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{
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{
"id": "mp-1221366",
"created_at": "2022-09-04T14:40:42.003791Z",
"structure_string": "Mn2 Ni10 B4 O20\n1.0\n3.009188 0.000000 0.000000\n0.000000 9.226497 0.000000\n0.000000 0.000000 12.410510\nMn Ni B O\n2 10 4 20\ndirect\n0.000000 0.008928 0.613467 Mn\n0.000000 0.991072 0.113467 Mn\n0.500000 0.254928 0.498559 Ni\n0.500000 0.745072 0.998559 Ni\n0.500000 0.255089 0.220048 Ni\n0.500000 0.253525 0.781889 Ni\n0.500000 0.746475 0.281889 Ni\n0.500000 0.744911 0.720048 Ni\n0.000000 0.744934 0.498650 Ni\n0.000000 0.255066 0.998650 Ni\n0.000000 0.490304 0.386155 Ni\n0.000000 0.509696 0.886155 Ni\n0.000000 0.526367 0.139870 B\n0.000000 0.976395 0.860287 B\n0.000000 0.023605 0.360288 B\n0.000000 0.473633 0.639870 B\n0.500000 0.636086 0.422512 O\n0.500000 0.869351 0.578527 O\n0.500000 0.130649 0.078527 O\n0.500000 0.363914 0.922512 O\n0.500000 0.358191 0.357339 O\n0.500000 0.139496 0.642812 O\n0.500000 0.860504 0.142812 O\n0.500000 0.641809 0.857339 O\n0.000000 0.600659 0.236411 O\n0.000000 0.898583 0.763849 O\n0.000000 0.101417 0.263849 O\n0.000000 0.399341 0.736411 O\n0.000000 0.374483 0.140846 O\n0.000000 0.125441 0.858767 O\n0.000000 0.874559 0.358767 O\n0.000000 0.625517 0.640846 O\n0.000000 0.398855 0.543243 O\n0.000000 0.101358 0.456768 O\n0.000000 0.898642 0.956768 O\n0.000000 0.601145 0.043243 O\n",
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"spacegroup": 26
},
{
"id": "mp-1100494",
"created_at": "2022-09-04T14:40:26.403933Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.439520 4.892532 0.000000\n-1.439520 4.892532 0.000000\n0.000000 2.660115 21.214241\nLi Mn O\n9 7 16\ndirect\n0.251845 0.251845 0.440405 Li\n0.748155 0.748155 0.559595 Li\n0.256627 0.256627 0.682652 Li\n0.748778 0.748778 0.812645 Li\n0.249858 0.249858 0.937422 Li\n0.750142 0.750142 0.062578 Li\n0.251222 0.251222 0.187355 Li\n0.743373 0.743373 0.317348 Li\n0.500000 0.500000 0.500000 Li\n0.990342 0.990342 0.383298 Mn\n0.009658 0.009658 0.616702 Mn\n0.504696 0.504696 0.745449 Mn\n0.999728 0.999728 0.873457 Mn\n0.500000 0.500000 0.000000 Mn\n0.000272 0.000272 0.126543 Mn\n0.495304 0.495304 0.254551 Mn\n0.383032 0.383032 0.349435 O\n0.884174 0.884174 0.459196 O\n0.391145 0.391145 0.597090 O\n0.893439 0.893439 0.714682 O\n0.383061 0.383061 0.846719 O\n0.883265 0.883265 0.973583 O\n0.384205 0.384205 0.099483 O\n0.882249 0.882249 0.224917 O\n0.115826 0.115826 0.540804 O\n0.616968 0.616968 0.650565 O\n0.117751 0.117751 0.775083 O\n0.615795 0.615795 0.900517 O\n0.116735 0.116735 0.026417 O\n0.616939 0.616939 0.153281 O\n0.106561 0.106561 0.285318 O\n0.608855 0.608855 0.402910 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.9067123577378506,
"density_atomic": 0.10708807366005002,
"volume": 298.8194567920203,
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
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"updated_at": "2021-11-28T01:34:59.053000Z",
"spacegroup": 12
},
{
"id": "mp-1100552",
"created_at": "2022-09-04T14:40:58.501972Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.094662 0.000000 0.000000\n-1.727124 5.567366 0.000000\n-1.010392 -0.325631 10.458830\nLi Mn O\n9 7 16\ndirect\n0.992698 0.124440 0.868540 Li\n0.497409 0.752589 0.254353 Li\n0.007302 0.875560 0.131460 Li\n0.500000 0.500000 0.500000 Li\n0.014133 0.626714 0.382323 Li\n0.502591 0.247411 0.745647 Li\n0.985867 0.373286 0.617677 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.993699 0.872861 0.616622 Mn\n0.006301 0.127139 0.383378 Mn\n0.500000 0.500000 0.000000 Mn\n0.490624 0.750227 0.739566 Mn\n0.006654 0.375381 0.128539 Mn\n0.993346 0.624619 0.871461 Mn\n0.509376 0.249773 0.260434 Mn\n0.750056 0.037424 0.689385 O\n0.256184 0.671344 0.065096 O\n0.750952 0.791711 0.939121 O\n0.259576 0.419106 0.320264 O\n0.756203 0.537837 0.189770 O\n0.212716 0.168157 0.550346 O\n0.771340 0.296531 0.434132 O\n0.222446 0.919720 0.794077 O\n0.249048 0.208289 0.060879 O\n0.787284 0.831843 0.449654 O\n0.249944 0.962576 0.310615 O\n0.740424 0.580894 0.679736 O\n0.228660 0.703469 0.565868 O\n0.743816 0.328656 0.934904 O\n0.243797 0.462163 0.810230 O\n0.777554 0.080280 0.205923 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.93524752935637,
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"volume": 296.652664380894,
"volume_molar": 5.582762817908693,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
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"updated_at": "2021-11-28T01:35:08.506000Z",
"spacegroup": 2
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{
"id": "mp-1100508",
"created_at": "2022-09-04T14:42:05.478996Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.010000 0.000000 0.000000\n0.693597 9.939447 0.000000\n1.201763 2.846034 9.933029\nLi Mn O\n9 7 16\ndirect\n0.543400 0.314072 0.888789 Li\n0.044517 0.800948 0.880843 Li\n0.955483 0.199052 0.119157 Li\n0.456600 0.685928 0.111211 Li\n0.305366 0.056380 0.375499 Li\n0.806534 0.559841 0.375031 Li\n0.694634 0.943620 0.624501 Li\n0.193466 0.440159 0.624969 Li\n0.000000 0.500000 0.000000 Li\n0.613650 0.621300 0.760169 Mn\n0.386350 0.378700 0.239831 Mn\n0.126907 0.127139 0.749578 Mn\n0.500000 0.000000 0.000000 Mn\n0.873093 0.872861 0.250422 Mn\n0.766020 0.254365 0.497842 Mn\n0.233980 0.745635 0.502158 Mn\n0.125631 0.491468 0.804360 O\n0.556629 0.976430 0.817360 O\n0.453974 0.342859 0.076716 O\n0.930115 0.846447 0.068833 O\n0.881482 0.239874 0.310313 O\n0.303914 0.722074 0.319769 O\n0.190074 0.098946 0.566345 O\n0.676254 0.600372 0.570145 O\n0.069885 0.153553 0.931167 O\n0.546026 0.657141 0.923284 O\n0.443371 0.023570 0.182640 O\n0.874369 0.508532 0.195640 O\n0.809926 0.901054 0.433655 O\n0.323746 0.399628 0.429855 O\n0.118518 0.760126 0.689687 O\n0.696086 0.277926 0.680231 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.9283473970591705,
"density_atomic": 0.10768111826439378,
"volume": 297.1737340378386,
"volume_molar": 5.592568926720834,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.46770117,
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"updated_at": "2021-11-28T01:35:33.628000Z",
"spacegroup": 2
},
{
"id": "mp-1100497",
"created_at": "2022-09-04T14:45:02.186563Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.870465 9.740010 0.000000\n-2.870465 9.740010 0.000000\n0.000000 0.610762 5.304141\nLi Mn O\n9 7 16\ndirect\n0.620742 0.129494 0.251683 Li\n0.379258 0.870506 0.748317 Li\n0.129494 0.620742 0.251683 Li\n0.380253 0.380253 0.752212 Li\n0.122276 0.122276 0.256086 Li\n0.877724 0.877724 0.743914 Li\n0.870506 0.379258 0.748317 Li\n0.619747 0.619747 0.247788 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.251272 0.748728 0.500000 Mn\n0.749982 0.749982 0.499547 Mn\n0.250018 0.250018 0.500453 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.748728 0.251272 0.500000 Mn\n0.707757 0.189357 0.838137 O\n0.441506 0.941841 0.395031 O\n0.189357 0.707757 0.838137 O\n0.442159 0.442159 0.398074 O\n0.190336 0.190336 0.898896 O\n0.941768 0.941768 0.389856 O\n0.941841 0.441506 0.395031 O\n0.689653 0.689653 0.899194 O\n0.558494 0.058159 0.604969 O\n0.292243 0.810643 0.161863 O\n0.058159 0.558494 0.604969 O\n0.310347 0.310347 0.100806 O\n0.058232 0.058232 0.610144 O\n0.809664 0.809664 0.101104 O\n0.810643 0.292243 0.161863 O\n0.557841 0.557841 0.601926 O\n",
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"elements": [
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"volume": 296.59014384862814,
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"formula_full": "Li9 Mn7 O16",
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"energy": -228.99358038,
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{
"id": "mp-757143",
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"structure_string": "Li4 Mn6 F20\n1.0\n3.055648 9.284521 0.000000\n-3.055648 9.284521 0.000000\n0.000000 2.668326 7.459860\nLi Mn F\n4 6 20\ndirect\n0.434816 0.434816 0.442437 Li\n0.285272 0.285272 0.510723 Li\n0.714728 0.714728 0.489277 Li\n0.565184 0.565184 0.557563 Li\n0.914323 0.914323 0.487115 Mn\n0.183632 0.183632 0.990096 Mn\n0.816368 0.816368 0.009904 Mn\n0.085677 0.085677 0.512885 Mn\n0.751687 0.248313 0.000000 Mn\n0.248313 0.751687 0.000000 Mn\n0.480661 0.480661 0.178029 F\n0.975777 0.975777 0.187794 F\n0.859914 0.859914 0.761647 F\n0.580746 0.130397 0.467721 F\n0.130397 0.580746 0.467721 F\n0.662451 0.133656 0.014876 F\n0.133656 0.662451 0.014876 F\n0.219340 0.219340 0.741929 F\n0.780660 0.780660 0.258071 F\n0.866344 0.337549 0.985124 F\n0.337549 0.866344 0.985124 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.419254 0.869603 0.532279 F\n0.869603 0.419254 0.532279 F\n0.140086 0.140086 0.238353 F\n0.024223 0.024223 0.812206 F\n0.519339 0.519339 0.821971 F\n0.241390 0.758610 0.500000 F\n0.758610 0.241390 0.500000 F\n",
"nsites": 30,
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"elements": [
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"volume": 423.2758584633045,
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"formula_full": "Li4 Mn6 F20",
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"updated_at": "2021-11-28T01:35:34.606000Z",
"spacegroup": 12
},
{
"id": "mp-777813",
"created_at": "2022-09-04T14:42:47.902109Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.952995 0.000000 0.000000\n0.000000 6.984174 0.000000\n0.000000 1.436417 6.964820\nMn O F\n8 14 2\ndirect\n0.511578 0.581068 0.077145 Mn\n0.992771 0.928931 0.425559 Mn\n0.504981 0.071807 0.072375 Mn\n0.973780 0.419806 0.437552 Mn\n0.488422 0.581068 0.577145 Mn\n0.007229 0.928931 0.925559 Mn\n0.026220 0.419806 0.937552 Mn\n0.495019 0.071807 0.572375 Mn\n0.177947 0.935594 0.170497 O\n0.683496 0.832035 0.058706 O\n0.344240 0.326618 0.060200 O\n0.822053 0.935594 0.670497 O\n0.316504 0.832035 0.558706 O\n0.836196 0.438436 0.174311 O\n0.814123 0.673307 0.433694 O\n0.163804 0.438436 0.674311 O\n0.655760 0.326618 0.560200 O\n0.185877 0.673307 0.933694 O\n0.667185 0.062740 0.327983 O\n0.163408 0.173774 0.438428 O\n0.332815 0.062740 0.827983 O\n0.836592 0.173774 0.938428 O\n0.293071 0.555885 0.323551 F\n0.706929 0.555885 0.823551 F\n",
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"elements": [
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"formula_full": "Mn8 O14 F2",
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"formula_anonymous": "AB4C7",
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"spacegroup": 7
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{
"id": "mp-850950",
"created_at": "2022-09-04T14:45:39.705860Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.321516 0.000000 0.000000\n0.328723 5.939052 0.000000\n2.132644 1.151471 11.759103\nLi Mn B O\n2 6 6 18\ndirect\n0.039475 0.411507 0.093977 Li\n0.702513 0.089737 0.760641 Li\n0.616732 0.246912 0.988709 Mn\n0.950894 0.596312 0.328826 Mn\n0.282045 0.904722 0.651105 Mn\n0.713865 0.099046 0.348683 Mn\n0.068240 0.420772 0.670604 Mn\n0.395370 0.759366 0.007983 Mn\n0.844922 0.857623 0.117124 B\n0.476088 0.460273 0.221020 B\n0.815579 0.827802 0.557057 B\n0.187858 0.189939 0.442882 B\n0.518156 0.522797 0.779568 B\n0.153765 0.140691 0.884397 B\n0.620284 0.963056 0.086203 O\n0.005786 0.732146 0.046355 O\n0.415660 0.433636 0.115747 O\n0.879545 0.871559 0.229502 O\n0.318229 0.574549 0.299766 O\n0.725363 0.385122 0.242312 O\n0.051463 0.741564 0.577223 O\n0.760447 0.818303 0.447836 O\n0.649081 0.925594 0.640299 O\n0.354130 0.098054 0.358721 O\n0.228196 0.185504 0.554074 O\n0.953195 0.288348 0.417743 O\n0.290599 0.628721 0.751602 O\n0.678240 0.407327 0.704264 O\n0.077717 0.107414 0.783048 O\n0.554739 0.526755 0.892507 O\n0.996334 0.242739 0.970199 O\n0.406364 0.073428 0.898371 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
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"density": 3.1114271069280255,
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"volume": 371.6436309857665,
"volume_molar": 6.994032057355573,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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"energy": -264.41073636,
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},
{
"id": "mp-851117",
"created_at": "2022-09-04T14:41:17.165563Z",
"structure_string": "Mn2 Cr1 Fe3 P6 O24\n1.0\n7.447613 -4.319752 0.000000\n7.447613 4.319752 0.000000\n4.942077 0.000000 7.050041\nMn Cr Fe P O\n2 1 3 6 24\ndirect\n0.998691 0.998691 0.998691 Mn\n0.499655 0.499655 0.499655 Mn\n0.142946 0.142946 0.142946 Cr\n0.854674 0.854674 0.854674 Fe\n0.646015 0.646015 0.646015 Fe\n0.354510 0.354510 0.354510 Fe\n0.957350 0.250536 0.541609 P\n0.541609 0.957350 0.250536 P\n0.250536 0.541609 0.957350 P\n0.751709 0.455666 0.044844 P\n0.455666 0.044844 0.751709 P\n0.044844 0.751709 0.455666 P\n0.886283 0.693810 0.489678 O\n0.693810 0.489678 0.886283 O\n0.941761 0.088269 0.736990 O\n0.489678 0.886283 0.693810 O\n0.998354 0.186253 0.382779 O\n0.761283 0.412687 0.552751 O\n0.736990 0.941761 0.088269 O\n0.552751 0.761283 0.412687 O\n0.814328 0.612181 0.006529 O\n0.412687 0.552751 0.761283 O\n0.916108 0.258597 0.062427 O\n0.612181 0.006529 0.814328 O\n0.382779 0.998354 0.186253 O\n0.088269 0.736990 0.941761 O\n0.590605 0.437857 0.241502 O\n0.186253 0.382779 0.998354 O\n0.437857 0.241502 0.590605 O\n0.258597 0.062427 0.916108 O\n0.241502 0.590605 0.437857 O\n0.006529 0.814328 0.612181 O\n0.503031 0.111489 0.316242 O\n0.062427 0.916108 0.258597 O\n0.316242 0.503031 0.111489 O\n0.111489 0.316242 0.503031 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Fe-Mn-O-P",
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"density_atomic": 0.07936060075142976,
"volume": 453.625598333836,
"volume_molar": 7.5883255708488395,
"formula_full": "Mn2 Cr1 Fe3 P6 O24",
"formula_reduced": "Mn2CrFe3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -290.10360176,
"energy_per_atom": -8.058433382222223,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -261.51260176,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.190000Z",
"spacegroup": 146
},
{
"id": "mp-761716",
"created_at": "2022-09-04T14:40:03.601895Z",
"structure_string": "Mn2 Fe4 O6\n1.0\n2.235537 -6.597795 0.000000\n2.235537 6.597795 0.000000\n0.000000 0.000000 4.470955\nMn Fe O\n2 4 6\ndirect\n0.665382 0.334618 0.000000 Mn\n0.334618 0.665382 0.000000 Mn\n0.168765 0.831235 0.500000 Fe\n0.831235 0.168765 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.669054 0.330946 0.500000 O\n0.164255 0.835745 0.000000 O\n0.330946 0.669054 0.500000 O\n0.835745 0.164255 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 5.4044430714943905,
"density_atomic": 0.0909850990046253,
"volume": 131.88972844212623,
"volume_molar": 6.618820912305497,
"formula_full": "Mn2 Fe4 O6",
"formula_reduced": "MnFe2O3",
"formula_anonymous": "AB2C3",
"energy": -101.26213513,
"energy_per_atom": -8.438511260833334,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -84.78013513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9990695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.169000Z",
"spacegroup": 65
},
{
"id": "mp-849338",
"created_at": "2022-09-04T14:39:40.780391Z",
"structure_string": "Mn8 O14 F2\n1.0\n5.485048 0.000000 0.000000\n0.000000 4.961201 0.000000\n0.000000 4.934819 8.923388\nMn O F\n8 14 2\ndirect\n0.834207 0.249084 0.005203 Mn\n0.143816 0.727790 0.004618 Mn\n0.632093 0.518126 0.241886 Mn\n0.349065 0.998402 0.254541 Mn\n0.165793 0.249084 0.505203 Mn\n0.856184 0.727790 0.504618 Mn\n0.650935 0.998402 0.754541 Mn\n0.367907 0.518126 0.741886 Mn\n0.880436 0.807748 0.114219 O\n0.107513 0.294864 0.118616 O\n0.601246 0.290652 0.135349 O\n0.381175 0.792741 0.131994 O\n0.613040 0.713168 0.365781 O\n0.387806 0.219274 0.364641 O\n0.112233 0.687647 0.385592 O\n0.892487 0.294864 0.618616 O\n0.119564 0.807748 0.614219 O\n0.618825 0.792741 0.631994 O\n0.398754 0.290652 0.635349 O\n0.612194 0.219274 0.864641 O\n0.386960 0.713168 0.865781 O\n0.887767 0.687647 0.885592 O\n0.878691 0.200501 0.377559 F\n0.121309 0.200501 0.877559 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.7970612363104035,
"density_atomic": 0.0988357835510276,
"volume": 242.82703225202965,
"volume_molar": 6.09307736897826,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.66675087,
"energy_per_atom": -7.986114619583333,
"energy_above_hull": null,
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"energy_uncorrected": -167.78075087,
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"updated_at": "2021-11-28T01:34:27.349000Z",
"spacegroup": 7
},
{
"id": "mp-1100502",
"created_at": "2022-09-04T14:47:26.523737Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.010950 0.000000 0.000000\n-0.163370 5.096063 0.000000\n-1.386380 -0.941328 19.385060\nLi Mn O\n9 7 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.995616 0.632566 0.378877 Li\n0.503156 0.744352 0.249652 Li\n0.000399 0.875366 0.125344 Li\n0.500000 0.000000 0.000000 Li\n0.999601 0.124634 0.874656 Li\n0.496844 0.255648 0.750348 Li\n0.004384 0.367434 0.621123 Li\n0.000000 0.000000 0.500000 Li\n0.502961 0.882032 0.620132 Mn\n0.497039 0.117968 0.379868 Mn\n0.991888 0.253240 0.252153 Mn\n0.500134 0.375167 0.125829 Mn\n0.000000 0.500000 0.000000 Mn\n0.499866 0.624833 0.874171 Mn\n0.008112 0.746760 0.747847 Mn\n0.976241 0.713615 0.570805 O\n0.508305 0.829959 0.431718 O\n0.974816 0.968975 0.318409 O\n0.529059 0.080253 0.187784 O\n0.032845 0.205206 0.061753 O\n0.531915 0.330607 0.936092 O\n0.030533 0.451593 0.810907 O\n0.533995 0.586396 0.687409 O\n0.023759 0.286385 0.429195 O\n0.466005 0.413604 0.312591 O\n0.969467 0.548407 0.189093 O\n0.468085 0.669393 0.063908 O\n0.967155 0.794794 0.938247 O\n0.470941 0.919747 0.812216 O\n0.025184 0.031025 0.681591 O\n0.491695 0.170041 0.568282 O\n",
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"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9247755620196063,
"density_atomic": 0.10758320961415473,
"volume": 297.44418403919565,
"volume_molar": 5.597658576648068,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.31585093,
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"updated_at": "2021-11-28T01:38:08.805000Z",
"spacegroup": 2
}
]
}