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{
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{
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"structure_string": "Mn4 I8 O24\n1.0\n5.508196 0.000000 0.000000\n0.000000 5.800075 0.000000\n0.000000 0.000000 17.414037\nMn I O\n4 8 24\ndirect\n0.709574 0.170278 0.093940 Mn\n0.209574 0.329722 0.906060 Mn\n0.290426 0.670278 0.406060 Mn\n0.790426 0.829722 0.593940 Mn\n0.964912 0.137036 0.423368 I\n0.253763 0.218249 0.208463 I\n0.753763 0.281751 0.791537 I\n0.464912 0.362964 0.576632 I\n0.035088 0.637036 0.076632 I\n0.746237 0.718249 0.291537 I\n0.246237 0.781751 0.708463 I\n0.535088 0.862964 0.923368 I\n0.110378 0.999082 0.337677 O\n0.036369 0.020792 0.161217 O\n0.523401 0.029907 0.205096 O\n0.446250 0.111375 0.984401 O\n0.871579 0.125251 0.877496 O\n0.725170 0.175332 0.547028 O\n0.225170 0.324668 0.452972 O\n0.371579 0.374749 0.122504 O\n0.946250 0.388625 0.015599 O\n0.023401 0.470093 0.794904 O\n0.536369 0.479208 0.838783 O\n0.610378 0.500918 0.662323 O\n0.889622 0.499082 0.162323 O\n0.963631 0.520792 0.338783 O\n0.476599 0.529907 0.294904 O\n0.553750 0.611375 0.515599 O\n0.128421 0.625251 0.622504 O\n0.274830 0.675332 0.952972 O\n0.774830 0.824668 0.047028 O\n0.628421 0.874749 0.377496 O\n0.053750 0.888625 0.484401 O\n0.976599 0.970093 0.705096 O\n0.463631 0.979208 0.661217 O\n0.389622 0.000918 0.837677 O\n",
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"elements": [
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"formula_full": "Mn4 I8 O24",
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{
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"structure_string": "K8 Mn8 P8 O28 F8\n1.0\n6.993335 0.000000 0.000000\n0.000000 10.811347 0.000000\n0.000000 0.000000 11.465701\nK Mn P O F\n8 8 8 28 8\ndirect\n0.500063 0.563813 0.173258 K\n0.000063 0.436187 0.326742 K\n0.500063 0.063813 0.826742 K\n0.499937 0.436187 0.826742 K\n0.000063 0.936187 0.673258 K\n0.999937 0.563813 0.673258 K\n0.999937 0.063813 0.326742 K\n0.499937 0.936187 0.173258 K\n0.500000 0.250000 0.334495 Mn\n0.500000 0.750000 0.665505 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.250000 0.834495 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.750000 0.165505 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.784237 0.748618 0.421742 P\n0.215763 0.251382 0.578258 P\n0.284237 0.251382 0.078258 P\n0.715763 0.248618 0.078258 P\n0.715763 0.748618 0.921742 P\n0.784237 0.248618 0.578258 P\n0.284237 0.751382 0.921742 P\n0.215763 0.751382 0.421742 P\n0.000000 0.750000 0.480349 O\n0.775934 0.112891 0.084019 O\n0.202472 0.689669 0.301723 O\n0.674746 0.326672 0.487105 O\n0.702472 0.310331 0.198277 O\n0.825254 0.826672 0.012895 O\n0.724066 0.112891 0.584019 O\n0.674746 0.826672 0.512895 O\n0.724066 0.612891 0.415981 O\n0.500000 0.750000 0.980349 O\n0.325254 0.673328 0.512895 O\n0.275934 0.887109 0.415981 O\n0.224066 0.387109 0.084019 O\n0.174746 0.673328 0.012895 O\n0.325254 0.173328 0.487105 O\n0.702472 0.810331 0.801723 O\n0.797528 0.310331 0.698277 O\n0.000000 0.250000 0.519651 O\n0.297528 0.189669 0.198277 O\n0.297528 0.689669 0.801723 O\n0.275934 0.387109 0.584019 O\n0.202472 0.189669 0.698277 O\n0.825254 0.326672 0.987105 O\n0.500000 0.250000 0.019651 O\n0.797528 0.810331 0.301723 O\n0.775934 0.612891 0.915981 O\n0.224066 0.887109 0.915981 O\n0.174746 0.173328 0.987105 O\n0.116600 0.928919 0.156427 F\n0.383400 0.928919 0.656427 F\n0.383400 0.428919 0.343573 F\n0.883400 0.071081 0.843573 F\n0.116600 0.428919 0.843573 F\n0.616600 0.071081 0.343573 F\n0.616600 0.571081 0.656427 F\n0.883400 0.571081 0.156427 F\n",
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"formula_full": "K8 Mn8 P8 O28 F8",
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{
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"structure_string": "Sr2 In8 Pd2\n1.0\n2.322268 -8.661863 0.000000\n2.322268 8.661863 0.000000\n0.000000 0.000000 7.622629\nSr In Pd\n2 8 2\ndirect\n0.124065 0.875935 0.750000 Sr\n0.875935 0.124065 0.250000 Sr\n0.314670 0.685330 0.948416 In\n0.685330 0.314670 0.051584 In\n0.314670 0.685330 0.551584 In\n0.500000 0.500000 0.000000 In\n0.685330 0.314670 0.448416 In\n0.500000 0.500000 0.500000 In\n0.069764 0.930236 0.250000 In\n0.930236 0.069764 0.750000 In\n0.774388 0.225612 0.750000 Pd\n0.225612 0.774388 0.250000 Pd\n",
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{
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{
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{
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},
{
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"nsites": 126,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.474164218747273,
"density_atomic": 0.07638650007111737,
"volume": 1649.5061284741605,
"volume_molar": 7.883776262027015,
"formula_full": "Mg27 Si18 O81",
"formula_reduced": "Mg3Si2O9",
"formula_anonymous": "A2B3C9",
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"updated_at": "2021-11-28T01:34:42.181000Z",
"spacegroup": 144
},
{
"id": "mp-729312",
"created_at": "2022-09-04T14:39:49.002649Z",
"structure_string": "K8 In4 Br20 O4\n1.0\n8.351858 0.000000 0.000000\n0.000000 10.763910 0.000000\n0.000000 0.000000 13.275205\nK In Br O\n8 4 20 4\ndirect\n0.138540 0.486988 0.353939 K\n0.361460 0.013012 0.853939 K\n0.861460 0.986988 0.646061 K\n0.638540 0.513012 0.146061 K\n0.861460 0.513012 0.646061 K\n0.638540 0.986988 0.146061 K\n0.138540 0.013012 0.353939 K\n0.361460 0.486988 0.853939 K\n0.225624 0.750000 0.103241 In\n0.274376 0.750000 0.603241 In\n0.774376 0.250000 0.896759 In\n0.725624 0.250000 0.396759 In\n0.896093 0.750000 0.197533 Br\n0.603907 0.750000 0.697533 Br\n0.103907 0.250000 0.802467 Br\n0.396093 0.250000 0.302467 Br\n0.376986 0.750000 0.278151 Br\n0.123014 0.750000 0.778151 Br\n0.623014 0.250000 0.721849 Br\n0.876986 0.250000 0.221849 Br\n0.484100 0.750000 0.986209 Br\n0.015900 0.750000 0.486209 Br\n0.515900 0.250000 0.013791 Br\n0.984100 0.250000 0.513791 Br\n0.201164 0.502702 0.096534 Br\n0.298836 0.997298 0.596534 Br\n0.798836 0.002702 0.903466 Br\n0.701164 0.497298 0.403466 Br\n0.798836 0.497298 0.903466 Br\n0.701164 0.002702 0.403466 Br\n0.201164 0.997298 0.096534 Br\n0.298836 0.502702 0.596534 Br\n0.000518 0.750000 0.024663 O\n0.499482 0.750000 0.524663 O\n0.999482 0.250000 0.975337 O\n0.500518 0.250000 0.475337 O\n",
"nsites": 36,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-In-K-O",
"density": 3.3868779060860685,
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"volume": 1193.4229793622624,
"volume_molar": 19.963781022050334,
"formula_full": "K8 In4 Br20 O4",
"formula_reduced": "K2InBr5O",
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"spacegroup": 62
},
{
"id": "mp-1210855",
"created_at": "2022-09-04T14:39:49.053937Z",
"structure_string": "Mg8 Cu2\n1.0\n-4.954422 -4.954422 0.000000\n-4.954422 0.000000 -4.954422\n0.000000 -4.954422 -4.954422\nMg Cu\n8 2\ndirect\n0.607438 0.607438 0.607438 Mg\n0.177685 0.607438 0.607438 Mg\n0.607438 0.177685 0.607438 Mg\n0.572315 0.142562 0.142562 Mg\n0.142562 0.142562 0.142562 Mg\n0.607438 0.607438 0.177685 Mg\n0.142562 0.572315 0.142562 Mg\n0.142562 0.142562 0.572315 Mg\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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"elements": [
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],
"chemical_system": "Cu-Mg",
"density": 2.1951505827241387,
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"volume": 243.22543125923113,
"volume_molar": 14.647377834547939,
"formula_full": "Mg8 Cu2",
"formula_reduced": "Mg4Cu",
"formula_anonymous": "AB4",
"energy": -17.58856095,
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"updated_at": "2021-11-28T01:34:42.697000Z",
"spacegroup": 227
}
]
}