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{
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{
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{
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{
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{
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"structure_string": "Y4 Si4 Pd8\n1.0\n5.536181 0.000000 0.000000\n0.000000 7.009694 0.000000\n0.000000 0.000000 7.368146\nY Si Pd\n4 4 8\ndirect\n0.139533 0.250000 0.971628 Y\n0.360467 0.250000 0.471628 Y\n0.639533 0.750000 0.528372 Y\n0.860467 0.750000 0.028372 Y\n0.359527 0.750000 0.877943 Si\n0.640473 0.250000 0.122057 Si\n0.859527 0.250000 0.622057 Si\n0.140473 0.750000 0.377943 Si\n0.094840 0.552136 0.677465 Pd\n0.094840 0.947864 0.677465 Pd\n0.405160 0.552136 0.177465 Pd\n0.905160 0.447864 0.322535 Pd\n0.594840 0.447864 0.822535 Pd\n0.905160 0.052136 0.322535 Pd\n0.405160 0.947864 0.177465 Pd\n0.594840 0.052136 0.822535 Pd\n",
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{
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"created_at": "2022-09-04T14:48:09.510277Z",
"structure_string": "Al4 H12 O12\n1.0\n5.172536 0.000000 0.000000\n0.956648 6.249962 0.000000\n0.583945 0.666658 6.695029\nAl H O\n4 12 12\ndirect\n0.539239 0.165236 0.833232 Al\n0.491643 0.830835 0.172708 Al\n0.022643 0.327966 0.668786 Al\n0.008031 0.669239 0.337427 Al\n0.192139 0.951043 0.812667 H\n0.833581 0.048791 0.195264 H\n0.650176 0.466266 0.326768 H\n0.383052 0.531595 0.682980 H\n0.276147 0.288838 0.319643 H\n0.773339 0.710243 0.692439 H\n0.864990 0.833499 0.939843 H\n0.171013 0.171047 0.078295 H\n0.756298 0.091961 0.494170 H\n0.275685 0.902776 0.512530 H\n0.245920 0.598774 0.988072 H\n0.781871 0.399076 0.015801 H\n0.257621 0.060536 0.715908 O\n0.772722 0.935994 0.290807 O\n0.720908 0.563773 0.220272 O\n0.309339 0.432904 0.787041 O\n0.172973 0.387897 0.408550 O\n0.856016 0.608858 0.597628 O\n0.679477 0.868724 0.912674 O\n0.358200 0.127462 0.094301 O\n0.745918 0.193785 0.596656 O\n0.283697 0.803298 0.408403 O\n0.203542 0.715414 0.078630 O\n0.826286 0.282152 0.926149 O\n",
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{
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{
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{
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"structure_string": "Ba3 Sr2 Ca4 Mg3 Si6 O24\n1.0\n2.758728 -4.778256 0.000000\n2.758728 4.778256 0.000000\n0.000000 0.000000 20.860680\nBa Sr Ca Mg Si O\n3 2 4 3 6 24\ndirect\n0.333333 0.666667 0.165085 Ba\n0.333333 0.666667 0.500356 Ba\n0.333333 0.666667 0.834558 Ba\n0.666667 0.333333 0.279033 Sr\n0.666667 0.333333 0.615070 Sr\n0.666667 0.333333 0.945673 Ca\n0.000000 0.000000 0.054280 Ca\n0.000000 0.000000 0.389247 Ca\n0.000000 0.000000 0.723561 Ca\n0.333333 0.666667 0.998574 Mg\n0.333333 0.666667 0.333146 Mg\n0.333333 0.666667 0.668285 Mg\n0.666667 0.333333 0.087740 Si\n0.666667 0.333333 0.424060 Si\n0.666667 0.333333 0.760179 Si\n0.000000 0.000000 0.241667 Si\n0.000000 0.000000 0.576444 Si\n0.000000 0.000000 0.909185 Si\n0.666667 0.333333 0.165094 O\n0.666667 0.333333 0.501398 O\n0.666667 0.333333 0.837507 O\n0.000000 0.000000 0.163723 O\n0.000000 0.000000 0.498472 O\n0.000000 0.000000 0.831159 O\n0.977885 0.553399 0.056328 O\n0.979130 0.548484 0.392460 O\n0.979074 0.546769 0.728008 O\n0.446601 0.424487 0.056328 O\n0.451516 0.430646 0.392460 O\n0.453231 0.432305 0.728008 O\n0.575513 0.022115 0.056328 O\n0.569354 0.020870 0.392460 O\n0.567695 0.020926 0.728008 O\n0.683180 0.817909 0.273288 O\n0.683347 0.819018 0.608321 O\n0.688572 0.781244 0.940431 O\n0.182091 0.865272 0.273288 O\n0.180982 0.864329 0.608321 O\n0.218756 0.907328 0.940431 O\n0.134728 0.316820 0.273288 O\n0.135671 0.316653 0.608321 O\n0.092672 0.311428 0.940431 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
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"O"
],
"chemical_system": "Ba-Ca-Mg-O-Si-Sr",
"density": 4.1453956752129875,
"density_atomic": 0.07636819693988879,
"volume": 549.967154954034,
"volume_molar": 7.885665763118865,
"formula_full": "Ba3 Sr2 Ca4 Mg3 Si6 O24",
"formula_reduced": "Ba3Sr2Ca4Mg3(SiO4)6",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -315.15770871,
"energy_per_atom": -7.503754969285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.66970871,
"band_gap": 4.8935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.458000Z",
"spacegroup": 143
},
{
"id": "mp-1183644",
"created_at": "2022-09-04T14:48:00.010107Z",
"structure_string": "Cd3 Ge1\n1.0\n-2.210347 2.210347 4.585876\n2.210347 -2.210347 4.585876\n2.210347 2.210347 -4.585876\nCd Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Ge",
"density": 7.594430154875318,
"density_atomic": 0.044633071610428315,
"volume": 89.61964426094794,
"volume_molar": 13.492552815013866,
"formula_full": "Cd3 Ge1",
"formula_reduced": "Cd3Ge",
"formula_anonymous": "AB3",
"energy": -6.88324199,
"energy_per_atom": -1.7208104975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.88324199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.040000Z",
"spacegroup": 139
}
]
}