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{
"id": "mp-1100992",
"created_at": "2022-09-04T14:47:41.201714Z",
"structure_string": "V12 Cu10 O33\n1.0\n5.521809 0.470407 -1.010463\n1.479619 9.102555 16.502624\n-0.646450 -1.009086 13.458457\nV Cu O\n12 10 33\ndirect\n0.035173 0.240922 0.231138 V\n0.169505 0.572466 0.229042 V\n0.169688 0.895076 0.237957 V\n0.230241 0.274642 0.661412 V\n0.241861 0.592754 0.682913 V\n0.254060 0.939387 0.648129 V\n0.760621 0.058889 0.349460 V\n0.727870 0.402440 0.344392 V\n0.696570 0.752379 0.312464 V\n0.992343 0.097974 0.763170 V\n0.952110 0.432722 0.771089 V\n0.997469 0.759217 0.773208 V\n0.201804 0.568461 0.464875 Cu\n0.251946 0.150955 0.030108 Cu\n0.272709 0.461451 0.056685 Cu\n0.248520 0.811601 0.013533 Cu\n0.616159 0.175484 0.438742 Cu\n0.644922 0.523060 0.424961 Cu\n0.627011 0.808822 0.493793 Cu\n0.740068 0.173949 0.981229 Cu\n0.729124 0.533004 0.968346 Cu\n0.733127 0.874102 0.949436 Cu\n0.055651 0.019640 0.167385 O\n0.038191 0.359461 0.180615 O\n0.090468 0.683270 0.200838 O\n0.066306 0.051864 0.357413 O\n0.041145 0.421339 0.347826 O\n0.011456 0.763785 0.327209 O\n0.326139 0.107069 0.455921 O\n0.267977 0.432694 0.514489 O\n0.316507 0.746539 0.521439 O\n0.273872 0.145570 0.711528 O\n0.258189 0.487298 0.694829 O\n0.310694 0.795892 0.741693 O\n0.415224 0.181103 0.879340 O\n0.431580 0.500131 0.898507 O\n0.414234 0.877745 0.842867 O\n0.572638 0.141897 0.140064 O\n0.576465 0.480824 0.134674 O\n0.558598 0.830870 0.103689 O\n0.739191 0.198452 0.282477 O\n0.534486 0.501179 0.310075 O\n0.530665 0.843440 0.293910 O\n0.721133 0.233430 0.507651 O\n0.699434 0.578839 0.494278 O\n0.728442 0.889598 0.523545 O\n0.912492 0.269128 0.649477 O\n0.922567 0.593889 0.670550 O\n0.935158 0.944871 0.633065 O\n0.932544 0.305853 0.836230 O\n0.962870 0.630561 0.841373 O\n0.952260 0.980393 0.810196 O\n0.038035 0.002595 0.984728 O\n0.034300 0.321224 0.024835 O\n0.015591 0.675235 0.994003 O\n",
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"density_atomic": 0.07337384098337205,
"volume": 749.5859459294775,
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"formula_full": "V12 Cu10 O33",
"formula_reduced": "V12Cu10O33",
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"energy": -410.5683702600001,
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"updated_at": "2021-11-28T01:38:17.914000Z",
"spacegroup": 1
},
{
"id": "mp-675164",
"created_at": "2022-09-04T14:42:15.099687Z",
"structure_string": "La12 Cu10 O31\n1.0\n5.819174 3.336329 0.000000\n-5.819174 3.336329 0.000000\n0.000000 0.041868 20.684097\nLa Cu O\n12 10 31\ndirect\n0.999706 0.999698 0.128965 La\n0.986112 0.000006 0.386336 La\n0.999994 0.013888 0.613664 La\n0.000302 0.000294 0.871035 La\n0.665925 0.333069 0.129709 La\n0.665121 0.328998 0.617450 La\n0.671002 0.334879 0.382550 La\n0.666931 0.334075 0.870291 La\n0.333114 0.667172 0.870989 La\n0.333154 0.649831 0.382512 La\n0.350169 0.666846 0.617488 La\n0.332828 0.666886 0.129011 La\n0.159342 0.329975 0.255626 Cu\n0.170543 0.334673 0.744092 Cu\n0.166384 0.332984 0.000013 Cu\n0.665327 0.829457 0.255908 Cu\n0.667016 0.833616 0.999987 Cu\n0.670025 0.840658 0.744374 Cu\n0.161182 0.838818 0.500000 Cu\n0.166380 0.833620 0.000000 Cu\n0.170660 0.839906 0.256424 Cu\n0.160094 0.829340 0.743576 Cu\n0.007490 0.992510 0.500000 O\n0.000945 0.999055 0.000000 O\n0.667144 0.000241 0.327670 O\n0.648405 0.006125 0.574207 O\n0.668932 0.001982 0.076131 O\n0.995037 0.332415 0.180043 O\n0.997635 0.998792 0.254215 O\n0.001208 0.002365 0.745785 O\n0.325445 0.323642 0.327176 O\n0.338613 0.337313 0.819667 O\n0.357158 0.342806 0.577866 O\n0.334479 0.334522 0.076159 O\n0.004658 0.676090 0.328367 O\n0.993875 0.351595 0.425793 O\n0.998018 0.331068 0.923869 O\n0.999759 0.332856 0.672330 O\n0.662687 0.661387 0.180333 O\n0.676358 0.674555 0.672824 O\n0.657194 0.642842 0.422134 O\n0.665478 0.665521 0.923841 O\n0.332201 0.667799 0.000000 O\n0.330658 0.665960 0.256038 O\n0.334040 0.669342 0.743962 O\n0.667585 0.004963 0.819957 O\n0.013361 0.660454 0.568229 O\n0.995791 0.662321 0.819764 O\n0.999648 0.667248 0.076651 O\n0.337679 0.004209 0.180236 O\n0.323910 0.995342 0.671633 O\n0.339546 0.986639 0.431771 O\n0.332752 0.000352 0.923349 O\n",
"nsites": 53,
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"elements": [
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"O"
],
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"density": 5.785590446912043,
"density_atomic": 0.06599014679039569,
"volume": 803.1502061715933,
"volume_molar": 9.125818099978028,
"formula_full": "La12 Cu10 O31",
"formula_reduced": "La12Cu10O31",
"formula_anonymous": "A10B12C31",
"energy": -388.44703864,
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"updated_at": "2021-11-28T01:35:43.735000Z",
"spacegroup": 5
},
{
"id": "mp-698692",
"created_at": "2022-09-04T14:48:12.798479Z",
"structure_string": "Sr12 Co10 O27\n1.0\n9.567357 0.000000 0.000000\n-4.740747 8.370680 0.000000\n-4.675905 -2.732270 8.627098\nSr Co O\n12 10 27\ndirect\n0.269449 0.813762 0.370463 Sr\n0.090840 0.402992 0.129022 Sr\n0.534720 0.954274 0.861599 Sr\n0.457016 0.546383 0.642923 Sr\n0.267344 0.310922 0.865193 Sr\n0.091318 0.899746 0.627631 Sr\n0.908504 0.099147 0.376016 Sr\n0.712116 0.672534 0.131663 Sr\n0.548576 0.455504 0.360321 Sr\n0.465151 0.050611 0.142860 Sr\n0.912734 0.585571 0.869076 Sr\n0.728968 0.185350 0.624170 Sr\n0.913494 0.449938 0.337786 Co\n0.691215 0.344713 0.042364 Co\n0.502904 0.252844 0.751334 Co\n0.325691 0.167634 0.474783 Co\n0.126874 0.072003 0.184209 Co\n0.886370 0.949646 0.818579 Co\n0.685243 0.840971 0.528334 Co\n0.500213 0.750863 0.249759 Co\n0.311758 0.653787 0.957423 Co\n0.085184 0.550629 0.659558 Co\n0.640538 0.899915 0.705128 O\n0.960415 0.555280 0.194737 O\n0.804540 0.239933 0.190730 O\n0.744994 0.280090 0.890102 O\n0.626935 0.384983 0.185731 O\n0.609861 0.464229 0.891284 O\n0.589829 0.367799 0.617597 O\n0.416512 0.138113 0.882706 O\n0.393868 0.040478 0.607979 O\n0.258158 0.223139 0.614998 O\n0.213677 0.273237 0.323313 O\n0.080743 0.652020 0.502479 O\n0.027613 0.932639 0.277724 O\n0.939468 0.052287 0.669615 O\n0.918428 0.350434 0.495255 O\n0.813368 0.747170 0.712517 O\n0.744540 0.775856 0.385320 O\n0.596775 0.960047 0.383019 O\n0.581492 0.862450 0.116194 O\n0.429732 0.645602 0.398036 O\n0.393782 0.535500 0.114252 O\n0.383711 0.616891 0.823287 O\n0.253887 0.716522 0.107919 O\n0.193419 0.756490 0.806655 O\n0.086708 0.120194 0.000942 O\n0.044197 0.441312 0.803149 O\n0.376126 0.115068 0.313769 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 4.981725288092903,
"density_atomic": 0.07092161704160345,
"volume": 690.9035925006621,
"volume_molar": 8.491262623731973,
"formula_full": "Sr12 Co10 O27",
"formula_reduced": "Sr12Co10O27",
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"energy": -332.70310114000006,
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{
"id": "mp-676309",
"created_at": "2022-09-04T14:42:12.768880Z",
"structure_string": "Sr11 Ru10 O33\n1.0\n8.894832 0.000000 0.000000\n-3.565027 8.205745 0.000000\n-0.019002 -2.002954 9.527350\nSr Ru O\n11 10 33\ndirect\n0.385001 0.256675 0.042955 Sr\n0.213569 0.828131 0.127342 Sr\n0.043516 0.341840 0.211927 Sr\n0.872596 0.915306 0.300322 Sr\n0.681142 0.456294 0.408957 Sr\n0.500000 0.000000 0.500000 Sr\n0.318858 0.543706 0.591043 Sr\n0.127404 0.084694 0.699678 Sr\n0.956484 0.658160 0.788073 Sr\n0.786431 0.171869 0.872658 Sr\n0.614999 0.743325 0.957045 Sr\n0.815774 0.544853 0.090751 Ru\n0.636832 0.089788 0.182801 Ru\n0.451874 0.635741 0.271340 Ru\n0.270512 0.181005 0.366525 Ru\n0.090570 0.724451 0.452049 Ru\n0.909430 0.275549 0.547951 Ru\n0.729488 0.818995 0.633475 Ru\n0.548126 0.364259 0.728660 Ru\n0.363168 0.910212 0.817199 Ru\n0.184226 0.455147 0.909249 Ru\n0.904886 0.761813 0.049542 O\n0.723550 0.311230 0.140594 O\n0.808367 0.045940 0.095668 O\n0.500000 0.000000 0.000000 O\n0.541100 0.861229 0.227582 O\n0.633515 0.585777 0.182586 O\n0.317470 0.546890 0.087889 O\n0.362362 0.407679 0.320537 O\n0.142508 0.095596 0.193323 O\n0.449177 0.137901 0.279170 O\n0.183054 0.955621 0.412935 O\n0.273477 0.681928 0.364665 O\n0.951457 0.631944 0.272482 O\n0.000000 0.500000 0.500000 O\n0.089823 0.230857 0.458702 O\n0.768147 0.179543 0.366878 O\n0.816946 0.044379 0.587065 O\n0.910177 0.769143 0.541298 O\n0.586378 0.722644 0.448873 O\n0.637638 0.592321 0.679463 O\n0.726523 0.318072 0.635335 O\n0.413622 0.277356 0.551127 O\n0.458900 0.138771 0.772418 O\n0.550823 0.862099 0.720830 O\n0.231853 0.820457 0.633122 O\n0.276450 0.688770 0.859406 O\n0.366485 0.414223 0.817414 O\n0.048543 0.368056 0.727518 O\n0.095114 0.238187 0.950458 O\n0.191633 0.954060 0.904332 O\n0.857492 0.904404 0.806677 O\n0.000000 0.500000 0.000000 O\n0.682530 0.453110 0.912111 O\n",
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"volume": 695.3891120732691,
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"formula_full": "Sr11 Ru10 O33",
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"energy": -392.08189995,
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"spacegroup": 2
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{
"id": "mp-530277",
"created_at": "2022-09-04T14:42:12.231660Z",
"structure_string": "Li20 Co22 O42\n1.0\n10.017292 0.006704 33.359343\n1.431319 2.442685 9.101009\n0.000947 0.005276 28.593437\nLi Co O\n20 22 42\ndirect\n0.000051 0.999309 0.000103 Li\n0.142757 0.000300 0.000042 Li\n0.283435 0.999880 0.002695 Li\n0.142806 0.000691 0.333230 Li\n0.428618 0.000285 0.999871 Li\n0.285793 0.999923 0.333273 Li\n0.571450 0.992471 0.002484 Li\n0.142734 0.999694 0.666965 Li\n0.428524 0.000482 0.333239 Li\n0.714333 0.999518 0.000094 Li\n0.283454 0.007979 0.666631 Li\n0.571408 0.007529 0.330849 Li\n0.857064 0.000077 0.000060 Li\n0.429007 0.998523 0.666655 Li\n0.714239 0.999715 0.333462 Li\n0.859422 0.000120 0.330638 Li\n0.713850 0.001477 0.666679 Li\n0.000100 0.999700 0.333291 Li\n0.859403 0.992021 0.666703 Li\n0.000123 0.000306 0.666369 Li\n0.071429 0.500000 0.166667 Co\n0.214155 0.499918 0.166879 Co\n0.071546 0.499593 0.500047 Co\n0.356724 0.499445 0.167405 Co\n0.214167 0.500598 0.499964 Co\n0.500020 0.499971 0.166679 Co\n0.071312 0.500407 0.833286 Co\n0.356711 0.502271 0.499809 Co\n0.642837 0.500029 0.166655 Co\n0.213593 0.501148 0.833723 Co\n0.499872 0.500870 0.498845 Co\n0.786133 0.500555 0.165929 Co\n0.571429 0.000000 0.666667 Co\n0.356037 0.503372 0.834500 Co\n0.642987 0.503443 0.499728 Co\n0.928702 0.500082 0.166455 Co\n0.499870 0.496557 0.833605 Co\n0.786820 0.496628 0.498833 Co\n0.642985 0.499130 0.834488 Co\n0.929264 0.498852 0.499610 Co\n0.786146 0.497729 0.833524 Co\n0.928690 0.499402 0.833369 Co\n0.108642 0.238615 0.079858 O\n0.251205 0.237932 0.080394 O\n0.034215 0.761385 0.253476 O\n0.109199 0.237990 0.412699 O\n0.394212 0.238869 0.079920 O\n0.176823 0.761450 0.253744 O\n0.251111 0.239793 0.413213 O\n0.537047 0.237292 0.080456 O\n0.034222 0.760404 0.587127 O\n0.319856 0.761235 0.253703 O\n0.108635 0.239596 0.746206 O\n0.394187 0.239830 0.412970 O\n0.680002 0.239285 0.079795 O\n0.176807 0.761278 0.587160 O\n0.462855 0.760715 0.253539 O\n0.251044 0.241358 0.746099 O\n0.537033 0.241658 0.412325 O\n0.823002 0.238765 0.079631 O\n0.033658 0.762010 0.920634 O\n0.319049 0.762957 0.587346 O\n0.605810 0.762708 0.252878 O\n0.400037 0.229078 0.743061 O\n0.677237 0.229324 0.419624 O\n0.966034 0.238550 0.079590 O\n0.176692 0.761593 0.920525 O\n0.465632 0.741134 0.590224 O\n0.748645 0.761131 0.253414 O\n0.536866 0.240952 0.747237 O\n0.823930 0.237743 0.412237 O\n0.318928 0.762257 0.921096 O\n0.605991 0.759048 0.586096 O\n0.891652 0.762068 0.252940 O\n0.677225 0.258866 0.743109 O\n0.966165 0.238407 0.412808 O\n0.465620 0.770676 0.913709 O\n0.742820 0.770922 0.590272 O\n0.823809 0.237043 0.745987 O\n0.605824 0.758342 0.921008 O\n0.891813 0.758642 0.587234 O\n0.966050 0.238722 0.746173 O\n0.748670 0.760170 0.920363 O\n0.891746 0.760207 0.920120 O\n",
"nsites": 84,
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"elements": [
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"density": 5.005609823067639,
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"volume": 699.0747904172146,
"volume_molar": 5.011817606738054,
"formula_full": "Li20 Co22 O42",
"formula_reduced": "Li10Co11O21",
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"energy": -545.47747693,
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"spacegroup": 2
},
{
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"id": "mp-705555",
"created_at": "2022-09-04T14:43:01.442679Z",
"structure_string": "Fe20 O22\n1.0\n6.810320 0.000000 0.000000\n-2.145893 6.550603 0.000000\n-2.601589 -2.213225 10.200542\nFe O\n20 22\ndirect\n0.500000 0.000000 0.500000 Fe\n0.668272 0.912399 0.270387 Fe\n0.500000 0.000000 0.000000 Fe\n0.130956 0.178093 0.953103 Fe\n0.331728 0.087601 0.729613 Fe\n0.944731 0.259378 0.684859 Fe\n0.142786 0.180539 0.451003 Fe\n0.762125 0.360692 0.406408 Fe\n0.966056 0.273159 0.186028 Fe\n0.582563 0.442628 0.137312 Fe\n0.774996 0.348923 0.908719 Fe\n0.417437 0.557372 0.862688 Fe\n0.593724 0.470581 0.641573 Fe\n0.237875 0.639308 0.593592 Fe\n0.406276 0.529419 0.358427 Fe\n0.055269 0.740622 0.315141 Fe\n0.225004 0.651077 0.091281 Fe\n0.869044 0.821907 0.046897 Fe\n0.033944 0.726841 0.813972 Fe\n0.857214 0.819461 0.548997 Fe\n0.077001 0.445693 0.378728 O\n0.904074 0.532072 0.120073 O\n0.095926 0.467928 0.879927 O\n0.741860 0.624332 0.852952 O\n0.922999 0.554307 0.621272 O\n0.538866 0.719353 0.560154 O\n0.735331 0.651668 0.337864 O\n0.372814 0.802946 0.301734 O\n0.552086 0.733399 0.078663 O\n0.173228 0.890399 0.003625 O\n0.340059 0.821252 0.794262 O\n0.028788 0.000016 0.754824 O\n0.182996 0.915719 0.533567 O\n0.817004 0.084281 0.466433 O\n0.971212 0.999984 0.245176 O\n0.659941 0.178748 0.205738 O\n0.826772 0.109601 0.996375 O\n0.447914 0.266601 0.921337 O\n0.627186 0.197054 0.698266 O\n0.264669 0.348332 0.662136 O\n0.461134 0.280647 0.439846 O\n0.258140 0.375668 0.147048 O\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.36000726856962,
"density_atomic": 0.09229480221337524,
"volume": 455.0635462970136,
"volume_molar": 6.524896977489031,
"formula_full": "Fe20 O22",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -340.87579261,
"energy_per_atom": -8.116090300238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.64179261,
"band_gap": 1.2106,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9998863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.845000Z",
"spacegroup": 2
}
]
}