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{
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"results": [
{
"id": "mp-754097",
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"structure_string": "Li8 Fe4 B4 O16\n1.0\n3.625615 3.497081 -0.000001\n-7.250074 6.992966 -0.000003\n0.000001 -0.000002 6.172451\nLi Fe B O\n8 4 4 16\ndirect\n0.304647 0.347681 0.499993 Li\n0.304645 0.847683 0.499993 Li\n0.695353 0.152320 0.999993 Li\n0.695354 0.652318 0.999993 Li\n0.174298 0.087142 0.749984 Li\n0.174297 0.587141 0.749985 Li\n0.825701 0.412858 0.249984 Li\n0.825703 0.912860 0.249985 Li\n0.315737 0.842264 0.000183 Fe\n0.684273 0.657730 0.500183 Fe\n0.315790 0.342227 0.000165 Fe\n0.684210 0.157769 0.500168 Fe\n0.180934 0.090473 0.249985 B\n0.180932 0.590472 0.249984 B\n0.819065 0.409527 0.749985 B\n0.819067 0.909529 0.749984 B\n0.219008 0.443199 0.242245 O\n0.219008 0.943202 0.242248 O\n0.113655 0.390490 0.757676 O\n0.113654 0.890495 0.757670 O\n0.886344 0.109510 0.257676 O\n0.886346 0.609506 0.257670 O\n0.780991 0.056802 0.742245 O\n0.780991 0.556799 0.742248 O\n0.293842 0.153590 0.049445 O\n0.293842 0.653584 0.049443 O\n0.692692 0.353142 0.950500 O\n0.692700 0.853145 0.950499 O\n0.706157 0.346411 0.549445 O\n0.706157 0.846417 0.549443 O\n0.307307 0.146858 0.450500 O\n0.307299 0.646855 0.450500 O\n",
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],
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"updated_at": "2021-11-28T01:38:09.322000Z",
"spacegroup": 20
},
{
"id": "mp-1178027",
"created_at": "2022-09-04T14:48:11.548263Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n5.104783 1.583107 -2.431979\n1.564908 -5.471560 0.086949\n1.548834 -2.424651 -4.834991\nLi Co Ni O\n2 1 3 8\ndirect\n0.499964 0.000025 0.500011 Li\n0.499988 0.500052 0.499975 Li\n0.999986 0.999921 0.999955 Co\n0.000038 0.999937 0.500098 Ni\n0.000050 0.500261 0.999797 Ni\n0.000072 0.500146 0.500071 Ni\n0.207402 0.254543 0.002237 O\n0.212796 0.209767 0.543266 O\n0.199419 0.741282 0.026646 O\n0.203830 0.723090 0.543056 O\n0.795974 0.276694 0.457059 O\n0.800570 0.258650 0.973434 O\n0.787113 0.790272 0.456671 O\n0.792786 0.745373 0.997737 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 136.9323194267973,
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"formula_full": "Li2 Co1 Ni3 O8",
"formula_reduced": "Li2CoNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -85.5087472,
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"updated_at": "2021-11-28T01:38:29.097000Z",
"spacegroup": 2
},
{
"id": "mp-1412166",
"created_at": "2022-09-04T14:41:50.920381Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n5.626273 0.000000 0.000000\n2.714054 5.002837 0.000000\n2.813297 1.702949 4.864842\nLi Co Ni O\n2 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.002237 0.254543 0.792598 O\n0.543266 0.209767 0.787204 O\n0.026646 0.741282 0.800581 O\n0.543056 0.723090 0.796170 O\n0.456944 0.276910 0.203830 O\n0.973354 0.258718 0.199419 O\n0.456734 0.790233 0.212796 O\n0.997763 0.745457 0.207402 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
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"density": 4.570445170296579,
"density_atomic": 0.10224030616964522,
"volume": 136.93229729545303,
"volume_molar": 5.890182635024182,
"formula_full": "Li2 Co1 Ni3 O8",
"formula_reduced": "Li2CoNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -36.21230256,
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"spacegroup": 2
},
{
"id": "mp-559113",
"created_at": "2022-09-04T14:39:34.162994Z",
"structure_string": "Sc2 H48 C6 S6 N18 O30\n1.0\n6.515911 -9.793787 0.000000\n6.515911 9.793787 0.000000\n-8.204713 0.000000 8.429593\nSc H C S N O\n2 48 6 6 18 30\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000636 0.770416 0.404677 H\n0.345641 0.205700 0.564546 H\n0.016191 0.669482 0.052056 H\n0.435454 0.654359 0.794300 H\n0.253474 0.172238 0.648275 H\n0.185798 0.840529 0.187707 H\n0.335706 0.463757 0.951004 H\n0.351725 0.746526 0.827762 H\n0.664294 0.536243 0.048996 H\n0.052056 0.016191 0.669482 H\n0.983809 0.330518 0.947944 H\n0.123250 0.563424 0.494758 H\n0.205700 0.564546 0.345641 H\n0.999364 0.229584 0.595323 H\n0.648275 0.253474 0.172238 H\n0.840529 0.187707 0.185798 H\n0.933963 0.232139 0.707501 H\n0.463757 0.951004 0.335706 H\n0.794300 0.435454 0.654359 H\n0.048996 0.664294 0.536243 H\n0.232139 0.707501 0.933963 H\n0.947944 0.983809 0.330518 H\n0.669482 0.052056 0.016191 H\n0.563424 0.494758 0.123250 H\n0.292499 0.066037 0.767861 H\n0.767861 0.292499 0.066037 H\n0.812293 0.814202 0.159471 H\n0.066037 0.767861 0.292499 H\n0.505242 0.876750 0.436576 H\n0.876750 0.436576 0.505242 H\n0.159471 0.812293 0.814202 H\n0.330518 0.947944 0.983809 H\n0.436576 0.505242 0.876750 H\n0.187707 0.185798 0.840529 H\n0.951004 0.335706 0.463757 H\n0.564546 0.345641 0.205700 H\n0.770416 0.404677 0.000636 H\n0.172238 0.648275 0.253474 H\n0.746526 0.827762 0.351725 H\n0.827762 0.351725 0.746526 H\n0.654359 0.794300 0.435454 H\n0.229584 0.595323 0.999364 H\n0.707501 0.933963 0.232139 H\n0.536243 0.048996 0.664294 H\n0.494758 0.123250 0.563424 H\n0.814202 0.159471 0.812293 H\n0.595323 0.999364 0.229584 H\n0.404677 0.000636 0.770416 H\n0.396322 0.110952 0.671487 C\n0.889048 0.328513 0.603678 C\n0.603678 0.889048 0.328513 C\n0.328513 0.603678 0.889048 C\n0.671487 0.396322 0.110952 C\n0.110952 0.671487 0.396322 C\n0.123355 0.254727 0.379992 S\n0.745273 0.620008 0.876645 S\n0.254727 0.379992 0.123355 S\n0.876645 0.745273 0.620008 S\n0.620008 0.876645 0.745273 S\n0.379992 0.123355 0.254727 S\n0.665729 0.823472 0.367640 N\n0.632360 0.334271 0.176528 N\n0.751246 0.370303 0.062885 N\n0.367640 0.665729 0.823472 N\n0.062885 0.751246 0.370303 N\n0.488127 0.098698 0.635691 N\n0.334271 0.176528 0.632360 N\n0.176528 0.632360 0.334271 N\n0.511873 0.901302 0.364309 N\n0.635691 0.488127 0.098698 N\n0.098698 0.635691 0.488127 N\n0.629697 0.937115 0.248754 N\n0.901302 0.364309 0.511873 N\n0.364309 0.511873 0.901302 N\n0.823472 0.367640 0.665729 N\n0.370303 0.062885 0.751246 N\n0.248754 0.629697 0.937115 N\n0.937115 0.248754 0.629697 N\n0.955529 0.886835 0.781953 O\n0.218047 0.044471 0.113165 O\n0.113165 0.218047 0.044471 O\n0.919844 0.802069 0.540179 O\n0.140126 0.128292 0.728126 O\n0.473264 0.300328 0.353456 O\n0.802069 0.540179 0.919844 O\n0.651769 0.635043 0.928274 O\n0.271874 0.859874 0.871708 O\n0.364957 0.071726 0.348231 O\n0.128292 0.728126 0.140126 O\n0.781953 0.955529 0.886835 O\n0.071726 0.348231 0.364957 O\n0.859874 0.871708 0.271874 O\n0.526736 0.699672 0.646544 O\n0.540179 0.919844 0.802069 O\n0.646544 0.526736 0.699672 O\n0.348231 0.364957 0.071726 O\n0.635043 0.928274 0.651769 O\n0.044471 0.113165 0.218047 O\n0.886835 0.781953 0.955529 O\n0.871708 0.271874 0.859874 O\n0.300328 0.353456 0.473264 O\n0.080156 0.197931 0.459821 O\n0.728126 0.140126 0.128292 O\n0.353456 0.473264 0.300328 O\n0.699672 0.646544 0.526736 O\n0.459821 0.080156 0.197931 O\n0.928274 0.651769 0.635043 O\n0.197931 0.459821 0.080156 O\n",
"nsites": 110,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sc",
"density": 1.7515601711413566,
"density_atomic": 0.10224222330401271,
"volume": 1075.876447570197,
"volume_molar": 5.890072188760442,
"formula_full": "Sc2 H48 C6 S6 N18 O30",
"formula_reduced": "ScH24C3S3(N3O5)3",
"formula_anonymous": "AB3C3D9E15F24",
"energy": -679.0588290400001,
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"updated_at": "2021-11-28T01:34:25.684000Z",
"spacegroup": 148
},
{
"id": "mp-1653421",
"created_at": "2022-09-04T14:45:20.763334Z",
"structure_string": "Li26 Mn4 O18\n1.0\n5.688909 0.077656 -0.050349\n-0.136657 10.037611 -0.048938\n0.298503 0.047047 8.217083\nLi Mn O\n26 4 18\ndirect\n0.127775 0.152207 0.442361 Li\n0.638762 0.663951 0.423704 Li\n0.176015 0.151415 0.939753 Li\n0.684682 0.656878 0.944985 Li\n0.436165 0.152944 0.216899 Li\n0.970423 0.667392 0.215140 Li\n0.520841 0.495642 0.213353 Li\n0.017326 0.982464 0.215915 Li\n0.651227 0.310446 0.421148 Li\n0.163831 0.815169 0.417200 Li\n0.619527 0.346073 0.964715 Li\n0.145775 0.854982 0.944534 Li\n0.682384 0.024433 0.428613 Li\n0.186996 0.524350 0.421931 Li\n0.806946 0.152015 0.068006 Li\n0.322185 0.658707 0.059522 Li\n0.821791 0.484131 0.569917 Li\n0.321029 0.985719 0.586260 Li\n0.954070 0.308227 0.750881 Li\n0.485777 0.809084 0.746669 Li\n0.969262 0.012556 0.751161 Li\n0.493495 0.508221 0.751267 Li\n0.150558 0.472555 0.936357 Li\n0.648164 0.970585 0.934103 Li\n0.302423 0.335122 0.590582 Li\n0.815474 0.838109 0.574116 Li\n0.036001 0.662617 0.734870 Mn\n0.521182 0.849529 0.217367 Mn\n0.532245 0.163261 0.742307 Mn\n0.023935 0.338695 0.223656 Mn\n0.174471 0.162494 0.675754 O\n0.706943 0.659745 0.654441 O\n0.500581 0.161631 0.991026 O\n0.021333 0.661675 0.967415 O\n0.638186 0.344227 0.655465 O\n0.136253 0.835660 0.671705 O\n0.131264 0.486488 0.677360 O\n0.643802 0.980655 0.664813 O\n0.848610 0.491868 0.327116 O\n0.330715 0.997726 0.348780 O\n0.847830 0.174766 0.307049 O\n0.337747 0.667956 0.306933 O\n0.959515 0.320695 0.002041 O\n0.479874 0.813283 0.978894 O\n0.970502 0.006264 0.987536 O\n0.474851 0.506558 0.985834 O\n0.301136 0.333177 0.350959 O\n0.835833 0.830302 0.339715 O\n",
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"volume": 469.470894592153,
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"formula_full": "Li26 Mn4 O18",
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"spacegroup": 1
},
{
"id": "mp-1308491",
"created_at": "2022-09-04T14:43:39.200608Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.821149 0.009432 -0.000434\n-2.895862 8.800071 -4.950273\n2.914886 2.891680 4.864536\nLi Mn O\n10 8 16\ndirect\n0.000970 0.250586 0.249488 Li\n0.999418 0.749634 0.750397 Li\n0.903310 0.395643 0.576960 Li\n0.918052 0.913563 0.066562 Li\n0.082295 0.586409 0.432669 Li\n0.096433 0.104786 0.923681 Li\n0.500001 0.250045 0.750417 Li\n0.500001 0.749889 0.249875 Li\n0.999614 0.749666 0.249737 Li\n0.000108 0.250345 0.750368 Li\n0.498531 0.996436 0.999399 Mn\n0.501682 0.503671 0.500275 Mn\n0.508501 0.003409 0.488407 Mn\n0.491446 0.496542 0.011516 Mn\n0.005717 0.002572 0.489912 Mn\n0.994259 0.497246 0.010053 Mn\n0.500022 0.250047 0.250193 Mn\n0.499920 0.749982 0.750077 Mn\n0.746765 0.121571 0.608612 O\n0.736229 0.616444 0.119766 O\n0.262974 0.883932 0.380264 O\n0.253603 0.377589 0.891709 O\n0.730824 0.876321 0.394367 O\n0.726119 0.374148 0.900512 O\n0.272695 0.125259 0.599647 O\n0.270330 0.624137 0.105318 O\n0.260914 0.869387 0.884315 O\n0.253786 0.389529 0.390260 O\n0.733578 0.873581 0.868342 O\n0.750467 0.391974 0.378581 O\n0.249554 0.107981 0.121696 O\n0.266708 0.626582 0.631216 O\n0.745749 0.110300 0.110427 O\n0.739424 0.630794 0.614981 O\n",
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"formula_full": "Li10 Mn8 O16",
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},
{
"id": "mp-1035195",
"created_at": "2022-09-04T14:39:14.293296Z",
"structure_string": "Mg14 V1 Zn1 O16\n1.0\n8.549451 0.000000 0.000000\n0.000000 8.549451 0.000000\n0.000000 0.000000 4.281774\nMg V Zn O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250052 0.500000 Mg\n0.000000 0.749948 0.500000 Mg\n0.500000 0.249001 0.500000 Mg\n0.500000 0.750999 0.500000 Mg\n0.250052 -0.000000 0.500000 Mg\n0.249001 0.500000 0.500000 Mg\n0.749948 0.000000 0.500000 Mg\n0.750999 0.500000 0.500000 Mg\n0.249521 0.249521 0.000000 Mg\n0.249521 0.750479 0.000000 Mg\n0.750479 0.249521 -0.000000 Mg\n0.750479 0.750479 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Zn\n0.253098 0.000000 0.000000 O\n0.245206 0.500000 0.000000 O\n0.746902 -0.000000 0.000000 O\n0.754794 0.500000 0.000000 O\n0.250005 0.250005 0.500000 O\n0.250005 0.749995 0.500000 O\n0.749995 0.250005 0.500000 O\n0.749995 0.749995 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253098 -0.000000 O\n0.000000 0.746902 0.000000 O\n0.500000 0.245206 0.000000 O\n0.500000 0.754794 0.000000 O\n",
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"formula_full": "Mg14 V1 Zn1 O16",
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