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{
"id": "jvasp-21118",
"created_at": "2022-09-04T14:38:35.262275Z",
"updated_at": "2022-09-04T14:38:35.262302Z",
"structure_string": "Ba3 B3 P3 O15\n1.0\n3.581776 -6.203818 -0.000000\n3.581776 6.203818 0.000000\n0.000000 0.000000 7.039395\nBa B P O\n3 3 3 15\ndirect\n0.000000 0.394932 0.333333 Ba\n0.605069 0.605069 0.000000 Ba\n0.394932 0.000000 0.666667 Ba\n0.093533 0.093533 0.000000 B\n0.906468 0.000000 0.666667 B\n0.000000 0.906468 0.333333 B\n0.000000 0.390382 0.833332 P\n0.609619 0.609619 0.500000 P\n0.390382 0.000000 0.166667 P\n0.571211 0.142794 0.300183 O\n0.860281 0.182805 0.703718 O\n0.322526 0.139720 0.037051 O\n0.817196 0.677475 0.370385 O\n0.139720 0.322526 0.962948 O\n0.677475 0.817196 0.629615 O\n0.959942 0.000000 0.166667 O\n0.428790 0.571584 0.366484 O\n0.428417 0.857207 0.033151 O\n0.142794 0.571211 0.699816 O\n0.571584 0.428790 0.633516 O\n0.000000 0.959942 0.833332 O\n0.040059 0.040059 0.500000 O\n0.182805 0.860281 0.296282 O\n0.857207 0.428417 0.966849 O\n",
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{
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"structure_string": "Cu4 S2 O8\n1.0\n4.215285 -0.000000 1.433680\n2.107642 5.482424 0.716840\n-0.261601 0.000000 7.682853\nCu S O\n4 2 8\ndirect\n0.180163 0.250000 0.639675 Cu\n0.569838 0.250000 0.860324 Cu\n0.819838 0.749999 0.360325 Cu\n0.430163 0.749999 0.139675 Cu\n0.875001 0.250000 0.250000 S\n0.125000 0.749999 0.750000 S\n0.927503 0.405445 0.369484 O\n0.202432 0.094555 0.130516 O\n0.667053 0.405445 0.130515 O\n0.703014 0.094555 0.369484 O\n0.072498 0.594554 0.630515 O\n0.797569 0.905445 0.869484 O\n0.296987 0.905445 0.630515 O\n0.332948 0.594554 0.869484 O\n",
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"density": 4.126313597487102,
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"volume": 179.6067712435444,
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"formula_full": "Cu4 S2 O8",
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"spacegroup": 70
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{
"id": "jvasp-40050",
"created_at": "2022-09-04T14:37:50.244196Z",
"updated_at": "2022-09-04T14:37:50.244217Z",
"structure_string": "Ho1 Mg3\n1.0\n0.000000 3.630624 3.630624\n3.630624 0.000000 3.630624\n3.630624 3.630624 0.000000\nHo Mg\n1 3\ndirect\n0.749999 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.499999 Mg\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.04179132811116517,
"volume": 95.71363679469523,
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},
{
"id": "jvasp-30547",
"created_at": "2022-09-04T14:37:29.627247Z",
"updated_at": "2022-09-04T14:37:29.627274Z",
"structure_string": "Co1 S2\n1.0\n5.239300 -0.704766 -0.417419\n4.580861 2.638688 -0.417419\n4.580861 0.902127 2.514574\nCo S\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.592272 0.592273 0.592271 S\n0.407728 0.407728 0.407727 S\n",
"nsites": 3,
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"elements": [
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"density": 4.126398151376327,
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"volume": 49.52290968091725,
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"formula_full": "Co1 S2",
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"spacegroup": 166
},
{
"id": "jvasp-36647",
"created_at": "2022-09-04T14:37:27.543902Z",
"updated_at": "2022-09-04T14:37:27.543922Z",
"structure_string": "Mg1 Ni1 H2\n1.0\n3.271010 -0.000000 0.000000\n-0.000000 3.271010 -0.000000\n0.000000 -0.000000 3.197257\nMg Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ni\n0.000000 0.500000 0.500001 H\n0.500000 0.000000 0.500001 H\n",
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{
"id": "jvasp-16927",
"created_at": "2022-09-04T14:36:57.832881Z",
"updated_at": "2022-09-04T14:36:57.832905Z",
"structure_string": "Co1 S2\n1.0\n5.239451 -0.704637 -0.417343\n4.581049 2.638626 -0.417343\n4.581049 0.902165 2.514483\nCo S\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.592264 0.592263 0.592265 S\n0.407736 0.407735 0.407736 S\n",
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"elements": [
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},
{
"id": "jvasp-112443",
"created_at": "2022-09-04T14:38:40.487400Z",
"updated_at": "2022-09-04T14:38:40.487427Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.759159 -0.000000 0.000000\n0.000000 4.780368 0.000000\n-0.000000 -0.000000 9.755010\nMn O F\n6 2 10\ndirect\n0.781308 0.023476 -0.000000 Mn\n0.753312 0.984095 0.342551 Mn\n0.753312 0.984095 0.657449 Mn\n0.246688 0.484095 0.842551 Mn\n0.246688 0.484095 0.157449 Mn\n0.218693 0.523476 0.500000 Mn\n0.928652 0.805853 0.500000 O\n0.071348 0.305852 -0.000000 O\n0.563920 0.190211 0.176492 F\n0.436080 0.690211 0.676492 F\n0.436080 0.690211 0.323508 F\n0.478563 0.712485 -0.000000 F\n0.958348 0.804637 0.167600 F\n0.041652 0.304637 0.332400 F\n0.958348 0.804637 0.832400 F\n0.521437 0.212485 0.500000 F\n0.041652 0.304637 0.667600 F\n0.563920 0.190211 0.823508 F\n",
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"density": 4.1272695360680185,
"density_atomic": 0.08110604814594821,
"volume": 221.9316612197585,
"volume_molar": 7.425020572033439,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
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"spacegroup": 31
},
{
"id": "jvasp-11043",
"created_at": "2022-09-04T14:37:19.680077Z",
"updated_at": "2022-09-04T14:37:19.680090Z",
"structure_string": "Mg4 Ni4 O8\n1.0\n2.875858 0.004135 -0.000404\n1.413593 7.891427 0.419234\n1.428860 1.178476 8.218829\nMg Ni O\n4 4 8\ndirect\n0.363525 0.217484 0.052734 Mg\n0.636474 0.782517 0.947266 Mg\n0.070877 0.166845 0.693352 Mg\n0.929122 0.833156 0.306648 Mg\n0.642220 0.518489 0.198648 Ni\n0.251179 0.129723 0.367819 Ni\n0.748820 0.870278 0.632181 Ni\n0.357779 0.481513 0.801352 Ni\n0.798081 0.633888 0.769584 O\n0.342237 0.854451 0.460000 O\n0.657762 0.145550 0.540000 O\n0.201918 0.366114 0.230416 O\n0.088211 0.693189 0.133303 O\n0.868860 0.073766 0.185265 O\n0.911788 0.306812 0.866697 O\n0.131139 0.926236 0.814735 O\n",
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"volume": 185.06070974293428,
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"formula_full": "Mg4 Ni4 O8",
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},
{
"id": "jvasp-35265",
"created_at": "2022-09-04T14:38:01.270968Z",
"updated_at": "2022-09-04T14:38:01.270991Z",
"structure_string": "Fe4 Si2 S8\n1.0\n-0.000156 0.000089 -5.459850\n-3.353921 -5.862071 0.000000\n-6.753473 -0.026563 0.000027\nFe Si S\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.080103 0.333335 0.333330 Si\n0.919896 0.666664 0.666671 Si\n0.251198 0.167738 0.664523 S\n0.686556 0.333331 0.333339 S\n0.251203 0.167730 0.167746 S\n0.251203 0.664524 0.167746 S\n0.748796 0.832269 0.832255 S\n0.748796 0.335475 0.832255 S\n0.313444 0.666668 0.666662 S\n0.748801 0.832261 0.335478 S\n",
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"formula_full": "Fe4 Si2 S8",
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},
{
"id": "jvasp-36319",
"created_at": "2022-09-04T14:37:16.346098Z",
"updated_at": "2022-09-04T14:37:16.346123Z",
"structure_string": "Mn1 P1\n1.0\n2.585378 2.585378 0.000000\n2.585378 -0.000000 -2.585378\n0.000000 2.585378 -2.585378\nMn P\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 P\n",
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"volume": 34.562260752538855,
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},
{
"id": "jvasp-50812",
"created_at": "2022-09-04T14:35:52.875605Z",
"updated_at": "2022-09-04T14:35:52.875633Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n4.780621 -0.003344 0.003965\n0.005847 7.155185 -1.683560\n-0.007763 -2.347900 8.608923\nBa Ca I\n1 1 4\ndirect\n0.505635 0.494946 -0.000452 Ba\n0.005673 -0.005361 0.499684 Ca\n0.005584 0.513228 0.279772 I\n0.505687 0.023577 0.273648 I\n0.005697 0.476121 0.719185 I\n0.505650 0.966068 0.725912 I\n",
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{
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"created_at": "2022-09-04T14:38:34.363031Z",
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"structure_string": "Sr8 Ge4\n1.0\n5.154141 -0.000000 0.000000\n-0.000000 8.083525 0.000000\n0.000000 0.000000 9.573572\nSr Ge\n8 4\ndirect\n0.750000 0.348176 0.078805 Sr\n0.250000 0.651824 0.921195 Sr\n0.750000 0.848175 0.421195 Sr\n0.250000 0.151824 0.578805 Sr\n0.250000 0.018379 0.175294 Sr\n0.750000 0.981620 0.824706 Sr\n0.250000 0.518379 0.324706 Sr\n0.750000 0.481620 0.675294 Sr\n0.250000 0.752237 0.601309 Ge\n0.750000 0.247762 0.398691 Ge\n0.250000 0.252237 0.898691 Ge\n0.750000 0.747762 0.101309 Ge\n",
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}