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{
"id": "jvasp-4370",
"created_at": "2022-09-04T14:37:08.450289Z",
"updated_at": "2022-09-04T14:37:08.450315Z",
"structure_string": "Pr1 Sb1\n1.0\n4.155313 0.000000 0.000000\n0.000000 4.155313 0.000000\n0.000000 0.000000 3.428519\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "jvasp-19790",
"created_at": "2022-09-04T14:38:28.585570Z",
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"structure_string": "Pr1 Sb1\n1.0\n4.155313 0.000000 0.000000\n0.000000 4.155313 0.000000\n0.000000 0.000000 3.428519\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "jvasp-97970",
"created_at": "2022-09-04T14:35:58.171425Z",
"updated_at": "2022-09-04T14:35:58.171449Z",
"structure_string": "Pu2 Te4\n1.0\n4.451110 -0.000000 -0.000000\n0.000000 4.451110 0.000000\n-0.000000 -0.000000 8.964869\nPu Te\n2 4\ndirect\n0.750000 0.750000 0.724305 Pu\n0.250000 0.250000 0.275696 Pu\n0.750000 0.750000 0.364808 Te\n0.250000 0.250000 0.635192 Te\n0.750000 0.250000 0.000000 Te\n0.250000 0.750000 0.000000 Te\n",
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"formula_full": "Pu2 Te4",
"formula_reduced": "PuTe2",
"formula_anonymous": "AB2",
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},
{
"id": "jvasp-78298",
"created_at": "2022-09-04T14:37:12.514313Z",
"updated_at": "2022-09-04T14:37:12.514328Z",
"structure_string": "Tm1 Sb2\n1.0\n3.372154 0.000000 0.000000\n-1.686077 3.111816 0.000000\n0.000000 0.000000 8.463413\nTm Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n-0.000000 0.500001 0.705268 Sb\n0.499999 0.500001 0.294732 Sb\n",
"nsites": 3,
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"elements": [
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"volume": 88.81101704149712,
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"formula_full": "Tm1 Sb2",
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"formula_anonymous": "AB2",
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"spacegroup": 21
},
{
"id": "jvasp-18944",
"created_at": "2022-09-04T14:35:47.071331Z",
"updated_at": "2022-09-04T14:35:47.071346Z",
"structure_string": "La1 As1\n1.0\n3.788738 -0.000000 2.187428\n1.262913 3.572056 2.187428\n0.000000 0.000000 4.374858\nLa As\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500001 0.500001 As\n",
"nsites": 2,
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"elements": [
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"volume": 59.20750956683863,
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"spacegroup": 225
},
{
"id": "jvasp-29647",
"created_at": "2022-09-04T14:38:32.778989Z",
"updated_at": "2022-09-04T14:38:32.779005Z",
"structure_string": "Bi2 Pb2 Se5\n1.0\n4.269297 -0.000000 0.000000\n-2.134649 3.697320 0.000000\n-0.000000 -0.000000 16.879315\nBi Pb Se\n2 2 5\ndirect\n0.000000 0.000000 0.668125 Bi\n0.000000 0.000000 0.331875 Bi\n0.333333 0.666667 0.109549 Pb\n0.666667 0.333333 0.890450 Pb\n0.666667 0.333333 0.578066 Se\n0.333333 0.666667 0.781943 Se\n0.666667 0.333333 0.218056 Se\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.421934 Se\n",
"nsites": 9,
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"elements": [
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"density": 7.648078644420954,
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"volume": 266.4392645709241,
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"formula_full": "Bi2 Pb2 Se5",
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"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.1625996748148149,
"spacegroup": 164
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{
"id": "jvasp-12306",
"created_at": "2022-09-04T14:37:26.904657Z",
"updated_at": "2022-09-04T14:37:26.904684Z",
"structure_string": "U7 Te12\n1.0\n6.217214 -10.768531 0.000000\n6.217214 10.768530 0.000000\n0.000000 0.000000 4.200920\nU Te\n7 12\ndirect\n0.844887 0.567692 0.000000 U\n0.432307 0.277194 0.000000 U\n0.722805 0.155112 0.000000 U\n0.291004 0.839819 0.500000 U\n0.160181 0.451185 0.500000 U\n0.548815 0.708995 0.500000 U\n0.000000 0.000000 0.000000 U\n0.996987 0.785810 0.500000 Te\n0.214190 0.211176 0.500000 Te\n0.788824 0.003012 0.500000 Te\n0.614812 0.475775 0.500000 Te\n0.491472 0.863886 0.000000 Te\n0.744197 0.751888 0.000000 Te\n0.136113 0.627586 0.000000 Te\n0.860962 0.385187 0.500000 Te\n0.007691 0.255802 0.000000 Te\n0.248111 0.992309 0.000000 Te\n0.372413 0.508527 0.000000 Te\n0.524224 0.139037 0.500000 Te\n",
"nsites": 19,
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"elements": [
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"density": 9.438863909731598,
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"volume": 562.5053605816215,
"volume_molar": 17.82887610356358,
"formula_full": "U7 Te12",
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"formula_anonymous": "A7B12",
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"spacegroup": 174
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{
"id": "jvasp-28710",
"created_at": "2022-09-04T14:36:56.942459Z",
"updated_at": "2022-09-04T14:36:56.942485Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.327577 0.000000 0.000000\n-1.663788 2.881575 -0.000043\n0.000000 -0.000569 37.051901\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333356 0.666712 0.708637 Te\n0.333358 0.666718 0.606027 Te\n0.333342 0.666685 0.093930 Mo\n0.666684 0.333366 0.281760 Mo\n0.666684 0.333365 0.657649 Mo\n0.333318 0.666635 0.469619 W\n0.333361 0.666723 0.326797 Se\n0.333368 0.666736 0.236832 Se\n0.666628 0.333255 0.053142 S\n0.666645 0.333288 0.428156 S\n0.666627 0.333253 0.135209 S\n0.666636 0.333269 0.510993 S\n",
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.73486013798869,
"density_atomic": 0.03377634949032782,
"volume": 355.2781807707288,
"volume_molar": 17.829460112983785,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "jvasp-107819",
"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.919563162395986,
"density_atomic": 0.03377632027133088,
"volume": 296.0654067603668,
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"formula_full": "K2 Ag1 Sb1 Cl6",
"formula_reduced": "K2AgSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-29967",
"created_at": "2022-09-04T14:37:58.209823Z",
"updated_at": "2022-09-04T14:37:58.209849Z",
"structure_string": "Bi2 Pb1 Se4\n1.0\n4.186203 -0.001530 12.864167\n2.039172 3.655965 12.864167\n-0.002607 -0.001530 13.528159\nBi Pb Se\n2 1 4\ndirect\n0.428204 0.428204 0.428206 Bi\n0.571794 0.571794 0.571797 Bi\n0.000000 0.000000 0.000000 Pb\n0.133394 0.133394 0.133394 Se\n0.286852 0.286852 0.286854 Se\n0.713146 0.713146 0.713149 Se\n0.866605 0.866605 0.866609 Se\n",
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{
"id": "jvasp-78756",
"created_at": "2022-09-04T14:36:34.250711Z",
"updated_at": "2022-09-04T14:36:34.250732Z",
"structure_string": "Yb1 Mg1\n1.0\n3.893471 0.000000 0.000000\n0.000000 2.757636 2.757621\n0.000000 -2.757636 2.757621\nYb Mg\n1 1\ndirect\n0.500000 0.416667 0.583333 Yb\n0.000000 0.916666 0.083331 Mg\n",
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{
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"created_at": "2022-09-04T14:37:54.488662Z",
"updated_at": "2022-09-04T14:37:54.488689Z",
"structure_string": "Pr6 Cl2\n1.0\n3.431565 -5.943646 -0.000000\n3.431565 5.943646 -0.000000\n0.000000 0.000000 5.807024\nPr Cl\n6 2\ndirect\n0.168101 0.831901 0.749999 Pr\n0.663800 0.831901 0.749999 Pr\n0.168100 0.336201 0.749999 Pr\n0.831901 0.168101 0.250000 Pr\n0.336201 0.168100 0.250000 Pr\n0.831901 0.663800 0.250000 Pr\n0.333334 0.666668 0.250000 Cl\n0.666668 0.333334 0.749999 Cl\n",
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