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{
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"results": [
{
"id": "jvasp-1248",
"created_at": "2022-09-04T14:36:05.883675Z",
"updated_at": "2022-09-04T14:36:05.883719Z",
"structure_string": "Be1 Te1\n1.0\n3.465364 -0.000000 2.000729\n1.155122 3.267177 2.000729\n0.000000 0.000000 4.001458\nBe Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n",
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{
"id": "jvasp-12480",
"created_at": "2022-09-04T14:38:11.053355Z",
"updated_at": "2022-09-04T14:38:11.053378Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n7.565556 0.000000 -3.796652\n-1.905289 7.321716 -3.796652\n-0.041312 -0.053439 9.353913\nRb Pb Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750001 0.750000 0.500001 Rb\n0.336743 0.163257 0.000000 Pb\n0.163257 0.663257 0.000000 Pb\n0.663257 0.836744 0.000001 Pb\n0.836744 0.336743 0.000001 Pb\n0.208721 0.708721 0.724519 Br\n0.484203 0.984204 0.275482 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.791279 0.291279 0.275481 Br\n0.984204 0.791279 0.275482 Br\n0.291279 0.484203 0.275481 Br\n0.015797 0.208721 0.724519 Br\n0.515797 0.015797 0.724519 Br\n0.708722 0.515797 0.724520 Br\n",
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{
"id": "jvasp-12481",
"created_at": "2022-09-04T14:38:06.335874Z",
"updated_at": "2022-09-04T14:38:06.335899Z",
"structure_string": "B3 N3 Cl6\n1.0\n6.042468 -0.081648 -0.271764\n-0.280570 6.036502 -0.271764\n-0.079002 -0.081648 6.048060\nB N Cl\n3 3 6\ndirect\n0.188906 0.932769 0.874417 B\n0.874417 0.188905 0.932771 B\n0.932771 0.874416 0.188907 B\n0.817130 0.062963 0.118762 N\n0.118761 0.817130 0.062964 N\n0.062964 0.118761 0.817130 N\n0.409197 0.850601 0.720858 Cl\n0.720858 0.409196 0.850602 Cl\n0.850602 0.720857 0.409198 Cl\n0.596898 0.139692 0.266807 Cl\n0.266806 0.596898 0.139692 Cl\n0.139692 0.266806 0.596898 Cl\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "B-Cl-N",
"density": 2.1656204081448727,
"density_atomic": 0.05449714515876003,
"volume": 220.19502058395594,
"volume_molar": 11.050378405064,
"formula_full": "B3 N3 Cl6",
"formula_reduced": "BNCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3070209920833333,
"spacegroup": 146
},
{
"id": "jvasp-12483",
"created_at": "2022-09-04T14:38:10.046929Z",
"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
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"elements": [
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"I",
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],
"chemical_system": "Cl-I-Pb",
"density": 6.6819952940102985,
"density_atomic": 0.03266602856012652,
"volume": 367.3541146243804,
"volume_molar": 18.435484891943275,
"formula_full": "Pb4 I4 Cl4",
"formula_reduced": "PbICl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
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{
"id": "jvasp-12484",
"created_at": "2022-09-04T14:38:05.834512Z",
"updated_at": "2022-09-04T14:38:05.834539Z",
"structure_string": "Na2 Bi2 O6\n1.0\n5.025420 -0.040939 3.692605\n1.846468 4.674086 3.692605\n-0.060721 -0.040938 6.235903\nNa Bi O\n2 2 6\ndirect\n0.138265 0.138265 0.138265 Na\n0.861736 0.861736 0.861736 Na\n0.344542 0.344542 0.344542 Bi\n0.655459 0.655459 0.655459 Bi\n0.056942 0.709636 0.462621 O\n0.709636 0.462621 0.056943 O\n0.462621 0.056942 0.709636 O\n0.943058 0.290364 0.537380 O\n0.537379 0.943058 0.290365 O\n0.290365 0.537379 0.943058 O\n",
"nsites": 10,
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"elements": [
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"density": 6.261857102694772,
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"volume": 148.48579486161304,
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"formula_full": "Na2 Bi2 O6",
"formula_reduced": "NaBiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
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{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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"elements": [
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],
"chemical_system": "I-Pb-S",
"density": 6.525269418155146,
"density_atomic": 0.027442040813249798,
"volume": 473.72570023010934,
"volume_molar": 21.944944987809865,
"formula_full": "Pb5 S2 I6",
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"formula_anonymous": "A2B5C6",
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"spacegroup": 12
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{
"id": "jvasp-12487",
"created_at": "2022-09-04T14:38:05.173024Z",
"updated_at": "2022-09-04T14:38:05.173049Z",
"structure_string": "K1 As4 Br1 O6\n1.0\n2.666952 -4.619296 -0.000000\n2.666952 4.619296 -0.000000\n0.000000 0.000000 8.870165\nK As Br O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.333332 0.666667 0.791651 As\n0.666667 0.333332 0.791651 As\n0.666667 0.333332 0.208348 As\n0.333332 0.666667 0.208348 As\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.320667 O\n-0.000000 0.500000 0.679332 O\n0.500000 0.500000 0.679332 O\n0.500000 -0.000000 0.679332 O\n-0.000000 0.500000 0.320667 O\n0.500000 -0.000000 0.320667 O\n",
"nsites": 12,
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"elements": [
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"Br",
"O"
],
"chemical_system": "As-Br-K-O",
"density": 3.910551479295864,
"density_atomic": 0.054907106809233684,
"volume": 218.550943536183,
"volume_molar": 10.967871210047553,
"formula_full": "K1 As4 Br1 O6",
"formula_reduced": "KAs4BrO6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.19431000875,
"spacegroup": 191
},
{
"id": "jvasp-12488",
"created_at": "2022-09-04T14:38:09.569071Z",
"updated_at": "2022-09-04T14:38:09.569101Z",
"structure_string": "Bi2 Pb2 Cl2 O4\n1.0\n5.636503 -0.000000 0.000000\n-0.000000 5.174483 -2.343406\n0.000000 -0.019308 6.841966\nBi Pb Cl O\n2 2 2 4\ndirect\n0.750000 0.090626 0.181252 Bi\n0.250000 0.909373 0.818748 Bi\n0.750000 0.392609 0.785219 Pb\n0.250000 0.607390 0.214781 Pb\n0.750000 0.745612 0.491224 Cl\n0.250000 0.254387 0.508776 Cl\n0.500000 0.238637 -0.000000 O\n0.000000 0.761363 -0.000001 O\n0.500000 0.761363 -0.000001 O\n0.000000 0.238637 -0.000000 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.05017620054338723,
"volume": 199.2976728350132,
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"formula_full": "Bi2 Pb2 Cl2 O4",
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"spacegroup": 63
},
{
"id": "jvasp-12489",
"created_at": "2022-09-04T14:38:04.719371Z",
"updated_at": "2022-09-04T14:38:04.719388Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.287878 -0.015965 3.002172\n1.740369 4.993298 3.002172\n-0.022543 -0.015965 6.080640\nBa Bi Sb O\n2 1 1 6\ndirect\n0.748937 0.748935 0.748935 Ba\n0.251064 0.251063 0.251064 Ba\n0.000000 0.000000 0.000000 Bi\n0.500001 0.499999 0.500000 Sb\n0.271649 0.780730 0.683105 O\n0.780731 0.683105 0.271647 O\n0.683107 0.271647 0.780730 O\n0.728353 0.219269 0.316894 O\n0.316895 0.728352 0.219269 O\n0.219271 0.316894 0.728352 O\n",
"nsites": 10,
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"density_atomic": 0.06202284406025907,
"volume": 161.23091663265836,
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"formula_full": "Ba2 Bi1 Sb1 O6",
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"spacegroup": 148
},
{
"id": "jvasp-12490",
"created_at": "2022-09-04T14:38:04.252477Z",
"updated_at": "2022-09-04T14:38:04.252498Z",
"structure_string": "Ba2 Ta1 Bi1 O6\n1.0\n5.288710 -0.016913 2.990983\n1.736778 4.995431 2.990983\n-0.023865 -0.016912 6.075842\nBa Ta Bi O\n2 1 1 6\ndirect\n0.251196 0.251196 0.251196 Ba\n0.748804 0.748805 0.748803 Ba\n0.500000 0.500000 0.499999 Ta\n0.000000 0.000000 0.000000 Bi\n0.274719 0.783592 0.675576 O\n0.783591 0.675577 0.274718 O\n0.675576 0.274720 0.783591 O\n0.725281 0.216409 0.324423 O\n0.324424 0.725281 0.216408 O\n0.216408 0.324424 0.725281 O\n",
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"formula_full": "Ba2 Ta1 Bi1 O6",
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},
{
"id": "jvasp-12492",
"created_at": "2022-09-04T14:38:03.626493Z",
"updated_at": "2022-09-04T14:38:03.626517Z",
"structure_string": "Nb2 Bi2 Pb1 O9\n1.0\n3.922732 0.000580 -0.591131\n-0.089575 3.921709 -0.591131\n-0.087844 -0.089887 12.727893\nNb Bi Pb O\n2 2 1 9\ndirect\n0.411775 0.411774 0.823539 Nb\n0.588224 0.588225 0.176461 Nb\n0.200654 0.200654 0.401248 Bi\n0.799345 0.799345 0.598752 Bi\n0.000000 0.000000 0.000000 Pb\n0.080280 0.580268 0.160580 O\n0.419731 0.919718 0.839419 O\n0.919719 0.419731 0.839419 O\n0.580268 0.080281 0.160580 O\n0.249998 0.750002 0.500000 O\n0.499999 0.500000 0.000000 O\n0.664765 0.664766 0.329603 O\n0.335234 0.335233 0.670397 O\n0.750002 0.249998 0.500000 O\n",
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"formula_full": "Nb2 Bi2 Pb1 O9",
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"formula_anonymous": "AB2C2D9",
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"spacegroup": 139
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{
"id": "jvasp-12493",
"created_at": "2022-09-04T14:38:03.233246Z",
"updated_at": "2022-09-04T14:38:03.233261Z",
"structure_string": "Pb4 Cl2 O2 F2\n1.0\n5.261376 -0.000000 -2.399962\n0.000000 5.796715 -0.000000\n-0.015164 0.000000 6.933930\nPb Cl O F\n4 2 2 2\ndirect\n0.895888 0.221195 0.291774 Pb\n0.104114 0.778804 0.708227 Pb\n0.604114 0.221195 0.708227 Pb\n0.395888 0.778804 0.291773 Pb\n0.750001 0.779527 0.000000 Cl\n0.250000 0.220473 0.000000 Cl\n0.750001 0.000000 0.500001 O\n0.250001 0.000000 0.500000 O\n0.250001 0.500000 0.500000 F\n0.750001 0.500000 0.500001 F\n",
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],
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"volume": 211.26487134943667,
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"formula_full": "Pb4 Cl2 O2 F2",
"formula_reduced": "Pb2ClOF",
"formula_anonymous": "ABCD2",
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"spacegroup": 67
}
]
}