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{
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{
"id": "mp-1205288",
"created_at": "2022-09-04T14:45:42.697529Z",
"structure_string": "Mg48 Si34 H62 O147\n1.0\n0.001334 0.000000 -7.367985\n0.000000 -9.343212 0.000000\n-43.928516 0.000000 1.024747\nMg Si H O\n48 34 62 147\ndirect\n0.882640 -0.000000 0.969374 Mg\n0.882257 0.334523 0.969877 Mg\n0.882257 0.665477 0.969877 Mg\n0.924414 0.500000 0.906648 Mg\n0.919474 0.165971 0.907044 Mg\n0.919474 0.834029 0.907044 Mg\n0.945705 -0.000000 0.844151 Mg\n0.942034 0.334287 0.844599 Mg\n0.942034 0.665713 0.844599 Mg\n0.953944 0.500000 0.781791 Mg\n0.952927 0.165811 0.782209 Mg\n0.952927 0.834189 0.782209 Mg\n0.953242 -0.000000 0.719574 Mg\n0.953244 0.334344 0.719974 Mg\n0.953244 0.665656 0.719974 Mg\n0.945373 0.500000 0.657398 Mg\n0.946027 0.165576 0.657785 Mg\n0.946027 0.834424 0.657785 Mg\n0.928311 -0.000000 0.595204 Mg\n0.929859 0.334594 0.595562 Mg\n0.929859 0.665406 0.595562 Mg\n0.899626 0.500000 0.532776 Mg\n0.900069 0.166218 0.533339 Mg\n0.900069 0.833782 0.533339 Mg\n0.861405 -0.000000 0.470418 Mg\n0.862149 0.335748 0.470383 Mg\n0.862149 0.664252 0.470383 Mg\n0.824769 0.500000 0.408060 Mg\n0.824265 0.166148 0.407480 Mg\n0.824265 0.833852 0.407480 Mg\n0.796216 -0.000000 0.345661 Mg\n0.794809 0.334573 0.345338 Mg\n0.794809 0.665427 0.345338 Mg\n0.781182 0.500000 0.283419 Mg\n0.780862 0.165701 0.283099 Mg\n0.780862 0.834299 0.283099 Mg\n0.775074 -0.000000 0.221232 Mg\n0.777421 0.334239 0.220781 Mg\n0.777421 0.665761 0.220781 Mg\n0.779046 0.500000 0.158807 Mg\n0.781042 0.165582 0.158342 Mg\n0.781042 0.834418 0.158342 Mg\n0.792992 -0.000000 0.096115 Mg\n0.797756 0.334161 0.095889 Mg\n0.797756 0.665839 0.095889 Mg\n0.831848 0.500000 0.033582 Mg\n0.828729 0.166374 0.032903 Mg\n0.828729 0.833626 0.032903 Mg\n0.489543 0.166263 0.978053 Si\n0.489543 0.833737 0.978053 Si\n0.536591 0.335917 0.918674 Si\n0.536591 0.664083 0.918674 Si\n0.559028 0.165062 0.859206 Si\n0.559028 0.834938 0.859206 Si\n0.571137 0.334470 0.799159 Si\n0.571137 0.665530 0.799159 Si\n0.573694 0.165788 0.738854 Si\n0.573694 0.834212 0.738854 Si\n0.568834 0.334208 0.678451 Si\n0.568834 0.665792 0.678451 Si\n0.555834 0.165581 0.618153 Si\n0.555834 0.834419 0.618153 Si\n0.534213 0.335387 0.558304 Si\n0.534213 0.664613 0.558304 Si\n0.493488 0.164501 0.498857 Si\n0.493488 0.835499 0.498857 Si\n0.230218 0.164245 0.442512 Si\n0.230218 0.835755 0.442512 Si\n0.190486 0.335686 0.383174 Si\n0.190486 0.664314 0.383174 Si\n0.169638 0.165384 0.323465 Si\n0.169638 0.834615 0.323465 Si\n0.159200 0.334192 0.263234 Si\n0.159200 0.665808 0.263234 Si\n0.157108 0.165775 0.202943 Si\n0.157108 0.834225 0.202943 Si\n0.163453 0.334514 0.142851 Si\n0.163453 0.665486 0.142851 Si\n0.180762 0.164626 0.083206 Si\n0.180762 0.835374 0.083206 Si\n0.223045 0.334042 0.023820 Si\n0.223045 0.665958 0.023820 Si\n0.600364 0.500000 0.988402 H\n0.627660 -0.000000 0.923623 H\n0.653735 0.500000 0.861995 H\n0.668926 -0.000000 0.800566 H\n0.670937 0.500000 0.739105 H\n0.666040 -0.000000 0.678083 H\n0.652354 0.500000 0.617104 H\n0.629454 -0.000000 0.555362 H\n0.598343 0.500000 0.492563 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O\n0.490895 -0.000000 0.740733 O\n0.488592 0.240868 0.707387 O\n0.488592 0.759132 0.707387 O\n0.486564 0.500000 0.680683 O\n0.479433 0.259306 0.647297 O\n0.479433 0.740694 0.647297 O\n0.474065 -0.000000 0.620985 O\n0.461717 0.239219 0.587298 O\n0.461717 0.760781 0.587298 O\n0.453877 0.500000 0.562513 O\n0.435211 0.267828 0.527504 O\n0.435211 0.732172 0.527504 O\n0.425384 -0.000000 0.507166 O\n0.361326 0.222286 0.470721 O\n0.361326 0.777714 0.470721 O\n0.299241 -0.000000 0.434467 O\n0.289459 0.266015 0.413724 O\n0.289459 0.733985 0.413724 O\n0.272026 0.500000 0.379563 O\n0.263525 0.241864 0.353947 O\n0.263525 0.758136 0.353947 O\n0.252063 -0.000000 0.321654 O\n0.247382 0.255764 0.294015 O\n0.247382 0.744236 0.294015 O\n0.242062 0.500000 0.261888 O\n0.241204 0.242915 0.234203 O\n0.241204 0.757085 0.234203 O\n0.240223 -0.000000 0.201393 O\n0.242635 0.259879 0.174664 O\n0.242635 0.740121 0.174664 O\n0.246583 0.500000 0.141390 O\n0.253706 0.237997 0.115496 O\n0.253706 0.762003 0.115496 O\n0.264894 -0.000000 0.082056 O\n0.277348 0.262234 0.057064 O\n0.277348 0.737766 0.057064 O\n0.297664 0.500000 0.024523 O\n0.353372 0.246985 0.000950 O\n0.353372 0.753015 0.000950 O\n0.732123 0.500000 0.988485 O\n0.758866 -0.000000 0.925698 O\n0.785200 0.500000 0.863421 O\n0.800283 -0.000000 0.801747 O\n0.802197 0.500000 0.740047 O\n0.797319 -0.000000 0.678404 O\n0.783659 0.500000 0.616881 O\n0.760919 -0.000000 0.554953 O\n0.729704 0.500000 0.493155 O\n0.995949 0.500000 0.447637 O\n0.964513 -0.000000 0.385859 O\n0.941571 0.500000 0.324153 O\n0.930573 -0.000000 0.262666 O\n0.930004 0.500000 0.200868 O\n0.935576 -0.000000 0.139071 O\n0.957271 0.500000 0.077212 O\n0.978708 -0.000000 0.014220 O\n0.029701 0.500000 0.951796 O\n0.022846 0.168611 0.951608 O\n0.022846 0.831389 0.951608 O\n0.061214 -0.000000 0.888041 O\n0.060790 0.331925 0.887913 O\n0.060790 0.668075 0.887913 O\n0.079059 0.500000 0.824690 O\n0.079598 0.168023 0.824775 O\n0.079598 0.831977 0.824775 O\n0.086026 -0.000000 0.761642 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O\n0.691022 0.332666 0.051644 O\n0.691022 0.667334 0.051644 O\n",
"nsites": 291,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4907367314034548,
"density_atomic": 0.0962284199625684,
"volume": 3024.0546411672894,
"volume_molar": 6.258172754309522,
"formula_full": "Mg48 Si34 H62 O147",
"formula_reduced": "Mg48Si34H62O147",
"formula_anonymous": "A34B48C62D147",
"energy": -1961.61814132,
"energy_per_atom": -6.74095581209622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1860.62914132,
"band_gap": 4.287100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.401000Z",
"spacegroup": 6
},
{
"id": "mp-1196617",
"created_at": "2022-09-04T14:40:32.271013Z",
"structure_string": "Si44 H252 C84\n1.0\n-9.906655 0.000000 0.586988\n0.011359 0.000000 -17.727098\n0.000000 -25.768834 0.000000\nSi H C\n44 252 84\ndirect\n0.928149 0.947010 0.513493 Si\n0.428149 0.447010 0.986507 Si\n0.071851 0.052990 0.486507 Si\n0.571851 0.552990 0.013493 Si\n0.791619 0.889377 0.444943 Si\n0.291619 0.389377 0.055057 Si\n0.208381 0.110623 0.555057 Si\n0.708381 0.610623 0.944943 Si\n0.743328 0.753441 0.443044 Si\n0.243328 0.253441 0.056956 Si\n0.256672 0.246559 0.556956 Si\n0.756672 0.746559 0.943044 Si\n0.948721 0.689320 0.437739 Si\n0.448721 0.189320 0.062261 Si\n0.051279 0.310680 0.562261 Si\n0.551279 0.810680 0.937739 Si\n0.932535 0.572392 0.392040 Si\n0.432535 0.072392 0.107960 Si\n0.067465 0.427608 0.607960 Si\n0.567465 0.927608 0.892040 Si\n0.866224 0.574556 0.303460 Si\n0.366224 0.074556 0.196540 Si\n0.133776 0.425444 0.696540 Si\n0.633776 0.925444 0.803460 Si\n0.728066 0.678826 0.291398 Si\n0.228066 0.178826 0.208602 Si\n0.271934 0.321174 0.708602 Si\n0.771934 0.821174 0.791398 Si\n0.610271 0.717607 0.367125 Si\n0.110271 0.217607 0.132875 Si\n0.389729 0.282393 0.632875 Si\n0.889729 0.782393 0.867125 Si\n0.614016 0.717272 0.518524 Si\n0.114016 0.217272 0.981476 Si\n0.385984 0.282728 0.481476 Si\n0.885984 0.782728 0.018524 Si\n0.753388 0.455069 0.284166 Si\n0.253388 0.955069 0.215834 Si\n0.246612 0.544931 0.715834 Si\n0.746612 0.044931 0.784166 Si\n0.059556 0.587502 0.248297 Si\n0.559556 0.087502 0.251703 Si\n0.940444 0.412498 0.751703 Si\n0.440444 0.912498 0.748297 Si\n0.090703 0.907262 0.580069 H\n0.590703 0.407262 0.919931 H\n0.909297 0.092738 0.419931 H\n0.409297 0.592738 0.080069 H\n0.113812 0.856305 0.521651 H\n0.613812 0.356305 0.978349 H\n0.886188 0.143695 0.478349 H\n0.386188 0.643695 0.021651 H\n0.975181 0.830663 0.563361 H\n0.475181 0.330663 0.936639 H\n0.024819 0.169337 0.436639 H\n0.524819 0.669337 0.063361 H\n0.732031 0.935759 0.575409 H\n0.232031 0.435759 0.924591 H\n0.267969 0.064241 0.424591 H\n0.767969 0.564241 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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
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"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
"energy_per_atom": -7.558858998632813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1836.13990365,
"band_gap": 4.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
},
{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
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"nsites": 244,
"nelements": 2,
"elements": [
"C",
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],
"chemical_system": "C-Cl",
"density": 1.832489214118285,
"density_atomic": 0.06796100500317605,
"volume": 3590.2941692606964,
"volume_molar": 8.861170843071795,
"formula_full": "C200 Cl44",
"formula_reduced": "C50Cl11",
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"energy": -1910.08019844,
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"updated_at": "2021-11-28T01:37:51.304000Z",
"spacegroup": 9
},
{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
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"elements": [
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"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
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"energy": -1908.61630587,
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"band_gap": 4.228,
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"is_magnetic": false,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
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"nelements": 5,
"elements": [
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"density": 1.0199856029172383,
"density_atomic": 0.08986567820648259,
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"volume_molar": 6.701268916218544,
"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
"formula_anonymous": "AB2C4D10E27",
"energy": -1904.77709054,
"energy_per_atom": -5.411298552670455,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1888.31309054,
"band_gap": 3.7096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
},
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"nsites": 328,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-La-N-O",
"density": 1.3676063207175497,
"density_atomic": 0.08823301408206462,
"volume": 3717.4293932079727,
"volume_molar": 6.825269229042623,
"formula_full": "La4 H160 C52 N36 O76",
"formula_reduced": "LaH40C13N9O19",
"formula_anonymous": "AB9C13D19E40",
"energy": -1900.2101426,
"energy_per_atom": -5.793323605487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1847.9981426,
"band_gap": 3.5408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.548000Z",
"spacegroup": 14
},
{
"id": "mp-1198848",
"created_at": "2022-09-04T14:45:58.785363Z",
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"nsites": 392,
"nelements": 5,
"elements": [
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],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
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"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
},
{
"id": "mp-3393",
"created_at": "2022-09-04T14:39:16.967260Z",
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0.248376 Al\n0.479911 0.751624 0.015904 Al\n0.015904 0.479911 0.751624 Al\n0.520089 0.251624 0.484096 Al\n0.020089 0.248376 0.515904 Al\n0.484096 0.520089 0.251624 Al\n0.248376 0.515904 0.020089 Al\n0.251624 0.484096 0.520089 Al\n0.751624 0.015904 0.479911 Al\n0.238600 0.233955 0.004126 Al\n0.004126 0.238600 0.233955 Al\n0.233955 0.004126 0.238600 Al\n0.266045 0.995874 0.738600 Al\n0.504126 0.261400 0.766045 Al\n0.766045 0.504126 0.261400 Al\n0.495874 0.761400 0.733955 Al\n0.995874 0.738600 0.266045 Al\n0.733955 0.495874 0.761400 Al\n0.738600 0.266045 0.995874 Al\n0.761400 0.733955 0.495874 Al\n0.261400 0.766045 0.504126 Al\n0.761400 0.766045 0.995874 Al\n0.995874 0.761400 0.766045 Al\n0.766045 0.995874 0.761400 Al\n0.733955 0.004126 0.261400 Al\n0.495874 0.738600 0.233955 Al\n0.233955 0.495874 0.738600 Al\n0.504126 0.238600 0.266045 Al\n0.004126 0.261400 0.733955 Al\n0.266045 0.504126 0.238600 Al\n0.261400 0.733955 0.004126 Al\n0.238600 0.266045 0.504126 Al\n0.738600 0.233955 0.495874 Al\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252272 0.252272 0.252272 Sr\n0.247728 0.747728 0.752272 Sr\n0.752272 0.247728 0.747728 Sr\n0.747728 0.752272 0.247728 Sr\n0.747728 0.747728 0.747728 Sr\n0.752272 0.252272 0.247728 Sr\n0.247728 0.752272 0.252272 Sr\n0.252272 0.247728 0.752272 Sr\n0.375632 0.375632 0.375632 Sr\n0.124368 0.624368 0.875632 Sr\n0.875632 0.124368 0.624368 Sr\n0.624368 0.875632 0.124368 Sr\n0.624368 0.624368 0.624368 Sr\n0.875632 0.375632 0.124368 Sr\n0.124368 0.875632 0.375632 Sr\n0.375632 0.124368 0.875632 Sr\n0.134670 0.375428 0.131721 Sr\n0.131721 0.134670 0.375428 Sr\n0.375428 0.131721 0.134670 Sr\n0.124572 0.868279 0.634670 Sr\n0.631721 0.365330 0.624572 Sr\n0.624572 0.631721 0.365330 Sr\n0.368279 0.865330 0.875428 Sr\n0.868279 0.634670 0.124572 Sr\n0.875428 0.368279 0.865330 Sr\n0.634670 0.124572 0.868279 Sr\n0.865330 0.875428 0.368279 Sr\n0.365330 0.624572 0.631721 Sr\n0.865330 0.624572 0.868279 Sr\n0.868279 0.865330 0.624572 Sr\n0.624572 0.868279 0.865330 Sr\n0.875428 0.131721 0.365330 Sr\n0.368279 0.634670 0.375428 Sr\n0.375428 0.368279 0.634670 Sr\n0.631721 0.134670 0.124572 Sr\n0.131721 0.365330 0.875428 Sr\n0.124572 0.631721 0.134670 Sr\n0.365330 0.875428 0.131721 Sr\n0.134670 0.124572 0.631721 Sr\n0.634670 0.375428 0.368279 Sr\n0.380139 0.384046 0.124743 Sr\n0.124743 0.380139 0.384046 Sr\n0.384046 0.124743 0.380139 Sr\n0.115954 0.875257 0.880139 Sr\n0.624743 0.119861 0.615954 Sr\n0.615954 0.624743 0.119861 Sr\n0.375257 0.619861 0.884046 Sr\n0.875257 0.880139 0.115954 Sr\n0.884046 0.375257 0.619861 Sr\n0.880139 0.115954 0.875257 Sr\n0.619861 0.884046 0.375257 Sr\n0.119861 0.615954 0.624743 Sr\n0.619861 0.615954 0.875257 Sr\n0.875257 0.619861 0.615954 Sr\n0.615954 0.875257 0.619861 Sr\n0.884046 0.124743 0.119861 Sr\n0.375257 0.880139 0.384046 Sr\n0.384046 0.375257 0.880139 Sr\n0.624743 0.380139 0.115954 Sr\n0.124743 0.119861 0.884046 Sr\n0.115954 0.624743 0.380139 Sr\n0.119861 0.884046 0.124743 Sr\n0.380139 0.115954 0.624743 Sr\n0.880139 0.384046 0.375257 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
},
{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
"structure_string": "Ca16 Zr40 Ti16 O128\n1.0\n10.251994 0.000000 0.000000\n0.000000 15.409310 0.000000\n0.000000 0.000000 15.421208\nCa Zr Ti O\n16 40 16 128\ndirect\n0.126340 0.581511 0.332108 Ca\n0.626340 0.418489 0.167892 Ca\n0.876164 0.583134 0.167442 Ca\n0.876164 0.083134 0.332558 Ca\n0.623836 0.583134 0.667442 Ca\n0.623836 0.083134 0.832558 Ca\n0.373660 0.581511 0.832108 Ca\n0.126340 0.081511 0.167892 Ca\n0.123836 0.916866 0.667442 Ca\n0.373660 0.081511 0.667892 Ca\n0.626340 0.918489 0.332108 Ca\n0.376164 0.416866 0.332558 Ca\n0.376164 0.916866 0.167442 Ca\n0.873660 0.418489 0.667892 Ca\n0.873660 0.918489 0.832108 Ca\n0.123836 0.416866 0.832558 Ca\n0.392986 0.410238 0.980012 Zr\n0.387998 0.586789 0.482335 Zr\n0.356016 0.230663 0.839840 Zr\n0.607014 0.589762 0.019988 Zr\n0.637590 0.231059 0.663411 Zr\n0.125217 0.765277 0.483324 Zr\n0.625217 0.734723 0.483324 Zr\n0.107014 0.910238 0.019988 Zr\n0.874783 0.234723 0.516676 Zr\n0.356016 0.730663 0.660160 Zr\n0.612002 0.413211 0.517665 Zr\n0.887998 0.913211 0.482335 Zr\n0.143984 0.730663 0.160160 Zr\n0.387998 0.086789 0.017665 Zr\n0.374783 0.265277 0.516676 Zr\n0.856016 0.769337 0.660160 Zr\n0.887998 0.413211 0.017665 Zr\n0.874783 0.734723 0.983324 Zr\n0.612002 0.913211 0.982335 Zr\n0.137590 0.768941 0.836589 Zr\n0.112002 0.586789 0.982335 Zr\n0.107014 0.410238 0.480012 Zr\n0.892986 0.089762 0.980012 Zr\n0.392986 0.910238 0.519988 Zr\n0.137590 0.268941 0.663411 Zr\n0.862410 0.731059 0.336589 Zr\n0.374783 0.765277 0.983324 Zr\n0.362410 0.268941 0.163411 Zr\n0.362410 0.768941 0.336589 Zr\n0.637590 0.731059 0.836589 Zr\n0.643984 0.269337 0.339840 Zr\n0.125217 0.265277 0.016676 Zr\n0.607014 0.089762 0.480012 Zr\n0.862410 0.231059 0.163411 Zr\n0.143984 0.230663 0.339840 Zr\n0.643984 0.769337 0.160160 Zr\n0.625217 0.234723 0.016676 Zr\n0.892986 0.589762 0.519988 Zr\n0.856016 0.269337 0.839840 Zr\n0.112002 0.086789 0.517665 Zr\n0.876798 0.914453 0.163708 Ti\n0.123202 0.585547 0.663708 Ti\n0.376798 0.585547 0.163708 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0.933016 O\n0.506902 0.664887 0.117078 O\n0.752105 0.500448 0.287205 O\n0.749664 0.501399 0.070585 O\n0.992737 0.829482 0.566318 O\n0.249664 0.498601 0.429415 O\n0.252798 0.132391 0.915803 O\n0.507263 0.829482 0.066318 O\n0.004228 0.330070 0.566984 O\n0.999294 0.037231 0.749476 O\n0.495772 0.330070 0.066984 O\n0.502864 0.820627 0.249686 O\n0.258195 0.682529 0.418625 O\n0.006902 0.335113 0.382922 O\n0.000706 0.462769 0.249476 O\n0.002864 0.179373 0.250314 O\n0.253337 0.315444 0.921545 O\n0.044995 0.492525 0.078022 O\n0.758195 0.317471 0.081375 O\n0.006902 0.835113 0.117078 O\n0.002864 0.679373 0.249686 O\n0.741805 0.317471 0.581375 O\n0.497136 0.179373 0.750314 O\n0.708773 0.171662 0.243469 O\n0.252105 0.999552 0.287205 O\n0.496447 0.831497 0.889324 O\n0.252105 0.499552 0.212795 O\n0.749664 0.001399 0.429415 O\n0.003553 0.831497 0.389324 O\n0.992737 0.329482 0.933682 O\n0.456416 0.005846 0.421905 O\n0.497136 0.679373 0.749686 O\n0.493098 0.335113 0.882922 O\n0.043584 0.505846 0.578095 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O\n0.500706 0.537231 0.250524 O\n0.246663 0.315444 0.421545 O\n0.247202 0.132391 0.415803 O\n0.044995 0.992525 0.421978 O\n0.544995 0.007475 0.078022 O\n0.253337 0.815444 0.578455 O\n0.258195 0.182529 0.081375 O\n0.291227 0.328338 0.743469 O\n0.702888 0.328027 0.757089 O\n0.502864 0.320627 0.250314 O\n0.996447 0.168503 0.610676 O\n0.247895 0.999552 0.787205 O\n0.455005 0.492525 0.578022 O\n0.797112 0.328027 0.257089 O\n0.997136 0.820627 0.749686 O\n0.247895 0.499552 0.712795 O\n0.956416 0.494154 0.421905 O\n0.499294 0.462769 0.749476 O\n0.492737 0.170518 0.933682 O\n0.955005 0.507475 0.921978 O\n0.208773 0.328338 0.243469 O\n0.249853 0.359792 0.082037 O\n0.752798 0.867609 0.584197 O\n0.749853 0.640208 0.417963 O\n0.747895 0.500448 0.787205 O\n0.750336 0.001399 0.929415 O\n0.544995 0.507475 0.421978 O\n0.750336 0.501399 0.570585 O\n0.749853 0.140208 0.082037 O\n0.702888 0.828027 0.742911 O\n0.791227 0.171662 0.743469 O\n0.252798 0.632391 0.584197 O\n0.503553 0.168503 0.110676 O\n0.993098 0.664887 0.617078 O\n0.995772 0.169930 0.066984 O\n0.999294 0.537231 0.750524 O\n0.007263 0.170518 0.433682 O\n0.543584 0.494154 0.921905 O\n0.993098 0.164887 0.882922 O\n0.003553 0.331497 0.110676 O\n0.750147 0.140208 0.582037 O\n0.996447 0.668503 0.889324 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Zr",
"density": 4.842195450446651,
"density_atomic": 0.08209563475449601,
"volume": 2436.183124694665,
"volume_molar": 7.335518847023953,
"formula_full": "Ca16 Zr40 Ti16 O128",
"formula_reduced": "Ca2Zr5Ti2O16",
"formula_anonymous": "A2B2C5D16",
"energy": -1876.32483055,
"energy_per_atom": -9.38162415275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1788.3888305500002,
"band_gap": 2.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0125072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
}
]
}