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{
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"results": [
{
"id": "mp-1228626",
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"structure_string": "Ba2 Si3 Ge5 O18\n1.0\n3.385952 -5.864641 0.000000\n3.385952 5.864641 0.000000\n0.000000 0.000000 9.860349\nBa Si Ge O\n2 3 5 18\ndirect\n0.666667 0.333333 0.751309 Ba\n0.666667 0.333333 0.248691 Ba\n0.251589 0.375760 0.000000 Si\n0.124170 0.748411 0.000000 Si\n0.624240 0.875830 0.000000 Si\n0.000000 0.000000 0.758293 Ge\n0.000000 0.000000 0.241707 Ge\n0.118760 0.357251 0.500000 Ge\n0.642749 0.761509 0.500000 Ge\n0.238491 0.881240 0.500000 Ge\n0.235987 0.236242 0.862785 O\n0.000255 0.764013 0.862785 O\n0.763758 0.999745 0.862785 O\n0.235987 0.236242 0.137215 O\n0.000255 0.764013 0.137215 O\n0.763758 0.999745 0.137215 O\n0.974636 0.218079 0.351694 O\n0.781921 0.756557 0.351694 O\n0.243443 0.025364 0.351694 O\n0.974636 0.218079 0.648306 O\n0.781921 0.756557 0.648306 O\n0.243443 0.025364 0.648306 O\n0.077248 0.481315 0.000000 O\n0.404067 0.922752 0.000000 O\n0.518685 0.595933 0.000000 O\n0.417867 0.467402 0.500000 O\n0.532598 0.950465 0.500000 O\n0.049535 0.582133 0.500000 O\n",
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},
{
"id": "mp-1228346",
"created_at": "2022-09-04T14:47:24.678097Z",
"structure_string": "Ba2 Si3 Au1\n1.0\n2.161894 -3.744511 0.000000\n2.161894 3.744511 0.000000\n0.000000 0.000000 10.039557\nBa Si Au\n2 3 1\ndirect\n0.666667 0.333333 0.246798 Ba\n0.666667 0.333333 0.753202 Ba\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Au\n",
"nsites": 6,
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"spacegroup": 187
},
{
"id": "mp-1214345",
"created_at": "2022-09-04T14:40:30.693314Z",
"structure_string": "Ba2 Si24 Pt10\n1.0\n16.388115 3.095149 0.000000\n-16.388115 3.095149 0.000000\n0.000000 0.009635 6.165739\nBa Si Pt\n2 24 10\ndirect\n0.875511 0.124489 0.000000 Ba\n0.124489 0.875511 0.000000 Ba\n0.708783 0.788723 0.250753 Si\n0.291217 0.211277 0.749247 Si\n0.211277 0.291217 0.749247 Si\n0.788723 0.708783 0.250753 Si\n0.642946 0.918890 0.500622 Si\n0.357054 0.081110 0.499378 Si\n0.081110 0.357054 0.499378 Si\n0.918890 0.642946 0.500622 Si\n0.636372 0.359419 0.218722 Si\n0.363628 0.640581 0.781278 Si\n0.640581 0.363628 0.781278 Si\n0.359419 0.636372 0.218722 Si\n0.357744 0.916517 0.134258 Si\n0.642256 0.083483 0.865742 Si\n0.083483 0.642256 0.865742 Si\n0.916517 0.357744 0.134258 Si\n0.421048 0.855487 0.369102 Si\n0.578952 0.144513 0.630898 Si\n0.144513 0.578952 0.630898 Si\n0.855487 0.421048 0.369102 Si\n0.291629 0.211604 0.251082 Si\n0.708371 0.788396 0.748918 Si\n0.788396 0.708371 0.748918 Si\n0.211604 0.291629 0.251082 Si\n0.575667 0.424333 0.000000 Pt\n0.424333 0.575667 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.924668 0.075332 0.500000 Pt\n0.075332 0.924668 0.500000 Pt\n0.703683 0.296317 0.000000 Pt\n0.296317 0.703683 0.000000 Pt\n0.797698 0.202302 0.500000 Pt\n0.202302 0.797698 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.697565701416928,
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"formula_full": "Ba2 Si24 Pt10",
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},
{
"id": "mp-1237266",
"created_at": "2022-09-04T14:42:57.769836Z",
"structure_string": "Ba2 Si2\n1.0\n1.738366 -6.533592 0.000000\n1.738366 6.533592 0.000000\n0.000000 0.000000 5.834731\nBa Si\n2 2\ndirect\n0.377432 0.622568 0.250000 Ba\n0.622568 0.377432 0.750000 Ba\n0.112701 0.887299 0.250000 Si\n0.887299 0.112701 0.750000 Si\n",
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"volume": 132.53911432262765,
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"formula_full": "Ba2 Si2",
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"updated_at": "2021-11-28T01:36:08Z",
"spacegroup": 63
},
{
"id": "mp-1067235",
"created_at": "2022-09-04T14:41:48.383296Z",
"structure_string": "Ba2 Si2\n1.0\n-0.003939 0.041963 4.198070\n5.029014 -0.014329 0.007161\n-2.497305 6.078305 0.034511\nBa Si\n2 2\ndirect\n0.740762 0.637204 0.274436 Ba\n0.259235 0.362791 0.725552 Ba\n0.752675 0.943375 0.886975 Si\n0.247328 0.056630 0.113038 Si\n",
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"elements": [
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"density": 4.286153703730488,
"density_atomic": 0.031209033092154885,
"volume": 128.1680207197926,
"volume_molar": 19.29614654262969,
"formula_full": "Ba2 Si2",
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"updated_at": "2021-11-28T01:35:39.499000Z",
"spacegroup": 12
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{
"id": "mp-2499",
"created_at": "2022-09-04T14:39:33.620636Z",
"structure_string": "Ba2 Si2\n1.0\n2.530560 -6.060384 0.000000\n2.530560 6.060384 0.000000\n0.000000 0.000000 4.157617\nBa Si\n2 2\ndirect\n0.139605 0.860395 0.250000 Ba\n0.860395 0.139605 0.750000 Ba\n0.442421 0.557579 0.250000 Si\n0.557579 0.442421 0.750000 Si\n",
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"density": 4.3078062444812035,
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"updated_at": "2021-11-28T01:34:28.265000Z",
"spacegroup": 63
},
{
"id": "mp-1190822",
"created_at": "2022-09-04T14:46:24.645130Z",
"structure_string": "Ba2 Si18 Rh4\n1.0\n10.769062 3.131525 0.000000\n-10.769062 3.131525 0.000000\n0.000000 0.031597 6.278370\nBa Si Rh\n2 18 4\ndirect\n0.686937 0.313063 0.750000 Ba\n0.313063 0.686937 0.250000 Ba\n0.160117 0.839497 0.524073 Si\n0.160503 0.839883 0.975927 Si\n0.839883 0.160503 0.475927 Si\n0.839497 0.160117 0.024073 Si\n0.114011 0.432179 0.752874 Si\n0.567821 0.885989 0.747126 Si\n0.885989 0.567821 0.247126 Si\n0.432179 0.114011 0.252874 Si\n0.083913 0.172844 0.611023 Si\n0.827156 0.916087 0.888977 Si\n0.916087 0.827156 0.388977 Si\n0.172844 0.083913 0.111023 Si\n0.672039 0.583492 0.888576 Si\n0.416508 0.327961 0.611424 Si\n0.327961 0.416508 0.111424 Si\n0.583492 0.672039 0.388576 Si\n0.250507 0.749493 0.750000 Si\n0.749493 0.250507 0.250000 Si\n0.069607 0.930393 0.750000 Rh\n0.930393 0.069607 0.250000 Rh\n0.431801 0.568199 0.750000 Rh\n0.568199 0.431801 0.250000 Rh\n",
"nsites": 24,
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"elements": [
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"density": 4.673554184934157,
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"volume": 423.45831231392066,
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"formula_full": "Ba2 Si18 Rh4",
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{
"id": "mp-29703",
"created_at": "2022-09-04T14:48:22.297074Z",
"structure_string": "Ba2 Si14 N20\n1.0\n6.770190 0.000000 0.000000\n0.000000 6.924720 0.000000\n0.000000 2.701396 9.313606\nBa Si N\n2 14 20\ndirect\n0.594047 0.289397 0.787775 Ba\n0.405953 0.289397 0.287775 Ba\n0.865485 0.995153 0.468295 Si\n0.134515 0.995153 0.968295 Si\n0.871339 0.812407 0.773446 Si\n0.128661 0.812407 0.273446 Si\n0.118617 0.625090 0.577135 Si\n0.881383 0.625090 0.077135 Si\n0.106535 0.438016 0.888171 Si\n0.893465 0.438016 0.388171 Si\n0.124115 0.177972 0.653412 Si\n0.875885 0.177972 0.153412 Si\n0.472905 0.868981 0.632577 Si\n0.527095 0.868981 0.132577 Si\n0.472321 0.685860 0.944358 Si\n0.527679 0.685860 0.444358 Si\n0.915662 0.032451 0.637122 N\n0.084338 0.032451 0.137122 N\n0.888891 0.216581 0.329407 N\n0.111109 0.216581 0.829407 N\n0.922804 0.407353 0.023999 N\n0.077196 0.407353 0.523999 N\n0.000080 0.614023 0.737171 N\n0.999920 0.614023 0.237171 N\n0.036747 0.826517 0.437088 N\n0.963253 0.826517 0.937088 N\n0.617075 0.775198 0.788483 N\n0.382925 0.775198 0.288483 N\n0.341419 0.073978 0.630511 N\n0.658581 0.073978 0.130511 N\n0.333034 0.487171 0.942753 N\n0.666966 0.487171 0.442753 N\n0.367564 0.897091 0.985059 N\n0.632436 0.897091 0.485059 N\n0.630696 0.651202 0.094997 N\n0.369304 0.651202 0.594997 N\n",
"nsites": 36,
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"elements": [
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"formula_full": "Ba2 Si14 N20",
"formula_reduced": "BaSi7N10",
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{
"id": "mp-1480",
"created_at": "2022-09-04T14:41:01.529064Z",
"structure_string": "Ba2 Si12\n1.0\n2.252109 -5.238193 0.000000\n2.252109 5.238193 0.000000\n0.000000 0.000000 12.007895\nBa Si\n2 12\ndirect\n0.279531 0.720469 0.250000 Ba\n0.720469 0.279531 0.750000 Ba\n0.978527 0.021473 0.097769 Si\n0.021473 0.978527 0.902231 Si\n0.754660 0.245340 0.463036 Si\n0.245340 0.754660 0.536964 Si\n0.245340 0.754660 0.963036 Si\n0.754660 0.245340 0.036964 Si\n0.437581 0.562419 0.646985 Si\n0.562419 0.437581 0.353015 Si\n0.562419 0.437581 0.146985 Si\n0.437581 0.562419 0.853015 Si\n0.978527 0.021473 0.402231 Si\n0.021473 0.978527 0.597769 Si\n",
"nsites": 14,
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"elements": [
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"density": 3.5851357009979075,
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"volume": 283.3138327163368,
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"formula_full": "Ba2 Si12",
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"spacegroup": 63
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{
"id": "mp-7548",
"created_at": "2022-09-04T14:45:10.461971Z",
"structure_string": "Ba2 Se6\n1.0\n7.420792 0.000000 0.000000\n0.000000 7.420792 0.000000\n0.000000 0.000000 4.298563\nBa Se\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.808151 0.691849 0.486987 Se\n0.308151 0.808151 0.513013 Se\n0.000000 0.500000 0.178669 Se\n0.500000 0.000000 0.821331 Se\n0.191849 0.308151 0.486987 Se\n0.691849 0.191849 0.513013 Se\n",
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"spacegroup": 113
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{
"id": "mp-1182383",
"created_at": "2022-09-04T14:39:22.857943Z",
"structure_string": "Ba2 Se4 O12\n1.0\n4.728446 0.000000 0.000000\n0.727869 7.362699 0.000000\n0.727931 2.675325 8.654521\nBa Se O\n2 4 12\ndirect\n0.838106 0.945274 0.802334 Ba\n0.161894 0.054726 0.197666 Ba\n0.381033 0.569117 0.118319 Se\n0.618967 0.430883 0.881681 Se\n0.208697 0.510421 0.566007 Se\n0.791303 0.489579 0.433993 Se\n0.461849 0.815736 0.635675 O\n0.538151 0.184264 0.364325 O\n0.254710 0.855620 0.540459 O\n0.745290 0.144380 0.459541 O\n0.197823 0.239329 0.654605 O\n0.802177 0.760671 0.345395 O\n0.326473 0.168219 0.798064 O\n0.673527 0.831781 0.201936 O\n0.270282 0.791632 0.007006 O\n0.729718 0.208368 0.992994 O\n0.906076 0.559786 0.838572 O\n0.093924 0.440214 0.161428 O\n",
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"volume": 301.29957275675036,
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"formula_full": "Ba2 Se4 O12",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.035000Z",
"spacegroup": 2
},
{
"id": "mp-1105447",
"created_at": "2022-09-04T14:42:23.529466Z",
"structure_string": "Ba2 Se4 O12\n1.0\n5.154738 -0.099900 1.246578\n1.501585 8.004579 2.804962\n-0.080445 1.267370 7.829821\nBa Se O\n2 4 12\ndirect\n0.189849 0.163060 0.087454 Ba\n0.810151 0.836940 0.912546 Ba\n0.659815 0.848555 0.437581 Se\n0.340185 0.151445 0.562419 Se\n0.762065 0.506474 0.484206 Se\n0.237935 0.493526 0.515794 Se\n0.553897 0.350358 0.177319 O\n0.446103 0.649642 0.822681 O\n0.743994 0.441956 0.092262 O\n0.256006 0.558044 0.907737 O\n0.763880 0.326697 0.746175 O\n0.236120 0.673303 0.253825 O\n0.596605 0.200095 0.793685 O\n0.403395 0.799905 0.206315 O\n0.763263 0.977196 0.200477 O\n0.236737 0.022804 0.799523 O\n0.112466 0.162501 0.437737 O\n0.887534 0.837499 0.562263 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Se",
"O"
],
"chemical_system": "Ba-O-Se",
"density": 4.20341587229393,
"density_atomic": 0.05823026243527189,
"volume": 309.11761766501735,
"volume_molar": 10.341943360969983,
"formula_full": "Ba2 Se4 O12",
"formula_reduced": "Ba(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -93.10127165,
"energy_per_atom": -5.172292869444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.16927165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0811594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.053000Z",
"spacegroup": 2
}
]
}