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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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"Fe",
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],
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"volume": 777.911099859452,
"volume_molar": 6.692414488742909,
"formula_full": "Ti5 Fe25 O40",
"formula_reduced": "TiFe5O8",
"formula_anonymous": "AB5C8",
"energy": -585.33436335,
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"spacegroup": 2
},
{
"id": "mp-850021",
"created_at": "2022-09-04T14:48:13.026244Z",
"structure_string": "Na2 Fe22 O34\n1.0\n6.006469 0.000000 0.000000\n-2.997021 5.206204 0.000000\n-0.072904 -0.050533 23.772367\nNa Fe O\n2 22 34\ndirect\n0.333111 0.666502 0.749168 Na\n0.666195 0.333529 0.250051 Na\n0.665948 0.833546 0.606801 Fe\n0.665101 0.832173 0.894520 Fe\n0.332023 0.666888 0.174466 Fe\n0.334687 0.667046 0.025524 Fe\n0.002609 0.001344 0.000383 Fe\n0.000171 0.000313 0.500028 Fe\n0.333956 0.667019 0.324782 Fe\n0.334190 0.666684 0.474123 Fe\n0.167560 0.833238 0.606579 Fe\n0.167339 0.832196 0.894455 Fe\n0.828597 0.663228 0.102951 Fe\n0.833230 0.666051 0.393201 Fe\n0.167554 0.334435 0.606851 Fe\n0.166427 0.332697 0.894621 Fe\n0.833420 0.167493 0.393496 Fe\n0.835938 0.167781 0.106243 Fe\n0.667873 0.335088 0.674267 Fe\n0.666133 0.332853 0.825011 Fe\n0.665885 0.333847 0.525815 Fe\n0.667365 0.334735 0.974711 Fe\n0.334423 0.167392 0.393084 Fe\n0.331529 0.164067 0.106152 Fe\n0.695686 0.845338 0.050166 O\n0.503739 0.009177 0.352403 O\n0.492859 0.984712 0.649122 O\n0.509347 0.013656 0.147187 O\n0.692819 0.846801 0.450187 O\n0.493068 0.987240 0.852909 O\n0.153974 0.845894 0.450252 O\n0.332106 0.665972 0.250377 O\n0.995533 0.987928 0.142746 O\n0.998534 0.999203 0.355150 O\n0.000712 0.000353 0.644824 O\n0.998577 0.998115 0.856466 O\n0.332356 0.665638 0.555574 O\n0.334741 0.668391 0.945395 O\n0.162932 0.850825 0.048559 O\n0.846499 0.692619 0.549815 O\n0.846680 0.693409 0.951066 O\n0.986532 0.499220 0.146488 O\n0.992069 0.496375 0.351484 O\n0.009389 0.505368 0.648527 O\n0.011748 0.505034 0.852782 O\n0.154045 0.308939 0.049592 O\n0.153578 0.307836 0.450246 O\n0.496129 0.487216 0.147932 O\n0.503807 0.494056 0.350802 O\n0.496095 0.508093 0.648820 O\n0.667195 0.334629 0.444384 O\n0.492706 0.504623 0.852743 O\n0.665392 0.331703 0.749287 O\n0.671602 0.341240 0.055579 O\n0.846958 0.155160 0.951074 O\n0.845785 0.154650 0.549886 O\n0.308067 0.156598 0.950970 O\n0.307575 0.153745 0.549921 O\n",
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"volume": 743.3833809607224,
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"formula_full": "Na2 Fe22 O34",
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"updated_at": "2021-11-28T01:38:44.334000Z",
"spacegroup": 1
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{
"id": "mp-677654",
"created_at": "2022-09-04T14:45:39.012209Z",
"structure_string": "Zn11 Fe22 O44\n1.0\n5.275454 0.065249 3.087191\n1.862119 4.953972 3.008176\n0.437812 -0.250083 36.262680\nZn Fe O\n11 22 44\ndirect\n0.102704 0.092109 0.016271 Zn\n0.544155 0.984077 0.084704 Zn\n0.542671 0.987284 0.250775 Zn\n0.113998 0.091134 0.508778 Zn\n0.545894 0.988443 0.416494 Zn\n0.517256 0.984908 0.587183 Zn\n0.140190 0.119444 0.686633 Zn\n0.003630 0.496558 0.749893 Zn\n0.140871 0.120386 0.853864 Zn\n0.994613 0.512495 0.585881 Zn\n0.000748 0.504291 0.915622 Zn\n0.508812 0.532267 0.999029 Fe\n0.115942 0.079750 0.180654 Fe\n0.476798 0.510832 0.086262 Fe\n0.121011 0.087309 0.344895 Fe\n0.545510 0.522659 0.162118 Fe\n0.482330 0.511312 0.252416 Fe\n0.857903 0.878860 0.148790 Fe\n0.547306 0.525042 0.327534 Fe\n0.481314 0.505750 0.418200 Fe\n0.856482 0.876093 0.315620 Fe\n0.554035 0.517839 0.493282 Fe\n0.499363 0.497028 0.582658 Fe\n0.870051 0.873864 0.481388 Fe\n0.500574 0.490015 0.668419 Fe\n0.496852 0.495583 0.749940 Fe\n0.867578 0.875592 0.648158 Fe\n0.495415 0.508305 0.834337 Fe\n0.498493 0.001383 0.750360 Fe\n0.494178 0.502846 0.917509 Fe\n0.860410 0.877502 0.812930 Fe\n0.502890 0.015751 0.914347 Fe\n0.853402 0.885036 0.980735 Fe\n0.282001 0.248013 0.121130 O\n0.264635 0.719449 0.042976 O\n0.716069 0.279647 0.041026 O\n0.260949 0.739140 0.128909 O\n0.681550 0.785085 0.042888 O\n0.700238 0.268677 0.128914 O\n0.276378 0.718065 0.207567 O\n0.281038 0.250276 0.285456 O\n0.737589 0.268582 0.207232 O\n0.761885 0.742186 0.125036 O\n0.258929 0.737487 0.295784 O\n0.684834 0.775523 0.211703 O\n0.703168 0.267710 0.295334 O\n0.287887 0.257675 0.449045 O\n0.278009 0.724895 0.372813 O\n0.743807 0.271635 0.372308 O\n0.764039 0.743219 0.290965 O\n0.265350 0.726617 0.462526 O\n0.708920 0.257040 0.462101 O\n0.680431 0.774187 0.378765 O\n0.268373 0.706819 0.542072 O\n0.265500 0.264418 0.618972 O\n0.724832 0.254626 0.541391 O\n0.757002 0.745788 0.459369 O\n0.266753 0.731859 0.625962 O\n0.286684 0.240128 0.709523 O\n0.748204 0.268545 0.622406 O\n0.275768 0.252578 0.786129 O\n0.733175 0.733369 0.547618 O\n0.267442 0.716316 0.710562 O\n0.720342 0.242212 0.711329 O\n0.735521 0.732349 0.630375 O\n0.275721 0.260018 0.874477 O\n0.267932 0.753224 0.791131 O\n0.728748 0.746686 0.713863 O\n0.735954 0.269510 0.791812 O\n0.272012 0.267023 0.952916 O\n0.272904 0.718938 0.877981 O\n0.719469 0.263650 0.877646 O\n0.721639 0.757115 0.791300 O\n0.267251 0.744272 0.958239 O\n0.728177 0.740753 0.878532 O\n0.716544 0.282109 0.958893 O\n0.732970 0.760838 0.956010 O\n",
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],
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"volume": 939.2204155163884,
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"formula_full": "Zn11 Fe22 O44",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:01.457000Z",
"spacegroup": 1
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{
"id": "mp-29747",
"created_at": "2022-09-04T14:41:08.068490Z",
"structure_string": "Ta8 Mn22 O42\n1.0\n2.725351 -4.720447 0.000000\n2.725351 4.720447 0.000000\n0.000000 0.000000 34.361202\nTa Mn O\n8 22 42\ndirect\n0.333333 0.666667 0.070835 Ta\n0.666667 0.333333 0.429165 Ta\n0.666667 0.333333 0.929165 Ta\n0.333333 0.666667 0.570835 Ta\n0.000000 0.000000 0.205297 Ta\n0.000000 0.000000 0.294703 Ta\n0.000000 0.000000 0.794703 Ta\n0.000000 0.000000 0.705297 Ta\n0.000000 0.000000 0.087747 Mn\n0.000000 0.000000 0.412253 Mn\n0.000000 0.000000 0.912253 Mn\n0.000000 0.000000 0.587747 Mn\n0.333333 0.666667 0.980150 Mn\n0.666667 0.333333 0.519850 Mn\n0.666667 0.333333 0.019850 Mn\n0.333333 0.666667 0.480150 Mn\n0.333333 0.666667 0.156906 Mn\n0.666667 0.333333 0.343094 Mn\n0.666667 0.333333 0.843094 Mn\n0.333333 0.666667 0.656906 Mn\n0.666667 0.333333 0.134954 Mn\n0.333333 0.666667 0.365046 Mn\n0.333333 0.666667 0.865046 Mn\n0.666667 0.333333 0.634954 Mn\n0.666667 0.333333 0.226285 Mn\n0.333333 0.666667 0.273715 Mn\n0.333333 0.666667 0.773715 Mn\n0.666667 0.333333 0.726285 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.647980 0.696312 0.036482 O\n0.303688 0.951668 0.036482 O\n0.048332 0.352020 0.036482 O\n0.951668 0.303688 0.463518 O\n0.352020 0.048332 0.463518 O\n0.696312 0.647980 0.463518 O\n0.352020 0.303688 0.963518 O\n0.696312 0.048332 0.963518 O\n0.951668 0.647980 0.963518 O\n0.048332 0.696312 0.536482 O\n0.647980 0.951668 0.536482 O\n0.303688 0.352020 0.536482 O\n0.346246 0.382511 0.106532 O\n0.617489 0.963735 0.106532 O\n0.036265 0.653754 0.106532 O\n0.963735 0.617489 0.393468 O\n0.653754 0.036265 0.393468 O\n0.382511 0.346246 0.393468 O\n0.653754 0.617489 0.893468 O\n0.382511 0.036265 0.893468 O\n0.963735 0.346246 0.893468 O\n0.036265 0.382511 0.606532 O\n0.346246 0.963735 0.606532 O\n0.617489 0.653754 0.606532 O\n0.699951 0.668010 0.180950 O\n0.331990 0.031941 0.180950 O\n0.968059 0.300049 0.180950 O\n0.031941 0.331990 0.319050 O\n0.300049 0.968059 0.319050 O\n0.668010 0.699951 0.319050 O\n0.300049 0.331990 0.819050 O\n0.668010 0.968059 0.819050 O\n0.031941 0.699951 0.819050 O\n0.968059 0.668010 0.680950 O\n0.699951 0.031941 0.680950 O\n0.331990 0.300049 0.680950 O\n0.275884 0.275884 0.250000 O\n0.724116 0.000000 0.250000 O\n0.000000 0.724116 0.250000 O\n0.724116 0.724116 0.750000 O\n0.275884 0.000000 0.750000 O\n0.000000 0.275884 0.750000 O\n",
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"formula_full": "Ta8 Mn22 O42",
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{
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"structure_string": "Mg3 Fe22 O36\n1.0\n4.472812 0.055373 3.202442\n1.672632 4.153642 3.205787\n0.522920 0.383437 32.979865\nMg Fe O\n3 22 36\ndirect\n0.327937 0.331073 0.885402 Mg\n0.500000 0.500000 0.916667 Mg\n0.672063 0.668927 0.947931 Mg\n0.122080 0.137281 0.029449 Fe\n0.329977 0.331982 0.062269 Fe\n0.137953 0.139186 0.194534 Fe\n0.334510 0.334959 0.226071 Fe\n0.652362 0.649771 0.115260 Fe\n0.142061 0.144437 0.358442 Fe\n0.849366 0.847504 0.146787 Fe\n0.338520 0.339398 0.390319 Fe\n0.656966 0.655025 0.278871 Fe\n0.146578 0.149615 0.522700 Fe\n0.853422 0.850385 0.310634 Fe\n0.343034 0.344975 0.554463 Fe\n0.661480 0.660602 0.443014 Fe\n0.150634 0.152496 0.686546 Fe\n0.857939 0.855563 0.474891 Fe\n0.347638 0.350229 0.718073 Fe\n0.665490 0.665041 0.607262 Fe\n0.157053 0.137135 0.850295 Fe\n0.862047 0.860814 0.638799 Fe\n0.670023 0.668018 0.771065 Fe\n0.877920 0.862719 0.803885 Fe\n0.842947 0.862865 0.983038 Fe\n0.053109 0.722159 0.078094 O\n0.429974 0.053250 0.126759 O\n0.713590 0.435083 0.020598 O\n0.262564 0.554254 0.159363 O\n0.551156 0.934853 0.050590 O\n0.059399 0.725947 0.241941 O\n0.929512 0.257344 0.099593 O\n0.437116 0.057815 0.290575 O\n0.725530 0.429366 0.181566 O\n0.265725 0.560533 0.323611 O\n0.553298 0.931800 0.214518 O\n0.063925 0.730998 0.406280 O\n0.931836 0.264075 0.262790 O\n0.441021 0.062790 0.454846 O\n0.729709 0.434253 0.345491 O\n0.270291 0.565747 0.487842 O\n0.558979 0.937210 0.378487 O\n0.068164 0.735925 0.570544 O\n0.936075 0.269002 0.427053 O\n0.446702 0.068200 0.618815 O\n0.734275 0.439467 0.509723 O\n0.274470 0.570634 0.651767 O\n0.562884 0.942185 0.542759 O\n0.070488 0.742656 0.733740 O\n0.940601 0.274053 0.591392 O\n0.448844 0.065147 0.782744 O\n0.737436 0.445746 0.673970 O\n0.286410 0.564917 0.812736 O\n0.570026 0.946750 0.706574 O\n0.087349 0.737734 0.905763 O\n0.946891 0.277841 0.755240 O\n0.429900 0.083528 0.959587 O\n0.743303 0.449895 0.839869 O\n0.256697 0.550105 0.993464 O\n0.570100 0.916472 0.873746 O\n0.912651 0.262266 0.927570 O\n",
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},
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"structure_string": "Sr8 Ca24 Co32 O80\n1.0\n0.087881 0.003046 10.686100\n11.146759 0.006797 0.090850\n-5.608222 15.354310 -5.384640\nSr Ca Co O\n8 24 32 80\ndirect\n0.309859 0.563805 0.611559 Sr\n0.806211 0.059210 0.611202 Sr\n0.197592 0.439824 0.890936 Sr\n0.057898 0.297395 0.610813 Sr\n0.058264 0.801110 0.611317 Sr\n0.556884 0.298509 0.611433 Sr\n0.446213 0.200707 0.888866 Sr\n0.943848 0.199827 0.383974 Sr\n0.305313 0.066662 0.110168 Ca\n0.308058 0.064580 0.605308 Ca\n0.304973 0.568083 0.112574 Ca\n0.802229 0.067326 0.108055 Ca\n0.806871 0.565018 0.110201 Ca\n0.805695 0.565385 0.608831 Ca\n0.195862 0.433715 0.388897 Ca\n0.198431 0.933989 0.389495 Ca\n0.197109 0.935666 0.893577 Ca\n0.694563 0.433372 0.389403 Ca\n0.700363 0.432464 0.892592 Ca\n0.692969 0.929745 0.389171 Ca\n0.693995 0.936280 0.890728 Ca\n0.055930 0.293706 0.110884 Ca\n0.056187 0.791581 0.110644 Ca\n0.555587 0.293766 0.111935 Ca\n0.554318 0.795326 0.111316 Ca\n0.558758 0.794511 0.608584 Ca\n0.444984 0.204617 0.388796 Ca\n0.448878 0.707950 0.390768 Ca\n0.445098 0.711573 0.892791 Ca\n0.947147 0.207015 0.892572 Ca\n0.945527 0.706315 0.388536 Ca\n0.947591 0.706051 0.892079 Ca\n0.005862 0.000936 0.001117 Co\n0.002177 0.997116 0.495004 Co\n0.006973 0.500281 0.003645 Co\n0.001600 0.499329 0.496160 Co\n0.506368 0.002226 0.004102 Co\n0.502745 0.997358 0.495967 Co\n0.506825 0.501911 0.003441 Co\n0.503075 0.497414 0.494236 Co\n0.255624 0.252076 0.003368 Co\n0.252208 0.247093 0.494049 Co\n0.256936 0.753123 0.004439 Co\n0.254942 0.749922 0.496653 Co\n0.757262 0.251348 0.003595 Co\n0.750598 0.247833 0.496206 Co\n0.756037 0.750658 0.000923 Co\n0.752097 0.745537 0.495226 Co\n0.108751 0.090751 0.244938 Co\n0.110594 0.092602 0.753927 Co\n0.108316 0.594982 0.250174 Co\n0.106821 0.599910 0.749973 Co\n0.604914 0.093424 0.249387 Co\n0.607677 0.091338 0.747808 Co\n0.606517 0.593088 0.247819 Co\n0.615370 0.601652 0.754433 Co\n0.358212 0.406562 0.250089 Co\n0.367314 0.410201 0.753871 Co\n0.358532 0.905615 0.250543 Co\n0.363377 0.905275 0.750198 Co\n0.857883 0.409397 0.249775 Co\n0.859335 0.409015 0.753038 Co\n0.857418 0.901587 0.246754 Co\n0.858892 0.902260 0.753965 Co\n0.128101 0.121920 0.488767 O\n0.124851 0.124368 0.990036 O\n0.123580 0.623391 0.482008 O\n0.123010 0.626624 0.991094 O\n0.621679 0.121264 0.483251 O\n0.627589 0.120498 0.990661 O\n0.627261 0.620029 0.486592 O\n0.628901 0.628294 0.989959 O\n0.132589 0.386439 0.016539 O\n0.129080 0.381986 0.503800 O\n0.141175 0.873108 0.013515 O\n0.131579 0.883929 0.505743 O\n0.642908 0.374392 0.014640 O\n0.630677 0.384218 0.507237 O\n0.631606 0.885673 0.014131 O\n0.630002 0.872108 0.507110 O\n0.368030 0.113801 0.482676 O\n0.377428 0.112468 0.993021 O\n0.378236 0.614620 0.486083 O\n0.373510 0.631545 0.992834 O\n0.873220 0.110988 0.488094 O\n0.868608 0.126255 0.989415 O\n0.874340 0.613215 0.486388 O\n0.877267 0.610950 0.988586 O\n0.385727 0.383298 0.017434 O\n0.377459 0.375450 0.503007 O\n0.386241 0.883497 0.017014 O\n0.381891 0.878382 0.509797 O\n0.885968 0.382224 0.016685 O\n0.874927 0.378975 0.507239 O\n0.883515 0.877351 0.014012 O\n0.877198 0.871665 0.502125 O\n0.088308 0.098398 0.137476 O\n0.082768 0.088358 0.642553 O\n0.087629 0.603399 0.142530 O\n0.075217 0.592192 0.637533 O\n0.588228 0.103884 0.142986 O\n0.578930 0.090633 0.637867 O\n0.587764 0.601391 0.140674 O\n0.586372 0.599878 0.643079 O\n0.445498 0.398247 0.358015 O\n0.449805 0.407785 0.863545 O\n0.444112 0.897835 0.358026 O\n0.451489 0.899920 0.859101 O\n0.944522 0.407285 0.358314 O\n0.942602 0.395951 0.859966 O\n0.944786 0.900663 0.356523 O\n0.946046 0.899357 0.863744 O\n0.337391 0.288942 0.144080 O\n0.336195 0.294248 0.645530 O\n0.339767 0.787718 0.144435 O\n0.335176 0.795833 0.640800 O\n0.840465 0.288422 0.144865 O\n0.829248 0.297536 0.643899 O\n0.836686 0.783912 0.140277 O\n0.831321 0.791567 0.644272 O\n0.188571 0.208043 0.351010 O\n0.191837 0.206995 0.860959 O\n0.195296 0.710151 0.355538 O\n0.195075 0.713663 0.857154 O\n0.685573 0.210684 0.355271 O\n0.692621 0.208947 0.854519 O\n0.690930 0.707436 0.353978 O\n0.702361 0.717520 0.861748 O\n0.423455 0.065867 0.248807 O\n0.425173 0.062205 0.743044 O\n0.425445 0.567014 0.249699 O\n0.438061 0.572774 0.758763 O\n0.925638 0.055672 0.239202 O\n0.932238 0.062976 0.758453 O\n0.925076 0.569574 0.248968 O\n0.926819 0.570039 0.751964 O\n0.175622 0.432151 0.249613 O\n0.186850 0.444119 0.751229 O\n0.175926 0.929872 0.248645 O\n0.186973 0.935897 0.759438 O\n0.674940 0.431406 0.249208 O\n0.682299 0.442029 0.759277 O\n0.676616 0.932230 0.250024 O\n0.675666 0.929551 0.751083 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.382949349624328,
"density_atomic": 0.07871444860407467,
"volume": 1829.3973032105544,
"volume_molar": 7.650616712429415,
"formula_full": "Sr8 Ca24 Co32 O80",
"formula_reduced": "SrCa3(Co2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -995.06162657,
"energy_per_atom": -6.910150184513889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.68562657,
"band_gap": 0.0163000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9501011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.461000Z",
"spacegroup": 1
},
{
"id": "mp-1199284",
"created_at": "2022-09-04T14:46:35.766721Z",
"structure_string": "Gd16 Ga4 Sb4 S36\n1.0\n0.000000 -6.993323 -7.101640\n0.000000 -6.993323 7.101640\n-13.643585 0.000000 0.000000\nGd Ga Sb S\n16 4 4 36\ndirect\n0.127621 0.090954 0.814101 Gd\n0.909046 0.872379 0.185899 Gd\n0.627621 0.590954 0.685899 Gd\n0.409046 0.372379 0.314101 Gd\n0.335962 0.320426 0.600967 Gd\n0.679574 0.664038 0.399033 Gd\n0.835962 0.820426 0.899033 Gd\n0.179574 0.164038 0.100967 Gd\n0.625496 0.043008 0.681612 Gd\n0.956992 0.374504 0.318388 Gd\n0.125496 0.543008 0.818388 Gd\n0.456992 0.874504 0.181612 Gd\n0.449671 0.327477 0.896180 Gd\n0.672523 0.550329 0.103820 Gd\n0.949671 0.827477 0.603820 Gd\n0.172523 0.050329 0.396180 Gd\n0.385995 0.824132 0.907812 Ga\n0.175868 0.614005 0.092188 Ga\n0.885995 0.324132 0.592188 Ga\n0.675868 0.114005 0.407812 Ga\n0.328704 0.831737 0.612988 Sb\n0.168263 0.671296 0.387012 Sb\n0.828704 0.331737 0.887012 Sb\n0.668263 0.171296 0.112988 Sb\n0.164426 0.015369 0.599411 S\n0.984631 0.835574 0.400589 S\n0.664426 0.515369 0.900589 S\n0.484631 0.335574 0.099411 S\n0.664952 0.146493 0.918727 S\n0.853507 0.335048 0.081273 S\n0.164952 0.646493 0.581273 S\n0.353507 0.835048 0.418727 S\n0.204830 0.817974 0.802218 S\n0.182026 0.795170 0.197782 S\n0.704830 0.317974 0.697782 S\n0.682026 0.295170 0.302218 S\n0.574740 0.821505 0.809628 S\n0.178495 0.425260 0.190372 S\n0.074740 0.321505 0.690372 S\n0.678495 0.925260 0.309628 S\n0.871964 0.128036 0.500000 S\n0.371964 0.628036 -0.000000 S\n0.491223 0.118638 0.507752 S\n0.881362 0.508777 0.492248 S\n0.991223 0.618638 0.992248 S\n0.381362 0.008777 0.007752 S\n0.680278 0.813720 0.567851 S\n0.186280 0.319722 0.432149 S\n0.180278 0.313720 0.932149 S\n0.686280 0.819722 0.067851 S\n0.881376 0.003933 0.750985 S\n0.996067 0.118624 0.249015 S\n0.381376 0.503933 0.749015 S\n0.496067 0.618624 0.250985 S\n0.500158 0.499842 0.500000 S\n0.000158 0.999842 -0.000000 S\n0.390245 0.141455 0.754120 S\n0.858545 0.609755 0.245880 S\n0.890245 0.641455 0.745880 S\n0.358545 0.109755 0.254120 S\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Gd",
"Ga",
"Sb",
"S"
],
"chemical_system": "Ga-Gd-S-Sb",
"density": 5.435838265241365,
"density_atomic": 0.044274178670546394,
"volume": 1355.191712227409,
"volume_molar": 13.601925413031449,
"formula_full": "Gd16 Ga4 Sb4 S36",
"formula_reduced": "Gd4GaSbS9",
"formula_anonymous": "ABC4D9",
"energy": -513.4870429399999,
"energy_per_atom": -8.558117382333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.3790429399999,
"band_gap": 1.5180000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9527216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.521000Z",
"spacegroup": 41
}
]
}