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{
"id": "mp-1226029",
"created_at": "2022-09-04T14:42:55.797681Z",
"structure_string": "Fe14 Cu7 P18 O72\n1.0\n9.891902 0.000000 0.000000\n2.178624 10.916078 0.000000\n3.919234 3.516490 11.743791\nFe Cu P O\n14 7 18 72\ndirect\n0.015689 0.533211 0.868011 Fe\n0.348934 0.199143 0.534730 Fe\n0.682297 0.866612 0.201042 Fe\n0.651066 0.800857 0.465270 Fe\n0.984311 0.466789 0.131989 Fe\n0.317703 0.133388 0.798958 Fe\n0.902285 0.377010 0.573133 Fe\n0.235501 0.043719 0.239721 Fe\n0.569242 0.710599 0.906331 Fe\n0.764499 0.956281 0.760279 Fe\n0.097715 0.622990 0.426867 Fe\n0.430758 0.289401 0.093669 Fe\n0.333361 0.666841 0.666441 Fe\n0.666639 0.333159 0.333559 Fe\n0.888999 0.307772 0.840931 Cu\n0.221034 0.974974 0.507069 Cu\n0.554274 0.641636 0.173729 Cu\n0.778966 0.025026 0.492931 Cu\n0.111001 0.692228 0.159069 Cu\n0.445726 0.358364 0.826271 Cu\n0.000000 0.000000 0.000000 Cu\n0.825996 0.578701 0.342488 P\n0.157291 0.242370 0.008986 P\n0.492459 0.911956 0.675874 P\n0.842709 0.757630 0.991014 P\n0.174004 0.421299 0.657512 P\n0.507541 0.088044 0.324126 P\n0.999934 0.771908 0.628972 P\n0.333223 0.438515 0.295749 P\n0.665852 0.105738 0.961965 P\n0.666777 0.561485 0.704251 P\n0.000066 0.228092 0.371028 P\n0.334148 0.894262 0.038035 P\n0.949492 0.902847 0.279050 P\n0.282578 0.569502 0.946288 P\n0.615904 0.236110 0.612934 P\n0.717422 0.430498 0.053712 P\n0.050508 0.097153 0.720950 P\n0.384096 0.763890 0.387066 P\n0.744651 0.715623 0.339564 O\n0.076870 0.380079 0.006625 O\n0.411330 0.049063 0.672752 O\n0.923130 0.619921 0.993375 O\n0.255349 0.284377 0.660436 O\n0.588670 0.950937 0.327248 O\n0.725408 0.484707 0.358466 O\n0.054850 0.149307 0.024604 O\n0.391440 0.818159 0.692350 O\n0.945150 0.850693 0.975396 O\n0.274592 0.515293 0.641534 O\n0.608560 0.181841 0.307650 O\n0.834432 0.902307 0.394458 O\n0.166933 0.569183 0.061144 O\n0.500397 0.236177 0.727633 O\n0.833067 0.430817 0.938856 O\n0.165568 0.097693 0.605542 O\n0.499603 0.763823 0.272367 O\n0.713676 0.337508 0.582821 O\n0.047224 0.004066 0.249594 O\n0.380394 0.670812 0.916412 O\n0.952776 0.995934 0.750406 O\n0.286324 0.662492 0.417179 O\n0.619606 0.329188 0.083588 O\n0.003003 0.719911 0.531807 O\n0.336419 0.386517 0.198410 O\n0.668991 0.053269 0.865023 O\n0.663581 0.613483 0.801590 O\n0.996997 0.280089 0.468193 O\n0.331009 0.946731 0.134977 O\n0.147715 0.817106 0.611604 O\n0.481160 0.483554 0.278326 O\n0.812014 0.153308 0.943914 O\n0.518840 0.516446 0.721674 O\n0.852285 0.182894 0.388396 O\n0.187986 0.846692 0.056086 O\n0.790805 0.452148 0.701571 O\n0.124189 0.118638 0.368337 O\n0.459365 0.785446 0.034919 O\n0.875811 0.881362 0.631663 O\n0.209195 0.547852 0.298429 O\n0.540635 0.214554 0.965081 O\n0.628560 0.566629 0.040247 O\n0.961528 0.233667 0.707099 O\n0.294717 0.899791 0.373584 O\n0.038472 0.766333 0.292901 O\n0.371440 0.433371 0.959753 O\n0.705283 0.100209 0.626416 O\n0.972068 0.668631 0.745103 O\n0.305691 0.335024 0.411776 O\n0.639538 0.002404 0.077960 O\n0.694309 0.664976 0.588224 O\n0.027932 0.331369 0.254897 O\n0.360462 0.997596 0.922040 O\n0.061173 0.407665 0.776438 O\n0.395220 0.073962 0.443055 O\n0.729654 0.741831 0.109644 O\n0.604780 0.926038 0.556945 O\n0.938827 0.592335 0.223562 O\n0.270346 0.258169 0.890356 O\n0.874954 0.926060 0.181809 O\n0.208095 0.592634 0.848833 O\n0.541627 0.259228 0.515330 O\n0.791905 0.407366 0.151167 O\n0.125046 0.073940 0.818191 O\n0.458373 0.740772 0.484670 O\n0.908273 0.541159 0.436682 O\n0.239677 0.206185 0.103226 O\n0.574942 0.874526 0.770047 O\n0.760323 0.793815 0.896774 O\n0.091727 0.458841 0.563318 O\n0.425058 0.125474 0.229953 O\n",
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P",
"density": 3.844772018395261,
"density_atomic": 0.08753227775702167,
"volume": 1268.1036395296567,
"volume_molar": 6.879908662626931,
"formula_full": "Fe14 Cu7 P18 O72",
"formula_reduced": "Fe14Cu7(PO4)18",
"formula_anonymous": "A7B14C18D72",
"energy": -844.94158756,
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"updated_at": "2021-11-28T01:35:57.042000Z",
"spacegroup": 2
},
{
"id": "mp-766493",
"created_at": "2022-09-04T14:44:27.095752Z",
"structure_string": "Mn21 O40\n1.0\n-6.553444 6.553444 4.176498\n6.553444 -6.553444 4.176498\n6.553444 6.553444 -4.176498\nMn O\n21 40\ndirect\n0.777404 0.828703 0.355065 Mn\n0.173863 0.023515 0.448696 Mn\n0.979752 0.929322 0.151375 Mn\n0.777947 0.828377 0.848625 Mn\n0.500000 0.500000 0.000000 Mn\n0.171623 0.020248 0.949570 Mn\n0.473638 0.422339 0.644935 Mn\n0.878946 0.624824 0.253033 Mn\n0.374087 0.121054 0.745878 Mn\n0.577661 0.222596 0.051299 Mn\n0.775525 0.324263 0.350523 Mn\n0.675737 0.026259 0.451262 Mn\n0.574997 0.224475 0.548738 Mn\n0.274832 0.826137 0.849652 Mn\n0.976485 0.425180 0.150348 Mn\n0.171297 0.526362 0.948701 Mn\n0.375176 0.628209 0.254122 Mn\n0.973741 0.425003 0.649477 Mn\n0.371791 0.625913 0.746967 Mn\n0.070678 0.222053 0.050430 Mn\n0.574820 0.725168 0.551304 Mn\n0.535240 0.604301 0.356383 O\n0.015608 0.047470 0.345165 O\n0.844548 0.976363 0.043925 O\n0.199377 0.155452 0.131814 O\n0.023637 0.067563 0.868186 O\n0.930265 0.785832 0.433153 O\n0.352678 0.497112 0.566847 O\n0.527129 0.583480 0.830484 O\n0.752996 0.696645 0.169516 O\n0.420068 0.263329 0.465433 O\n0.103658 0.870964 0.256573 O\n0.702305 0.670444 0.654835 O\n0.932437 0.800623 0.956075 O\n0.247918 0.178857 0.643617 O\n0.814332 0.446523 0.543476 O\n0.416520 0.247004 0.943650 O\n0.647786 0.378375 0.243694 O\n0.553477 0.096953 0.367808 O\n0.595907 0.352214 0.730589 O\n0.821143 0.464760 0.069061 O\n0.998744 0.552665 0.333597 O\n0.329556 0.984392 0.031862 O\n0.152914 0.896342 0.767306 O\n0.903047 0.270855 0.456524 O\n0.334853 0.001256 0.553922 O\n0.502888 0.069735 0.855566 O\n0.736671 0.202105 0.156739 O\n0.214168 0.647322 0.144434 O\n0.447335 0.780932 0.446078 O\n0.045365 0.579932 0.843261 O\n0.729145 0.185668 0.632192 O\n0.129036 0.385609 0.232694 O\n0.219068 0.665147 0.666403 O\n0.395699 0.752082 0.930939 O\n0.952530 0.297695 0.968138 O\n0.621625 0.865318 0.269411 O\n0.797895 0.954635 0.534567 O\n0.303355 0.472871 0.056350 O\n0.134682 0.404093 0.756306 O\n0.614391 0.847086 0.743427 O\n",
"nsites": 61,
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"elements": [
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"chemical_system": "Mn-O",
"density": 4.151273859551081,
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"volume": 717.4827341495119,
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"formula_full": "Mn21 O40",
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"energy": -499.30764702,
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"updated_at": "2021-11-28T01:36:36.419000Z",
"spacegroup": 82
},
{
"id": "mp-1229144",
"created_at": "2022-09-04T14:45:05.286360Z",
"structure_string": "Ba10 Y5 Fe15 O36\n1.0\n-8.866653 0.000000 0.000000\n-0.118722 -8.933456 0.000000\n1.813880 3.529750 11.914303\nBa Y Fe O\n10 5 15 36\ndirect\n0.933340 0.379657 0.174928 Ba\n0.128163 0.759673 0.173794 Ba\n0.340390 0.172143 0.179031 Ba\n0.540028 0.568879 0.179022 Ba\n0.735102 0.974863 0.181009 Ba\n0.066660 0.620343 0.825072 Ba\n0.264898 0.025137 0.818991 Ba\n0.459972 0.431121 0.820978 Ba\n0.659610 0.827857 0.820969 Ba\n0.871837 0.240327 0.826206 Ba\n0.800389 0.101577 0.499686 Y\n0.600713 0.701742 0.499919 Y\n0.399287 0.298258 0.500081 Y\n0.199611 0.898423 0.500314 Y\n0.000000 0.500000 0.500000 Y\n0.069101 0.135707 0.340676 Fe\n0.869976 0.741568 0.350248 Fe\n0.670482 0.343806 0.350332 Fe\n0.467111 0.936004 0.340385 Fe\n0.270112 0.534934 0.341610 Fe\n0.130024 0.258432 0.649752 Fe\n0.930899 0.864293 0.659324 Fe\n0.729888 0.465066 0.658390 Fe\n0.532889 0.063996 0.659615 Fe\n0.329518 0.656194 0.649668 Fe\n0.000000 0.000000 0.000000 Fe\n0.804088 0.599575 0.002377 Fe\n0.597847 0.201532 0.001395 Fe\n0.402153 0.798468 0.998605 Fe\n0.195912 0.400425 0.997623 Fe\n0.979819 0.956374 0.381503 O\n0.778284 0.555208 0.386684 O\n0.571173 0.145976 0.381534 O\n0.374853 0.752443 0.379775 O\n0.176128 0.349472 0.377186 O\n0.020181 0.043626 0.618497 O\n0.823872 0.650528 0.622814 O\n0.625147 0.247557 0.620225 O\n0.428827 0.854024 0.618466 O\n0.221716 0.444792 0.613316 O\n0.035916 0.069693 0.178699 O\n0.820043 0.676327 0.170633 O\n0.638153 0.265537 0.170010 O\n0.432714 0.872526 0.178963 O\n0.245470 0.466890 0.182225 O\n0.179957 0.323673 0.829367 O\n0.964084 0.930307 0.821301 O\n0.754530 0.533110 0.817775 O\n0.567286 0.127474 0.821037 O\n0.361847 0.734463 0.829990 O\n0.881790 0.814042 0.997842 O\n0.679897 0.405191 0.995361 O\n0.500000 0.000000 0.000000 O\n0.320103 0.594809 0.004639 O\n0.118210 0.185958 0.002158 O\n0.884125 0.249925 0.383860 O\n0.668512 0.856911 0.382215 O\n0.472021 0.455484 0.383991 O\n0.275654 0.052338 0.380824 O\n0.080859 0.648049 0.376741 O\n0.919141 0.351951 0.623259 O\n0.724346 0.947662 0.619176 O\n0.527979 0.544516 0.616009 O\n0.331488 0.143089 0.617785 O\n0.115875 0.750075 0.616140 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
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"volume": 943.7302064170341,
"volume_molar": 8.611024458344295,
"formula_full": "Ba10 Y5 Fe15 O36",
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"energy": -517.8638088600001,
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"spacegroup": 2
},
{
"id": "mp-849596",
"created_at": "2022-09-04T14:45:30.077166Z",
"structure_string": "Mn21 O40\n1.0\n4.203005 4.138053 0.000000\n-4.203005 4.138053 0.000000\n0.000000 4.079485 20.703927\nMn O\n21 40\ndirect\n0.600651 0.500340 0.649406 Mn\n0.798602 0.699805 0.251749 Mn\n0.699996 0.099815 0.450151 Mn\n0.702716 0.590566 0.947244 Mn\n0.900060 0.800113 0.549816 Mn\n0.706212 0.104570 0.949306 Mn\n0.900185 0.300004 0.549849 Mn\n0.091452 0.499792 0.152879 Mn\n0.996563 0.903580 0.845522 Mn\n0.895430 0.293788 0.050694 Mn\n0.100153 0.500829 0.649378 Mn\n0.299977 0.698658 0.251101 Mn\n0.199887 0.099940 0.450184 Mn\n0.096420 0.003437 0.154478 Mn\n0.167594 0.832406 0.000000 Mn\n0.301342 0.700023 0.748899 Mn\n0.499171 0.899847 0.350622 Mn\n0.300195 0.201398 0.748251 Mn\n0.499660 0.399349 0.350594 Mn\n0.500208 0.908548 0.847121 Mn\n0.409434 0.297284 0.052756 Mn\n0.719188 0.655032 0.345341 O\n0.714172 0.149195 0.356254 O\n0.679727 0.544555 0.555575 O\n0.875437 0.747883 0.158471 O\n0.685600 0.050539 0.544029 O\n0.739211 0.688125 0.851936 O\n0.944532 0.879459 0.455880 O\n0.664351 0.513707 0.044543 O\n0.855655 0.720923 0.643772 O\n0.054496 0.919637 0.247158 O\n0.750572 0.119289 0.853739 O\n0.949461 0.314400 0.455971 O\n0.679996 0.059245 0.041567 O\n0.850805 0.285828 0.643746 O\n0.048386 0.484725 0.246125 O\n0.924313 0.852579 0.940821 O\n0.940755 0.320004 0.958433 O\n0.114686 0.549907 0.555610 O\n0.310324 0.750289 0.157427 O\n0.120541 0.055468 0.544120 O\n0.080363 0.945504 0.752842 O\n0.085713 0.451587 0.743178 O\n0.880711 0.249428 0.146261 O\n0.285077 0.649690 0.344708 O\n0.279077 0.144345 0.356228 O\n0.126428 0.529920 0.058493 O\n0.350310 0.714923 0.655292 O\n0.548413 0.914287 0.256822 O\n0.249711 0.689676 0.842573 O\n0.450093 0.885314 0.444390 O\n0.344968 0.280812 0.654659 O\n0.544495 0.479091 0.256625 O\n0.147421 0.075687 0.059179 O\n0.252117 0.124563 0.841529 O\n0.455445 0.320273 0.444425 O\n0.515275 0.951614 0.753875 O\n0.311875 0.260789 0.148064 O\n0.520909 0.455505 0.743375 O\n0.470080 0.873572 0.941507 O\n0.486293 0.335649 0.955457 O\n",
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"elements": [
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"formula_full": "Mn21 O40",
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"spacegroup": 5
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{
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{
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{
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]
}