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{
"id": "mp-5792",
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"structure_string": "Ba2 Cu2 Sn4\n1.0\n2.431548 -9.810407 0.000000\n2.431548 9.810407 0.000000\n0.000000 0.000000 4.691833\nBa Cu Sn\n2 2 4\ndirect\n0.391907 0.608093 0.250000 Ba\n0.608093 0.391907 0.750000 Ba\n0.820873 0.179127 0.750000 Cu\n0.179127 0.820873 0.250000 Cu\n0.043340 0.956660 0.250000 Sn\n0.956660 0.043340 0.750000 Sn\n0.250059 0.749941 0.750000 Sn\n0.749941 0.250059 0.250000 Sn\n",
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{
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},
{
"id": "mp-21026",
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"structure_string": "Li2 In1 Pt1\n1.0\n0.000000 3.191630 3.191630\n3.191630 0.000000 3.191630\n3.191630 3.191630 0.000000\nLi In Pt\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1218883",
"created_at": "2022-09-04T14:39:06.719864Z",
"structure_string": "Sr2 Ce1 Eu1 Cu2 Ru1 O10\n1.0\n2.757917 2.754192 0.000000\n-2.757917 2.754192 0.000000\n0.000000 2.744289 14.470642\nSr Ce Eu Cu Ru O\n2 1 1 2 1 10\ndirect\n0.575212 0.575212 0.841196 Sr\n0.417173 0.417173 0.152500 Sr\n0.293366 0.293366 0.412160 Ce\n0.704135 0.704135 0.590787 Eu\n0.141137 0.141137 0.713880 Cu\n0.854858 0.854858 0.286073 Cu\n0.972774 0.972774 0.000318 Ru\n0.062765 0.062765 0.866099 O\n0.926074 0.926074 0.136416 O\n0.645883 0.146563 0.704518 O\n0.146563 0.645883 0.704518 O\n0.348206 0.848898 0.299535 O\n0.848898 0.348206 0.299535 O\n0.752719 0.252706 0.494105 O\n0.252706 0.752719 0.494105 O\n0.474413 0.954117 0.002127 O\n0.954117 0.474413 0.002127 O\n",
"nsites": 17,
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"volume_molar": 7.787448369763778,
"formula_full": "Sr2 Ce1 Eu1 Cu2 Ru1 O10",
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{
"id": "mp-1221567",
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"structure_string": "Mn1 Pt2\n1.0\n1.429202 -2.475451 0.000000\n1.429202 2.475451 0.000000\n0.000000 0.000000 6.532504\nMn Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.683794 Pt\n0.666667 0.333333 0.316206 Pt\n",
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"spacegroup": 164
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{
"id": "mp-766957",
"created_at": "2022-09-04T14:39:06.658480Z",
"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
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"volume": 761.2910898958154,
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"formula_full": "Fe4 B4 P8 H20 N4 O36",
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{
"id": "mp-1214673",
"created_at": "2022-09-04T14:39:06.662251Z",
"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
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{
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"structure_string": "Sr4 Y2 V2 Cu4 O14\n1.0\n-2.791870 2.828541 11.996219\n2.791870 -2.828541 11.996219\n2.791870 2.828541 -11.996219\nSr Y V Cu O\n4 2 2 4 14\ndirect\n0.163976 0.655044 0.531374 Sr\n0.836024 0.367398 0.491068 Sr\n0.623670 0.155044 0.491068 Sr\n0.376330 0.867398 0.531374 Sr\n0.500000 0.015524 0.515524 Y\n0.000000 0.515524 0.515524 Y\n0.826584 0.718645 0.045228 V\n0.173416 0.218645 0.892061 V\n0.065121 0.080360 0.013206 Cu\n0.934879 0.948085 0.015240 Cu\n0.567154 0.580360 0.015240 Cu\n0.432846 0.448085 0.013206 Cu\n0.128078 0.872760 0.500838 O\n0.871922 0.372760 0.744682 O\n0.308839 0.822336 0.005185 O\n0.691161 0.696347 0.513497 O\n0.317151 0.322336 0.513497 O\n0.682849 0.196347 0.005185 O\n0.818888 0.332549 0.022915 O\n0.181112 0.204027 0.513661 O\n0.809634 0.832549 0.513661 O\n0.190366 0.704027 0.022915 O\n0.642433 0.718776 0.997610 O\n0.357567 0.355178 0.076343 O\n0.221165 0.218776 0.076343 O\n0.778835 0.855178 0.997610 O\n",
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{
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"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
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{
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"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
"id": "mp-27252",
"created_at": "2022-09-04T14:39:06.673206Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"I"
],
"chemical_system": "Cd-I-Tl",
"density": 5.955839094947377,
"density_atomic": 0.025710756219511136,
"volume": 777.8845487563913,
"volume_molar": 23.422651238200363,
"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
"energy": -48.145107450000005,
"energy_per_atom": -2.4072553725000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.59710745,
"band_gap": 2.1776000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.061000Z",
"spacegroup": 62
},
{
"id": "mp-1179935",
"created_at": "2022-09-04T14:39:06.674056Z",
"structure_string": "Rb8 Ce2 H24 C6 O34\n1.0\n8.873841 -0.126719 3.022734\n0.774549 10.684464 5.215428\n-0.646342 0.933870 11.742379\nRb Ce H C O\n8 2 24 6 34\ndirect\n0.275329 0.651873 0.079381 Rb\n0.724671 0.348127 0.920619 Rb\n0.288513 0.967685 0.567902 Rb\n0.711487 0.032315 0.432098 Rb\n0.147326 0.920874 0.251462 Rb\n0.852674 0.079126 0.748538 Rb\n0.731397 0.486856 0.305574 Rb\n0.268603 0.513144 0.694426 Rb\n0.882660 0.614343 0.542331 Ce\n0.117340 0.385657 0.457669 Ce\n0.533876 0.731576 0.109237 H\n0.517690 0.953963 0.262408 H\n0.496464 0.830242 0.800167 H\n0.692860 0.598238 0.973601 H\n0.307140 0.401762 0.026399 H\n0.948167 0.705280 0.036986 H\n0.482310 0.046037 0.737592 H\n0.209302 0.987652 0.919983 H\n0.959922 0.505958 0.743289 H\n0.546491 0.746509 0.160429 H\n0.074077 0.898615 0.984020 H\n0.967427 0.792653 0.878853 H\n0.429891 0.706268 0.435561 H\n0.570109 0.293732 0.564439 H\n0.736152 0.808459 0.743865 H\n0.925923 0.101385 0.015980 H\n0.051833 0.294720 0.963014 H\n0.032573 0.207347 0.121147 H\n0.466124 0.268424 0.890763 H\n0.263848 0.191541 0.256135 H\n0.790698 0.012348 0.080017 H\n0.040079 0.494042 0.256711 H\n0.453509 0.253491 0.839571 H\n0.503536 0.169758 0.199833 H\n0.047697 0.206012 0.345410 C\n0.444084 0.321607 0.321712 C\n0.952303 0.793988 0.654590 C\n0.242668 0.195460 0.685602 C\n0.757332 0.804540 0.314398 C\n0.555916 0.678393 0.678288 C\n0.689551 0.891356 0.223019 O\n0.808491 0.762840 0.693613 O\n0.997552 0.850012 0.704145 O\n0.191509 0.237160 0.306387 O\n0.913398 0.382484 0.635786 O\n0.002448 0.149988 0.295855 O\n0.632492 0.572589 0.687626 O\n0.417886 0.986979 0.297908 O\n0.534940 0.345620 0.198097 O\n0.582114 0.013021 0.702092 O\n0.047593 0.205438 0.035336 O\n0.852424 0.834143 0.358150 O\n0.310449 0.108644 0.776981 O\n0.406112 0.125346 0.195228 O\n0.263436 0.319133 0.628227 O\n0.556463 0.787226 0.578514 O\n0.029856 0.761544 0.566995 O\n0.147576 0.165857 0.641850 O\n0.086602 0.617516 0.364214 O\n0.841823 0.083035 0.994434 O\n0.443537 0.212774 0.421486 O\n0.139473 0.559726 0.488882 O\n0.860527 0.440274 0.511118 O\n0.611231 0.226257 0.196931 O\n0.736564 0.680867 0.371773 O\n0.158177 0.916965 0.005566 O\n0.465060 0.654380 0.801903 O\n0.434250 0.989066 0.022932 O\n0.565750 0.010934 0.977068 O\n0.593888 0.874654 0.804772 O\n0.388769 0.773743 0.803069 O\n0.367508 0.427411 0.312374 O\n0.970144 0.238456 0.433005 O\n0.952407 0.794562 0.964664 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"H",
"C",
"O"
],
"chemical_system": "C-Ce-H-O-Rb",
"density": 2.4333155312308072,
"density_atomic": 0.06759587074718564,
"volume": 1094.7414269839996,
"volume_molar": 8.909036444730956,
"formula_full": "Rb8 Ce2 H24 C6 O34",
"formula_reduced": "Rb4CeH12C3O17",
"formula_anonymous": "AB3C4D12E17",
"energy": -421.15403977,
"energy_per_atom": -5.691270807702702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.79603977,
"band_gap": 0.7484000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.930000Z",
"spacegroup": 2
}
]
}