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{
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"results": [
{
"id": "mp-1101018",
"created_at": "2022-09-04T14:46:23.995079Z",
"structure_string": "Ti4 Zn8 O16\n1.0\n6.084990 0.000000 0.000000\n0.000000 6.084990 0.000000\n0.000000 0.000000 8.470196\nTi Zn O\n4 8 16\ndirect\n0.238584 0.500000 0.250000 Ti\n0.500000 0.761416 0.500000 Ti\n0.500000 0.238584 0.000000 Ti\n0.761416 0.500000 0.750000 Ti\n0.000000 0.243215 0.000000 Zn\n0.000000 0.756785 0.500000 Zn\n0.253828 0.253828 0.625000 Zn\n0.253828 0.746172 0.875000 Zn\n0.243215 0.000000 0.250000 Zn\n0.756785 0.000000 0.750000 Zn\n0.746172 0.253828 0.375000 Zn\n0.746172 0.746172 0.125000 Zn\n0.515797 0.733705 0.733098 O\n0.515797 0.266295 0.766902 O\n0.734298 0.974377 0.498574 O\n0.734298 0.025623 0.001426 O\n0.733705 0.515797 0.516902 O\n0.733705 0.484203 0.983098 O\n0.974377 0.734298 0.751426 O\n0.974377 0.265702 0.748574 O\n0.025623 0.734298 0.248574 O\n0.025623 0.265702 0.251426 O\n0.266295 0.515797 0.483098 O\n0.266295 0.484203 0.016902 O\n0.265702 0.974377 0.501426 O\n0.265702 0.025623 0.998574 O\n0.484203 0.733705 0.266902 O\n0.484203 0.266295 0.233098 O\n",
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{
"id": "mp-1195452",
"created_at": "2022-09-04T14:46:33.056498Z",
"structure_string": "Rb12 Sb8 I36\n1.0\n8.447352 0.000000 0.000000\n0.000000 15.039635 0.000000\n0.000000 15.027240 21.058515\nRb Sb I\n12 8 36\ndirect\n0.517469 0.756695 0.772515 Rb\n0.982531 0.756695 0.272515 Rb\n0.482531 0.243305 0.227485 Rb\n0.017469 0.243305 0.727485 Rb\n0.510420 0.749494 0.431947 Rb\n0.989580 0.749494 0.931947 Rb\n0.489580 0.250506 0.568053 Rb\n0.010420 0.250506 0.068053 Rb\n0.474813 0.257829 0.894192 Rb\n0.025187 0.257829 0.394192 Rb\n0.525187 0.742171 0.105808 Rb\n0.974813 0.742171 0.605808 Rb\n0.507462 0.004012 0.158163 Sb\n0.992538 0.004012 0.658163 Sb\n0.492538 0.995988 0.841837 Sb\n0.007462 0.995988 0.341837 Sb\n0.491315 0.507401 0.658941 Sb\n0.008685 0.507401 0.158941 Sb\n0.508685 0.492599 0.341059 Sb\n0.991315 0.492599 0.841059 Sb\n0.068585 0.748858 0.748203 I\n0.431415 0.748858 0.248203 I\n0.931415 0.251142 0.251797 I\n0.568585 0.251142 0.751797 I\n0.057304 0.758640 0.418229 I\n0.442696 0.758640 0.918229 I\n0.942696 0.241360 0.581771 I\n0.557304 0.241360 0.081771 I\n0.933386 0.257369 0.920248 I\n0.566614 0.257369 0.420248 I\n0.066614 0.742631 0.079752 I\n0.433386 0.742631 0.579752 I\n0.806890 0.977034 0.439416 I\n0.693110 0.977034 0.939416 I\n0.193110 0.022966 0.560584 I\n0.306890 0.022966 0.060584 I\n0.794263 0.526482 0.921404 I\n0.705737 0.526482 0.421404 I\n0.205737 0.473518 0.078596 I\n0.294263 0.473518 0.578596 I\n0.793087 0.965913 0.109689 I\n0.706913 0.965913 0.609689 I\n0.206913 0.034087 0.890311 I\n0.293087 0.034087 0.390311 I\n0.777615 0.532508 0.587624 I\n0.722385 0.532508 0.087624 I\n0.222385 0.467492 0.412376 I\n0.277615 0.467492 0.912376 I\n0.797902 0.967273 0.777424 I\n0.702098 0.967273 0.277424 I\n0.202098 0.032727 0.222576 I\n0.297902 0.032727 0.722576 I\n0.816946 0.538596 0.255553 I\n0.683054 0.538596 0.755553 I\n0.183054 0.461404 0.744447 I\n0.316946 0.461404 0.244447 I\n",
"nsites": 56,
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"elements": [
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"I"
],
"chemical_system": "I-Rb-Sb",
"density": 4.0767439975066075,
"density_atomic": 0.02093159854319148,
"volume": 2675.380950214879,
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"formula_full": "Rb12 Sb8 I36",
"formula_reduced": "Rb3Sb2I9",
"formula_anonymous": "A2B3C9",
"energy": -162.01593731,
"energy_per_atom": -2.8931417376785715,
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"updated_at": "2021-11-28T01:37:38.116000Z",
"spacegroup": 14
},
{
"id": "mp-744713",
"created_at": "2022-09-04T14:46:34.263527Z",
"structure_string": "Na4 Fe12 P8 H32 O56\n1.0\n7.419177 0.000000 0.000000\n0.000000 7.419177 0.000000\n0.000000 0.000000 19.643488\nNa Fe P H O\n4 12 8 32 56\ndirect\n0.873981 0.126019 0.250000 Na\n0.126019 0.873981 0.750000 Na\n0.626019 0.626019 0.000000 Na\n0.373981 0.373981 0.500000 Na\n0.892376 0.393177 0.492351 Fe\n0.107624 0.606823 0.992351 Fe\n0.893177 0.607624 0.242351 Fe\n0.106823 0.392376 0.742351 Fe\n0.606823 0.107624 0.007649 Fe\n0.393177 0.892376 0.507649 Fe\n0.607624 0.893177 0.757649 Fe\n0.392376 0.106823 0.257649 Fe\n0.602680 0.397320 0.750000 Fe\n0.397320 0.602680 0.250000 Fe\n0.897320 0.897320 0.500000 Fe\n0.102680 0.102680 0.000000 Fe\n0.640205 0.132614 0.399445 P\n0.359795 0.867386 0.899445 P\n0.632614 0.859795 0.149445 P\n0.367386 0.140205 0.649445 P\n0.867386 0.359795 0.100555 P\n0.132614 0.640205 0.600555 P\n0.859795 0.632614 0.850555 P\n0.140205 0.367386 0.350555 P\n0.570095 0.149973 0.836975 H\n0.429905 0.850027 0.336975 H\n0.649973 0.929905 0.586975 H\n0.350027 0.070095 0.086975 H\n0.850027 0.429905 0.663025 H\n0.149973 0.570095 0.163025 H\n0.929905 0.649973 0.413025 H\n0.070095 0.350027 0.913025 H\n0.616993 0.401206 0.599402 H\n0.383007 0.598794 0.099402 H\n0.901206 0.883007 0.349402 H\n0.098794 0.116993 0.849402 H\n0.598794 0.383007 0.900598 H\n0.401206 0.616993 0.400598 H\n0.883007 0.901206 0.650598 H\n0.116993 0.098794 0.150598 H\n0.653741 0.601863 0.568115 H\n0.346259 0.398137 0.068115 H\n0.101863 0.846259 0.318115 H\n0.898137 0.153741 0.818115 H\n0.398137 0.346259 0.931885 H\n0.601863 0.653741 0.431885 H\n0.846259 0.101863 0.681885 H\n0.153741 0.898137 0.181885 H\n0.015224 0.163298 0.568410 H\n0.984776 0.836702 0.068410 H\n0.663298 0.484776 0.318410 H\n0.336702 0.515224 0.818410 H\n0.836702 0.984776 0.931590 H\n0.163298 0.015224 0.431590 H\n0.484776 0.663298 0.681590 H\n0.515224 0.336702 0.181590 H\n0.466609 0.071265 0.436261 O\n0.533391 0.928735 0.936261 O\n0.571265 0.033391 0.186261 O\n0.428735 0.966609 0.686261 O\n0.928735 0.533391 0.063739 O\n0.071265 0.466609 0.563739 O\n0.033391 0.571265 0.813739 O\n0.966609 0.428735 0.313739 O\n0.795360 0.992550 0.409949 O\n0.204640 0.007450 0.909949 O\n0.492550 0.704640 0.159949 O\n0.507450 0.295360 0.659949 O\n0.007450 0.204640 0.090051 O\n0.992550 0.795360 0.590051 O\n0.704640 0.492550 0.840051 O\n0.295360 0.507450 0.340051 O\n0.696644 0.317666 0.429288 O\n0.303356 0.682334 0.929288 O\n0.817666 0.803356 0.179288 O\n0.182334 0.196644 0.679288 O\n0.682334 0.303356 0.070712 O\n0.317666 0.696644 0.570712 O\n0.803356 0.817666 0.820712 O\n0.196644 0.182334 0.320712 O\n0.605540 0.151456 0.321875 O\n0.394460 0.848544 0.821875 O\n0.651456 0.894460 0.071875 O\n0.348544 0.105540 0.571875 O\n0.848544 0.394460 0.178125 O\n0.151456 0.605540 0.678125 O\n0.894460 0.651456 0.928125 O\n0.105540 0.348544 0.428125 O\n0.634554 0.148661 0.793307 O\n0.365446 0.851339 0.293307 O\n0.648661 0.865446 0.543307 O\n0.351339 0.134554 0.043307 O\n0.851339 0.365446 0.706693 O\n0.148661 0.634554 0.206693 O\n0.865446 0.648661 0.456693 O\n0.134554 0.351339 0.956693 O\n0.672719 0.471218 0.560709 O\n0.327281 0.528782 0.060709 O\n0.971218 0.827281 0.310709 O\n0.028782 0.172719 0.810709 O\n0.528782 0.327281 0.939291 O\n0.471218 0.672719 0.439291 O\n0.827281 0.971218 0.689291 O\n0.172719 0.028782 0.189291 O\n0.912262 0.151468 0.537459 O\n0.087738 0.848532 0.037459 O\n0.651468 0.587738 0.287459 O\n0.348532 0.412262 0.787459 O\n0.848532 0.087738 0.962541 O\n0.151468 0.912262 0.462541 O\n0.587738 0.651468 0.712541 O\n0.412262 0.348532 0.212541 O\n",
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"formula_full": "Na4 Fe12 P8 H32 O56",
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"energy": -740.8418510299999,
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},
{
"id": "mp-1190623",
"created_at": "2022-09-04T14:46:24.387314Z",
"structure_string": "Ba8 Zn4 S12\n1.0\n4.299729 0.000000 0.000000\n0.000000 8.909693 0.000000\n0.000000 0.000000 17.204321\nBa Zn S\n8 4 12\ndirect\n0.750000 0.752731 0.956255 Ba\n0.750000 0.252731 0.543745 Ba\n0.250000 0.247269 0.043745 Ba\n0.250000 0.747269 0.456255 Ba\n0.250000 0.580908 0.713431 Ba\n0.250000 0.080908 0.786569 Ba\n0.750000 0.419092 0.286569 Ba\n0.750000 0.919092 0.213431 Ba\n0.750000 0.364892 0.865246 Zn\n0.750000 0.864892 0.634754 Zn\n0.250000 0.635108 0.134754 Zn\n0.250000 0.135108 0.365246 Zn\n0.750000 0.319659 0.729330 S\n0.750000 0.819659 0.770670 S\n0.250000 0.680341 0.270670 S\n0.250000 0.180341 0.229330 S\n0.750000 0.129816 0.928113 S\n0.750000 0.629816 0.571887 S\n0.250000 0.870184 0.071887 S\n0.250000 0.370184 0.428113 S\n0.250000 0.492850 0.898404 S\n0.250000 0.992850 0.601596 S\n0.750000 0.507150 0.101596 S\n0.750000 0.007150 0.398404 S\n",
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{
"id": "mp-1037595",
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"structure_string": "Na1 Y1 Mg30 O32\n1.0\n8.580876 0.000000 0.000000\n0.000000 8.580876 0.000000\n0.000000 0.000000 8.625431\nNa Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254213 0.258539 Mg\n0.000000 0.254213 0.741461 Mg\n0.000000 0.745787 0.258539 Mg\n0.000000 0.745787 0.741461 Mg\n0.500000 0.250044 0.251581 Mg\n0.500000 0.250044 0.748419 Mg\n0.500000 0.749956 0.251581 Mg\n0.500000 0.749956 0.748419 Mg\n0.254213 0.000000 0.258539 Mg\n0.254213 0.000000 0.741461 Mg\n0.250044 0.500000 0.251581 Mg\n0.250044 0.500000 0.748419 Mg\n0.745787 0.000000 0.258539 Mg\n0.745787 0.000000 0.741461 Mg\n0.749956 0.500000 0.251581 Mg\n0.749956 0.500000 0.748419 Mg\n0.255725 0.255725 0.000000 Mg\n0.249052 0.249052 0.500000 Mg\n0.255725 0.744275 0.000000 Mg\n0.249052 0.750948 0.500000 Mg\n0.744275 0.255725 0.000000 Mg\n0.750948 0.249052 0.500000 Mg\n0.744275 0.744275 0.000000 Mg\n0.750948 0.750948 0.500000 Mg\n0.260006 0.000000 0.000000 O\n0.264306 0.000000 0.500000 O\n0.251693 0.500000 0.000000 O\n0.252275 0.500000 0.500000 O\n0.739994 0.000000 0.000000 O\n0.735694 0.000000 0.500000 O\n0.748307 0.500000 0.000000 O\n0.747725 0.500000 0.500000 O\n0.249363 0.249363 0.248815 O\n0.249363 0.249363 0.751185 O\n0.249363 0.750637 0.248815 O\n0.249363 0.750637 0.751185 O\n0.750637 0.249363 0.248815 O\n0.750637 0.249363 0.751185 O\n0.750637 0.750637 0.248815 O\n0.750637 0.750637 0.751185 O\n0.000000 0.000000 0.250580 O\n0.000000 0.000000 0.749420 O\n0.000000 0.500000 0.248399 O\n0.000000 0.500000 0.751601 O\n0.500000 0.000000 0.248399 O\n0.500000 0.000000 0.751601 O\n0.500000 0.500000 0.248971 O\n0.500000 0.500000 0.751029 O\n0.000000 0.260006 0.000000 O\n0.000000 0.264306 0.500000 O\n0.000000 0.739994 0.000000 O\n0.000000 0.735694 0.500000 O\n0.500000 0.251693 0.000000 O\n0.500000 0.252275 0.500000 O\n0.500000 0.748307 0.000000 O\n0.500000 0.747725 0.500000 O\n",
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},
{
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{
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"id": "mp-1041594",
"created_at": "2022-09-04T14:46:25.985904Z",
"structure_string": "Ca8 Cu8 Si16 O48\n1.0\n5.422807 0.000000 0.000000\n0.000000 9.710254 0.000000\n0.000000 0.000000 19.042976\nCa Cu Si O\n8 8 16 48\ndirect\n0.608845 0.146405 0.377014 Ca\n0.391155 0.853595 0.622986 Ca\n0.608845 0.646405 0.122986 Ca\n0.108845 0.853595 0.122986 Ca\n0.891155 0.146405 0.877014 Ca\n0.391155 0.353595 0.877014 Ca\n0.108845 0.353595 0.377014 Ca\n0.891155 0.646405 0.622986 Ca\n0.382314 0.986960 0.875001 Cu\n0.617686 0.013040 0.124999 Cu\n0.882314 0.013040 0.624999 Cu\n0.117686 0.986960 0.375001 Cu\n0.382314 0.486960 0.624999 Cu\n0.617686 0.513040 0.375001 Cu\n0.882314 0.513040 0.875001 Cu\n0.117686 0.486960 0.124999 Cu\n0.573449 0.666826 0.776771 Si\n0.757653 0.833288 0.474544 Si\n0.742347 0.833288 0.974544 Si\n0.926551 0.166826 0.223229 Si\n0.073449 0.333174 0.723229 Si\n0.426551 0.833174 0.276771 Si\n0.257653 0.666712 0.474544 Si\n0.757653 0.333288 0.025456 Si\n0.742347 0.333288 0.525456 Si\n0.926551 0.666826 0.276771 Si\n0.426551 0.333174 0.223229 Si\n0.573449 0.166826 0.723229 Si\n0.242347 0.166712 0.525456 Si\n0.073449 0.833174 0.776771 Si\n0.242347 0.666712 0.974544 Si\n0.257653 0.166712 0.025456 Si\n0.903839 0.517799 0.316303 O\n0.324752 0.030732 0.071262 O\n0.096161 0.482201 0.683697 O\n0.756566 0.352030 0.939717 O\n0.256566 0.147970 0.939717 O\n0.968532 0.213730 0.044875 O\n0.946494 0.660201 0.191978 O\n0.053506 0.839799 0.691978 O\n0.756566 0.852030 0.560283 O\n0.946494 0.160201 0.308022 O\n0.403839 0.482201 0.183697 O\n0.743434 0.352030 0.439717 O\n0.675248 0.969268 0.928738 O\n0.446494 0.839799 0.191978 O\n0.596161 0.017799 0.683697 O\n0.324752 0.530732 0.428738 O\n0.403839 0.982201 0.316303 O\n0.166424 0.758162 0.305149 O\n0.333576 0.758162 0.805149 O\n0.531468 0.713730 0.955125 O\n0.743434 0.852030 0.060283 O\n0.553506 0.660201 0.691978 O\n0.824752 0.469268 0.071262 O\n0.166424 0.258162 0.194851 O\n0.243434 0.147970 0.439717 O\n0.553506 0.160201 0.808022 O\n0.675248 0.469268 0.571262 O\n0.256566 0.647970 0.560283 O\n0.175248 0.530732 0.928738 O\n0.666424 0.741838 0.305149 O\n0.096161 0.982201 0.816303 O\n0.833576 0.741838 0.805149 O\n0.833576 0.241838 0.694851 O\n0.824752 0.969268 0.428738 O\n0.243434 0.647970 0.060283 O\n0.175248 0.030732 0.571262 O\n0.333576 0.258162 0.694851 O\n0.031468 0.786270 0.955125 O\n0.468532 0.786270 0.455125 O\n0.666424 0.241838 0.194851 O\n0.468532 0.286270 0.044875 O\n0.531468 0.213730 0.544875 O\n0.031468 0.286270 0.544875 O\n0.446494 0.339799 0.308022 O\n0.596161 0.517799 0.816303 O\n0.968532 0.713730 0.455125 O\n0.053506 0.339799 0.808022 O\n0.903839 0.017799 0.183697 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Si",
"O"
],
"chemical_system": "Ca-Cu-O-Si",
"density": 3.3887182769814834,
"density_atomic": 0.07978117507867544,
"volume": 1002.7428139671892,
"volume_molar": 7.548322964736134,
"formula_full": "Ca8 Cu8 Si16 O48",
"formula_reduced": "CaCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -597.52615858,
"energy_per_atom": -7.46907698225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.55015858,
"band_gap": 0.4828000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.248000Z",
"spacegroup": 61
}
]
}