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{
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{
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"structure_string": "Hf1 Mg14 Mo1\n1.0\n6.374088 0.174396 0.000000\n-3.036013 5.258528 0.000000\n0.000000 0.000000 10.124911\nHf Mg Mo\n1 14 1\ndirect\n0.153532 0.826765 0.125000 Hf\n0.161746 0.330872 0.625000 Mg\n0.167130 0.833565 0.625000 Mg\n0.654619 0.331247 0.125000 Mg\n0.662277 0.328938 0.625000 Mg\n0.654619 0.823370 0.125000 Mg\n0.662277 0.833338 0.625000 Mg\n0.333276 0.171381 0.367150 Mg\n0.333276 0.171381 0.882850 Mg\n0.333276 0.661895 0.367150 Mg\n0.333276 0.661895 0.882850 Mg\n0.852196 0.176099 0.361673 Mg\n0.852196 0.176099 0.888327 Mg\n0.844622 0.672311 0.377487 Mg\n0.844622 0.672311 0.872513 Mg\n0.157064 0.328531 0.125000 Mo\n",
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{
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"structure_string": "Co4 O2 F6\n1.0\n4.710631 -0.133237 -0.034519\n-0.131992 4.710895 -0.034831\n-0.045751 -0.045543 6.203253\nCo O F\n4 2 6\ndirect\n0.507405 0.507414 0.753952 Co\n0.971722 0.971760 0.997432 Co\n0.039799 0.039784 0.502940 Co\n0.500824 0.500818 0.249538 Co\n0.313439 0.313438 0.517387 O\n0.674029 0.674026 0.983729 O\n0.283414 0.283453 0.996845 F\n0.719324 0.719289 0.502794 F\n0.191587 0.804816 0.258067 F\n0.192611 0.801019 0.739619 F\n0.804834 0.191594 0.258076 F\n0.801012 0.192589 0.739621 F\n",
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{
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{
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"structure_string": "Ba2 Cu20 P8\n1.0\n1.944378 11.676098 0.000000\n-1.944378 11.676098 0.000000\n0.000000 0.424572 9.538324\nBa Cu P\n2 20 8\ndirect\n0.856724 0.856724 0.782628 Ba\n0.143276 0.143276 0.217372 Ba\n0.849111 0.849111 0.147646 Cu\n0.048778 0.048778 0.927551 Cu\n0.723364 0.723364 0.431675 Cu\n0.951222 0.951222 0.072449 Cu\n0.712660 0.712660 0.698452 Cu\n0.833381 0.833381 0.427611 Cu\n0.276636 0.276636 0.568325 Cu\n0.414163 0.414163 0.272413 Cu\n0.473992 0.473992 0.882103 Cu\n0.057122 0.057122 0.547947 Cu\n0.286298 0.286298 0.035162 Cu\n0.150889 0.150889 0.852354 Cu\n0.166619 0.166619 0.572389 Cu\n0.287340 0.287340 0.301548 Cu\n0.533471 0.533471 0.381727 Cu\n0.526008 0.526008 0.117897 Cu\n0.585837 0.585837 0.727587 Cu\n0.466529 0.466529 0.618273 Cu\n0.942878 0.942878 0.452053 Cu\n0.713702 0.713702 0.964838 Cu\n0.392419 0.392419 0.036690 P\n0.377692 0.377692 0.501821 P\n0.246745 0.246745 0.809576 P\n0.622308 0.622308 0.498179 P\n0.607581 0.607581 0.963310 P\n0.007843 0.007843 0.266152 P\n0.753255 0.753255 0.190424 P\n0.992157 0.992157 0.733848 P\n",
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{
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{
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{
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"structure_string": "Li1 La3 Ti4 O12\n1.0\n3.900410 3.976526 0.000000\n-3.900410 3.976526 0.000000\n0.000000 0.088657 7.831066\nLi La Ti O\n1 3 4 12\ndirect\n0.829027 0.829027 0.575781 Li\n0.253259 0.253259 0.003406 La\n0.253946 0.253946 0.501546 La\n0.749874 0.749874 0.013172 La\n0.258571 0.750333 0.748160 Ti\n0.248644 0.748495 0.259228 Ti\n0.750333 0.258571 0.748160 Ti\n0.748495 0.248644 0.259228 Ti\n0.000235 0.000235 0.803682 O\n0.997252 0.997252 0.193333 O\n0.002308 0.500404 0.757390 O\n0.008466 0.486555 0.240637 O\n0.188431 0.802201 0.502619 O\n0.304259 0.699392 0.001721 O\n0.500404 0.002308 0.757390 O\n0.486555 0.008466 0.240637 O\n0.491685 0.491685 0.704992 O\n0.492761 0.492761 0.294675 O\n0.699392 0.304259 0.001721 O\n0.802201 0.188431 0.502619 O\n",
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"elements": [
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],
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"volume": 242.92094810118127,
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"formula_full": "Li1 La3 Ti4 O12",
"formula_reduced": "LiLa3Ti4O12",
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"updated_at": "2021-11-28T01:37:32.157000Z",
"spacegroup": 8
},
{
"id": "mp-1235566",
"created_at": "2022-09-04T14:46:31.741172Z",
"structure_string": "Li1 Sm4 Ti2 Mn2 O12\n1.0\n5.497592 0.033794 -0.138522\n0.036198 5.852052 -0.035116\n-0.166684 -0.046955 8.078910\nLi Sm Ti Mn O\n1 4 2 2 12\ndirect\n0.662924 0.620344 0.571749 Li\n0.029975 0.926100 0.738596 Sm\n0.445064 0.404750 0.784910 Sm\n0.978454 0.063010 0.246393 Sm\n0.516116 0.568846 0.233397 Sm\n0.510534 0.029758 0.496531 Ti\n0.979133 0.499756 0.996227 Ti\n0.048696 0.499398 0.478693 Mn\n0.495932 0.987004 0.999878 Mn\n0.856547 0.549545 0.764818 O\n0.624173 0.041507 0.733589 O\n0.118471 0.445331 0.228965 O\n0.382263 0.955457 0.269124 O\n0.817807 0.824836 0.448096 O\n0.687397 0.309886 0.048393 O\n0.210338 0.190841 0.562481 O\n0.278182 0.684918 0.953622 O\n0.168875 0.195553 0.935853 O\n0.336752 0.698475 0.577843 O\n0.801943 0.783343 0.074363 O\n0.687921 0.315091 0.431478 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Sm-Ti",
"density": 6.430777080913506,
"density_atomic": 0.08084303821280396,
"volume": 259.762627237258,
"volume_molar": 7.4491766924294165,
"formula_full": "Li1 Sm4 Ti2 Mn2 O12",
"formula_reduced": "LiSm4Ti2Mn2O12",
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"updated_at": "2021-11-28T01:37:31.549000Z",
"spacegroup": 1
},
{
"id": "mp-977442",
"created_at": "2022-09-04T14:46:31.761363Z",
"structure_string": "Yb2 Zn1 Ga1\n1.0\n0.000000 3.607787 3.607787\n3.607787 0.000000 3.607787\n3.607787 3.607787 0.000000\nYb Zn Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ga"
],
"chemical_system": "Ga-Yb-Zn",
"density": 8.50810581612051,
"density_atomic": 0.04258996936348953,
"volume": 93.9188278315368,
"volume_molar": 14.139810030393004,
"formula_full": "Yb2 Zn1 Ga1",
"formula_reduced": "Yb2ZnGa",
"formula_anonymous": "ABC2",
"energy": -9.11536607,
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"energy_uncorrected": -9.11536607,
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"updated_at": "2021-11-28T01:37:34.865000Z",
"spacegroup": 225
},
{
"id": "mp-1182406",
"created_at": "2022-09-04T14:46:32.035181Z",
"structure_string": "Cr4 H4 Se12 O32\n1.0\n7.553057 0.000000 0.000000\n0.000000 13.001989 0.000000\n-7.304819 0.000000 7.813650\nCr H Se O\n4 4 12 32\ndirect\n0.125870 0.178336 0.944147 Cr\n0.125870 0.321664 0.444147 Cr\n0.874130 0.821664 0.055853 Cr\n0.874130 0.678336 0.555853 Cr\n0.430097 0.389213 0.080884 H\n0.430097 0.110787 0.580884 H\n0.569903 0.610787 0.919116 H\n0.569903 0.889213 0.419116 H\n0.654390 0.299043 0.563664 Se\n0.654390 0.200957 0.063664 Se\n0.345610 0.700957 0.436336 Se\n0.345610 0.799043 0.936336 Se\n0.996614 0.137305 0.578815 Se\n0.996614 0.362695 0.078815 Se\n0.003386 0.862695 0.421185 Se\n0.003386 0.637305 0.921185 Se\n0.287089 0.010491 0.222231 Se\n0.287089 0.489509 0.722231 Se\n0.712911 0.989509 0.777769 Se\n0.712911 0.510491 0.277769 Se\n0.425484 0.260681 0.034508 O\n0.425484 0.239319 0.534508 O\n0.574516 0.739319 0.965492 O\n0.574516 0.760681 0.465492 O\n0.908115 0.293275 0.776387 O\n0.908115 0.206725 0.276387 O\n0.091885 0.706725 0.223613 O\n0.091885 0.793275 0.723613 O\n0.111625 0.099697 0.774678 O\n0.111625 0.400303 0.274678 O\n0.888375 0.900303 0.225322 O\n0.888375 0.599697 0.725322 O\n0.155298 0.253392 0.123779 O\n0.155298 0.246608 0.623779 O\n0.844702 0.746608 0.876221 O\n0.844702 0.753392 0.376221 O\n0.646144 0.568062 0.384999 O\n0.646144 0.931938 0.884999 O\n0.353856 0.431938 0.615001 O\n0.353856 0.068062 0.115001 O\n0.152660 0.897222 0.109661 O\n0.152660 0.602778 0.609661 O\n0.847340 0.102778 0.890339 O\n0.847340 0.397222 0.390339 O\n0.411923 0.461600 0.104560 O\n0.411923 0.038400 0.604560 O\n0.588077 0.538400 0.895440 O\n0.588077 0.961600 0.395440 O\n0.303181 0.688236 0.020045 O\n0.303181 0.811764 0.520045 O\n0.696819 0.311764 0.979955 O\n0.696819 0.188236 0.479955 O\n",
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"elements": [
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],
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"density": 3.617207100955228,
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"volume": 767.337654465924,
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"formula_full": "Cr4 H4 Se12 O32",
"formula_reduced": "CrHSe3O8",
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"energy": -328.09956055000004,
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"updated_at": "2021-11-28T01:37:34.129000Z",
"spacegroup": 14
}
]
}