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{
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{
"id": "mp-752530",
"created_at": "2022-09-04T14:41:24.727716Z",
"structure_string": "Li2 Mn1 Ni3 O8\n1.0\n-0.000069 2.994010 -4.894548\n-5.116392 1.456226 -2.472177\n-1.631006 5.505593 0.004876\nLi Mn Ni O\n2 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.499999 0.000000 Li\n0.999999 0.000004 0.499995 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000001 Ni\n0.500000 0.000000 0.000001 Ni\n0.746844 0.795631 0.210691 O\n0.253156 0.204368 0.789310 O\n0.239628 0.797409 0.223336 O\n0.760372 0.202591 0.776665 O\n0.742384 0.786664 0.754113 O\n0.216847 0.786653 0.754121 O\n0.783154 0.213348 0.245880 O\n0.257616 0.213336 0.245887 O\n",
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"updated_at": "2021-11-28T01:35:22.353000Z",
"spacegroup": 12
},
{
"id": "mp-505176",
"created_at": "2022-09-04T14:43:04.699657Z",
"structure_string": "Co8 P8 H16 O36\n1.0\n14.195296 0.000000 0.000000\n0.000000 6.409319 0.000000\n0.000000 5.669381 7.388179\nCo P H O\n8 8 16 36\ndirect\n0.389080 0.816071 0.418273 Co\n0.889080 0.183929 0.081727 Co\n0.610920 0.183929 0.581727 Co\n0.110920 0.816071 0.918273 Co\n0.248228 0.297208 0.150898 Co\n0.748228 0.702792 0.349102 Co\n0.751772 0.702792 0.849102 Co\n0.251772 0.297208 0.650898 Co\n0.084719 0.388703 0.850028 P\n0.584719 0.611297 0.649972 P\n0.915281 0.611297 0.149972 P\n0.415281 0.388703 0.350028 P\n0.187325 0.859544 0.573247 P\n0.687325 0.140456 0.926753 P\n0.812675 0.140456 0.426753 P\n0.312675 0.859544 0.073247 P\n0.052285 0.044310 0.303242 H\n0.552285 0.955690 0.196758 H\n0.947715 0.955690 0.696758 H\n0.447715 0.044310 0.803242 H\n0.024001 0.849064 0.261450 H\n0.524001 0.150936 0.238550 H\n0.975999 0.150936 0.738550 H\n0.475999 0.849064 0.761450 H\n0.180534 0.571935 0.312268 H\n0.680534 0.428065 0.187732 H\n0.819466 0.428065 0.687732 H\n0.319466 0.571935 0.812268 H\n0.108758 0.364010 0.455374 H\n0.608758 0.635990 0.044626 H\n0.891242 0.635990 0.544626 H\n0.391242 0.364010 0.955374 H\n0.980376 0.322976 0.870556 O\n0.480376 0.677024 0.629444 O\n0.019624 0.677024 0.129444 O\n0.519624 0.322976 0.370556 O\n0.143773 0.194295 0.842420 O\n0.643773 0.805705 0.657580 O\n0.856227 0.805705 0.157580 O\n0.356227 0.194295 0.342420 O\n0.125626 0.432341 0.983540 O\n0.625626 0.567659 0.516460 O\n0.874374 0.567659 0.016460 O\n0.374374 0.432341 0.483540 O\n0.161371 0.080826 0.377245 O\n0.661371 0.919174 0.122755 O\n0.838629 0.919174 0.622755 O\n0.338629 0.080826 0.877245 O\n0.202727 0.948537 0.692625 O\n0.702727 0.051463 0.807375 O\n0.797273 0.051463 0.307375 O\n0.297273 0.948537 0.192625 O\n0.270419 0.679953 0.600065 O\n0.770419 0.320047 0.899935 O\n0.729581 0.320047 0.399935 O\n0.229581 0.679953 0.100065 O\n0.094237 0.673740 0.651885 O\n0.594237 0.326260 0.848115 O\n0.905763 0.326260 0.348115 O\n0.405763 0.673740 0.151885 O\n0.997432 0.975301 0.277463 O\n0.497432 0.024699 0.222537 O\n0.002568 0.024699 0.722537 O\n0.502568 0.975301 0.777463 O\n0.155507 0.491429 0.435413 O\n0.655507 0.508571 0.064587 O\n0.844493 0.508571 0.564587 O\n0.344493 0.491429 0.935413 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 3.2394974581666034,
"density_atomic": 0.1011614774197071,
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"formula_full": "Co8 P8 H16 O36",
"formula_reduced": "Co2P2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -462.66703339,
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"updated_at": "2021-11-28T01:36:02.874000Z",
"spacegroup": 14
},
{
"id": "mp-19071",
"created_at": "2022-09-04T14:40:01.993752Z",
"structure_string": "Co4 Si2 O8\n1.0\n0.000000 4.105402 4.105402\n4.105402 0.000000 4.105402\n4.105402 4.105402 0.000000\nCo Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.882801 0.882801 0.882801 O\n0.351597 0.882801 0.882801 O\n0.367199 0.367199 0.367199 O\n0.882801 0.882801 0.351597 O\n0.898403 0.367199 0.367199 O\n0.882801 0.351597 0.882801 O\n0.367199 0.367199 0.898403 O\n0.367199 0.898403 0.367199 O\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Co-O-Si",
"density": 5.038448836382073,
"density_atomic": 0.10116515968038635,
"volume": 138.38756390273642,
"volume_molar": 5.952781351826955,
"formula_full": "Co4 Si2 O8",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy": -107.88506366,
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"updated_at": "2021-11-28T01:34:44.406000Z",
"spacegroup": 227
},
{
"id": "mp-759859",
"created_at": "2022-09-04T14:47:20.992241Z",
"structure_string": "Mn1 Ni3 O4\n1.0\n3.025033 -4.286788 0.000000\n3.025033 4.286788 0.000000\n0.000000 0.000000 3.049062\nMn Ni O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.244426 0.755574 0.000000 O\n0.759908 0.759908 0.500000 O\n0.240092 0.240092 0.500000 O\n0.755574 0.244426 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ni",
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],
"chemical_system": "Mn-Ni-O",
"density": 6.194925178958791,
"density_atomic": 0.10116530910602564,
"volume": 79.07849114181673,
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"formula_full": "Mn1 Ni3 O4",
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"formula_anonymous": "AB3C4",
"energy": -57.18684565,
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"spacegroup": 65
},
{
"id": "mp-1234193",
"created_at": "2022-09-04T14:40:20.809218Z",
"structure_string": "Mg1 Zr2 H12 O4 F12\n1.0\n6.917225 -0.043872 -0.000000\n2.793005 -6.669825 -0.000000\n1.396503 -3.334913 -6.659442\nMg Zr H O F\n1 2 12 4 12\ndirect\n0.250000 0.493163 0.013675 Mg\n0.250000 0.961028 0.077944 Zr\n0.750000 0.033826 0.932349 Zr\n0.111018 0.630492 0.492105 H\n0.656214 0.129723 0.510239 H\n0.843786 0.360040 0.510239 H\n0.388982 0.877401 0.492105 H\n0.455430 0.394809 0.391143 H\n0.922670 0.777672 0.610528 H\n0.577330 0.611800 0.610528 H\n0.044570 0.214048 0.391143 H\n0.037776 0.497403 0.735295 H\n0.578864 0.237125 0.265466 H\n0.921136 0.497409 0.265466 H\n0.462224 0.767301 0.735295 H\n0.959453 0.361428 0.399891 O\n0.507676 0.773208 0.597442 O\n0.992324 0.629350 0.597442 O\n0.540547 0.238682 0.399891 O\n0.214249 0.031545 0.346898 F\n0.679904 0.376715 0.652453 F\n0.820096 0.970831 0.652453 F\n0.285751 0.621558 0.346898 F\n0.056240 0.072459 0.821841 F\n0.581239 0.826018 0.179269 F\n0.918761 0.994713 0.179269 F\n0.443760 0.105700 0.821841 F\n0.110570 0.346044 0.950770 F\n0.523622 0.268471 0.056996 F\n0.976378 0.674533 0.056996 F\n0.389430 0.703184 0.950770 F\n",
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],
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"volume_molar": 5.952760516912613,
"formula_full": "Mg1 Zr2 H12 O4 F12",
"formula_reduced": "MgZr2H12(OF3)4",
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:44:15.690483Z",
"structure_string": "Mg3 Si9 B36 C1\n1.0\n6.205248 -5.052623 0.000000\n6.205248 5.052623 0.000000\n2.091150 0.000000 7.724066\nMg Si B C\n3 9 36 1\ndirect\n0.499047 0.999726 0.499047 Mg\n0.999726 0.499047 0.499047 Mg\n0.499047 0.499047 0.999726 Mg\n0.572674 0.572674 0.572674 Si\n0.429015 0.429015 0.429015 Si\n0.738592 0.738592 0.343169 Si\n0.738592 0.343169 0.738592 Si\n0.343169 0.738592 0.738592 Si\n0.261677 0.261677 0.655334 Si\n0.261677 0.655334 0.261677 Si\n0.655334 0.261677 0.261677 Si\n0.955834 0.955834 0.955834 Si\n0.704048 0.994090 0.994090 B\n0.994090 0.994090 0.704048 B\n0.994090 0.704048 0.994090 B\n0.276037 0.017866 0.017866 B\n0.017866 0.017866 0.276037 B\n0.017866 0.276037 0.017866 B\n0.624544 0.980601 0.800269 B\n0.980601 0.800269 0.624544 B\n0.800269 0.624544 0.980601 B\n0.980601 0.624544 0.800269 B\n0.624544 0.800269 0.980601 B\n0.800269 0.980601 0.624544 B\n0.372824 0.022539 0.202909 B\n0.022539 0.202909 0.372824 B\n0.202909 0.372824 0.022539 B\n0.022539 0.372824 0.202909 B\n0.372824 0.202909 0.022539 B\n0.202909 0.022539 0.372824 B\n0.580648 0.178727 0.891950 B\n0.178727 0.891950 0.580648 B\n0.891950 0.580648 0.178727 B\n0.178727 0.580648 0.891950 B\n0.580648 0.891950 0.178727 B\n0.891950 0.178727 0.580648 B\n0.410986 0.825788 0.109300 B\n0.825788 0.109300 0.410986 B\n0.109300 0.410986 0.825788 B\n0.825788 0.410986 0.109300 B\n0.410986 0.109300 0.825788 B\n0.109300 0.825788 0.410986 B\n0.556367 0.125604 0.125604 B\n0.125604 0.125604 0.556367 B\n0.125604 0.556367 0.125604 B\n0.434746 0.878413 0.878413 B\n0.878413 0.878413 0.434746 B\n0.878413 0.434746 0.878413 B\n0.067756 0.067756 0.067756 C\n",
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"elements": [
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"B",
"C"
],
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"volume": 484.3418649363028,
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"formula_full": "Mg3 Si9 B36 C1",
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"spacegroup": 160
},
{
"id": "mp-755747",
"created_at": "2022-09-04T14:44:20.094858Z",
"structure_string": "Li4 Fe2 F8\n1.0\n1.451429 -4.828899 0.000000\n1.451429 4.828899 0.000000\n0.000000 0.000000 9.872087\nLi Fe F\n4 2 8\ndirect\n0.625242 0.374758 0.063938 Li\n0.625242 0.374758 0.436062 Li\n0.374758 0.625242 0.563938 Li\n0.374758 0.625242 0.936062 Li\n0.879405 0.120595 0.250000 Fe\n0.120595 0.879405 0.750000 Fe\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.536277 0.463723 0.250000 F\n0.721148 0.278852 0.618324 F\n0.721148 0.278852 0.881676 F\n0.463723 0.536277 0.750000 F\n0.278852 0.721148 0.118324 F\n0.278852 0.721148 0.381676 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.497173624329281,
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"volume": 138.38304662937634,
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"formula_full": "Li4 Fe2 F8",
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"formula_anonymous": "AB2C4",
"energy": -79.8549563,
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{
"id": "mp-757843",
"created_at": "2022-09-04T14:47:45.274485Z",
"structure_string": "Li4 Co3 Ni3 Sb2 O16\n1.0\n2.884777 5.051130 0.000000\n-2.884777 5.051130 0.000000\n0.000000 0.299687 9.496883\nLi Co Ni Sb O\n4 3 3 2 16\ndirect\n0.662962 0.662962 0.099178 Li\n0.002753 0.002753 0.008210 Li\n0.004581 0.004581 0.508043 Li\n0.333381 0.333381 0.599511 Li\n0.340021 0.831049 0.785163 Co\n0.831049 0.340021 0.785163 Co\n0.171276 0.171276 0.284824 Co\n0.831907 0.831907 0.786790 Ni\n0.168702 0.663423 0.285898 Ni\n0.663423 0.168702 0.285898 Ni\n0.669273 0.669273 0.513664 Sb\n0.329593 0.329593 0.010467 Sb\n0.332145 0.843354 0.405245 O\n0.516634 0.516634 0.666369 O\n0.666128 0.666128 0.883064 O\n0.001421 0.001421 0.696940 O\n0.006411 0.006411 0.197921 O\n0.843354 0.332145 0.405245 O\n0.509121 0.969607 0.658263 O\n0.969607 0.509121 0.658263 O\n0.162202 0.162202 0.896954 O\n0.843960 0.843960 0.405921 O\n0.025318 0.472945 0.156093 O\n0.472945 0.025318 0.156093 O\n0.328798 0.328798 0.381809 O\n0.164500 0.678149 0.906376 O\n0.480021 0.480021 0.158609 O\n0.678149 0.164500 0.906376 O\n",
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],
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"formula_full": "Li4 Co3 Ni3 Sb2 O16",
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},
{
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{
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{
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