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{
"id": "jvasp-58267",
"created_at": "2022-09-04T14:37:18.266491Z",
"updated_at": "2022-09-04T14:37:18.266515Z",
"structure_string": "Si4 O8\n1.0\n4.107503 -0.000000 0.000000\n0.000000 4.531595 0.000000\n0.000000 0.000000 5.079692\nSi O\n4 8\ndirect\n0.500000 0.750001 0.652986 Si\n0.000000 0.250000 0.847014 Si\n0.500000 0.250000 0.347014 Si\n0.000000 0.750001 0.152986 Si\n0.268813 0.580416 0.382420 O\n0.768813 0.419585 0.117580 O\n0.231186 0.080416 0.117580 O\n0.731186 0.919585 0.382420 O\n0.268813 0.080416 0.617580 O\n0.768813 0.919585 0.882420 O\n0.231186 0.580416 0.882420 O\n0.731186 0.419585 0.617580 O\n",
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{
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"created_at": "2022-09-04T14:37:32.764335Z",
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"structure_string": "Th2 Br8\n1.0\n6.945472 2.878225 -3.660800\n-1.480133 7.371089 -3.660800\n-1.534783 -2.878224 7.699706\nTh Br\n2 8\ndirect\n0.375000 0.125000 0.250000 Th\n0.625001 0.875001 0.750001 Th\n0.676101 0.538716 0.813440 Br\n0.362661 0.176101 0.637386 Br\n0.323900 0.461285 0.186561 Br\n0.961285 0.274725 0.137385 Br\n0.038716 0.725277 0.862616 Br\n0.774724 0.137340 0.313440 Br\n0.637340 0.823901 0.362616 Br\n0.225277 0.862661 0.686562 Br\n",
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{
"id": "jvasp-79503",
"created_at": "2022-09-04T14:37:18.271874Z",
"updated_at": "2022-09-04T14:37:18.271896Z",
"structure_string": "Mn2 As2\n1.0\n-1.827102 -3.164820 0.000000\n-1.827102 3.164820 -0.000000\n0.000000 -0.000000 -5.523097\nMn As\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666678 0.333320 0.750000 As\n0.333320 0.666678 0.250000 As\n",
"nsites": 4,
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"elements": [
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"density": 6.751943985284975,
"density_atomic": 0.06262323772265528,
"volume": 63.874052914912056,
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"formula_full": "Mn2 As2",
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"spacegroup": 194
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{
"id": "jvasp-50312",
"created_at": "2022-09-04T14:37:12.110033Z",
"updated_at": "2022-09-04T14:37:12.110057Z",
"structure_string": "Li8 O4\n1.0\n3.099690 -0.000000 0.000000\n0.000000 5.067486 0.000000\n0.000000 0.000000 5.836522\nLi O\n8 4\ndirect\n0.750000 0.990246 0.157829 Li\n0.750000 0.859524 0.580417 Li\n0.250000 0.640478 0.080418 Li\n0.250000 0.509755 0.657829 Li\n0.750000 0.490246 0.342171 Li\n0.750000 0.359523 0.919582 Li\n0.250000 0.140477 0.419582 Li\n0.250000 0.009754 0.842171 Li\n0.250000 0.753333 0.401017 O\n0.750000 0.746668 0.901017 O\n0.250000 0.253332 0.098983 O\n0.750000 0.246668 0.598983 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-O",
"density": 2.1649361050164275,
"density_atomic": 0.13089296316759488,
"volume": 91.67796121045286,
"volume_molar": 4.600813224993059,
"formula_full": "Li8 O4",
"formula_reduced": "Li2O",
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"spacegroup": 62
},
{
"id": "jvasp-8011",
"created_at": "2022-09-04T14:37:07.056488Z",
"updated_at": "2022-09-04T14:37:07.056506Z",
"structure_string": "La1 Zn1\n1.0\n3.754577 0.000000 0.000000\n0.000000 3.754577 0.000000\n-0.000000 -0.000000 3.754577\nLa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 2,
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"elements": [
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"density": 6.410105489946332,
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"volume": 52.92770295883449,
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"formula_full": "La1 Zn1",
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"spacegroup": 221
},
{
"id": "jvasp-79096",
"created_at": "2022-09-04T14:37:12.131245Z",
"updated_at": "2022-09-04T14:37:12.131263Z",
"structure_string": "Mg3 Pa1\n1.0\n0.000089 3.613453 3.613487\n3.613571 0.000066 3.613510\n3.613546 3.613451 0.000090\nMg Pa\n3 1\ndirect\n-0.000000 0.999998 0.999997 Mg\n0.250000 0.249999 0.249998 Mg\n0.500002 0.500002 0.500005 Mg\n0.749999 0.750004 0.750002 Pa\n",
"nsites": 4,
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"volume": 94.36273747039392,
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"formula_full": "Mg3 Pa1",
"formula_reduced": "Mg3Pa",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-79234",
"created_at": "2022-09-04T14:37:10.502053Z",
"updated_at": "2022-09-04T14:37:10.502079Z",
"structure_string": "Hf2 Mg2\n1.0\n3.012070 0.000000 -0.000000\n-1.506036 2.608530 0.000000\n-0.000000 -0.000000 11.388958\nHf Mg\n2 2\ndirect\n0.333332 0.666667 0.946404 Hf\n0.666666 0.333333 0.446404 Hf\n0.333332 0.666667 0.678596 Mg\n0.666666 0.333333 0.178596 Mg\n",
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"Mg"
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"density": 7.526471968035121,
"density_atomic": 0.04470078022965579,
"volume": 89.4838966892637,
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},
{
"id": "jvasp-80528",
"created_at": "2022-09-04T14:37:19.274363Z",
"updated_at": "2022-09-04T14:37:19.274381Z",
"structure_string": "Mg2 Zn2\n1.0\n3.080456 0.000000 0.000000\n0.000000 4.946629 0.000000\n0.000000 0.000000 4.856005\nMg Zn\n2 2\ndirect\n0.000000 0.000000 0.106095 Mg\n0.500001 0.500000 0.893906 Mg\n0.500001 0.000000 0.602137 Zn\n0.000000 0.500000 0.397864 Zn\n",
"nsites": 4,
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"density": 4.026575431934542,
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"formula_full": "Mg2 Zn2",
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"spacegroup": 59
},
{
"id": "jvasp-78526",
"created_at": "2022-09-04T14:37:12.140293Z",
"updated_at": "2022-09-04T14:37:12.140302Z",
"structure_string": "Si2 O1\n1.0\n-2.304434 -2.989415 0.889980\n-1.436692 2.488423 -0.000000\n0.834756 0.481948 -4.563646\nSi O\n2 1\ndirect\n0.703510 0.351754 0.932809 Si\n0.426913 0.713455 0.214135 Si\n0.536175 0.268087 0.513057 O\n",
"nsites": 3,
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"elements": [
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"density": 2.767379766675821,
"density_atomic": 0.06927584091424052,
"volume": 43.30514015288283,
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"formula_full": "Si2 O1",
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"formula_anonymous": "AB2",
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"spacegroup": 8
},
{
"id": "jvasp-78573",
"created_at": "2022-09-04T14:37:12.147297Z",
"updated_at": "2022-09-04T14:37:12.147311Z",
"structure_string": "Cu1 I1\n1.0\n-0.000000 2.862749 2.862749\n2.862749 -0.000000 2.862749\n2.862749 2.862749 0.000000\nCu I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 I\n",
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{
"id": "jvasp-79270",
"created_at": "2022-09-04T14:37:12.196256Z",
"updated_at": "2022-09-04T14:37:12.196277Z",
"structure_string": "In2 Sb2\n1.0\n3.222230 0.000000 -0.000000\n0.000000 5.978475 0.000000\n-0.000000 0.000000 5.953819\nIn Sb\n2 2\ndirect\n0.990168 0.750001 0.750000 In\n0.009832 0.250000 0.250000 In\n0.753232 0.250000 0.750000 Sb\n0.246768 0.750001 0.250000 Sb\n",
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{
"id": "jvasp-105107",
"created_at": "2022-09-04T14:37:12.079275Z",
"updated_at": "2022-09-04T14:37:12.079296Z",
"structure_string": "C3 N4\n1.0\n5.026988 0.039108 -2.723116\n-0.119949 2.268880 -5.246456\n-0.168350 -0.039108 5.714685\nC N\n3 4\ndirect\n0.719284 -0.000000 0.719284 C\n0.235963 0.130668 0.105295 C\n0.974628 0.869333 0.105294 C\n0.975719 -0.000000 0.975719 N\n0.975738 0.310230 0.665509 N\n0.355279 0.689770 0.665508 N\n0.603030 0.500000 0.103030 N\n",
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"formula_anonymous": "A3B4",
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"spacegroup": 44
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]
}