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{
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"results": [
{
"id": "mp-1520747",
"created_at": "2022-09-04T14:46:40.594309Z",
"structure_string": "K1 Pr1 Fe4 O12\n1.0\n0.000000 3.855167 3.842645\n0.000000 -3.855167 3.842645\n7.725952 0.000000 0.000000\nK Pr Fe O\n1 1 4 12\ndirect\n0.001503 0.001503 0.000000 K\n0.499410 0.499410 0.500000 Pr\n0.499383 0.000223 0.754505 Fe\n0.499383 0.000223 0.245495 Fe\n0.000223 0.499383 0.245495 Fe\n0.000223 0.499383 0.754505 Fe\n0.729162 0.270046 0.739291 O\n0.270046 0.729162 0.739291 O\n0.270046 0.729162 0.260709 O\n0.729162 0.270046 0.260709 O\n0.751432 0.751432 0.751018 O\n0.248312 0.248312 0.721417 O\n0.248312 0.248312 0.278583 O\n0.751432 0.751432 0.248982 O\n0.492910 0.013645 0.000000 O\n0.514339 0.979877 0.500000 O\n0.013645 0.492910 -0.000000 O\n0.979877 0.514339 0.500000 O\n",
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{
"id": "mp-849416",
"created_at": "2022-09-04T14:46:28.997951Z",
"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.021022 0.000000 0.000000\n-1.565722 5.274239 0.000000\n-1.729753 -2.210359 7.120446\nLi Fe Cu O\n4 2 3 10\ndirect\n0.217948 0.904324 0.397915 Li\n0.393637 0.294467 0.771536 Li\n0.606363 0.705533 0.228464 Li\n0.782052 0.095676 0.602085 Li\n0.094069 0.678119 0.686846 Fe\n0.905931 0.321881 0.313154 Fe\n0.000000 0.500000 0.000000 Cu\n0.696089 0.891478 0.902135 Cu\n0.303911 0.108522 0.097865 Cu\n0.050973 0.053106 0.854360 O\n0.337964 0.657799 0.916470 O\n0.112726 0.309448 0.537530 O\n0.449791 0.915454 0.685171 O\n0.211728 0.518987 0.236745 O\n0.788272 0.481013 0.763255 O\n0.550209 0.084546 0.314829 O\n0.887274 0.690552 0.462470 O\n0.662036 0.342201 0.083530 O\n0.949027 0.946894 0.145640 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Cu-Fe-Li-O",
"density": 4.315809500180191,
"density_atomic": 0.10076146511751603,
"volume": 188.56414977532026,
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"formula_full": "Li4 Fe2 Cu3 O10",
"formula_reduced": "Li4Fe2Cu3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -113.97096053,
"energy_per_atom": -5.998471606842105,
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"energy_uncorrected": -102.58896052999998,
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"updated_at": "2021-11-28T01:37:37.599000Z",
"spacegroup": 2
},
{
"id": "mp-1198094",
"created_at": "2022-09-04T14:46:39.845648Z",
"structure_string": "Cs8 U2 Ge16 O40\n1.0\n12.546385 0.000000 0.000000\n0.000000 7.546919 0.000000\n0.000000 7.503635 12.407845\nCs U Ge O\n8 2 16 40\ndirect\n0.423691 0.333361 0.166415 Cs\n0.076309 0.333361 0.666415 Cs\n0.576309 0.666639 0.833585 Cs\n0.923691 0.666639 0.333585 Cs\n0.440795 0.308916 0.678054 Cs\n0.059205 0.308916 0.178054 Cs\n0.559205 0.691084 0.321946 Cs\n0.940795 0.691084 0.821946 Cs\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.108273 0.963980 0.502803 Ge\n0.391727 0.963980 0.002803 Ge\n0.891727 0.036020 0.497197 Ge\n0.608273 0.036020 0.997197 Ge\n0.735070 0.644363 0.573559 Ge\n0.764930 0.644363 0.073559 Ge\n0.264930 0.355637 0.426441 Ge\n0.235070 0.355637 0.926441 Ge\n0.270833 0.797105 0.399596 Ge\n0.229167 0.797105 0.899596 Ge\n0.729167 0.202895 0.600404 Ge\n0.770833 0.202895 0.100404 Ge\n0.277264 0.751120 0.695230 Ge\n0.222736 0.751120 0.195230 Ge\n0.722736 0.248880 0.304770 Ge\n0.777264 0.248880 0.804770 Ge\n0.199910 0.739288 0.597458 O\n0.300090 0.739288 0.097458 O\n0.800090 0.260712 0.402542 O\n0.699910 0.260712 0.902542 O\n0.810714 0.857257 0.477113 O\n0.689286 0.857257 0.977113 O\n0.189286 0.142743 0.522887 O\n0.310714 0.142743 0.022887 O\n0.152358 0.934963 0.389670 O\n0.347642 0.934963 0.889670 O\n0.847642 0.065037 0.610330 O\n0.652358 0.065037 0.110330 O\n0.994371 0.831861 0.587107 O\n0.505629 0.831861 0.087107 O\n0.005629 0.168139 0.412893 O\n0.494371 0.168139 0.912893 O\n0.295997 0.477700 0.796106 O\n0.204003 0.477700 0.296106 O\n0.704003 0.522300 0.203894 O\n0.795997 0.522300 0.703894 O\n0.750300 0.476938 0.519790 O\n0.749700 0.476938 0.019790 O\n0.249700 0.523062 0.480210 O\n0.250300 0.523062 0.980210 O\n0.600864 0.703982 0.575321 O\n0.899136 0.703982 0.075321 O\n0.399136 0.296018 0.424679 O\n0.100864 0.296018 0.924679 O\n0.205227 0.856468 0.763454 O\n0.294773 0.856468 0.263454 O\n0.794773 0.143532 0.236546 O\n0.705227 0.143532 0.736546 O\n0.390977 0.870337 0.430531 O\n0.109023 0.870337 0.930531 O\n0.609023 0.129663 0.569469 O\n0.890977 0.129663 0.069469 O\n0.404668 0.858403 0.654077 O\n0.095332 0.858403 0.154077 O\n0.595332 0.141597 0.345923 O\n0.904668 0.141597 0.845923 O\n",
"nsites": 66,
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"elements": [
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"U",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-O-U",
"density": 4.722893694653027,
"density_atomic": 0.05617709493416652,
"volume": 1174.8560525841513,
"volume_molar": 10.71992200212079,
"formula_full": "Cs8 U2 Ge16 O40",
"formula_reduced": "Cs4U(Ge2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -454.54723507,
"energy_per_atom": -6.8870793192424244,
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"updated_at": "2021-11-28T01:37:48.274000Z",
"spacegroup": 14
},
{
"id": "mp-38856",
"created_at": "2022-09-04T14:46:34.571699Z",
"structure_string": "Mn4 Fe2 O8\n1.0\n5.247486 -0.118424 3.083414\n1.637511 4.986852 3.083414\n0.000000 0.000000 6.166829\nMn Fe O\n4 2 8\ndirect\n0.004652 0.004652 0.995348 Mn\n0.245348 0.245348 0.254652 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.387614 0.387614 0.380397 O\n0.387614 0.387614 0.844375 O\n0.383514 0.833163 0.391662 O\n0.416837 0.866486 0.858338 O\n0.833163 0.383514 0.391662 O\n0.866486 0.416837 0.858338 O\n0.862386 0.862386 0.405625 O\n0.862386 0.862386 0.869603 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Mn-O",
"density": 4.692770188991876,
"density_atomic": 0.08611561318560967,
"volume": 162.57214553910262,
"volume_molar": 6.993088172083444,
"formula_full": "Mn4 Fe2 O8",
"formula_reduced": "Mn2FeO4",
"formula_anonymous": "AB2C4",
"energy": -119.55630087,
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"spacegroup": 74
},
{
"id": "mp-1100686",
"created_at": "2022-09-04T14:46:34.674911Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.992677 0.077484 -0.621359\n0.116061 5.666253 1.639139\n-0.420495 0.102545 10.292652\nLi Mn Co O\n9 2 5 16\ndirect\n0.243828 0.619618 0.241349 Li\n0.755364 0.376883 0.758956 Li\n0.243828 0.139033 0.241349 Li\n0.761101 0.381645 0.236711 Li\n0.252947 0.121737 0.756526 Li\n0.743525 0.878545 0.242910 Li\n0.755364 0.864161 0.758956 Li\n0.246061 0.619077 0.761846 Li\n0.998865 0.499833 0.000334 Li\n0.999539 0.000317 0.999367 Mn\n0.498789 0.748953 0.502095 Mn\n0.499742 0.252031 0.495938 Co\n0.997380 0.494490 0.500239 Co\n0.498838 0.259102 0.000361 Co\n0.997380 0.005272 0.500239 Co\n0.498838 0.740537 0.000361 Co\n0.863021 0.712967 0.111592 O\n0.380788 0.452850 0.612261 O\n0.863021 0.175440 0.111592 O\n0.395836 0.439771 0.120457 O\n0.889814 0.193164 0.613671 O\n0.353899 0.943856 0.112288 O\n0.380788 0.934889 0.612261 O\n0.858323 0.693049 0.613901 O\n0.619659 0.571652 0.387500 O\n0.137489 0.288315 0.888398 O\n0.619659 0.040848 0.387500 O\n0.118802 0.309544 0.380913 O\n0.646197 0.057547 0.884907 O\n0.136480 0.803377 0.393247 O\n0.137489 0.823287 0.888398 O\n0.607344 0.558211 0.883578 O\n",
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],
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"density": 4.158491931712883,
"density_atomic": 0.11084026789131275,
"volume": 288.7037410571618,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.74255213,
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"updated_at": "2021-11-28T01:37:34.498000Z",
"spacegroup": 8
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{
"id": "mp-1195902",
"created_at": "2022-09-04T14:46:32.098480Z",
"structure_string": "H24 Pb4 C8 S8 O28\n1.0\n9.444102 0.000000 0.000000\n4.199911 9.257479 0.000000\n1.038013 1.687820 10.418602\nH Pb C S O\n24 4 8 8 28\ndirect\n0.841417 0.135941 0.247093 H\n0.158583 0.864059 0.752907 H\n0.968482 0.045282 0.121573 H\n0.031518 0.954718 0.878427 H\n0.902409 0.240202 0.114146 H\n0.097591 0.759798 0.885854 H\n0.886225 0.783768 0.137530 H\n0.113775 0.216232 0.862470 H\n0.892113 0.617587 0.236278 H\n0.107887 0.382413 0.763722 H\n0.010013 0.608895 0.089883 H\n0.989987 0.391105 0.910117 H\n0.973834 0.882543 0.423212 H\n0.026166 0.117457 0.576788 H\n0.075107 0.845630 0.271888 H\n0.924893 0.154370 0.728112 H\n0.091063 0.696084 0.397982 H\n0.908937 0.303916 0.602018 H\n0.084850 0.230715 0.390348 H\n0.915150 0.769285 0.609652 H\n0.998147 0.425054 0.391614 H\n0.001853 0.574946 0.608386 H\n0.094194 0.353592 0.247948 H\n0.905806 0.646408 0.752052 H\n0.474303 0.554780 0.194211 Pb\n0.525697 0.445220 0.805789 Pb\n0.445104 0.997151 0.227979 Pb\n0.554896 0.002849 0.772021 Pb\n0.872744 0.145427 0.144544 C\n0.127256 0.854573 0.855456 C\n0.900670 0.671074 0.138081 C\n0.099330 0.328926 0.861919 C\n0.077742 0.810025 0.375898 C\n0.922258 0.189975 0.624102 C\n0.093291 0.335013 0.353029 C\n0.906709 0.664987 0.646971 C\n0.708224 0.174490 0.057904 S\n0.291776 0.825510 0.942096 S\n0.744376 0.678729 0.052616 S\n0.255624 0.321271 0.947384 S\n0.243956 0.820407 0.430148 S\n0.756044 0.179593 0.569852 S\n0.272879 0.324490 0.401021 S\n0.727121 0.675510 0.598979 S\n0.710726 0.455251 0.332231 O\n0.289274 0.544749 0.667769 O\n0.582604 0.314622 0.083049 O\n0.417396 0.685378 0.916951 O\n0.599660 0.749866 0.130302 O\n0.400340 0.250134 0.869698 O\n0.381438 0.728375 0.359125 O\n0.618562 0.271625 0.640875 O\n0.284089 0.462988 0.339620 O\n0.715911 0.537012 0.660380 O\n0.254270 0.233860 0.074129 O\n0.745730 0.766140 0.925871 O\n0.667314 0.047092 0.105050 O\n0.332686 0.952908 0.894950 O\n0.677342 0.915682 0.364662 O\n0.322658 0.084318 0.635338 O\n0.220891 0.975860 0.398797 O\n0.779109 0.024140 0.601203 O\n0.754392 0.181017 0.920347 O\n0.245608 0.818983 0.079653 O\n0.766411 0.527369 0.047410 O\n0.233589 0.472631 0.952590 O\n0.253013 0.772917 0.571054 O\n0.746987 0.227083 0.428946 O\n0.397915 0.194296 0.358745 O\n0.602085 0.805704 0.641255 O\n0.265306 0.316277 0.543172 O\n0.734694 0.683723 0.456828 O\n",
"nsites": 72,
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"elements": [
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"C",
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],
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"volume_molar": 7.618706764672105,
"formula_full": "H24 Pb4 C8 S8 O28",
"formula_reduced": "H6PbC2S2O7",
"formula_anonymous": "AB2C2D6E7",
"energy": -404.96635974,
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"updated_at": "2021-11-28T01:37:33.320000Z",
"spacegroup": 2
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{
"id": "mp-1222498",
"created_at": "2022-09-04T14:46:40.359212Z",
"structure_string": "Lu4 Fe1 S7\n1.0\n0.000000 -3.690734 0.000000\n-5.886325 -1.845367 1.578426\n-0.117254 0.000000 -11.210619\nLu Fe S\n4 1 7\ndirect\n0.694171 0.611658 0.204898 Lu\n0.305667 0.388666 0.802227 Lu\n0.999573 0.000855 0.005573 Lu\n0.112896 0.774207 0.565451 Lu\n0.888258 0.223484 0.424084 Fe\n0.744669 0.510662 0.639056 S\n0.267537 0.464927 0.354159 S\n0.338811 0.322379 0.051355 S\n0.659664 0.680672 0.948601 S\n0.033318 0.933364 0.225409 S\n0.963504 0.072993 0.784032 S\n0.491932 0.016135 0.495154 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.664179773377796,
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"volume": 244.23219528578568,
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"formula_full": "Lu4 Fe1 S7",
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{
"id": "mp-1174185",
"created_at": "2022-09-04T14:46:40.448740Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.549996 -0.003428 -1.322231\n0.824116 19.576756 -1.485340\n-0.037897 0.050818 3.066294\nLi Mn Co O\n4 3 1 8\ndirect\n0.253011 0.122841 0.629010 Li\n0.747350 0.877158 0.371200 Li\n0.750907 0.374132 0.875819 Li\n0.249357 0.625872 0.124297 Li\n0.999207 0.500026 0.499335 Mn\n0.503182 0.249017 0.255394 Mn\n0.497040 0.750971 0.744706 Mn\n0.000173 0.000006 0.000100 Co\n0.635502 0.056800 0.335991 O\n0.364866 0.943198 0.664226 O\n0.109803 0.307337 0.525860 O\n0.890486 0.692640 0.474315 O\n0.607483 0.557952 0.772878 O\n0.391324 0.442053 0.226668 O\n0.105298 0.808563 0.017417 O\n0.895011 0.191431 0.982784 O\n",
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"formula_full": "Li4 Mn3 Co1 O8",
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