ru\n3 1\ndirect\n0.499999 0.500001 0.763382 Ta\n0.000000 0.000000 0.500000 Ta\n0.499999 0.500001 0.236618 Ta\n0.000000 0.000000 0.000000 Ru\n",
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},
{
"id": "jvasp-101690",
"created_at": "2022-09-04T14:36:49.631393Z",
"updated_at": "2022-09-04T14:36:49.631406Z",
"structure_string": "Ta1 Ti1\n1.0\n2.831912 -0.015517 0.000000\n-0.929993 2.674898 0.000000\n-0.000000 -0.000000 4.626365\nTa Ti\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500001 Ti\n",
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{
"id": "jvasp-10169",
"created_at": "2022-09-04T14:37:14.173218Z",
"updated_at": "2022-09-04T14:37:14.173226Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.278033 -0.000044 -0.000368\n-1.638976 6.465510 -0.027507\n-1.637348 -2.953296 9.648151\nMg Sb O\n2 4 8\ndirect\n0.517915 0.266416 0.760971 Mg\n0.517478 0.766645 0.260910 Mg\n0.311009 0.694604 0.918960 Sb\n0.310519 0.194765 0.419110 Sb\n0.724868 0.838297 0.602776 Sb\n0.724378 0.338457 0.102927 Sb\n0.342188 0.438217 0.238710 O\n0.342449 0.937939 0.738588 O\n0.692943 0.095126 0.283298 O\n0.693202 0.594848 0.783176 O\n0.891197 0.659518 0.115309 O\n0.891535 0.159401 0.615314 O\n0.144192 0.373544 0.906575 O\n0.143857 0.873661 0.406571 O\n",
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"formula_anonymous": "AB2C4",
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}