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{
"count": 146323,
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"results": [
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
"energy_per_atom": -7.787492116944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1010.41486484,
"band_gap": 0.3769999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.9999158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.770000Z",
"spacegroup": 1
},
{
"id": "mp-1197599",
"created_at": "2022-09-04T14:45:09.599122Z",
"structure_string": "Ag12 Sn6 S36 O126\n1.0\n0.000007 -0.000001 -10.613422\n-8.495337 -14.714362 0.000004\n-8.495355 14.714373 0.000007\nAg Sn S O\n12 6 36 126\ndirect\n0.436190 0.997303 0.635967 Ag\n0.436190 0.364032 0.361335 Ag\n0.436191 0.638665 0.002698 Ag\n0.563810 0.002697 0.364033 Ag\n0.563810 0.635969 0.638665 Ag\n0.563809 0.361335 0.997302 Ag\n0.923343 0.010897 0.696906 Ag\n0.923344 0.303091 0.313989 Ag\n0.923343 0.686012 0.989104 Ag\n0.076657 0.989103 0.303094 Ag\n0.076656 0.696909 0.686011 Ag\n0.076657 0.313988 0.010896 Ag\n0.218041 0.666683 0.333342 Sn\n0.781959 0.333317 0.666658 Sn\n0.275284 0.333319 0.666660 Sn\n0.724716 0.666681 0.333340 Sn\n0.743531 -0.000000 0.000000 Sn\n0.256469 0.000000 -0.000000 Sn\n0.165051 0.517233 0.841898 S\n0.165052 0.158103 0.675338 S\n0.165050 0.324667 0.482768 S\n0.834949 0.482767 0.158102 S\n0.834948 0.841897 0.324662 S\n0.834950 0.675333 0.517232 S\n0.142486 0.647095 0.139683 S\n0.142485 0.860316 0.507414 S\n0.142483 0.492587 0.352901 S\n0.857514 0.352905 0.860317 S\n0.857515 0.139684 0.492586 S\n0.857517 0.507413 0.647099 S\n0.312211 0.506572 0.126402 S\n0.312209 0.873601 0.380172 S\n0.312208 0.619826 0.493428 S\n0.687789 0.493428 0.873598 S\n0.687791 0.126399 0.619828 S\n0.687792 0.380174 0.506572 S\n0.832360 0.147827 0.937085 S\n0.832360 0.062916 0.210743 S\n0.832360 0.789257 0.852173 S\n0.167639 0.852173 0.062915 S\n0.167640 0.937084 0.789257 S\n0.167639 0.210743 0.147827 S\n0.368659 0.545552 0.744848 S\n0.368659 0.255153 0.800706 S\n0.368655 0.199295 0.454446 S\n0.631341 0.454448 0.255152 S\n0.631340 0.744847 0.199294 S\n0.631345 0.800705 0.545554 S\n0.653650 0.007887 0.821960 S\n0.653649 0.178041 0.185928 S\n0.653649 0.814072 0.992112 S\n0.346350 0.992113 0.178040 S\n0.346351 0.821959 0.814072 S\n0.346351 0.185928 0.007888 S\n0.107431 0.677305 0.238121 O\n0.107429 0.761881 0.439188 O\n0.107433 0.560815 0.322694 O\n0.892569 0.322695 0.761879 O\n0.892571 0.238119 0.560812 O\n0.892567 0.439185 0.677306 O\n0.157861 0.415467 0.774879 O\n0.157857 0.225119 0.640588 O\n0.157861 0.359412 0.584533 O\n0.842139 0.584533 0.225121 O\n0.842143 0.774881 0.359412 O\n0.842139 0.640588 0.415467 O\n0.858123 0.081231 0.970656 O\n0.858124 0.029344 0.110575 O\n0.858124 0.889425 0.918769 O\n0.141877 0.918769 0.029344 O\n0.141876 0.970656 0.889425 O\n0.141876 0.110575 0.081231 O\n0.218792 0.558051 0.777919 O\n0.218791 0.222082 0.780131 O\n0.218793 0.219868 0.441951 O\n0.781208 0.441949 0.222081 O\n0.781209 0.777918 0.219869 O\n0.781207 0.780132 0.558049 O\n0.332116 0.575806 0.226363 O\n0.332120 0.773640 0.349444 O\n0.332120 0.650555 0.424194 O\n0.667884 0.424194 0.773637 O\n0.667880 0.226360 0.650556 O\n0.667880 0.349445 0.575806 O\n0.628430 0.978510 0.891949 O\n0.628431 0.108051 0.086561 O\n0.628430 0.913439 0.021490 O\n0.371570 0.021490 0.108051 O\n0.371569 0.891949 0.913439 O\n0.371570 0.086561 0.978510 O\n0.692529 0.115869 0.886565 O\n0.692529 0.113434 0.229304 O\n0.692529 0.770696 0.884131 O\n0.307471 0.884131 0.113435 O\n0.307471 0.886566 0.770696 O\n0.307471 0.229304 0.115869 O\n0.760595 0.961112 0.765328 O\n0.760595 0.234672 0.195784 O\n0.760595 0.804216 0.038888 O\n0.239405 0.038888 0.234672 O\n0.239405 0.765328 0.804216 O\n0.239405 0.195784 0.961112 O\n0.536563 0.011079 0.781770 O\n0.536562 0.218230 0.229309 O\n0.536563 0.770691 0.988920 O\n0.463437 0.988921 0.218230 O\n0.463438 0.781770 0.770691 O\n0.463437 0.229309 0.011080 O\n0.364806 0.570093 0.675255 O\n0.364806 0.324748 0.894837 O\n0.364806 0.105164 0.429913 O\n0.635194 0.429907 0.324745 O\n0.635194 0.675252 0.105163 O\n0.635194 0.894836 0.570087 O\n0.254537 0.537802 0.913319 O\n0.254538 0.086683 0.624481 O\n0.254538 0.375517 0.462199 O\n0.745463 0.462198 0.086681 O\n0.745462 0.913317 0.375519 O\n0.745462 0.624483 0.537801 O\n0.276784 0.418098 0.109576 O\n0.276783 0.890419 0.308520 O\n0.276784 0.691479 0.581900 O\n0.723216 0.581902 0.890424 O\n0.723217 0.109581 0.691480 O\n0.723216 0.308521 0.418100 O\n0.252162 0.692879 0.132494 O\n0.252164 0.867504 0.560383 O\n0.252163 0.439615 0.307123 O\n0.747838 0.307121 0.867506 O\n0.747836 0.132496 0.439617 O\n0.747837 0.560385 0.692877 O\n0.179664 0.539644 0.098932 O\n0.179665 0.901064 0.440709 O\n0.179666 0.559289 0.460357 O\n0.820336 0.460356 0.901068 O\n0.820335 0.098936 0.559291 O\n0.820334 0.440711 0.539643 O\n0.414143 0.513828 0.074242 O\n0.414145 0.925753 0.439585 O\n0.414145 0.560413 0.486170 O\n0.585857 0.486172 0.925758 O\n0.585855 0.074247 0.560415 O\n0.585855 0.439587 0.513830 O\n0.029114 0.641999 0.091318 O\n0.029113 0.908679 0.550678 O\n0.029115 0.449316 0.358002 O\n0.970886 0.358001 0.908682 O\n0.970887 0.091321 0.449322 O\n0.970885 0.550684 0.641998 O\n0.040146 0.553705 0.864194 O\n0.040146 0.135810 0.689510 O\n0.040146 0.310490 0.446297 O\n0.959854 0.446295 0.135806 O\n0.959854 0.864190 0.310490 O\n0.959854 0.689510 0.553703 O\n0.392174 0.444253 0.705691 O\n0.392176 0.294310 0.738564 O\n0.392178 0.261437 0.555746 O\n0.607826 0.555747 0.294309 O\n0.607824 0.705690 0.261436 O\n0.607822 0.738563 0.444254 O\n0.924730 0.134664 0.869230 O\n0.924730 0.130770 0.265434 O\n0.924730 0.734566 0.865336 O\n0.075270 0.865336 0.130770 O\n0.075270 0.869230 0.734566 O\n0.075270 0.265434 0.134664 O\n0.808562 0.238595 0.008933 O\n0.808562 0.991067 0.229661 O\n0.808562 0.770338 0.761405 O\n0.191438 0.761405 0.991067 O\n0.191438 0.008933 0.770339 O\n0.191438 0.229662 0.238595 O\n0.446485 0.597588 0.823098 O\n0.446486 0.176904 0.774486 O\n0.446486 0.225514 0.402418 O\n0.553515 0.402412 0.176902 O\n0.553514 0.823096 0.225514 O\n0.553514 0.774486 0.597582 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ag",
"Sn",
"S",
"O"
],
"chemical_system": "Ag-O-S-Sn",
"density": 3.239771387457854,
"density_atomic": 0.06783665216084928,
"volume": 2653.432831166215,
"volume_molar": 8.877414448049034,
"formula_full": "Ag12 Sn6 S36 O126",
"formula_reduced": "Ag2Sn(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1121.5633885900002,
"energy_per_atom": -6.23090771438889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1035.00138859,
"band_gap": 2.4704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.023000Z",
"spacegroup": 147
},
{
"id": "mp-867049",
"created_at": "2022-09-04T14:41:53.847395Z",
"structure_string": "Ti26 Si62 Ni80\n1.0\n8.591533 -14.880972 0.000000\n8.591533 14.880972 0.000000\n0.000000 0.000000 7.881083\nTi Si Ni\n26 62 80\ndirect\n0.000000 0.000000 0.328489 Ti\n0.000000 0.000000 0.671511 Ti\n0.270163 0.000000 0.305472 Ti\n0.729837 0.000000 0.305472 Ti\n0.000000 0.270163 0.305472 Ti\n0.729837 0.729837 0.305472 Ti\n0.270163 0.270163 0.305472 Ti\n0.000000 0.729837 0.305472 Ti\n0.270163 0.000000 0.694528 Ti\n0.729837 0.729837 0.694528 Ti\n0.000000 0.270163 0.694528 Ti\n0.000000 0.729837 0.694528 Ti\n0.270163 0.270163 0.694528 Ti\n0.729837 0.000000 0.694528 Ti\n0.576884 0.153769 0.500000 Ti\n0.423116 0.846231 0.500000 Ti\n0.846231 0.423116 0.500000 Ti\n0.576884 0.423116 0.500000 Ti\n0.423116 0.576884 0.500000 Ti\n0.153769 0.576884 0.500000 Ti\n0.243787 0.487574 0.000000 Ti\n0.756213 0.512426 0.000000 Ti\n0.512426 0.756213 0.000000 Ti\n0.243787 0.756213 0.000000 Ti\n0.756213 0.243787 0.000000 Ti\n0.487574 0.243787 0.000000 Ti\n0.605622 0.211243 0.182267 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"updated_at": "2021-11-28T01:38:06.732000Z",
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},
{
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{
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{
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{
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},
{
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}