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{
"id": "mp-616232",
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"structure_string": "Tl4 Cr16 Bi4 O56\n1.0\n17.269487 0.000000 0.000000\n0.000000 8.403941 0.000000\n0.000000 0.253344 8.773834\nTl Cr Bi O\n4 16 4 56\ndirect\n0.624439 0.235556 0.499716 Tl\n0.875561 0.735556 0.499716 Tl\n0.375561 0.764444 0.500284 Tl\n0.124439 0.264444 0.500284 Tl\n0.052218 0.631439 0.274450 Cr\n0.316099 0.417444 0.218191 Cr\n0.447782 0.131439 0.274450 Cr\n0.440911 0.412325 0.794070 Cr\n0.704368 0.833692 0.237244 Cr\n0.940911 0.087675 0.205930 Cr\n0.559089 0.587675 0.205930 Cr\n0.795632 0.333692 0.237244 Cr\n0.683901 0.582556 0.781809 Cr\n0.295632 0.166308 0.762756 Cr\n0.816099 0.082556 0.781809 Cr\n0.204368 0.666308 0.762756 Cr\n0.059089 0.912325 0.794070 Cr\n0.947782 0.368561 0.725550 Cr\n0.183901 0.917444 0.218191 Cr\n0.552218 0.868561 0.725550 Cr\n0.623236 0.208441 0.992704 Bi\n0.123236 0.291559 0.007296 Bi\n0.376764 0.791559 0.007296 Bi\n0.876764 0.708441 0.992704 Bi\n0.707558 0.941496 0.385377 O\n0.899648 0.531483 0.770775 O\n0.537261 0.132040 0.205794 O\n0.159825 0.111593 0.209909 O\n0.294778 0.727335 0.802375 O\n0.015947 0.006371 0.656297 O\n0.207558 0.558504 0.614623 O\n0.778733 0.124241 0.618530 O\n0.854124 0.165643 0.282758 O\n0.503583 0.731267 0.136325 O\n0.665567 0.932627 0.093801 O\n0.100802 0.798269 0.192950 O\n0.417818 0.538463 0.928780 O\n0.792442 0.441496 0.385377 O\n0.334433 0.067373 0.906199 O\n0.278733 0.375759 0.381470 O\n0.917818 0.961537 0.071220 O\n0.705222 0.272665 0.197625 O\n0.996417 0.231267 0.136325 O\n0.340175 0.611593 0.209909 O\n0.165567 0.567373 0.906199 O\n0.082182 0.038463 0.928780 O\n0.984053 0.993629 0.343703 O\n0.037261 0.367960 0.794206 O\n0.515947 0.493629 0.343703 O\n0.582182 0.461537 0.071220 O\n0.600802 0.701731 0.807050 O\n0.659825 0.388407 0.790091 O\n0.354124 0.334357 0.717242 O\n0.600352 0.031483 0.770775 O\n0.221267 0.875759 0.381470 O\n0.899198 0.201731 0.807050 O\n0.399648 0.968517 0.229225 O\n0.840175 0.888407 0.790091 O\n0.205222 0.227335 0.802375 O\n0.834433 0.432627 0.093801 O\n0.100352 0.468517 0.229225 O\n0.721267 0.624241 0.618530 O\n0.951613 0.358968 0.542917 O\n0.962739 0.632040 0.205794 O\n0.254728 0.373512 0.083283 O\n0.245272 0.873512 0.083283 O\n0.548387 0.858968 0.542917 O\n0.754728 0.126488 0.916717 O\n0.484053 0.506371 0.656297 O\n0.048387 0.641032 0.457083 O\n0.003583 0.768733 0.863675 O\n0.745272 0.626488 0.916717 O\n0.496417 0.268733 0.863675 O\n0.292442 0.058504 0.614623 O\n0.145876 0.834357 0.717242 O\n0.645876 0.665643 0.282758 O\n0.462739 0.867960 0.794206 O\n0.451613 0.141032 0.457083 O\n0.399198 0.298269 0.192950 O\n0.794778 0.772665 0.197625 O\n",
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"elements": [
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],
"chemical_system": "Bi-Cr-O-Tl",
"density": 4.409491494960729,
"density_atomic": 0.06282581658439332,
"volume": 1273.3618812982202,
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"formula_full": "Tl4 Cr16 Bi4 O56",
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"updated_at": "2021-11-28T01:37:30.119000Z",
"spacegroup": 14
},
{
"id": "mp-532027",
"created_at": "2022-09-04T14:45:34.046085Z",
"structure_string": "Cd12 Fe24 O48\n1.0\n3.119764 -5.403589 0.000000\n3.119764 5.403589 0.000000\n0.000000 0.000000 30.748044\nCd Fe O\n12 24 48\ndirect\n0.333333 0.666667 0.956910 Cd\n0.666667 0.333333 0.981236 Cd\n0.666667 0.333333 0.668310 Cd\n0.666667 0.333333 0.789742 Cd\n0.000000 0.000000 0.811027 Cd\n0.000000 0.000000 0.500010 Cd\n0.000000 0.000000 0.623366 Cd\n0.333333 0.666667 0.333499 Cd\n0.333333 0.666667 0.459071 Cd\n0.666667 0.333333 0.292385 Cd\n0.666667 0.333333 0.165993 Cd\n0.000000 0.000000 0.125194 Cd\n0.000000 0.000000 0.001466 Fe\n0.333333 0.666667 0.835650 Fe\n0.829973 0.170027 0.895698 Fe\n0.340054 0.170027 0.895698 Fe\n0.829973 0.659946 0.895698 Fe\n0.165293 0.834707 0.727469 Fe\n0.669414 0.834707 0.727469 Fe\n0.165293 0.330586 0.727469 Fe\n0.500135 0.499865 0.562682 Fe\n0.333333 0.666667 0.645321 Fe\n0.999731 0.499865 0.562682 Fe\n0.500135 0.000269 0.562682 Fe\n0.833024 0.166976 0.396191 Fe\n0.666667 0.333333 0.479681 Fe\n0.333951 0.166976 0.396191 Fe\n0.833024 0.666049 0.396191 Fe\n0.166001 0.833999 0.229832 Fe\n0.000000 0.000000 0.313302 Fe\n0.667998 0.833999 0.229832 Fe\n0.166001 0.332002 0.229832 Fe\n0.496516 0.503484 0.063884 Fe\n0.333333 0.666667 0.147980 Fe\n0.006968 0.503484 0.063884 Fe\n0.496516 0.993032 0.063884 Fe\n0.517014 0.034028 0.930170 O\n0.965972 0.482986 0.930170 O\n0.666667 0.333333 0.860955 O\n0.517014 0.482986 0.930170 O\n0.847049 0.694098 0.760152 O\n0.163623 0.836377 0.859814 O\n0.672754 0.836377 0.859814 O\n0.000000 0.000000 0.693463 O\n0.305902 0.152951 0.760152 O\n0.000000 0.000000 0.936018 O\n0.847049 0.152951 0.760152 O\n0.163623 0.327246 0.859814 O\n0.189777 0.379554 0.600458 O\n0.474038 0.525962 0.689453 O\n0.051924 0.525962 0.689453 O\n0.333333 0.666667 0.529354 O\n0.333333 0.666667 0.771191 O\n0.620446 0.810223 0.600458 O\n0.189777 0.810223 0.600458 O\n0.474038 0.948076 0.689453 O\n0.522787 0.045574 0.434350 O\n0.810071 0.189929 0.523415 O\n0.379858 0.189929 0.523415 O\n0.666667 0.333333 0.596023 O\n0.954426 0.477213 0.434350 O\n0.666667 0.333333 0.362866 O\n0.522787 0.477213 0.434350 O\n0.810071 0.620142 0.523415 O\n0.143510 0.856490 0.356838 O\n0.856259 0.712518 0.267948 O\n0.000000 0.000000 0.196150 O\n0.712980 0.856490 0.356838 O\n0.000000 0.000000 0.428694 O\n0.287482 0.143741 0.267948 O\n0.856259 0.143741 0.267948 O\n0.143510 0.287020 0.356838 O\n0.191415 0.382830 0.102862 O\n0.477950 0.522050 0.190744 O\n0.333333 0.666667 0.029524 O\n0.044100 0.522050 0.190744 O\n0.333333 0.666667 0.262139 O\n0.617170 0.808585 0.102862 O\n0.191415 0.808585 0.102862 O\n0.477950 0.955900 0.190744 O\n0.835578 0.164422 0.028026 O\n0.328844 0.164422 0.028026 O\n0.666667 0.333333 0.093525 O\n0.835578 0.671156 0.028026 O\n",
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"elements": [
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"density": 5.537579199220607,
"density_atomic": 0.08102662419468637,
"volume": 1036.6962814366962,
"volume_molar": 7.432298728786142,
"formula_full": "Cd12 Fe24 O48",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -585.24459479,
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"updated_at": "2021-11-28T01:37:04.186000Z",
"spacegroup": 156
},
{
"id": "mp-1223809",
"created_at": "2022-09-04T14:44:50.904181Z",
"structure_string": "K4 Mo4 P12 W4 O48\n1.0\n9.030939 0.000000 0.000000\n0.000000 9.381646 0.000000\n0.000000 0.000000 12.661026\nK Mo P W O\n4 4 12 4 48\ndirect\n0.823913 0.087036 0.751511 K\n0.176087 0.412964 0.251511 K\n0.823913 0.912964 0.248489 K\n0.176087 0.587036 0.748489 K\n0.247394 0.220929 0.594951 Mo\n0.752606 0.279071 0.094951 Mo\n0.247394 0.779071 0.405049 Mo\n0.752606 0.720929 0.905049 Mo\n0.966842 0.000000 0.500000 P\n0.033158 0.500000 0.000000 P\n0.029337 0.500000 0.500000 P\n0.970663 0.000000 0.000000 P\n0.404388 0.882652 0.633436 P\n0.595612 0.617348 0.133436 P\n0.404388 0.117348 0.366564 P\n0.595612 0.382652 0.866564 P\n0.594646 0.614068 0.369833 P\n0.405354 0.885932 0.869833 P\n0.594646 0.385932 0.630167 P\n0.405354 0.114068 0.130167 P\n0.753235 0.277470 0.398416 W\n0.246765 0.222530 0.898416 W\n0.753235 0.722530 0.601584 W\n0.246765 0.777470 0.101584 W\n0.121759 0.413588 0.578642 O\n0.878241 0.086412 0.078642 O\n0.121759 0.586412 0.421358 O\n0.878241 0.913588 0.921358 O\n0.861762 0.094373 0.431504 O\n0.138238 0.405627 0.931504 O\n0.861762 0.905627 0.568496 O\n0.138238 0.594373 0.068496 O\n0.054559 0.090720 0.578233 O\n0.945441 0.409280 0.078233 O\n0.054559 0.909280 0.421767 O\n0.945441 0.590720 0.921767 O\n0.931959 0.399728 0.431277 O\n0.068041 0.100272 0.931277 O\n0.931959 0.600272 0.568723 O\n0.068041 0.899728 0.068723 O\n0.203104 0.231464 0.759361 O\n0.796896 0.268536 0.259361 O\n0.203104 0.768536 0.240639 O\n0.796896 0.731464 0.740639 O\n0.387341 0.042110 0.623362 O\n0.612659 0.457890 0.123362 O\n0.387341 0.957890 0.376638 O\n0.612659 0.542110 0.876638 O\n0.624770 0.454314 0.380658 O\n0.375230 0.045686 0.880658 O\n0.624770 0.545686 0.619342 O\n0.375230 0.954314 0.119342 O\n0.301015 0.213106 0.429891 O\n0.698985 0.286894 0.929891 O\n0.301015 0.786894 0.570109 O\n0.698985 0.713106 0.070109 O\n0.697057 0.295273 0.558805 O\n0.302943 0.204727 0.058805 O\n0.697057 0.704727 0.441195 O\n0.302943 0.795273 0.941195 O\n0.352880 0.836912 0.753351 O\n0.647120 0.663088 0.253351 O\n0.352880 0.163088 0.246649 O\n0.647120 0.336912 0.746649 O\n0.431861 0.358568 0.620140 O\n0.568139 0.141432 0.120140 O\n0.431861 0.641432 0.379860 O\n0.568139 0.858568 0.879860 O\n0.569436 0.152578 0.379367 O\n0.430564 0.347422 0.879367 O\n0.569436 0.847422 0.620633 O\n0.430564 0.652578 0.120633 O\n",
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"formula_full": "K4 Mo4 P12 W4 O48",
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"spacegroup": 18
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{
"id": "mp-530601",
"created_at": "2022-09-04T14:47:22.362558Z",
"structure_string": "Ti5 Fe25 O40\n1.0\n5.248473 -0.012358 3.011375\n1.737737 4.924017 3.011545\n0.014493 0.011269 30.088704\nTi Fe O\n5 25 40\ndirect\n0.999776 0.500321 0.300022 Ti\n0.499999 0.000041 0.099993 Ti\n0.000058 0.500016 0.499974 Ti\n0.999946 0.499989 0.700025 Ti\n0.000176 0.499674 0.899986 Ti\n0.122165 0.123243 0.025547 Fe\n0.491713 0.508538 0.999985 Fe\n0.122018 0.123565 0.225458 Fe\n0.499972 0.500001 0.100002 Fe\n0.117276 0.127222 0.425564 Fe\n0.508276 0.491472 0.200016 Fe\n0.000007 0.500007 0.100003 Fe\n0.500452 0.499348 0.300071 Fe\n0.499805 0.500379 0.399951 Fe\n0.877855 0.876765 0.174455 Fe\n0.500554 0.001137 0.299676 Fe\n0.117316 0.127263 0.625575 Fe\n0.500065 0.499981 0.499990 Fe\n0.882998 0.872667 0.374389 Fe\n0.500027 0.999959 0.500003 Fe\n0.500022 0.499989 0.600008 Fe\n0.116985 0.127289 0.825620 Fe\n0.499945 0.500059 0.700003 Fe\n0.499990 0.000047 0.699994 Fe\n0.882741 0.872771 0.574417 Fe\n0.500210 0.499604 0.800039 Fe\n0.499558 0.500633 0.899933 Fe\n0.882730 0.872769 0.774425 Fe\n0.499452 0.998809 0.900325 Fe\n0.877968 0.876427 0.974546 Fe\n0.266539 0.239333 0.052829 O\n0.265123 0.239570 0.146024 O\n0.256305 0.730300 0.051738 O\n0.726400 0.241743 0.052986 O\n0.239414 0.266513 0.252771 O\n0.273626 0.758231 0.147022 O\n0.743666 0.269730 0.148255 O\n0.734828 0.760429 0.053981 O\n0.241556 0.726151 0.253087 O\n0.240547 0.263971 0.346032 O\n0.730726 0.256878 0.251589 O\n0.733421 0.760673 0.147179 O\n0.274884 0.742118 0.348219 O\n0.239512 0.265157 0.452989 O\n0.760429 0.269377 0.347080 O\n0.761604 0.733935 0.253931 O\n0.239538 0.265060 0.546050 O\n0.239587 0.730419 0.452984 O\n0.725303 0.258265 0.451636 O\n0.760812 0.734890 0.346913 O\n0.274613 0.741863 0.548330 O\n0.239528 0.265087 0.653018 O\n0.760377 0.269682 0.547006 O\n0.760525 0.734980 0.453914 O\n0.239626 0.730337 0.652986 O\n0.239466 0.265044 0.746089 O\n0.760521 0.734912 0.546981 O\n0.725436 0.258110 0.651676 O\n0.239180 0.265104 0.853094 O\n0.274700 0.741763 0.748359 O\n0.760432 0.269579 0.747005 O\n0.238363 0.266056 0.946079 O\n0.760500 0.734973 0.653940 O\n0.239580 0.730565 0.852930 O\n0.725082 0.257837 0.851791 O\n0.760478 0.734871 0.747002 O\n0.269254 0.743162 0.948403 O\n0.758420 0.273841 0.946922 O\n0.759477 0.736018 0.853958 O\n0.760570 0.733488 0.947228 O\n",
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"formula_full": "Ti5 Fe25 O40",
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},
{
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