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{
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"results": [
{
"id": "mp-1387972",
"created_at": "2022-09-04T14:40:53.568761Z",
"structure_string": "Ca1 Mn1 F6\n1.0\n5.009743 -2.776549 0.000000\n5.009743 2.776549 0.000000\n3.470897 0.000000 4.556272\nCa Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.686135 0.870418 0.219231 F\n0.870418 0.219231 0.686135 F\n0.780769 0.313865 0.129582 F\n0.129582 0.780769 0.313865 F\n0.313865 0.129582 0.780769 F\n0.219231 0.686135 0.870418 F\n",
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"Mn",
"F"
],
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"density": 2.738094217519617,
"density_atomic": 0.06311456006246721,
"volume": 126.7536364363794,
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"formula_full": "Ca1 Mn1 F6",
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{
"id": "mp-1184247",
"created_at": "2022-09-04T14:40:53.987030Z",
"structure_string": "Eu2 Zn1 Hg1\n1.0\n0.000000 3.841496 3.841496\n3.841496 0.000000 3.841496\n3.841496 3.841496 0.000000\nEu Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
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"volume": 113.37861607618477,
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"formula_full": "Eu2 Zn1 Hg1",
"formula_reduced": "Eu2ZnHg",
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"updated_at": "2021-11-28T01:35:01.045000Z",
"spacegroup": 225
},
{
"id": "mp-1177888",
"created_at": "2022-09-04T14:40:54.012823Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.666128 -0.028792 0.050683\n0.099709 9.710551 0.013635\n-2.299696 0.013895 11.079272\nLi Mn P O\n6 8 16 56\ndirect\n0.146234 0.398990 0.045120 Li\n0.413694 0.591473 0.977290 Li\n0.399573 0.963099 0.500404 Li\n0.912315 0.908441 0.983367 Li\n0.830350 0.589157 0.456154 Li\n0.892632 0.282913 0.546843 Li\n0.202802 0.933031 0.674154 Mn\n0.275581 0.222943 0.832616 Mn\n0.212981 0.724183 0.165751 Mn\n0.305567 0.433501 0.341172 Mn\n0.700814 0.578004 0.675530 Mn\n0.753674 0.285885 0.826346 Mn\n0.718822 0.771406 0.164371 Mn\n0.808016 0.069604 0.333420 Mn\n0.021058 0.443228 0.758816 P\n0.114395 0.708998 0.886884 P\n0.068294 0.930326 0.246838 P\n0.136326 0.159309 0.421171 P\n0.375092 0.654641 0.581529 P\n0.423610 0.423497 0.754226 P\n0.523831 0.051262 0.746645 P\n0.385831 0.205262 0.111368 P\n0.615355 0.785503 0.884485 P\n0.466934 0.933912 0.238643 P\n0.565207 0.568339 0.244587 P\n0.628411 0.346053 0.419342 P\n0.880617 0.859304 0.572143 P\n0.931769 0.073451 0.759452 P\n0.877254 0.286612 0.117167 P\n0.969364 0.555517 0.243850 P\n0.021874 0.411509 0.630439 O\n0.040849 0.856911 0.572512 O\n0.085180 0.081206 0.733961 O\n0.105441 0.347206 0.856948 O\n0.091095 0.591386 0.784970 O\n0.193244 0.821278 0.834157 O\n0.209412 0.639220 0.001877 O\n0.022513 0.263708 0.089418 O\n0.130496 0.075535 0.294070 O\n0.072062 0.912723 0.114392 O\n0.121407 0.542619 0.209762 O\n0.182592 0.304367 0.391698 O\n0.168841 0.813301 0.309012 O\n0.231213 0.075621 0.517673 O\n0.290375 0.584192 0.473000 O\n0.327107 0.305833 0.691768 O\n0.331394 0.803298 0.606279 O\n0.368749 0.042053 0.776165 O\n0.359744 0.567924 0.701046 O\n0.403918 0.415366 0.884984 O\n0.473154 0.749835 0.907850 O\n0.292799 0.149933 0.993363 O\n0.312916 0.325797 0.162986 O\n0.397519 0.085539 0.209610 O\n0.414666 0.574324 0.274068 O\n0.376484 0.834121 0.149661 O\n0.526542 0.066564 0.616784 O\n0.474572 0.337183 0.430975 O\n0.535016 0.653408 0.577403 O\n0.470217 0.909074 0.368262 O\n0.601813 0.159735 0.835215 O\n0.576388 0.415816 0.734599 O\n0.602151 0.908990 0.789725 O\n0.691774 0.672751 0.825328 O\n0.719073 0.837824 0.000287 O\n0.531723 0.240258 0.090437 O\n0.567003 0.587129 0.112452 O\n0.630143 0.421867 0.291317 O\n0.616812 0.938621 0.204536 O\n0.698287 0.206619 0.407783 O\n0.671812 0.677127 0.310228 O\n0.722017 0.433869 0.517728 O\n0.795659 0.937786 0.464171 O\n0.840541 0.196998 0.697351 O\n0.825212 0.714866 0.585955 O\n0.863517 0.456305 0.784826 O\n0.916731 0.069937 0.888540 O\n0.862458 0.937687 0.693677 O\n0.972936 0.750945 0.910680 O\n0.777796 0.332548 0.999264 O\n0.817448 0.169157 0.181910 O\n0.889469 0.411676 0.211634 O\n0.886577 0.661397 0.154443 O\n0.916964 0.922063 0.273855 O\n0.983407 0.170091 0.438291 O\n0.975377 0.579443 0.374295 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9869203594035456,
"density_atomic": 0.08260483979540602,
"volume": 1041.1012261872675,
"volume_molar": 7.290300150591073,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -658.71339993,
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"updated_at": "2021-11-28T01:34:59.829000Z",
"spacegroup": 1
},
{
"id": "mp-542860",
"created_at": "2022-09-04T14:40:53.492234Z",
"structure_string": "V4 Cu4 O14\n1.0\n4.039388 3.987575 0.000000\n-4.039388 3.987575 0.000000\n0.000000 3.446860 9.661685\nV Cu O\n4 4 14\ndirect\n0.443034 0.998363 0.713486 V\n0.001637 0.556966 0.786514 V\n0.556966 0.001637 0.286514 V\n0.998363 0.443034 0.213486 V\n0.232546 0.376090 0.487414 Cu\n0.623910 0.767454 0.012586 Cu\n0.767454 0.623910 0.512586 Cu\n0.376090 0.232546 0.987414 Cu\n0.861805 0.138195 0.250000 O\n0.138195 0.861805 0.750000 O\n0.362374 0.178713 0.364558 O\n0.821287 0.637626 0.135442 O\n0.637626 0.821287 0.635442 O\n0.178713 0.362374 0.864558 O\n0.457299 0.281486 0.602506 O\n0.718514 0.542701 0.897494 O\n0.542701 0.718514 0.397494 O\n0.281486 0.457299 0.102506 O\n0.487751 0.990045 0.126615 O\n0.009955 0.512249 0.373385 O\n0.512249 0.009955 0.873385 O\n0.990045 0.487751 0.626615 O\n",
"nsites": 22,
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"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 3.6382201634126354,
"density_atomic": 0.07068306536003653,
"volume": 311.24852732318783,
"volume_molar": 8.519920194922468,
"formula_full": "V4 Cu4 O14",
"formula_reduced": "V2Cu2O7",
"formula_anonymous": "A2B2C7",
"energy": -161.82898603,
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"updated_at": "2021-11-28T01:35:00.631000Z",
"spacegroup": 15
},
{
"id": "mp-675264",
"created_at": "2022-09-04T14:40:53.496225Z",
"structure_string": "Na2 Co16 O32\n1.0\n6.711113 0.000000 0.000000\n1.607799 6.994409 0.000000\n0.649053 2.441215 11.956000\nNa Co O\n2 16 32\ndirect\n0.617079 0.147956 0.090936 Na\n0.382921 0.852044 0.909064 Na\n0.873464 0.281265 0.864055 Co\n0.792017 0.733116 0.632747 Co\n0.649892 0.130101 0.704077 Co\n0.500000 0.500000 0.500000 Co\n0.285477 0.354437 0.816409 Co\n0.296859 0.677188 0.640445 Co\n0.350108 0.869899 0.295923 Co\n0.207983 0.266884 0.367253 Co\n0.110331 0.096336 0.681123 Co\n0.000000 0.500000 0.500000 Co\n0.059925 0.251416 0.121811 Co\n0.126536 0.718735 0.135945 Co\n0.889669 0.903664 0.318877 Co\n0.703141 0.322812 0.359555 Co\n0.714523 0.645563 0.183591 Co\n0.940075 0.748584 0.878189 Co\n0.483533 0.213304 0.318436 O\n0.348349 0.900653 0.122054 O\n0.848051 0.266078 0.711195 O\n0.563178 0.522998 0.108873 O\n0.634183 0.487919 0.869151 O\n0.438601 0.983739 0.702083 O\n0.303679 0.100876 0.069843 O\n0.562370 0.623463 0.324822 O\n0.437630 0.376537 0.675178 O\n0.696321 0.899124 0.930157 O\n0.561399 0.016261 0.297917 O\n0.943550 0.406930 0.379775 O\n0.151949 0.733922 0.288805 O\n0.365817 0.512081 0.130849 O\n0.436822 0.477002 0.891127 O\n0.651651 0.099347 0.877946 O\n0.244588 0.870877 0.498347 O\n0.847043 0.853910 0.170531 O\n0.732421 0.578958 0.538431 O\n0.118796 0.107271 0.278651 O\n0.904035 0.220057 0.019511 O\n0.516467 0.786696 0.681564 O\n0.980312 0.498966 0.144875 O\n0.811118 0.940603 0.477782 O\n0.019688 0.501034 0.855125 O\n0.188882 0.059397 0.522218 O\n0.095965 0.779943 0.980489 O\n0.881204 0.892729 0.721349 O\n0.267579 0.421042 0.461569 O\n0.152957 0.146090 0.829469 O\n0.755412 0.129123 0.501653 O\n0.056450 0.593070 0.620225 O\n",
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"density": 4.44085815412556,
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"volume": 561.2178581632464,
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"formula_full": "Na2 Co16 O32",
"formula_reduced": "Na(CoO2)8",
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{
"id": "mp-773131",
"created_at": "2022-09-04T14:40:53.510623Z",
"structure_string": "Ba2 Ti28 O56\n1.0\n8.485685 0.000000 0.000000\n-3.783844 9.726101 0.000000\n-1.219720 -2.038562 13.306729\nBa Ti O\n2 28 56\ndirect\n0.214643 0.285595 0.213822 Ba\n0.785357 0.714405 0.786178 Ba\n0.470459 0.734168 0.289120 Ti\n0.616359 0.595700 0.434092 Ti\n0.509347 0.649035 0.032013 Ti\n0.371187 0.792906 0.887809 Ti\n0.052638 0.782534 0.537189 Ti\n0.327965 0.489766 0.823263 Ti\n0.490653 0.350965 0.967987 Ti\n0.196699 0.638599 0.680421 Ti\n0.628813 0.207094 0.112191 Ti\n0.237857 0.559918 0.425343 Ti\n0.383641 0.404300 0.565908 Ti\n0.953204 0.840385 0.134730 Ti\n0.096440 0.697359 0.276912 Ti\n0.529541 0.265832 0.710880 Ti\n0.762143 0.440082 0.574657 Ti\n0.903560 0.302641 0.723088 Ti\n0.046796 0.159615 0.865270 Ti\n0.325946 0.878974 0.146682 Ti\n0.186552 0.016861 0.997425 Ti\n0.672035 0.510234 0.176737 Ti\n0.947362 0.217466 0.462811 Ti\n0.803301 0.361401 0.319579 Ti\n0.082443 0.077775 0.603093 Ti\n0.241387 0.941244 0.742131 Ti\n0.917557 0.922225 0.396907 Ti\n0.758613 0.058756 0.257869 Ti\n0.813448 0.983139 0.002575 Ti\n0.674054 0.121026 0.853318 Ti\n0.600698 0.820928 0.963220 O\n0.618512 0.566537 0.574767 O\n0.330830 0.846460 0.287405 O\n0.473380 0.705227 0.430215 O\n0.445882 0.743563 0.140853 O\n0.583591 0.594714 0.283295 O\n0.263194 0.816877 0.627934 O\n0.411160 0.675336 0.770455 O\n0.553003 0.532345 0.911750 O\n0.588840 0.324664 0.229545 O\n0.157386 0.757047 0.797608 O\n0.303538 0.614593 0.939506 O\n0.446997 0.467655 0.088250 O\n0.979805 0.832318 0.283205 O\n0.122908 0.690527 0.426450 O\n0.265913 0.548241 0.569382 O\n0.381488 0.433463 0.425233 O\n0.094549 0.727591 0.136268 O\n0.236493 0.577936 0.278491 O\n0.526620 0.294773 0.569785 O\n0.416409 0.405286 0.716705 O\n0.554118 0.256437 0.859147 O\n0.965703 0.611298 0.605496 O\n0.826725 0.752086 0.458039 O\n0.256244 0.322977 0.889086 O\n0.538944 0.039633 0.173905 O\n0.110735 0.468088 0.745861 O\n0.399302 0.179072 0.036780 O\n0.034297 0.388702 0.394504 O\n0.743756 0.677023 0.110914 O\n0.889265 0.531912 0.254139 O\n0.173275 0.247914 0.541961 O\n0.311617 0.109599 0.679084 O\n0.461056 0.960367 0.826095 O\n0.734087 0.451759 0.430618 O\n0.877092 0.309473 0.573550 O\n0.763507 0.422064 0.721509 O\n0.046488 0.136806 0.006297 O\n0.905451 0.272409 0.863732 O\n0.187075 0.996572 0.145735 O\n0.302835 0.883279 0.999219 O\n0.153572 0.022550 0.853391 O\n0.020195 0.167682 0.716795 O\n0.842614 0.242953 0.202392 O\n0.982483 0.104758 0.339675 O\n0.696462 0.385407 0.060494 O\n0.118835 0.957933 0.485852 O\n0.881165 0.042067 0.514148 O\n0.736806 0.183123 0.372066 O\n0.017517 0.895242 0.660325 O\n0.697165 0.116721 0.000781 O\n0.846428 0.977450 0.146609 O\n0.953512 0.863194 0.993703 O\n0.812925 0.003428 0.854265 O\n0.669170 0.153540 0.712595 O\n0.688383 0.890401 0.320916 O\n",
"nsites": 86,
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"elements": [
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"density": 3.79647809051712,
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"volume": 1098.2393326066522,
"volume_molar": 7.690409126890368,
"formula_full": "Ba2 Ti28 O56",
"formula_reduced": "BaTi14O28",
"formula_anonymous": "AB14C28",
"energy": -799.6408720600001,
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"spacegroup": 2
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{
"id": "mp-753458",
"created_at": "2022-09-04T14:40:53.511445Z",
"structure_string": "Ti1 Cr7 O12\n1.0\n5.088200 0.000000 0.000000\n-0.000257 5.466958 0.000000\n-0.006294 -0.738867 7.438972\nTi Cr O\n1 7 12\ndirect\n0.000396 0.704912 0.146631 Ti\n0.500846 0.802223 0.847851 Cr\n0.999270 0.299502 0.849314 Cr\n0.999861 0.698561 0.649904 Cr\n0.499845 0.200053 0.650237 Cr\n0.500894 0.799320 0.351355 Cr\n0.999251 0.301438 0.350353 Cr\n0.500078 0.200016 0.150659 Cr\n0.699325 0.500185 0.750116 O\n0.149492 0.652203 0.905522 O\n0.349257 0.850735 0.598688 O\n0.349012 0.150077 0.899649 O\n0.849527 0.650315 0.399482 O\n0.801569 0.000694 0.749301 O\n0.150682 0.350130 0.600167 O\n0.657103 0.843610 0.099617 O\n0.649690 0.149951 0.400608 O\n0.853271 0.350023 0.100233 O\n0.297465 0.502188 0.251272 O\n0.193167 0.993864 0.249042 O\n",
"nsites": 20,
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"formula_full": "Ti1 Cr7 O12",
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{
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{
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{
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{
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"structure_string": "Ce1 Mg6 B1 O8\n1.0\n9.146926 0.000000 0.000000\n0.000000 4.463998 0.000000\n0.000000 0.000000 4.463998\nCe Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.281311 0.000000 0.500000 Mg\n0.718689 0.000000 0.500000 Mg\n0.281311 0.500000 0.000000 Mg\n0.718689 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.250203 0.000000 0.000000 O\n0.749797 0.000000 0.000000 O\n0.255589 0.500000 0.500000 O\n0.744411 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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}