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{
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{
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{
"id": "mp-1097602",
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{
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"created_at": "2022-09-04T14:41:11.058141Z",
"structure_string": "Zr8 Bi16\n1.0\n4.061196 0.000000 0.000000\n0.000000 10.412951 0.000000\n0.000000 0.000000 15.692119\nZr Bi\n8 16\ndirect\n0.500000 0.663019 0.993810 Zr\n0.500000 0.336981 0.006190 Zr\n0.000000 0.163019 0.506190 Zr\n0.000000 0.836981 0.493810 Zr\n0.000000 0.977127 0.751383 Zr\n0.000000 0.022873 0.248617 Zr\n0.500000 0.477127 0.748617 Zr\n0.500000 0.522873 0.251383 Zr\n0.000000 0.876874 0.942947 Bi\n0.000000 0.123126 0.057053 Bi\n0.500000 0.376874 0.557053 Bi\n0.500000 0.623126 0.442947 Bi\n0.000000 0.653697 0.650193 Bi\n0.000000 0.346303 0.349807 Bi\n0.500000 0.153697 0.849807 Bi\n0.500000 0.846303 0.150193 Bi\n0.500000 0.764982 0.799919 Bi\n0.500000 0.235018 0.200081 Bi\n0.000000 0.264982 0.700081 Bi\n0.000000 0.735018 0.299919 Bi\n0.500000 0.987077 0.605921 Bi\n0.500000 0.012923 0.394079 Bi\n0.000000 0.487077 0.894079 Bi\n0.000000 0.512923 0.105921 Bi\n",
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"spacegroup": 58
},
{
"id": "mp-1046893",
"created_at": "2022-09-04T14:41:10.753464Z",
"structure_string": "Ba1 Mg1 Bi4 O8\n1.0\n3.128608 -5.418907 0.000000\n3.128608 5.418907 0.000000\n0.000000 0.000000 7.457633\nBa Mg Bi O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.716924 Bi\n0.666667 0.333333 0.716924 Bi\n0.333333 0.666667 0.283076 Bi\n0.666667 0.333333 0.283076 Bi\n0.276729 0.276729 0.691155 O\n0.723271 0.000000 0.691155 O\n0.000000 0.723271 0.691155 O\n0.723271 0.723271 0.308845 O\n0.000000 0.276729 0.308845 O\n0.276729 0.000000 0.308845 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"volume": 252.86798749668674,
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"formula_full": "Ba1 Mg1 Bi4 O8",
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"spacegroup": 162
},
{
"id": "mp-881189",
"created_at": "2022-09-04T14:41:10.827637Z",
"structure_string": "Li4 Fe3 Co3 O12\n1.0\n-5.726617 0.000000 0.000000\n-0.104851 -5.901890 0.000000\n1.455663 1.754084 6.204429\nLi Fe Co O\n4 3 3 12\ndirect\n0.178519 0.152452 0.652354 Li\n0.821481 0.847548 0.347646 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.664248 0.668379 0.664495 Fe\n0.335752 0.331621 0.335505 Fe\n0.500000 0.000000 0.000000 Co\n0.167045 0.666917 0.662293 Co\n0.832955 0.333083 0.337707 Co\n0.417403 0.890613 0.689265 O\n0.919396 0.888587 0.672037 O\n0.582597 0.109387 0.310735 O\n0.253659 0.760161 0.970636 O\n0.080604 0.111413 0.327963 O\n0.739756 0.759254 0.981855 O\n0.589655 0.559641 0.353438 O\n0.260244 0.240746 0.018145 O\n0.081809 0.552605 0.346892 O\n0.746341 0.239839 0.029364 O\n0.410345 0.440359 0.646562 O\n0.918191 0.447395 0.653108 O\n",
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"formula_full": "Li4 Fe3 Co3 O12",
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{
"id": "mp-1106005",
"created_at": "2022-09-04T14:41:10.828107Z",
"structure_string": "Yb4 Ag4 Se8\n1.0\n4.365113 0.000000 0.000000\n0.000000 6.720339 0.000000\n0.000000 0.000000 13.844847\nYb Ag Se\n4 4 8\ndirect\n0.246793 0.699973 0.624040 Yb\n0.746793 0.800027 0.375960 Yb\n0.753207 0.199973 0.875960 Yb\n0.253207 0.300027 0.124040 Yb\n0.502168 0.703241 0.872268 Ag\n0.002168 0.796759 0.127732 Ag\n0.497832 0.203241 0.627732 Ag\n0.997832 0.296759 0.372268 Ag\n0.740369 0.903865 0.724767 Se\n0.240369 0.596135 0.275233 Se\n0.259631 0.403865 0.775233 Se\n0.759631 0.096135 0.224767 Se\n0.761494 0.487303 0.522576 Se\n0.261494 0.012697 0.477424 Se\n0.238506 0.987303 0.977424 Se\n0.738506 0.512697 0.022576 Se\n",
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{
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"structure_string": "Y1 Fe4 Cu3 O12\n1.0\n-3.724065 3.725172 -3.718044\n3.724051 -3.725183 -3.718042\n-3.724048 -3.725167 -3.718056\nY Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.999999 Y\n0.500001 0.999997 0.000003 Fe\n0.999999 0.999998 0.500004 Fe\n0.000003 0.500003 0.999996 Fe\n0.500003 0.500001 0.499997 Fe\n0.499999 0.000002 0.499998 Cu\n0.499996 0.499998 0.999999 Cu\n0.999998 0.500000 0.500002 Cu\n0.691983 0.527690 0.164292 O\n0.308018 0.472311 0.835707 O\n0.691986 0.856280 0.835705 O\n0.308014 0.143722 0.164294 O\n0.835133 0.307446 0.857421 O\n0.164867 0.692553 0.142579 O\n0.164869 0.307446 0.527686 O\n0.835131 0.692555 0.472313 O\n0.472418 0.164993 0.692577 O\n0.527582 0.835006 0.307424 O\n0.142430 0.835006 0.692577 O\n0.857571 0.164993 0.307425 O\n",
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{
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"created_at": "2022-09-04T14:41:10.840065Z",
"structure_string": "Sr1 Sm1 Mn1 Sn1 O6\n1.0\n-0.000000 -4.013909 -4.013909\n4.013909 0.000000 -4.013909\n4.013909 -4.013909 -0.000000\nSr Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.753344 0.246656 0.246656 O\n0.246656 0.753344 0.753344 O\n0.753344 0.246656 0.753344 O\n0.246656 0.753344 0.246656 O\n0.753344 0.753344 0.246656 O\n0.246656 0.246656 0.753344 O\n",
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{
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"created_at": "2022-09-04T14:41:10.867514Z",
"structure_string": "Cs4 Be4 As4 O16\n1.0\n5.234211 0.000000 0.000000\n0.000000 8.983641 0.000000\n0.000000 0.000000 9.552002\nCs Be As O\n4 4 4 16\ndirect\n0.498684 0.318239 0.492981 Cs\n0.998684 0.681761 0.507019 Cs\n0.498684 0.181761 0.992981 Cs\n0.998684 0.818239 0.007019 Cs\n0.998449 0.096267 0.330782 Be\n0.498449 0.596267 0.169218 Be\n0.998449 0.403733 0.830782 Be\n0.498449 0.903733 0.669218 Be\n0.500061 0.914395 0.326190 As\n0.000061 0.085605 0.673810 As\n0.500061 0.585605 0.826190 As\n0.000061 0.414395 0.173810 As\n0.016735 0.127687 0.499700 O\n0.516735 0.627687 0.000300 O\n0.016735 0.372313 0.999700 O\n0.516735 0.872313 0.500300 O\n0.695490 0.463779 0.222974 O\n0.195490 0.536221 0.777026 O\n0.695490 0.036221 0.722974 O\n0.195490 0.963779 0.277026 O\n0.589726 0.756395 0.239337 O\n0.089726 0.243605 0.760663 O\n0.589726 0.743605 0.739337 O\n0.089726 0.256395 0.260663 O\n0.706855 0.444993 0.778620 O\n0.206855 0.555007 0.221380 O\n0.706855 0.055007 0.278620 O\n0.206855 0.944993 0.721380 O\n",
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{
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"structure_string": "Li1 Ti2 Zn2 P2 O10\n1.0\n3.865282 -0.012923 4.180570\n-3.387720 6.488871 0.004596\n0.075694 0.012393 8.331058\nLi Ti Zn P O\n1 2 2 2 10\ndirect\n0.058640 0.871827 0.142663 Li\n0.495373 0.481964 0.509814 Ti\n0.498287 0.013253 0.518790 Ti\n0.521093 0.297284 0.174505 Zn\n0.771397 0.767659 0.655892 Zn\n0.520126 0.266522 0.857811 P\n0.477074 0.733952 0.145457 P\n0.505884 0.084939 0.765970 O\n0.522645 0.439974 0.751252 O\n0.405731 0.883718 0.295161 O\n0.528646 0.575792 0.227716 O\n0.141818 0.640603 0.189035 O\n0.860450 0.848168 0.843834 O\n0.872036 0.358511 0.802679 O\n0.155915 0.170006 0.160421 O\n0.583865 0.770880 0.534369 O\n0.487712 0.240075 0.408834 O\n",
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"updated_at": "2021-11-28T01:35:23.744000Z",
"spacegroup": 1
},
{
"id": "mp-1204026",
"created_at": "2022-09-04T14:41:09.443677Z",
"structure_string": "Si48 O96\n1.0\n-7.776239 7.776239 7.776239\n7.776239 -7.776239 7.776239\n7.776239 7.776239 -7.776239\nSi O\n48 96\ndirect\n0.436216 0.265840 0.875108 Si\n0.609268 0.234160 0.670376 Si\n0.890732 0.561108 0.624892 Si\n0.063784 0.938892 0.829624 Si\n0.875108 0.436216 0.265840 Si\n0.670376 0.609268 0.234160 Si\n0.624892 0.890732 0.561108 Si\n0.829624 0.063784 0.938892 Si\n0.265840 0.875108 0.436216 Si\n0.234160 0.670376 0.609268 Si\n0.561108 0.624892 0.890732 Si\n0.938892 0.829624 0.063784 Si\n0.563784 0.734160 0.124892 Si\n0.390732 0.765840 0.329624 Si\n0.109268 0.438892 0.375108 Si\n0.936216 0.061108 0.170376 Si\n0.124892 0.563784 0.734160 Si\n0.329624 0.390732 0.765840 Si\n0.375108 0.109268 0.438892 Si\n0.170376 0.936216 0.061108 Si\n0.734160 0.124892 0.563784 Si\n0.765840 0.329624 0.390732 Si\n0.438892 0.375108 0.109268 Si\n0.061108 0.170376 0.936216 Si\n0.063784 0.624892 0.234160 Si\n0.609268 0.875108 0.938892 Si\n0.890732 0.829624 0.265840 Si\n0.436216 0.670376 0.561108 Si\n0.234160 0.063784 0.624892 Si\n0.938892 0.609268 0.875108 Si\n0.265840 0.890732 0.829624 Si\n0.561108 0.436216 0.670376 Si\n0.624892 0.234160 0.063784 Si\n0.875108 0.938892 0.609268 Si\n0.829624 0.265840 0.890732 Si\n0.670376 0.561108 0.436216 Si\n0.936216 0.375108 0.765840 Si\n0.390732 0.124892 0.061108 Si\n0.109268 0.170376 0.734160 Si\n0.563784 0.329624 0.438892 Si\n0.765840 0.936216 0.375108 Si\n0.061108 0.390732 0.124892 Si\n0.734160 0.109268 0.170376 Si\n0.438892 0.563784 0.329624 Si\n0.375108 0.765840 0.936216 Si\n0.124892 0.061108 0.390732 Si\n0.170376 0.734160 0.109268 Si\n0.329624 0.438892 0.563784 Si\n0.376306 0.311807 0.958312 O\n0.646506 0.188193 0.564499 O\n0.853494 0.417993 0.541688 O\n0.123694 0.082007 0.935501 O\n0.958312 0.376306 0.311807 O\n0.564499 0.646506 0.188193 O\n0.541688 0.853494 0.417993 O\n0.935501 0.123694 0.082007 O\n0.311807 0.958312 0.376306 O\n0.188193 0.564499 0.646506 O\n0.417993 0.541688 0.853494 O\n0.082007 0.935501 0.123694 O\n0.623694 0.688193 0.041688 O\n0.353494 0.811807 0.435501 O\n0.146506 0.582007 0.458312 O\n0.876306 0.917993 0.064499 O\n0.041688 0.623694 0.688193 O\n0.435501 0.353494 0.811807 O\n0.458312 0.146506 0.582007 O\n0.064499 0.876306 0.917993 O\n0.688193 0.041688 0.623694 O\n0.811807 0.435501 0.353494 O\n0.582007 0.458312 0.146506 O\n0.917993 0.064499 0.876306 O\n0.123694 0.541688 0.188193 O\n0.646506 0.958312 0.082007 O\n0.853494 0.935501 0.311807 O\n0.376306 0.564499 0.417993 O\n0.188193 0.123694 0.541688 O\n0.082007 0.646506 0.958312 O\n0.311807 0.853494 0.935501 O\n0.417993 0.376306 0.564499 O\n0.541688 0.188193 0.123694 O\n0.958312 0.082007 0.646506 O\n0.935501 0.311807 0.853494 O\n0.564499 0.417993 0.376306 O\n0.876306 0.458312 0.811807 O\n0.353494 0.041688 0.917993 O\n0.146506 0.064499 0.688193 O\n0.623694 0.435501 0.582007 O\n0.811807 0.876306 0.458312 O\n0.917993 0.353494 0.041688 O\n0.688193 0.146506 0.064499 O\n0.582007 0.623694 0.435501 O\n0.458312 0.811807 0.876306 O\n0.041688 0.917993 0.353494 O\n0.064499 0.688193 0.146506 O\n0.435501 0.582007 0.623694 O\n0.363514 0.136486 0.750000 O\n0.613514 0.363514 0.727028 O\n0.886486 0.613514 0.750000 O\n0.136486 0.886486 0.772972 O\n0.750000 0.363514 0.136486 O\n0.727028 0.613514 0.363514 O\n0.750000 0.886486 0.613514 O\n0.772972 0.136486 0.886486 O\n0.136486 0.750000 0.363514 O\n0.363514 0.727028 0.613514 O\n0.613514 0.750000 0.886486 O\n0.886486 0.772972 0.136486 O\n0.636486 0.863514 0.250000 O\n0.386486 0.636486 0.272972 O\n0.113514 0.386486 0.250000 O\n0.863514 0.113514 0.227028 O\n0.250000 0.636486 0.863514 O\n0.272972 0.386486 0.636486 O\n0.250000 0.113514 0.386486 O\n0.227028 0.863514 0.113514 O\n0.863514 0.250000 0.636486 O\n0.636486 0.272972 0.386486 O\n0.386486 0.250000 0.113514 O\n0.113514 0.227028 0.863514 O\n0.548473 0.250000 0.951527 O\n0.701527 0.250000 0.798473 O\n0.798473 0.596946 0.548473 O\n0.951527 0.903054 0.701527 O\n0.951527 0.548473 0.250000 O\n0.798473 0.701527 0.250000 O\n0.548473 0.798473 0.596946 O\n0.701527 0.951527 0.903054 O\n0.250000 0.951527 0.548473 O\n0.250000 0.798473 0.701527 O\n0.596946 0.548473 0.798473 O\n0.903054 0.701527 0.951527 O\n0.451527 0.750000 0.048473 O\n0.298473 0.750000 0.201527 O\n0.201527 0.403054 0.451527 O\n0.048473 0.096946 0.298473 O\n0.048473 0.451527 0.750000 O\n0.201527 0.298473 0.750000 O\n0.451527 0.201527 0.403054 O\n0.298473 0.048473 0.096946 O\n0.750000 0.048473 0.451527 O\n0.750000 0.201527 0.298473 O\n0.403054 0.451527 0.201527 O\n0.096946 0.298473 0.048473 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.546141580647245,
"density_atomic": 0.07655855023115239,
"volume": 1880.9133606268977,
"volume_molar": 7.866059038235986,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1161.88990982,
"energy_per_atom": -8.068679929305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.93790982,
"band_gap": 4.1957,
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"is_magnetic": false,
"total_magnetization": 0.0434628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.470000Z",
"spacegroup": 230
}
]
}