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{
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{
"id": "mp-1008734",
"created_at": "2022-09-04T14:40:26.757212Z",
"structure_string": "Th1 H2\n1.0\n0.000000 2.744334 2.744334\n2.744334 0.000000 2.744334\n2.744334 2.744334 0.000000\nTh H\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "mp-1196628",
"created_at": "2022-09-04T14:40:26.726045Z",
"structure_string": "Ca6 Si2 C2 S2 O48\n1.0\n9.917630 0.000000 0.000000\n0.000000 10.044979 0.000000\n0.000000 5.021462 8.702810\nCa Si C S O\n6 2 2 2 48\ndirect\n0.758108 0.792760 0.995314 Ca\n0.757441 0.211862 0.792584 Ca\n0.757300 0.995968 0.211688 Ca\n0.258108 0.207240 0.004686 Ca\n0.257441 0.788138 0.207416 Ca\n0.257300 0.004032 0.788312 Ca\n0.485952 0.999719 0.999892 Si\n0.985952 0.000281 0.000108 Si\n0.019614 0.667208 0.666458 C\n0.519614 0.332792 0.333542 C\n0.473976 0.667566 0.665887 S\n0.973976 0.332434 0.334113 S\n0.651952 0.999830 0.999857 O\n0.151952 0.000170 0.000143 O\n0.420554 0.866630 0.968780 O\n0.420943 0.164263 0.867038 O\n0.420926 0.968593 0.164286 O\n0.920554 0.133370 0.031220 O\n0.920943 0.835737 0.132962 O\n0.920926 0.031407 0.835714 O\n0.528863 0.614423 0.825747 O\n0.527886 0.560654 0.613082 O\n0.527423 0.826924 0.559438 O\n0.028863 0.385577 0.174253 O\n0.027886 0.439346 0.386918 O\n0.027423 0.173076 0.440562 O\n0.018717 0.548402 0.802006 O\n0.018760 0.650294 0.547922 O\n0.019411 0.802588 0.649734 O\n0.518717 0.451598 0.197994 O\n0.518760 0.349706 0.452078 O\n0.519411 0.197412 0.350266 O\n0.328027 0.665493 0.668288 O\n0.828027 0.334507 0.331712 O\n0.707258 0.660457 0.673043 O\n0.207258 0.339543 0.326957 O\n0.974267 0.683817 0.002694 O\n0.973603 0.310971 0.685505 O\n0.973634 0.003115 0.312082 O\n0.474267 0.316183 0.997306 O\n0.473603 0.689029 0.314495 O\n0.473634 0.996885 0.687918 O\n0.249843 0.602371 0.998073 O\n0.249082 0.399159 0.603644 O\n0.249830 0.997576 0.399760 O\n0.749843 0.397629 0.001927 O\n0.749082 0.600841 0.396356 O\n0.749830 0.002424 0.600240 O\n0.765704 0.870887 0.725146 O\n0.766655 0.404360 0.870152 O\n0.764702 0.725868 0.402576 O\n0.265704 0.129113 0.274854 O\n0.266655 0.595640 0.129848 O\n0.264702 0.274132 0.597424 O\n0.700344 0.113151 0.614928 O\n0.699022 0.272365 0.111527 O\n0.700202 0.614813 0.271224 O\n0.200344 0.886849 0.385072 O\n0.199022 0.727635 0.888473 O\n0.200202 0.385187 0.728776 O\n",
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"formula_full": "Ca6 Si2 C2 S2 O48",
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"spacegroup": 4
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{
"id": "mp-1190543",
"created_at": "2022-09-04T14:40:26.683321Z",
"structure_string": "Rb4 Se4 O14\n1.0\n4.030868 6.769287 0.000000\n-4.030868 6.769287 0.000000\n0.000000 0.519412 7.971128\nRb Se O\n4 4 14\ndirect\n0.793941 0.496780 0.640859 Rb\n0.503220 0.206059 0.859141 Rb\n0.206059 0.503220 0.359141 Rb\n0.496780 0.793941 0.140859 Rb\n0.281383 0.925325 0.636804 Se\n0.074675 0.718617 0.863196 Se\n0.718617 0.074675 0.363196 Se\n0.925325 0.281383 0.136804 Se\n0.345780 0.766313 0.488504 O\n0.233687 0.654220 0.011496 O\n0.654220 0.233687 0.511496 O\n0.766313 0.345780 0.988504 O\n0.450544 0.858869 0.775802 O\n0.141131 0.549456 0.724198 O\n0.549456 0.141131 0.224198 O\n0.858869 0.450544 0.275802 O\n0.189711 0.152503 0.572472 O\n0.847497 0.810289 0.927528 O\n0.810289 0.847497 0.427528 O\n0.152503 0.189711 0.072472 O\n0.067661 0.932339 0.750000 O\n0.932339 0.067661 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:40:26.728954Z",
"structure_string": "U4 Mn4 Al4\n1.0\n2.640436 -4.635619 0.000000\n2.640436 4.635619 0.000000\n0.000000 0.000000 8.171927\nU Mn Al\n4 4 4\ndirect\n0.331117 0.668883 0.194614 U\n0.672520 0.327480 0.337329 U\n0.672520 0.327480 0.662671 U\n0.331117 0.668883 0.805386 U\n0.827771 0.172229 0.000000 Mn\n0.173788 0.345695 0.500000 Mn\n0.654305 0.826212 0.500000 Mn\n0.169620 0.830380 0.500000 Mn\n0.997190 0.002810 0.258804 Al\n0.997190 0.002810 0.741196 Al\n0.829528 0.659698 0.000000 Al\n0.340302 0.170472 0.000000 Al\n",
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{
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{
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"structure_string": "Li4 Fe1 P6 O18\n1.0\n7.323672 0.000000 0.000000\n-2.999288 6.933318 0.000000\n-1.264845 -2.936301 6.916723\nLi Fe P O\n4 1 6 18\ndirect\n0.240214 0.081545 0.877089 Li\n0.622619 0.436359 0.844847 Li\n0.474889 0.004419 0.548339 Li\n0.369645 0.554509 0.140450 Li\n0.785914 0.933949 0.146629 Fe\n0.986169 0.312545 0.778750 P\n0.329783 0.678364 0.782071 P\n0.208151 0.266912 0.499620 P\n0.776323 0.724551 0.489783 P\n0.675711 0.324395 0.206498 P\n0.026944 0.694991 0.237935 P\n0.119579 0.285384 0.930524 O\n0.492744 0.676285 0.933687 O\n0.102731 0.559018 0.806643 O\n0.759269 0.249701 0.752250 O\n0.368015 0.225122 0.607675 O\n0.002647 0.201696 0.570312 O\n0.355771 0.879355 0.768260 O\n0.821385 0.813069 0.701175 O\n0.300848 0.519805 0.570143 O\n0.690127 0.469661 0.416302 O\n0.120105 0.167736 0.283330 O\n0.655567 0.121763 0.214467 O\n0.999913 0.795628 0.443373 O\n0.638191 0.765429 0.351491 O\n0.254465 0.762687 0.268865 O\n0.908573 0.447885 0.195468 O\n0.515814 0.322845 0.053082 O\n0.897892 0.724390 0.080940 O\n",
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{
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"structure_string": "K10 Ba2 Nb2 As8\n1.0\n9.145592 5.213364 0.000000\n-9.145592 5.213364 0.000000\n0.000000 0.176606 8.190536\nK Ba Nb As\n10 2 2 8\ndirect\n0.465990 0.525226 0.609024 K\n0.059062 0.526055 0.609816 K\n0.525226 0.465990 0.109024 K\n0.526055 0.059062 0.109816 K\n0.864903 0.145859 0.786861 K\n0.287739 0.152353 0.801401 K\n0.853535 0.713259 0.778966 K\n0.145859 0.864903 0.286861 K\n0.713259 0.853535 0.278966 K\n0.152353 0.287739 0.301401 K\n0.466352 0.936044 0.605699 Ba\n0.936044 0.466352 0.105699 Ba\n0.668470 0.334932 0.501694 Nb\n0.334932 0.668470 0.001694 Nb\n0.675105 0.332443 0.809506 As\n0.332443 0.675105 0.309506 As\n0.200920 0.796460 0.898800 As\n0.595176 0.802848 0.890524 As\n0.194552 0.402717 0.914909 As\n0.796460 0.200920 0.398800 As\n0.402717 0.194552 0.414909 As\n0.802848 0.595176 0.390524 As\n",
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{
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"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.176708 5.176708\n5.176708 0.000000 5.176708\n5.176708 5.176708 0.000000\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741924 0.258076 0.258076 Cl\n0.258076 0.258076 0.741924 Cl\n0.258076 0.741924 0.741924 Cl\n0.258076 0.741924 0.258076 Cl\n0.741924 0.258076 0.741924 Cl\n0.741924 0.741924 0.258076 Cl\n",
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{
"id": "mp-1185249",
"created_at": "2022-09-04T14:40:26.762841Z",
"structure_string": "Li1 U1\n1.0\n2.845564 0.000041 0.000000\n-1.422746 2.464348 0.000000\n0.000000 -0.000001 5.626599\nLi U\n1 1\ndirect\n0.666663 0.333338 0.750000 Li\n0.333336 0.666663 0.250000 U\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Li",
"U"
],
"chemical_system": "Li-U",
"density": 10.309601263736626,
"density_atomic": 0.050688568249995604,
"volume": 39.456628369063736,
"volume_molar": 11.880668497675552,
"formula_full": "Li1 U1",
"formula_reduced": "LiU",
"formula_anonymous": "AB",
"energy": -12.51961306,
"energy_per_atom": -6.25980653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.51961306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0455802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.840000Z",
"spacegroup": 187
},
{
"id": "mp-1235178",
"created_at": "2022-09-04T14:40:26.797107Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.791778 -0.027085 -4.649891\n0.017199 4.621334 0.036264\n7.885239 0.070826 4.862207\nLi Cu O F\n1 6 1 11\ndirect\n0.639391 0.754431 0.461590 Li\n0.001309 0.009752 0.995594 Cu\n0.472637 0.577424 0.046706 Cu\n0.342169 0.986147 0.293473 Cu\n0.840782 0.449890 0.286430 Cu\n0.164030 0.522422 0.687541 Cu\n0.659909 0.008662 0.708654 Cu\n0.552061 0.670872 0.244026 O\n0.283039 0.219172 0.077596 F\n0.052924 0.774043 0.228911 F\n0.795404 0.281948 0.078349 F\n0.123368 0.266184 0.378684 F\n0.625214 0.161916 0.395885 F\n0.391974 0.802198 0.602601 F\n0.878125 0.729954 0.610256 F\n0.443247 0.310855 0.756490 F\n0.205531 0.727948 0.909210 F\n0.949651 0.228730 0.761931 F\n0.704236 0.809118 0.929196 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Li-O",
"density": 4.386016342902994,
"density_atomic": 0.08184147122027212,
"volume": 232.15613938393747,
"volume_molar": 7.358299735096058,
"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
"energy": -85.92014018000002,
"energy_per_atom": -4.522112641052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.15114018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0018499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.757000Z",
"spacegroup": 1
}
]
}