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{
"id": "jvasp-10154",
"created_at": "2022-09-04T14:37:07.777721Z",
"updated_at": "2022-09-04T14:37:07.777740Z",
"structure_string": "K4 Se6\n1.0\n6.464735 -0.025388 -0.000000\n-1.921681 6.172568 0.000000\n0.000000 0.000000 7.566236\nK Se\n4 6\ndirect\n0.098762 0.901238 0.871558 K\n0.901239 0.098762 0.371557 K\n0.584993 0.415008 0.151260 K\n0.415008 0.584992 0.651261 K\n0.788933 0.211068 0.812090 Se\n0.211068 0.788932 0.312090 Se\n0.090068 0.405561 0.001446 Se\n0.909933 0.594439 0.501446 Se\n0.594440 0.909932 0.001446 Se\n0.405561 0.090068 0.501446 Se\n",
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{
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"structure_string": "Pm1 Tm3\n1.0\n4.940894 -0.000000 0.000000\n0.000000 4.940894 0.000000\n-0.000000 -0.000000 4.940894\nPm Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.000000 0.500000 Tm\n-0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 -0.000000 Tm\n",
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{
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"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.662098 -0.089719\n6.538849 0.000000 0.000000\n0.000000 -2.126545 -9.525955\nSn Cl\n4 16\ndirect\n0.247231 0.081001 0.872667 Sn\n0.752770 0.581001 0.627334 Sn\n0.752770 0.919000 0.127334 Sn\n0.247230 0.418999 0.372667 Sn\n0.563760 0.087245 0.191176 Cl\n0.436241 0.587245 0.308825 Cl\n0.313369 0.415013 0.934532 Cl\n0.686632 0.915013 0.565469 Cl\n0.686631 0.584987 0.065469 Cl\n0.313369 0.084987 0.434531 Cl\n0.056351 0.077773 0.682969 Cl\n0.943650 0.922227 0.317032 Cl\n0.563760 0.412755 0.691176 Cl\n0.056351 0.422227 0.182969 Cl\n0.187109 0.587898 0.561034 Cl\n0.812892 0.087898 0.938967 Cl\n0.812892 0.412102 0.438967 Cl\n0.187109 0.912102 0.061034 Cl\n0.943650 0.577774 0.817032 Cl\n0.436241 0.912755 0.808825 Cl\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.03316266355244148,
"volume": 603.0878662195869,
"volume_molar": 18.159400105112006,
"formula_full": "Sn4 Cl16",
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"spacegroup": 14
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{
"id": "jvasp-94277",
"created_at": "2022-09-04T14:36:33.476407Z",
"updated_at": "2022-09-04T14:36:33.476428Z",
"structure_string": "Mg2 Cd4\n1.0\n5.906865 0.000000 0.000000\n-0.000000 5.906865 0.000000\n0.000000 0.000000 5.185022\nMg Cd\n2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.328520 0.328520 0.000000 Cd\n0.671479 0.671479 0.000000 Cd\n0.828520 0.171479 0.500000 Cd\n0.171479 0.828520 0.500000 Cd\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cd-Mg",
"density": 4.573357982613013,
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"volume": 180.91088325803744,
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"formula_full": "Mg2 Cd4",
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"spacegroup": 136
},
{
"id": "jvasp-115690",
"created_at": "2022-09-04T14:38:45.635156Z",
"updated_at": "2022-09-04T14:38:45.635172Z",
"structure_string": "In1 Se1 Br2\n1.0\n4.391705 0.000000 0.000000\n0.000000 4.391705 0.000000\n0.000000 -0.000000 6.253056\nIn Se Br\n1 1 2\ndirect\n0.499999 0.499999 0.502595 In\n0.000000 0.000000 0.002461 Se\n0.000000 0.000000 0.502387 Br\n0.499999 0.499999 0.002559 Br\n",
"nsites": 4,
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"formula_full": "In1 Se1 Br2",
"formula_reduced": "InSeBr2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-117659",
"created_at": "2022-09-04T14:38:46.800157Z",
"updated_at": "2022-09-04T14:38:46.800184Z",
"structure_string": "Ca1 Ag1 O1\n1.0\n3.638389 -0.000000 -0.000000\n0.000000 3.638389 0.000000\n-0.000000 0.000000 6.832845\nCa Ag O\n1 1 1\ndirect\n0.000000 0.000000 0.408661 Ca\n0.000000 0.000000 -0.015853 Ag\n0.000000 0.000000 0.686569 O\n",
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"volume": 90.45234469263853,
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"spacegroup": 99
},
{
"id": "jvasp-59052",
"created_at": "2022-09-04T14:38:34.991405Z",
"updated_at": "2022-09-04T14:38:34.991432Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.660329 -0.090370\n6.538734 0.000000 0.000000\n0.000000 -2.125495 -9.525124\nSn Cl\n4 16\ndirect\n0.247217 0.080910 0.872578 Sn\n0.752783 0.580910 0.627421 Sn\n0.752783 0.919089 0.127421 Sn\n0.247217 0.419089 0.372579 Sn\n0.563747 0.087436 0.191240 Cl\n0.436254 0.587436 0.308759 Cl\n0.313365 0.414946 0.934382 Cl\n0.686636 0.914945 0.565618 Cl\n0.686636 0.585054 0.065618 Cl\n0.313365 0.085054 0.434382 Cl\n0.056357 0.077703 0.682837 Cl\n0.943643 0.922296 0.317163 Cl\n0.563747 0.412563 0.691240 Cl\n0.056357 0.422296 0.182837 Cl\n0.187059 0.587948 0.560976 Cl\n0.812942 0.087949 0.939024 Cl\n0.812942 0.412051 0.439024 Cl\n0.187058 0.912051 0.060976 Cl\n0.943644 0.577703 0.817162 Cl\n0.436254 0.912563 0.808759 Cl\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cl-Sn",
"density": 2.8700643319229435,
"density_atomic": 0.03317173099213941,
"volume": 602.9230131143693,
"volume_molar": 18.15443626209029,
"formula_full": "Sn4 Cl16",
"formula_reduced": "SnCl4",
"formula_anonymous": "AB4",
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"spacegroup": 14
},
{
"id": "jvasp-91343",
"created_at": "2022-09-04T14:36:04.220197Z",
"updated_at": "2022-09-04T14:36:04.220217Z",
"structure_string": "Nb4 Te4 Br12\n1.0\n6.612030 0.000000 -0.893542\n0.000000 7.180704 0.000000\n0.005221 0.000000 12.697362\nNb Te Br\n4 4 12\ndirect\n0.930770 0.352124 0.852860 Nb\n0.069230 0.352124 0.647140 Nb\n0.069230 0.647876 0.147140 Nb\n0.930770 0.647876 0.352860 Nb\n0.189608 0.064034 0.805370 Te\n0.810392 0.935966 0.194630 Te\n0.189608 0.935966 0.305370 Te\n0.810392 0.064034 0.694630 Te\n0.744534 0.452129 0.196264 Br\n0.255466 0.452129 0.303736 Br\n0.153096 0.319506 0.045624 Br\n0.638260 0.787758 0.438538 Br\n0.361740 0.787758 0.061462 Br\n0.361740 0.212241 0.561462 Br\n0.638260 0.212241 0.938538 Br\n0.153096 0.680494 0.545624 Br\n0.846904 0.680494 0.954376 Br\n0.846904 0.319506 0.454376 Br\n0.744534 0.547872 0.696263 Br\n0.255466 0.547872 0.803736 Br\n",
"nsites": 20,
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"elements": [
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"Te",
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],
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"density": 5.070299043781823,
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"volume": 602.8919340326376,
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"formula_full": "Nb4 Te4 Br12",
"formula_reduced": "NbTeBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 13
},
{
"id": "jvasp-39028",
"created_at": "2022-09-04T14:38:06.672988Z",
"updated_at": "2022-09-04T14:38:06.673009Z",
"structure_string": "Sm3 Sc1\n1.0\n-2.478816 2.478816 4.905712\n2.478816 -2.478816 4.905712\n2.478816 2.478816 -4.905712\nSm Sc\n3 1\ndirect\n0.750001 0.250000 0.500000 Sm\n0.250000 0.750001 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-116167",
"created_at": "2022-09-04T14:38:41.513619Z",
"updated_at": "2022-09-04T14:38:41.513636Z",
"structure_string": "Hg1 Cl3\n1.0\n5.027757 -0.503968 -0.110066\n0.867301 -6.415749 0.499467\n1.194387 -0.667467 -3.770523\nHg Cl\n1 3\ndirect\n0.062488 0.976559 0.879675 Hg\n0.465134 0.680955 0.138610 Cl\n0.951959 0.694448 0.635694 Cl\n0.078517 0.237784 0.235669 Cl\n",
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"formula_full": "Hg1 Cl3",
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},
{
"id": "jvasp-28355",
"created_at": "2022-09-04T14:37:52.323312Z",
"updated_at": "2022-09-04T14:37:52.323334Z",
"structure_string": "Ce1 Se2\n1.0\n0.000430 4.059853 0.010228\n3.515722 2.030298 0.010228\n1.162715 2.013882 -6.328742\nCe Se\n1 2\ndirect\n0.332789 0.332788 0.001543 Ce\n0.753466 0.753468 0.735055 Se\n0.578045 0.578045 0.270401 Se\n",
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{
"id": "jvasp-3834",
"created_at": "2022-09-04T14:36:20.570792Z",
"updated_at": "2022-09-04T14:36:20.570814Z",
"structure_string": "K2 Pt1 Br6\n1.0\n6.292596 0.000000 3.633032\n2.097532 5.932717 3.633032\n0.000000 0.000000 7.266064\nK Pt Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Pt\n0.756839 0.243162 0.243161 Br\n0.756839 0.756839 0.243161 Br\n0.756839 0.243162 0.756837 Br\n0.243162 0.243162 0.756838 Br\n0.243161 0.756839 0.243161 Br\n0.243161 0.756839 0.756838 Br\n",
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}