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{
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{
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"structure_string": "Np2 Cl2 O20\n1.0\n0.000000 -6.149857 0.000000\n-8.771437 0.000000 2.550129\n0.082695 0.000000 -9.346255\nNp Cl O\n2 2 20\ndirect\n0.029618 0.790260 0.479972 Np\n0.529618 0.209740 0.520028 Np\n0.004750 0.273012 0.037162 Cl\n0.504750 0.726988 0.962838 Cl\n0.221510 0.952011 0.528675 O\n0.721510 0.047989 0.471325 O\n0.811384 0.648505 0.431626 O\n0.311384 0.351495 0.568374 O\n0.997543 0.824706 0.298783 O\n0.497543 0.175294 0.701217 O\n0.883205 0.879473 0.652361 O\n0.383205 0.120527 0.347639 O\n0.248905 0.658553 0.356821 O\n0.748905 0.341447 0.643179 O\n0.156443 0.692260 0.617218 O\n0.656443 0.307740 0.382782 O\n0.055370 0.220808 0.880941 O\n0.555370 0.779192 0.119059 O\n0.877923 0.164823 0.086660 O\n0.377923 0.835177 0.913340 O\n0.206152 0.316853 0.128994 O\n0.706152 0.683147 0.871006 O\n0.897196 0.426011 0.076921 O\n0.397196 0.573989 0.923079 O\n",
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{
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{
"id": "mp-1183445",
"created_at": "2022-09-04T14:42:11.849580Z",
"structure_string": "Be1 Si1 O3\n1.0\n3.477388 0.000000 0.000000\n0.000000 3.477388 0.000000\n0.000000 0.000000 3.477388\nBe Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1370044",
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"structure_string": "Hg4 W4 O14\n1.0\n7.283672 0.000000 0.000000\n-3.398452 6.584457 0.000000\n-0.166580 -4.187072 7.282390\nHg W O\n4 4 14\ndirect\n0.174957 0.678522 0.626292 Hg\n0.372588 0.823697 0.378837 Hg\n0.627412 0.176303 0.621163 Hg\n0.825043 0.321478 0.373708 Hg\n0.325916 0.141461 0.882217 W\n0.164710 0.353205 0.125334 W\n0.835290 0.646795 0.874666 W\n0.674084 0.858539 0.117783 W\n0.102609 0.884433 0.948729 O\n0.025859 0.547179 0.845576 O\n0.465218 0.997835 0.838225 O\n0.180002 0.244827 0.654981 O\n0.710828 0.718413 0.992330 O\n0.238029 0.189182 0.354018 O\n0.597156 0.394609 0.856890 O\n0.402844 0.605391 0.143110 O\n0.761971 0.810818 0.645982 O\n0.289172 0.281587 0.007670 O\n0.819998 0.755173 0.345019 O\n0.534782 0.002165 0.161775 O\n0.974141 0.452821 0.154424 O\n0.897391 0.115567 0.051271 O\n",
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{
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"created_at": "2022-09-04T14:42:10.485090Z",
"structure_string": "Ce4 Si10 Rh6\n1.0\n-2.930363 4.979740 5.824965\n2.930363 -4.979740 5.824965\n2.930363 4.979740 -5.824965\nCe Si Rh\n4 10 6\ndirect\n0.863935 0.632224 0.231712 Ce\n0.136065 0.367776 0.768288 Ce\n0.400512 0.132224 0.268288 Ce\n0.599488 0.867776 0.731712 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.225026 0.975026 0.750000 Si\n0.774974 0.524974 0.750000 Si\n0.774974 0.024974 0.250000 Si\n0.225026 0.475026 0.250000 Si\n0.045373 0.892793 0.152581 Si\n0.954627 0.107207 0.847419 Si\n0.740212 0.392793 0.347419 Si\n0.259788 0.607207 0.652581 Si\n0.000000 0.750000 0.750000 Rh\n0.000000 0.250000 0.250000 Rh\n0.249971 0.861741 0.388230 Rh\n0.750029 0.138259 0.611770 Rh\n0.473512 0.361741 0.111770 Rh\n0.526488 0.638259 0.888230 Rh\n",
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{
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{
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"structure_string": "Lu4 Co4 O12\n1.0\n5.067229 0.000000 0.000000\n0.000000 5.450336 0.000000\n0.000000 0.000000 7.305639\nLu Co O\n4 4 12\ndirect\n0.024120 0.579959 0.250000 Lu\n0.475880 0.079959 0.250000 Lu\n0.975880 0.420041 0.750000 Lu\n0.524120 0.920041 0.750000 Lu\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.813224 0.694635 0.556115 O\n0.385229 0.537291 0.750000 O\n0.313224 0.805365 0.056115 O\n0.813224 0.694635 0.943885 O\n0.313224 0.805365 0.443885 O\n0.614771 0.462709 0.250000 O\n0.186776 0.305365 0.056115 O\n0.686776 0.194635 0.556115 O\n0.186776 0.305365 0.443885 O\n0.114771 0.037291 0.750000 O\n0.885229 0.962709 0.250000 O\n0.686776 0.194635 0.943885 O\n",
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{
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"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n7.206432 -0.253714 0.358312\n2.197611 8.459566 1.304326\n-0.306383 -0.165601 9.542857\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.436962 0.696658 0.332529 Li\n0.530892 0.623831 0.644604 Nb\n0.485902 0.342995 0.370108 Nb\n0.112871 0.945252 0.169610 Te\n0.071481 0.203693 0.971840 Te\n0.881279 0.818881 0.010567 Te\n0.814271 0.090202 0.827496 Te\n0.441784 0.190562 0.186349 Cl\n0.386229 0.483531 0.820774 Cl\n0.785529 0.187997 0.429040 Cl\n0.189738 0.535720 0.295297 Cl\n0.633563 0.511190 0.197559 Cl\n0.322143 0.207657 0.534647 Cl\n0.843155 0.478825 0.715905 Cl\n0.676469 0.778698 0.461259 Cl\n0.232689 0.787371 0.559197 Cl\n0.550803 0.819889 0.803927 Cl\n0.511647 0.489904 0.505006 O\n",
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"id": "mp-1176034",
"created_at": "2022-09-04T14:42:08.025629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.166845 0.000000 0.000000\n-1.964982 -5.575883 0.000000\n-1.864114 0.196241 -9.857990\nLi Mn Co O\n9 2 5 16\ndirect\n0.993433 0.505042 0.999625 Li\n0.999116 0.252665 0.253145 Li\n0.499489 0.619604 0.870777 Li\n0.507156 0.377238 0.128370 Li\n0.993890 0.733050 0.742985 Li\n0.486007 0.875748 0.624996 Li\n0.012862 0.006252 0.504533 Li\n0.503739 0.127361 0.376399 Li\n0.500080 0.375872 0.625539 Li\n0.999665 0.998322 0.000200 Mn\n0.500711 0.128911 0.870946 Mn\n0.998444 0.747236 0.253908 Co\n0.999465 0.502306 0.499646 Co\n0.006441 0.253468 0.742903 Co\n0.499755 0.873806 0.125317 Co\n0.500167 0.624707 0.376937 Co\n0.249641 0.283997 0.925792 O\n0.228500 0.053424 0.184817 O\n0.738344 0.417709 0.817341 O\n0.720876 0.171621 0.058274 O\n0.215100 0.544490 0.678789 O\n0.758558 0.663942 0.544213 O\n0.231927 0.798437 0.440604 O\n0.729083 0.911937 0.304474 O\n0.767961 0.702534 0.063624 O\n0.773424 0.446124 0.319652 O\n0.279720 0.824786 0.945203 O\n0.268009 0.585467 0.195591 O\n0.746497 0.967392 0.818278 O\n0.256733 0.061415 0.701735 O\n0.790444 0.212875 0.564513 O\n0.244764 0.352260 0.440875 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.227278062456561,
"density_atomic": 0.11267369050798133,
"volume": 284.00596319984083,
"volume_molar": 5.344762147090067,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.33916575,
"energy_per_atom": -6.5105989296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.82116575,
"band_gap": 0.7864,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.520000Z",
"spacegroup": 1
}
]
}