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{
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"structure_string": "Fe15 O16\n1.0\n6.247103 0.000000 0.000000\n-0.009577 6.265315 0.000000\n-0.068644 -0.057780 8.767779\nFe O\n15 16\ndirect\n0.680595 0.259708 0.263576 Fe\n0.039511 0.212102 0.127048 Fe\n0.489943 0.496484 0.502989 Fe\n0.989648 0.568874 0.991604 Fe\n0.752016 0.753991 0.250546 Fe\n0.248296 0.761635 0.750748 Fe\n0.506146 0.996569 0.002994 Fe\n0.489792 0.999855 0.496907 Fe\n0.002212 0.006901 0.499087 Fe\n0.245429 0.249432 0.752003 Fe\n0.756875 0.246353 0.756234 Fe\n0.001082 0.495199 0.493502 Fe\n0.498516 0.501705 0.997699 Fe\n0.755845 0.760990 0.748065 Fe\n0.256327 0.747233 0.251720 Fe\n0.998377 0.487735 0.233661 O\n0.740829 0.725998 0.500778 O\n0.006315 0.967595 0.254002 O\n0.499799 0.014249 0.741923 O\n0.755433 0.248286 0.491158 O\n0.285997 0.250558 0.997660 O\n0.752148 0.264497 0.016053 O\n0.504123 0.528702 0.235693 O\n0.516550 0.503755 0.764054 O\n0.270571 0.730560 0.992159 O\n0.238838 0.750082 0.509165 O\n0.716010 0.741499 0.998341 O\n0.506240 0.991991 0.256993 O\n0.988279 0.996834 0.740895 O\n0.252908 0.267497 0.509650 O\n0.001683 0.491301 0.762823 O\n",
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{
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"structure_string": "Mn10 V8 O24\n1.0\n4.263483 4.400911 0.000000\n-4.263483 4.400911 0.000000\n0.000000 4.325145 13.186310\nMn V O\n10 8 24\ndirect\n0.296419 0.040253 0.416947 Mn\n0.626103 0.373897 0.750000 Mn\n0.959747 0.703581 0.083053 Mn\n0.040253 0.296419 0.916947 Mn\n0.373897 0.626103 0.250000 Mn\n0.703581 0.959747 0.583053 Mn\n0.833651 0.832171 0.833328 Mn\n0.166349 0.167829 0.166672 Mn\n0.832171 0.833651 0.333328 Mn\n0.167829 0.166349 0.666672 Mn\n0.500000 0.500000 0.500000 V\n0.332005 0.832839 0.834826 V\n0.667995 0.167161 0.165174 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.832839 0.332005 0.334826 V\n0.167161 0.667995 0.665174 V\n0.951545 0.415099 0.655606 O\n0.279037 0.759875 0.990710 O\n0.619970 0.083638 0.323780 O\n0.401892 0.430966 0.656956 O\n0.721964 0.737465 0.995451 O\n0.067030 0.095778 0.327477 O\n0.240125 0.720963 0.509290 O\n0.584901 0.048455 0.844393 O\n0.916362 0.380030 0.176220 O\n0.262535 0.278036 0.504549 O\n0.569034 0.598108 0.843044 O\n0.904222 0.932970 0.172523 O\n0.380030 0.916362 0.676220 O\n0.720963 0.240125 0.009290 O\n0.048455 0.584901 0.344393 O\n0.932970 0.904222 0.672523 O\n0.278036 0.262535 0.004549 O\n0.598108 0.569034 0.343044 O\n0.083638 0.619970 0.823780 O\n0.415099 0.951545 0.155607 O\n0.759875 0.279037 0.490710 O\n0.095778 0.067030 0.827477 O\n0.430966 0.401892 0.156956 O\n0.737465 0.721964 0.495451 O\n",
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"formula_full": "Mn10 V8 O24",
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},
{
"id": "mp-1177463",
"created_at": "2022-09-04T14:43:22.595341Z",
"structure_string": "Li8 Mn18 O36\n1.0\n2.914478 0.000000 0.000000\n0.000000 9.037236 0.000000\n0.000000 0.000000 24.971712\nLi Mn O\n8 18 36\ndirect\n0.000000 0.162502 0.000929 Li\n0.000000 0.204004 0.205166 Li\n0.000000 0.295996 0.705166 Li\n0.000000 0.337498 0.500929 Li\n0.000000 0.662502 0.499071 Li\n0.000000 0.704004 0.294834 Li\n0.000000 0.795996 0.794834 Li\n0.000000 0.837498 0.999071 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.007961 0.105411 Mn\n0.000000 0.031930 0.309873 Mn\n0.500000 0.136083 0.587527 Mn\n0.500000 0.147033 0.806531 Mn\n0.500000 0.352967 0.306531 Mn\n0.500000 0.363917 0.087527 Mn\n0.000000 0.468070 0.809873 Mn\n0.000000 0.492039 0.605411 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.507961 0.394589 Mn\n0.000000 0.531930 0.190127 Mn\n0.500000 0.636083 0.912473 Mn\n0.500000 0.647033 0.693469 Mn\n0.500000 0.852967 0.193469 Mn\n0.500000 0.863917 0.412473 Mn\n0.000000 0.968070 0.690127 Mn\n0.000000 0.992039 0.894589 Mn\n0.000000 0.005726 0.422776 O\n0.000000 0.994274 0.577224 O\n0.500000 0.027511 0.943963 O\n0.500000 0.047227 0.160040 O\n0.500000 0.094448 0.663735 O\n0.000000 0.103042 0.758592 O\n0.500000 0.153688 0.509702 O\n0.500000 0.151223 0.279428 O\n0.000000 0.195167 0.854478 O\n0.000000 0.225204 0.090525 O\n0.000000 0.274796 0.590525 O\n0.000000 0.304833 0.354478 O\n0.500000 0.348777 0.779428 O\n0.500000 0.346312 0.009702 O\n0.000000 0.396958 0.258592 O\n0.500000 0.405552 0.163735 O\n0.500000 0.452773 0.660040 O\n0.500000 0.472489 0.443963 O\n0.000000 0.505726 0.077224 O\n0.000000 0.494274 0.922776 O\n0.500000 0.527511 0.556037 O\n0.500000 0.547227 0.339960 O\n0.500000 0.594448 0.836265 O\n0.000000 0.603042 0.741408 O\n0.500000 0.653688 0.990298 O\n0.500000 0.651223 0.220572 O\n0.000000 0.695167 0.645522 O\n0.000000 0.725204 0.409475 O\n0.000000 0.774796 0.909475 O\n0.000000 0.804833 0.145522 O\n0.500000 0.848777 0.720572 O\n0.500000 0.846312 0.490298 O\n0.000000 0.896958 0.241408 O\n0.500000 0.905552 0.336265 O\n0.500000 0.952773 0.839960 O\n0.500000 0.972489 0.056037 O\n",
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"formula_full": "Li8 Mn18 O36",
"formula_reduced": "Li4Mn9O18",
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"energy": -480.69777,
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"updated_at": "2021-11-28T01:36:14.776000Z",
"spacegroup": 55
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{
"id": "mp-1178151",
"created_at": "2022-09-04T14:47:26.617986Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.367143 0.000000 0.000000\n-0.012739 8.398366 0.000000\n-0.018814 -0.023698 8.447360\nLi Fe Co O\n8 12 4 32\ndirect\n0.123140 0.374170 0.122057 Li\n0.250100 0.751964 0.248912 Li\n0.251001 0.250272 0.749730 Li\n0.376139 0.876999 0.876123 Li\n0.622225 0.624804 0.377815 Li\n0.751875 0.250170 0.251128 Li\n0.749766 0.752102 0.749843 Li\n0.879638 0.123804 0.624802 Li\n0.121195 0.123380 0.378464 Fe\n0.124242 0.882909 0.626009 Fe\n0.124715 0.623817 0.880221 Fe\n0.375374 0.123679 0.118182 Fe\n0.377527 0.381166 0.374900 Fe\n0.380742 0.625390 0.623695 Fe\n0.617107 0.873250 0.120959 Fe\n0.623013 0.118348 0.876148 Fe\n0.624525 0.379158 0.619136 Fe\n0.876020 0.874417 0.381307 Fe\n0.876518 0.619258 0.125035 Fe\n0.881109 0.375427 0.875470 Fe\n0.000185 0.498501 0.500972 Co\n0.505000 0.998573 0.500766 Co\n0.499506 0.498143 0.998150 Co\n0.999374 0.999635 0.001684 Co\n0.107125 0.390053 0.872256 O\n0.109520 0.627109 0.106001 O\n0.117283 0.889803 0.384827 O\n0.127413 0.109905 0.608578 O\n0.120546 0.862242 0.859481 O\n0.141322 0.636110 0.635871 O\n0.135102 0.354193 0.378450 O\n0.142650 0.120509 0.140913 O\n0.361639 0.623427 0.858843 O\n0.364431 0.864874 0.621391 O\n0.364365 0.132172 0.368304 O\n0.379118 0.359015 0.141072 O\n0.370607 0.608481 0.394318 O\n0.387495 0.385680 0.614253 O\n0.390149 0.127768 0.893345 O\n0.390213 0.893040 0.121281 O\n0.603366 0.615809 0.625946 O\n0.613119 0.376213 0.396634 O\n0.612358 0.113331 0.116562 O\n0.629122 0.893749 0.889798 O\n0.615562 0.130100 0.636392 O\n0.636398 0.361071 0.857117 O\n0.635265 0.639692 0.123677 O\n0.631797 0.881118 0.367098 O\n0.858439 0.376891 0.639396 O\n0.862216 0.140897 0.876440 O\n0.860235 0.864266 0.141997 O\n0.878842 0.637797 0.360833 O\n0.872657 0.391907 0.104022 O\n0.883595 0.612239 0.883803 O\n0.891530 0.872519 0.604190 O\n0.896488 0.108760 0.375329 O\n",
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"formula_full": "Li8 Fe12 Co4 O32",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:45:30.366398Z",
"structure_string": "Li2 Cr20 O30\n1.0\n5.192458 -5.793518 0.000000\n5.192458 5.793518 0.000000\n0.000000 0.000000 9.445802\nLi Cr O\n2 20 30\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.187941 0.187941 0.633248 Cr\n0.312059 0.312059 0.133248 Cr\n0.097582 0.580606 0.387152 Cr\n0.080606 0.597582 0.112848 Cr\n0.597582 0.080606 0.112848 Cr\n0.580606 0.097582 0.387152 Cr\n0.290699 0.543896 0.852548 Cr\n0.043896 0.790699 0.647452 Cr\n0.790699 0.043896 0.647452 Cr\n0.543896 0.290699 0.852548 Cr\n0.709301 0.456104 0.147452 Cr\n0.209301 0.956104 0.352548 Cr\n0.956104 0.209301 0.352548 Cr\n0.456104 0.709301 0.147452 Cr\n0.902418 0.419394 0.612848 Cr\n0.402418 0.919394 0.887152 Cr\n0.919394 0.402418 0.887152 Cr\n0.419394 0.902418 0.612848 Cr\n0.687941 0.687941 0.866752 Cr\n0.812059 0.812059 0.366752 Cr\n0.138728 0.138728 0.229273 O\n0.100630 0.361101 0.492466 O\n0.361101 0.100630 0.492466 O\n0.399370 0.138899 0.992466 O\n0.138899 0.399370 0.992466 O\n0.566389 0.066389 0.750000 O\n0.066389 0.566389 0.750000 O\n0.361272 0.361272 0.729273 O\n0.038683 0.775305 0.261243 O\n0.275305 0.538683 0.238757 O\n0.775305 0.038683 0.261243 O\n0.538683 0.275305 0.238757 O\n0.741761 0.258239 0.000000 O\n0.500000 0.500000 0.000000 O\n0.258239 0.741761 0.000000 O\n0.000000 0.000000 0.500000 O\n0.758239 0.241761 0.500000 O\n0.241761 0.758239 0.500000 O\n0.961317 0.224695 0.738757 O\n0.461317 0.724695 0.761243 O\n0.224695 0.961317 0.738757 O\n0.724695 0.461317 0.761243 O\n0.638728 0.638728 0.270727 O\n0.433611 0.933611 0.250000 O\n0.933611 0.433611 0.250000 O\n0.600630 0.861101 0.007534 O\n0.861101 0.600630 0.007534 O\n0.899370 0.638899 0.507534 O\n0.638899 0.899370 0.507534 O\n0.861272 0.861272 0.770727 O\n",
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"formula_full": "Li2 Cr20 O30",
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{
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"structure_string": "Eu10 Si6 O26\n1.0\n4.800657 -8.314981 0.000000\n4.800657 8.314981 0.000000\n0.000000 0.000000 7.083204\nEu Si O\n10 6 26\ndirect\n0.764798 0.758395 0.750000 Eu\n0.235202 0.241605 0.250000 Eu\n0.993597 0.235202 0.750000 Eu\n0.006403 0.764798 0.250000 Eu\n0.241605 0.006403 0.750000 Eu\n0.758395 0.993597 0.250000 Eu\n0.333333 0.666667 0.001499 Eu\n0.666667 0.333333 0.998501 Eu\n0.666667 0.333333 0.501499 Eu\n0.333333 0.666667 0.498501 Eu\n0.599752 0.968290 0.750000 Si\n0.400248 0.031710 0.250000 Si\n0.368538 0.400248 0.750000 Si\n0.631462 0.599752 0.250000 Si\n0.031710 0.631462 0.750000 Si\n0.968290 0.368538 0.250000 Si\n0.401710 0.871603 0.750000 O\n0.598290 0.128397 0.250000 O\n0.469893 0.598290 0.750000 O\n0.530107 0.401710 0.250000 O\n0.128397 0.530107 0.750000 O\n0.871603 0.469893 0.250000 O\n0.656506 0.905720 0.935456 O\n0.343494 0.094280 0.064544 O\n0.249214 0.343494 0.935456 O\n0.343494 0.094280 0.435456 O\n0.750786 0.656506 0.064544 O\n0.656506 0.905720 0.564544 O\n0.094280 0.750786 0.935456 O\n0.750786 0.656506 0.435456 O\n0.905720 0.249214 0.064544 O\n0.249214 0.343494 0.564544 O\n0.905720 0.249214 0.435456 O\n0.094280 0.750786 0.564544 O\n0.837330 0.512742 0.750000 O\n0.162670 0.487258 0.250000 O\n0.675412 0.162670 0.750000 O\n0.324588 0.837330 0.250000 O\n0.487258 0.324588 0.750000 O\n0.512742 0.675412 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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{
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{
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{
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{
"id": "mp-699179",
"created_at": "2022-09-04T14:47:26.149912Z",
"structure_string": "Li7 Mn17 O32\n1.0\n8.304038 6.040932 0.000000\n-8.304038 6.040932 0.000000\n0.000000 5.643710 6.052627\nLi Mn O\n7 17 32\ndirect\n0.937735 0.562653 0.501723 Li\n0.810834 0.189166 0.000000 Li\n0.684830 0.807839 0.003581 Li\n0.564222 0.435778 0.500000 Li\n0.437347 0.062265 0.498277 Li\n0.192161 0.315170 0.996419 Li\n0.061511 0.938489 0.500000 Li\n0.869699 0.868662 0.255159 Mn\n0.000529 0.754838 0.995353 Mn\n0.001957 0.253592 0.495723 Mn\n0.626516 0.126474 0.748453 Mn\n0.746408 0.998043 0.504277 Mn\n0.873526 0.373484 0.251547 Mn\n0.751919 0.501039 0.998869 Mn\n0.381587 0.377801 0.247041 Mn\n0.498961 0.248081 0.001131 Mn\n0.622199 0.618413 0.752959 Mn\n0.497078 0.744253 0.502231 Mn\n0.255747 0.502922 0.497769 Mn\n0.123779 0.626198 0.746778 Mn\n0.373802 0.876221 0.253222 Mn\n0.310762 0.689238 0.000000 Mn\n0.245162 0.999471 0.004647 Mn\n0.131338 0.130301 0.744841 Mn\n0.886184 0.870523 0.010434 O\n0.746102 0.009961 0.733926 O\n0.871439 0.359274 0.495419 O\n0.990039 0.253898 0.266074 O\n0.640726 0.128561 0.504581 O\n0.783983 0.523135 0.212807 O\n0.873294 0.388634 0.010557 O\n0.006551 0.745318 0.767017 O\n0.493773 0.261456 0.235333 O\n0.610476 0.598012 0.006268 O\n0.738544 0.506227 0.764667 O\n0.401988 0.389524 0.993732 O\n0.837770 0.850989 0.519463 O\n0.503490 0.736900 0.736473 O\n0.612688 0.626495 0.522805 O\n0.725610 0.961850 0.291039 O\n0.265646 0.526593 0.715784 O\n0.381549 0.861033 0.490930 O\n0.473407 0.734354 0.284216 O\n0.138967 0.618451 0.509070 O\n0.611366 0.126706 0.989443 O\n0.254682 0.993449 0.232983 O\n0.374216 0.891306 0.006060 O\n0.476865 0.216017 0.787193 O\n0.016670 0.777571 0.214562 O\n0.129477 0.113816 0.989566 O\n0.222429 0.983330 0.785438 O\n0.373505 0.387312 0.477195 O\n0.038150 0.274390 0.708961 O\n0.149011 0.162230 0.480537 O\n0.263100 0.496510 0.263527 O\n0.108694 0.625784 0.993940 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.086787608061159,
"density_atomic": 0.09221909279060755,
"volume": 607.249521822487,
"volume_molar": 6.530253744388766,
"formula_full": "Li7 Mn17 O32",
"formula_reduced": "Li7Mn17O32",
"formula_anonymous": "A7B17C32",
"energy": -442.25126313,
"energy_per_atom": -7.897343984464285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.91126313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.002429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.322000Z",
"spacegroup": 5
}
]
}