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{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
"structure_string": "Cr8 Cu8 H144 N48 Cl40\n1.0\n13.779177 0.000000 7.955412\n4.593059 12.991133 7.955412\n0.000000 0.000000 15.910823\nH N Cl Cr Cu\n144 48 40 8 8\ndirect\n0.999238 0.926746 0.190365 H\n0.573254 0.309635 0.116349 H\n0.116349 0.500762 0.573254 H\n0.573254 0.116349 0.500762 H\n0.309635 0.500762 0.116349 H\n0.309635 0.116349 0.573254 H\n0.116349 0.309635 0.500762 H\n0.190365 0.999238 0.926746 H\n0.926746 0.190365 0.999238 H\n0.383651 0.999238 0.190365 H\n0.926746 0.383651 0.190365 H\n0.383651 0.926746 0.999238 H\n0.190365 0.926746 0.383651 H\n0.999238 0.190365 0.383651 H\n0.999238 0.383651 0.926746 H\n0.116349 0.573254 0.309635 H\n0.500762 0.116349 0.309635 H\n0.500762 0.573254 0.116349 H\n0.573254 0.500762 0.309635 H\n0.309635 0.573254 0.500762 H\n0.500762 0.309635 0.573254 H\n0.190365 0.383651 0.999238 H\n0.383651 0.190365 0.926746 H\n0.926746 0.999238 0.383651 H\n0.000762 0.073254 0.809635 H\n0.426746 0.690365 0.883651 H\n0.883651 0.499238 0.426746 H\n0.426746 0.883651 0.499238 H\n0.690365 0.499238 0.883651 H\n0.690365 0.883651 0.426746 H\n0.883651 0.690365 0.499238 H\n0.809635 0.000762 0.073254 H\n0.073254 0.809635 0.000762 H\n0.616349 0.000762 0.809635 H\n0.073254 0.616349 0.809635 H\n0.616349 0.073254 0.000762 H\n0.809635 0.073254 0.616349 H\n0.000762 0.809635 0.616349 H\n0.000762 0.616349 0.073254 H\n0.883651 0.426746 0.690365 H\n0.499238 0.883651 0.690365 H\n0.499238 0.426746 0.883651 H\n0.426746 0.499238 0.690365 H\n0.690365 0.426746 0.499238 H\n0.499238 0.690365 0.426746 H\n0.809635 0.616349 0.000762 H\n0.616349 0.809635 0.073254 H\n0.073254 0.000762 0.616349 H\n0.879194 0.975795 0.193803 H\n0.524205 0.306197 0.048792 H\n0.048792 0.620806 0.524205 H\n0.524205 0.048792 0.620806 H\n0.306197 0.620806 0.048792 H\n0.306197 0.048792 0.524205 H\n0.048792 0.306197 0.620806 H\n0.193803 0.879194 0.975795 H\n0.975795 0.193803 0.879194 H\n0.451208 0.879194 0.193803 H\n0.975795 0.451208 0.193803 H\n0.451208 0.975795 0.879194 H\n0.193803 0.975795 0.451208 H\n0.879194 0.193803 0.451208 H\n0.879194 0.451208 0.975795 H\n0.048792 0.524205 0.306197 H\n0.620806 0.048792 0.306197 H\n0.620806 0.524205 0.048792 H\n0.524205 0.620806 0.306197 H\n0.306197 0.524205 0.620806 H\n0.620806 0.306197 0.524205 H\n0.193803 0.451208 0.879194 H\n0.451208 0.193803 0.975795 H\n0.975795 0.879194 0.451208 H\n0.120806 0.024205 0.806197 H\n0.475795 0.693803 0.951208 H\n0.951208 0.379194 0.475795 H\n0.475795 0.951208 0.379194 H\n0.693803 0.379194 0.951208 H\n0.693803 0.951208 0.475795 H\n0.951208 0.693803 0.379194 H\n0.806197 0.120806 0.024205 H\n0.024205 0.806197 0.120806 H\n0.548792 0.120806 0.806197 H\n0.024205 0.548792 0.806197 H\n0.548792 0.024205 0.120806 H\n0.806197 0.024205 0.548792 H\n0.120806 0.806197 0.548792 H\n0.120806 0.548792 0.024205 H\n0.951208 0.475795 0.693803 H\n0.379194 0.951208 0.693803 H\n0.379194 0.475795 0.951208 H\n0.475795 0.379194 0.693803 H\n0.693803 0.475795 0.379194 H\n0.379194 0.693803 0.475795 H\n0.806197 0.548792 0.120806 H\n0.548792 0.806197 0.024205 H\n0.024205 0.120806 0.548792 H\n0.938979 0.053209 0.163516 H\n0.446791 0.336484 0.155704 H\n0.155704 0.561021 0.446791 H\n0.446791 0.155704 0.561021 H\n0.336484 0.561021 0.155704 H\n0.336484 0.155704 0.446791 H\n0.155704 0.336484 0.561021 H\n0.163516 0.938979 0.053209 H\n0.053209 0.163516 0.938979 H\n0.344296 0.938979 0.163516 H\n0.053209 0.344296 0.163516 H\n0.344296 0.053209 0.938979 H\n0.163516 0.053209 0.344296 H\n0.938979 0.163516 0.344296 H\n0.938979 0.344296 0.053209 H\n0.155704 0.446791 0.336484 H\n0.561021 0.155704 0.336484 H\n0.561021 0.446791 0.155704 H\n0.446791 0.561021 0.336484 H\n0.336484 0.446791 0.561021 H\n0.561021 0.336484 0.446791 H\n0.163516 0.344296 0.938979 H\n0.344296 0.163516 0.053209 H\n0.053209 0.938979 0.344296 H\n0.061021 0.946791 0.836484 H\n0.553209 0.663516 0.844296 H\n0.844296 0.438979 0.553209 H\n0.553209 0.844296 0.438979 H\n0.663516 0.438979 0.844296 H\n0.663516 0.844296 0.553209 H\n0.844296 0.663516 0.438979 H\n0.836484 0.061021 0.946791 H\n0.946791 0.836484 0.061021 H\n0.655704 0.061021 0.836484 H\n0.946791 0.655704 0.836484 H\n0.655704 0.946791 0.061021 H\n0.836484 0.946791 0.655704 H\n0.061021 0.836484 0.655704 H\n0.061021 0.655704 0.946791 H\n0.844296 0.553209 0.663516 H\n0.438979 0.844296 0.663516 H\n0.438979 0.553209 0.844296 H\n0.553209 0.438979 0.663516 H\n0.663516 0.553209 0.438979 H\n0.438979 0.663516 0.553209 H\n0.836484 0.655704 0.061021 H\n0.655704 0.836484 0.946791 H\n0.946791 0.061021 0.655704 H\n0.948488 0.989102 0.153822 N\n0.510898 0.346178 0.091412 N\n0.091412 0.551512 0.510898 N\n0.510898 0.091412 0.551512 N\n0.346178 0.551512 0.091412 N\n0.346178 0.091412 0.510898 N\n0.091412 0.346178 0.551512 N\n0.153822 0.948488 0.989102 N\n0.989102 0.153822 0.948488 N\n0.408588 0.948488 0.153822 N\n0.989102 0.408588 0.153822 N\n0.408588 0.989102 0.948488 N\n0.153822 0.989102 0.408588 N\n0.948488 0.153822 0.408588 N\n0.948488 0.408588 0.989102 N\n0.091412 0.510898 0.346178 N\n0.551512 0.091412 0.346178 N\n0.551512 0.510898 0.091412 N\n0.510898 0.551512 0.346178 N\n0.346178 0.510898 0.551512 N\n0.551512 0.346178 0.510898 N\n0.153822 0.408588 0.948488 N\n0.408588 0.153822 0.989102 N\n0.989102 0.948488 0.408588 N\n0.051512 0.010898 0.846178 N\n0.489102 0.653822 0.908588 N\n0.908588 0.448488 0.489102 N\n0.489102 0.908588 0.448488 N\n0.653822 0.448488 0.908588 N\n0.653822 0.908588 0.489102 N\n0.908588 0.653822 0.448488 N\n0.846178 0.051512 0.010898 N\n0.010898 0.846178 0.051512 N\n0.591412 0.051512 0.846178 N\n0.010898 0.591412 0.846178 N\n0.591412 0.010898 0.051512 N\n0.846178 0.010898 0.591412 N\n0.051512 0.846178 0.591412 N\n0.051512 0.591412 0.010898 N\n0.908588 0.489102 0.653822 N\n0.448488 0.908588 0.653822 N\n0.448488 0.489102 0.908588 N\n0.489102 0.448488 0.653822 N\n0.653822 0.489102 0.448488 N\n0.448488 0.653822 0.489102 N\n0.846178 0.591412 0.051512 N\n0.591412 0.846178 0.010898 N\n0.010898 0.051512 0.591412 N\n0.191061 0.191061 0.191061 Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Cu"
],
"chemical_system": "Cl-Cr-Cu-H-N",
"density": 1.8423090041908725,
"density_atomic": 0.08707404671059829,
"volume": 2848.1506185678913,
"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1253.24449542,
"energy_per_atom": -5.053405223467742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1211.35649542,
"band_gap": 0.5205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 32.0000036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
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{
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{
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"structure_string": "Ti8 Si40 O104\n1.0\n0.013032 -0.000000 -15.066876\n-10.042256 -10.743516 3.936797\n-10.042256 10.743516 3.936797\nTi Si O\n8 40 104\ndirect\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Ti\n0.484968 0.744863 0.995132 Ti\n0.015032 0.004868 0.255137 Ti\n0.515032 0.255137 0.004868 Ti\n0.984968 0.995132 0.744863 Ti\n0.250000 0.814182 0.185818 Si\n0.750000 0.185818 0.814182 Si\n0.385284 0.700191 0.773396 Si\n0.114716 0.226604 0.299809 Si\n0.614716 0.299809 0.226604 Si\n0.885284 0.773396 0.700191 Si\n0.392758 0.993071 0.778088 Si\n0.107242 0.221912 0.006929 Si\n0.607242 0.006929 0.221912 Si\n0.892758 0.778088 0.993071 Si\n0.393340 0.701924 0.173079 Si\n0.106660 0.826921 0.298076 Si\n0.606660 0.298076 0.826921 Si\n0.893340 0.173079 0.701924 Si\n0.400592 0.499215 0.174953 Si\n0.099408 0.825047 0.500785 Si\n0.599408 0.500785 0.825047 Si\n0.900592 0.174953 0.499215 Si\n0.592389 0.797854 0.824704 Si\n0.907611 0.175296 0.202146 Si\n0.407611 0.202146 0.175296 Si\n0.092389 0.824704 0.797854 Si\n0.599690 0.003454 0.826825 Si\n0.900310 0.173175 0.996546 Si\n0.400310 0.996546 0.173175 Si\n0.099690 0.826825 0.003454 Si\n0.600114 0.801226 0.219400 Si\n0.899886 0.780600 0.198774 Si\n0.399886 0.198774 0.780600 Si\n0.100114 0.219400 0.801226 Si\n0.607872 0.504139 0.224148 Si\n0.892128 0.775852 0.495861 Si\n0.392128 0.495861 0.775852 Si\n0.107872 0.224148 0.504139 Si\n0.740391 0.689043 0.811722 Si\n0.759609 0.188278 0.310957 Si\n0.259609 0.310957 0.188278 Si\n0.240391 0.811722 0.689043 Si\n0.750000 0.692629 0.307371 Si\n0.250000 0.307371 0.692629 Si\n0.299974 0.735355 0.707232 O\n0.200026 0.292768 0.264645 O\n0.700026 0.264645 0.292768 O\n0.799974 0.707232 0.735355 O\n0.391950 0.721066 0.880836 O\n0.108050 0.119164 0.278934 O\n0.608050 0.278934 0.119164 O\n0.891950 0.880836 0.721066 O\n0.487225 0.753694 0.754311 O\n0.012775 0.245689 0.246306 O\n0.512775 0.246306 0.245689 O\n0.987225 0.754311 0.753694 O\n0.363911 0.590940 0.750220 O\n0.136089 0.249780 0.409060 O\n0.636089 0.409060 0.249780 O\n0.863911 0.750220 0.590940 O\n0.311683 0.913795 0.709785 O\n0.188317 0.290215 0.086205 O\n0.688317 0.086205 0.290215 O\n0.811683 0.709785 0.913795 O\n0.400570 0.971531 0.884963 O\n0.099430 0.115037 0.028469 O\n0.599430 0.028469 0.115037 O\n0.900570 0.884963 0.971531 O\n0.495592 0.999700 0.757354 O\n0.004408 0.242646 0.000300 O\n0.504408 0.000300 0.242646 O\n0.995592 0.757354 0.999700 O\n0.396428 0.714219 0.066863 O\n0.103572 0.933137 0.285781 O\n0.603572 0.285781 0.933137 O\n0.896428 0.066863 0.714219 O\n0.495073 0.872746 0.014847 O\n0.004927 0.985153 0.127254 O\n0.504927 0.127254 0.985153 O\n0.995073 0.014847 0.872746 O\n0.502596 0.625525 0.984836 O\n0.997404 0.015164 0.374475 O\n0.497404 0.374475 0.015164 O\n0.002596 0.984836 0.625525 O\n0.405561 0.488482 0.069216 O\n0.094439 0.930784 0.511518 O\n0.594439 0.511518 0.930784 O\n0.905561 0.069216 0.488482 O\n0.373557 0.593847 0.191011 O\n0.126443 0.808989 0.406153 O\n0.626443 0.406153 0.808989 O\n0.873557 0.191011 0.593847 O\n0.505000 0.500479 0.243644 O\n0.995000 0.756356 0.499521 O\n0.495000 0.499521 0.756356 O\n0.005000 0.243644 0.500479 O\n0.320776 0.916550 0.201792 O\n0.179224 0.798208 0.083450 O\n0.679224 0.083450 0.798208 O\n0.820776 0.201792 0.916550 O\n0.310172 0.738572 0.197850 O\n0.189828 0.802150 0.261428 O\n0.689828 0.261428 0.802150 O\n0.810172 0.197850 0.738572 O\n0.588043 0.781103 0.930338 O\n0.911957 0.069662 0.218897 O\n0.411957 0.218897 0.069662 O\n0.088043 0.930338 0.781103 O\n0.592367 0.777010 0.111891 O\n0.907633 0.888109 0.222990 O\n0.407633 0.222990 0.888109 O\n0.092367 0.111891 0.777010 O\n0.596533 0.017872 0.932454 O\n0.903467 0.067546 0.982128 O\n0.403467 0.982128 0.067546 O\n0.096533 0.932454 0.017872 O\n0.600436 0.521431 0.116035 O\n0.899564 0.883965 0.478569 O\n0.399564 0.478569 0.883965 O\n0.100436 0.116035 0.521431 O\n0.626399 0.907555 0.816180 O\n0.873601 0.183820 0.092445 O\n0.373601 0.092445 0.183820 O\n0.126399 0.816180 0.907555 O\n0.668571 0.754185 0.795641 O\n0.831429 0.204359 0.245815 O\n0.331429 0.245815 0.204359 O\n0.168571 0.795641 0.754185 O\n0.496478 0.759309 0.239904 O\n0.003522 0.760096 0.240691 O\n0.503522 0.240691 0.760096 O\n0.996478 0.239904 0.759309 O\n0.635149 0.910995 0.242332 O\n0.864851 0.757668 0.089005 O\n0.364851 0.089005 0.757668 O\n0.135149 0.242332 0.910995 O\n0.677918 0.757548 0.285795 O\n0.822082 0.714205 0.242452 O\n0.322082 0.242452 0.714205 O\n0.177918 0.285795 0.757548 O\n0.690670 0.585997 0.288791 O\n0.809330 0.711209 0.414003 O\n0.309330 0.414003 0.711209 O\n0.190670 0.288791 0.585997 O\n0.680574 0.582732 0.800468 O\n0.819426 0.199532 0.417268 O\n0.319426 0.417268 0.199532 O\n0.180574 0.800468 0.582732 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 1.6198131975897074,
"density_atomic": 0.046769199824035705,
"volume": 3250.0021503870994,
"volume_molar": 12.876296328903816,
"formula_full": "Ti8 Si40 O104",
"formula_reduced": "TiSi5O13",
"formula_anonymous": "AB5C13",
"energy": -1250.02495396,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.971000Z",
"spacegroup": 15
},
{
"id": "mp-1099861",
"created_at": "2022-09-04T14:40:39.013432Z",
"structure_string": "La28 Sm4 Mn20 Fe12 O80\n1.0\n0.004062 -0.005156 11.175197\n11.867099 0.002105 0.002710\n-5.933492 15.874928 -5.596476\nLa Sm Mn Fe O\n28 4 20 12 80\ndirect\n0.299731 0.065928 0.110601 La\n0.305918 0.063641 0.609007 La\n0.299164 0.566091 0.610601 La\n0.799290 0.065043 0.610559 La\n0.801111 0.567981 0.109413 La\n0.802784 0.564868 0.609444 La\n0.191243 0.435381 0.390105 La\n0.190444 0.434647 0.891683 La\n0.191734 0.933229 0.387297 La\n0.193510 0.935443 0.890732 La\n0.695450 0.435282 0.389367 La\n0.686124 0.933857 0.389894 La\n0.692610 0.933056 0.890030 La\n0.047200 0.294309 0.110605 La\n0.052383 0.294361 0.611211 La\n0.052331 0.794292 0.610125 La\n0.554477 0.292658 0.109934 La\n0.553943 0.296114 0.612001 La\n0.547422 0.794787 0.111123 La\n0.550262 0.791149 0.608400 La\n0.443313 0.209423 0.389574 La\n0.446749 0.206592 0.890111 La\n0.437224 0.704650 0.387386 La\n0.443505 0.704250 0.890357 La\n0.939787 0.203809 0.388146 La\n0.935838 0.206687 0.889991 La\n0.940630 0.704980 0.389437 La\n0.943363 0.705035 0.890590 La\n0.295608 0.567124 0.108184 Sm\n0.799372 0.064972 0.107965 Sm\n0.689796 0.434728 0.892355 Sm\n0.049484 0.793211 0.108802 Sm\n0.003658 0.998612 0.499732 Mn\n0.254603 0.251859 0.001310 Mn\n0.254917 0.249864 0.499546 Mn\n0.753812 0.250248 0.500261 Mn\n0.105493 0.095981 0.247961 Mn\n0.109799 0.098702 0.750989 Mn\n0.108480 0.598005 0.247911 Mn\n0.109369 0.597094 0.750918 Mn\n0.610332 0.096400 0.248744 Mn\n0.609669 0.097120 0.750445 Mn\n0.604689 0.597646 0.248163 Mn\n0.609864 0.596602 0.751037 Mn\n0.357717 0.403986 0.248278 Mn\n0.361279 0.401996 0.750626 Mn\n0.355218 0.901919 0.247869 Mn\n0.360252 0.902366 0.750920 Mn\n0.858890 0.401822 0.248909 Mn\n0.857461 0.403218 0.752035 Mn\n0.858716 0.902356 0.247891 Mn\n0.858591 0.901629 0.750267 Mn\n0.005272 0.999615 0.001161 Fe\n0.003919 0.502422 0.001525 Fe\n0.005104 0.499660 0.499973 Fe\n0.506989 0.998998 0.000834 Fe\n0.503369 0.999488 0.499185 Fe\n0.504962 0.500525 0.000808 Fe\n0.504725 0.502032 0.500262 Fe\n0.255034 0.750444 0.001185 Fe\n0.254683 0.749584 0.500071 Fe\n0.754846 0.249810 0.000583 Fe\n0.756118 0.750608 0.001130 Fe\n0.752853 0.749325 0.499281 Fe\n0.113426 0.116617 0.475166 O\n0.112170 0.117176 0.977499 O\n0.114031 0.616593 0.477897 O\n0.115437 0.619133 0.981928 O\n0.611462 0.119274 0.478467 O\n0.617778 0.115938 0.979671 O\n0.614596 0.618050 0.477707 O\n0.615131 0.613783 0.974807 O\n0.137324 0.387156 0.026159 O\n0.136154 0.382824 0.522370 O\n0.137533 0.880750 0.025654 O\n0.139492 0.880615 0.522801 O\n0.634864 0.380851 0.019232 O\n0.637618 0.384129 0.522940 O\n0.641815 0.883512 0.024967 O\n0.635920 0.885052 0.521617 O\n0.365344 0.107731 0.476590 O\n0.367566 0.109819 0.977135 O\n0.362566 0.612092 0.476430 O\n0.364852 0.610708 0.979561 O\n0.861635 0.106943 0.476187 O\n0.864321 0.110393 0.980164 O\n0.865287 0.609050 0.477462 O\n0.861828 0.609781 0.975044 O\n0.388284 0.397410 0.027992 O\n0.388667 0.394068 0.522446 O\n0.387993 0.889940 0.021675 O\n0.387276 0.888558 0.521487 O\n0.882343 0.390257 0.018556 O\n0.889882 0.389396 0.522440 O\n0.891243 0.893842 0.028677 O\n0.885560 0.885814 0.522398 O\n0.099213 0.120083 0.139825 O\n0.099016 0.116923 0.639641 O\n0.101142 0.620324 0.138900 O\n0.095939 0.616971 0.640191 O\n0.606369 0.115555 0.139553 O\n0.596239 0.117463 0.639682 O\n0.602545 0.619095 0.139713 O\n0.597865 0.615348 0.639872 O\n0.458649 0.387700 0.360565 O\n0.465902 0.383575 0.860431 O\n0.452710 0.882573 0.359083 O\n0.459078 0.881257 0.861146 O\n0.955436 0.382298 0.360141 O\n0.959914 0.383391 0.861726 O\n0.959808 0.880764 0.358310 O\n0.956740 0.883154 0.861722 O\n0.352582 0.269725 0.140869 O\n0.350870 0.272152 0.639491 O\n0.348916 0.769905 0.139480 O\n0.346265 0.772122 0.639814 O\n0.845007 0.270034 0.138460 O\n0.847383 0.272835 0.641104 O\n0.857830 0.771347 0.139769 O\n0.845687 0.772195 0.639169 O\n0.208748 0.226460 0.358692 O\n0.212607 0.229619 0.860950 O\n0.207334 0.727347 0.359441 O\n0.206122 0.727374 0.862058 O\n0.707820 0.228072 0.359457 O\n0.705365 0.229366 0.861113 O\n0.704183 0.726646 0.359896 O\n0.708272 0.728458 0.861104 O\n0.419610 0.071559 0.250152 O\n0.419539 0.071509 0.750168 O\n0.410979 0.572856 0.243961 O\n0.418129 0.572076 0.750270 O\n0.912648 0.072432 0.244953 O\n0.918194 0.072451 0.750870 O\n0.918826 0.570836 0.248980 O\n0.918321 0.570928 0.750354 O\n0.167300 0.428422 0.249796 O\n0.170485 0.427873 0.750939 O\n0.162343 0.923937 0.244046 O\n0.169327 0.928740 0.751022 O\n0.668464 0.429329 0.249421 O\n0.668106 0.427616 0.755741 O\n0.668664 0.927206 0.250454 O\n0.667635 0.927329 0.749539 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.947444740747042,
"density_atomic": 0.0684057881902854,
"volume": 2105.0850199903125,
"volume_molar": 8.803554376492414,
"formula_full": "La28 Sm4 Mn20 Fe12 O80",
"formula_reduced": "La7SmMn5Fe3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1248.77633638,
"energy_per_atom": -8.672057891527778,
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"energy_uncorrected": -1133.38433638,
"band_gap": 0.4192,
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"updated_at": "2021-11-28T01:35:02.877000Z",
"spacegroup": 1
},
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
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"elements": [
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],
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"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
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"energy": -1248.49985897,
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"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"id": "mp-1196572",
"created_at": "2022-09-04T14:47:13.696786Z",
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0.331480 H\n0.868372 0.658570 0.747058 H\n0.384570 0.841430 0.747058 H\n0.131628 0.341430 0.252942 H\n0.615430 0.158570 0.252942 H\n0.039560 0.955203 0.591045 H\n0.369395 0.544797 0.591045 H\n0.960440 0.044797 0.408955 H\n0.630605 0.455203 0.408955 H\n0.877318 0.881282 0.612301 H\n0.510381 0.618718 0.612301 H\n0.122682 0.118718 0.387699 H\n0.489619 0.381282 0.387699 H\n0.186558 0.605739 0.249732 H\n0.563709 0.894261 0.249732 H\n0.813442 0.394261 0.750267 H\n0.436291 0.105739 0.750267 H\n0.355363 0.552474 0.257244 H\n0.387393 0.947526 0.257244 H\n0.644637 0.447526 0.742756 H\n0.612607 0.052474 0.742756 H\n0.218398 0.859150 0.492046 H\n0.289556 0.640850 0.492046 H\n0.781602 0.140850 0.507954 H\n0.710444 0.359150 0.507954 H\n0.060446 0.871841 0.457164 H\n0.482390 0.628159 0.457164 H\n0.939554 0.128159 0.542836 H\n0.517610 0.371841 0.542836 H\n0.009405 0.860473 0.333462 H\n0.657133 0.639527 0.333462 H\n0.990595 0.139527 0.666538 H\n0.342867 0.360473 0.666538 H\n0.123513 0.857883 0.255410 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"formula_full": "K4 Y4 H56 C48 O72",
"formula_reduced": "KYH14(C2O3)6",
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},
{
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0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 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F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
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"elements": [
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"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
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"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
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"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 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O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
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],
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"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
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"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
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"updated_at": "2021-11-28T01:36:05.420000Z",
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},
{
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"created_at": "2022-09-04T14:41:12.016635Z",
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}
]
}