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{
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"results": [
{
"id": "mp-551403",
"created_at": "2022-09-04T14:40:11.004597Z",
"structure_string": "Ba4 Fe4 S4 O2 F4\n1.0\n4.103571 0.002494 -0.847988\n-0.177284 4.099419 -0.848190\n3.843178 4.016963 18.614128\nBa Fe S O F\n4 4 4 2 4\ndirect\n0.999999 0.999997 0.333368 Ba\n0.499998 0.499997 0.833368 Ba\n0.499993 0.499998 0.166633 Ba\n0.999992 0.999998 0.666633 Ba\n0.500035 0.000000 0.999992 Fe\n0.499997 0.000015 0.500003 Fe\n0.000036 0.500000 0.499992 Fe\n0.999996 0.500016 0.000003 Fe\n0.500060 0.500066 0.412633 S\n0.000059 0.000066 0.912634 S\n0.999934 0.999932 0.087367 S\n0.499933 0.499932 0.587367 S\n0.499993 0.499999 0.999999 O\n0.999993 0.999999 0.499999 O\n0.499984 0.000009 0.250009 F\n0.999984 0.500008 0.750009 F\n0.000007 0.499986 0.249996 F\n0.500007 0.999986 0.749996 F\n",
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"volume": 341.0769847874762,
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"formula_full": "Ba4 Fe4 S4 O2 F4",
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"spacegroup": 139
},
{
"id": "mp-1274711",
"created_at": "2022-09-04T14:40:12.957863Z",
"structure_string": "Fe4 B4 O12\n1.0\n-4.980186 -0.000046 -0.422249\n1.984920 4.325021 5.650633\n-1.984875 4.325210 -5.650807\nFe B O\n4 4 12\ndirect\n0.750130 0.750244 0.249674 Fe\n0.499857 0.499685 0.500269 Fe\n0.250128 0.250242 0.749682 Fe\n0.999863 0.999679 0.000275 Fe\n0.874999 0.208256 0.458271 B\n0.375002 0.708248 0.958264 B\n0.625008 0.291730 0.041704 B\n0.125008 0.791738 0.541703 B\n0.875088 0.048590 0.298619 O\n0.375096 0.548596 0.798597 O\n0.624911 0.451442 0.201410 O\n0.124897 0.951421 0.701419 O\n0.634841 0.287064 0.538502 O\n0.134840 0.787049 0.038506 O\n0.615051 0.788594 0.037172 O\n0.115060 0.288605 0.537169 O\n0.384704 0.211352 0.962941 O\n0.884711 0.711357 0.462923 O\n0.365409 0.713058 0.461440 O\n0.865399 0.213052 0.961460 O\n",
"nsites": 20,
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"elements": [
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"density": 3.2244287215966017,
"density_atomic": 0.08468055962516864,
"volume": 236.18171736852372,
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"formula_full": "Fe4 B4 O12",
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"formula_anonymous": "ABC3",
"energy": -163.330856,
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"updated_at": "2021-11-28T01:34:49.770000Z",
"spacegroup": 194
},
{
"id": "mp-530399",
"created_at": "2022-09-04T14:40:10.198885Z",
"structure_string": "Li4 Al20 O32\n1.0\n7.987367 0.000000 0.000000\n0.000000 7.987367 0.000000\n0.000000 0.000000 7.987367\nLi Al O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.997622 0.997622 0.997622 Al\n0.002378 0.497622 0.502378 Al\n0.118726 0.625000 0.131274 Al\n0.125000 0.368726 0.881274 Al\n0.131274 0.118726 0.625000 Al\n0.247622 0.747622 0.752378 Al\n0.252378 0.252378 0.252378 Al\n0.368726 0.881274 0.125000 Al\n0.375000 0.631274 0.381274 Al\n0.381274 0.375000 0.631274 Al\n0.497622 0.502378 0.002378 Al\n0.502378 0.002378 0.497622 Al\n0.618726 0.875000 0.868726 Al\n0.625000 0.131274 0.118726 Al\n0.631274 0.381274 0.375000 Al\n0.747622 0.752378 0.247622 Al\n0.752378 0.247622 0.747622 Al\n0.868726 0.618726 0.875000 Al\n0.875000 0.868726 0.618726 Al\n0.881274 0.125000 0.368726 Al\n0.614494 0.885506 0.114494 O\n0.615474 0.614717 0.366894 O\n0.864494 0.864494 0.864494 O\n0.865474 0.116894 0.135283 O\n0.866894 0.884526 0.385283 O\n0.885283 0.633106 0.115474 O\n0.114494 0.614494 0.885506 O\n0.114717 0.133106 0.384526 O\n0.115474 0.885283 0.633106 O\n0.116894 0.135283 0.865474 O\n0.133106 0.384526 0.114717 O\n0.135283 0.865474 0.116894 O\n0.364494 0.635506 0.135506 O\n0.364717 0.134526 0.616894 O\n0.365474 0.383106 0.864717 O\n0.366894 0.615474 0.614717 O\n0.383106 0.864717 0.365474 O\n0.384526 0.114717 0.133106 O\n0.385283 0.866894 0.884526 O\n0.385506 0.385506 0.385506 O\n0.614717 0.366894 0.615474 O\n0.616894 0.364717 0.134526 O\n0.633106 0.115474 0.885283 O\n0.634526 0.883106 0.635283 O\n0.635283 0.634526 0.883106 O\n0.635506 0.135506 0.364494 O\n0.864717 0.365474 0.383106 O\n0.883106 0.635283 0.634526 O\n0.884526 0.385283 0.866894 O\n0.885506 0.114494 0.614494 O\n0.134526 0.616894 0.364717 O\n0.135506 0.364494 0.635506 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Al-Li-O",
"density": 3.5173109456293474,
"density_atomic": 0.10989479115624838,
"volume": 509.57829220840154,
"volume_molar": 5.479914649856081,
"formula_full": "Li4 Al20 O32",
"formula_reduced": "LiAl5O8",
"formula_anonymous": "AB5C8",
"energy": -428.68099316,
"energy_per_atom": -7.655017735,
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"updated_at": "2021-11-28T01:34:56.163000Z",
"spacegroup": 212
},
{
"id": "mp-1209937",
"created_at": "2022-09-04T14:40:10.410287Z",
"structure_string": "Nd4 Lu4 O12\n1.0\n5.731661 0.000000 0.000000\n0.000000 5.979581 0.000000\n0.000000 0.000000 8.327143\nNd Lu O\n4 4 12\ndirect\n0.014473 0.445450 0.250000 Nd\n0.985527 0.554550 0.750000 Nd\n0.514473 0.054550 0.750000 Nd\n0.485527 0.945450 0.250000 Nd\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Lu\n0.311219 0.191077 0.064999 O\n0.688781 0.808923 0.935001 O\n0.811219 0.308923 0.935001 O\n0.688781 0.808923 0.564999 O\n0.188781 0.691077 0.064999 O\n0.311219 0.191077 0.435001 O\n0.188781 0.691077 0.435001 O\n0.811219 0.308923 0.564999 O\n0.623970 0.554097 0.250000 O\n0.376030 0.445903 0.750000 O\n0.123970 0.945903 0.750000 O\n0.876030 0.054097 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-Nd-O",
"density": 8.54619906883572,
"density_atomic": 0.07007816536998096,
"volume": 285.39559924848294,
"volume_molar": 8.593462354794573,
"formula_full": "Nd4 Lu4 O12",
"formula_reduced": "NdLuO3",
"formula_anonymous": "ABC3",
"energy": -175.1347262,
"energy_per_atom": -8.756736309999999,
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"updated_at": "2021-11-28T01:34:55.997000Z",
"spacegroup": 62
},
{
"id": "mp-19363",
"created_at": "2022-09-04T14:40:10.245203Z",
"structure_string": "Hg2 Mo2 O8\n1.0\n3.167670 5.712540 0.000000\n-3.167670 5.712540 0.000000\n0.000000 1.973920 4.896418\nHg Mo O\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.184448 0.815552 0.250000 Mo\n0.815552 0.184448 0.750000 Mo\n0.469336 0.757643 0.032160 O\n0.242357 0.530664 0.467840 O\n0.530664 0.242357 0.967840 O\n0.757643 0.469336 0.532160 O\n0.008008 0.187771 0.968880 O\n0.812229 0.991992 0.531120 O\n0.991992 0.812229 0.031120 O\n0.187771 0.008008 0.468880 O\n",
"nsites": 12,
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"elements": [
"Hg",
"Mo",
"O"
],
"chemical_system": "Hg-Mo-O",
"density": 6.756782566607497,
"density_atomic": 0.06771791515803971,
"volume": 177.20569175814796,
"volume_molar": 8.89298016033949,
"formula_full": "Hg2 Mo2 O8",
"formula_reduced": "HgMoO4",
"formula_anonymous": "ABC4",
"energy": -80.37478587000001,
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"updated_at": "2021-11-28T01:34:52.380000Z",
"spacegroup": 15
},
{
"id": "mp-769384",
"created_at": "2022-09-04T14:40:11.231661Z",
"structure_string": "Li12 Nb4 O4 F24\n1.0\n5.298685 0.000000 0.000000\n0.000000 5.360504 0.000000\n0.000000 0.000000 16.579910\nLi Nb O F\n12 4 4 24\ndirect\n0.754311 0.966509 0.246508 Li\n0.260754 0.996314 0.128269 Li\n0.780695 0.983427 0.508494 Li\n0.719305 0.016573 0.008494 Li\n0.239246 0.003686 0.628269 Li\n0.745689 0.033491 0.746508 Li\n0.245689 0.466509 0.253492 Li\n0.739246 0.496314 0.371731 Li\n0.219305 0.483427 0.991506 Li\n0.280695 0.516573 0.491506 Li\n0.760754 0.503686 0.871731 Li\n0.254311 0.533491 0.753492 Li\n0.242618 0.002073 0.874599 Nb\n0.257382 0.997927 0.374599 Nb\n0.757382 0.502073 0.625401 Nb\n0.742618 0.497927 0.125401 Nb\n0.918042 0.788442 0.641197 O\n0.581958 0.211558 0.141197 O\n0.081958 0.288442 0.858803 O\n0.418042 0.711558 0.358803 O\n0.984852 0.795815 0.806464 F\n0.929196 0.848967 0.112709 F\n0.998639 0.827786 0.952018 F\n0.897519 0.868637 0.373100 F\n0.161785 0.881759 0.491534 F\n0.376899 0.969010 0.757285 F\n0.123101 0.030990 0.257285 F\n0.338215 0.118241 0.991534 F\n0.602481 0.131363 0.873100 F\n0.501361 0.172214 0.452018 F\n0.570804 0.151033 0.612709 F\n0.515148 0.204185 0.306464 F\n0.015148 0.295815 0.693536 F\n0.070804 0.348967 0.387291 F\n0.001361 0.327786 0.547982 F\n0.102481 0.368637 0.126900 F\n0.838215 0.381759 0.008466 F\n0.623101 0.469010 0.742715 F\n0.876899 0.530990 0.242715 F\n0.661785 0.618241 0.508466 F\n0.397519 0.631363 0.626900 F\n0.498639 0.672214 0.047982 F\n0.429196 0.651033 0.887291 F\n0.484852 0.704185 0.193536 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"O",
"F"
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"density": 3.437501814272727,
"density_atomic": 0.09343224436052376,
"volume": 470.9294987094469,
"volume_molar": 6.445463021055743,
"formula_full": "Li12 Nb4 O4 F24",
"formula_reduced": "Li3NbOF6",
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"energy": -269.99739166,
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"updated_at": "2021-11-28T01:34:48.131000Z",
"spacegroup": 19
},
{
"id": "mp-773051",
"created_at": "2022-09-04T14:40:09.832197Z",
"structure_string": "Li4 Mn6 Se8 O24\n1.0\n-7.699992 0.000000 0.000000\n3.750825 7.680709 0.000000\n-0.354830 -3.110052 -10.341092\nLi Mn Se O\n4 6 8 24\ndirect\n0.751193 0.543792 0.929597 Li\n0.648386 0.545090 0.415733 Li\n0.351614 0.454910 0.584267 Li\n0.248807 0.456208 0.070403 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.938855 0.283956 0.783243 Mn\n0.945431 0.625915 0.673326 Mn\n0.054569 0.374085 0.326674 Mn\n0.061145 0.716044 0.216757 Mn\n0.712177 0.212237 0.479145 Se\n0.726944 0.245791 0.067155 Se\n0.676711 0.741181 0.204483 Se\n0.680432 0.817853 0.729870 Se\n0.319568 0.182147 0.270130 Se\n0.323289 0.258819 0.795517 Se\n0.273056 0.754209 0.932845 Se\n0.287823 0.787763 0.520855 Se\n0.902393 0.160624 0.427483 O\n0.958217 0.409712 0.151799 O\n0.751323 0.049269 0.025127 O\n0.785758 0.336211 0.640639 O\n0.740578 0.299391 0.923151 O\n0.778300 0.384190 0.407144 O\n0.868380 0.814232 0.813272 O\n0.857024 0.749636 0.096299 O\n0.808106 0.739611 0.336359 O\n0.642915 0.628887 0.604045 O\n0.799158 0.993506 0.659457 O\n0.490229 0.478410 0.846608 O\n0.509771 0.521590 0.153392 O\n0.200842 0.006494 0.340543 O\n0.357085 0.371113 0.395955 O\n0.191894 0.260389 0.663641 O\n0.142976 0.250364 0.903701 O\n0.131620 0.185768 0.186728 O\n0.221700 0.615810 0.592856 O\n0.259422 0.700609 0.076849 O\n0.214242 0.663789 0.359361 O\n0.248677 0.950731 0.974873 O\n0.041783 0.590288 0.848201 O\n0.097607 0.839376 0.572517 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Se",
"density": 3.728034752245043,
"density_atomic": 0.06867383541859708,
"volume": 611.5866362202084,
"volume_molar": 8.769192405364308,
"formula_full": "Li4 Mn6 Se8 O24",
"formula_reduced": "Li2Mn3(SeO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -282.35627945,
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"updated_at": "2021-11-28T01:34:52.474000Z",
"spacegroup": 2
},
{
"id": "mp-764791",
"created_at": "2022-09-04T14:40:10.576764Z",
"structure_string": "Li8 Mn4 Si8 O24\n1.0\n-2.891112 5.141476 -0.271093\n-8.638788 -4.858111 -0.000111\n-0.203854 0.362675 9.284194\nLi Mn Si O\n8 4 8 24\ndirect\n0.057434 0.411040 0.896630 Li\n0.557434 0.911039 0.896629 Li\n0.557451 0.088958 0.396622 Li\n0.057451 0.588957 0.396622 Li\n0.941028 0.326170 0.632105 Li\n0.441027 0.826171 0.632106 Li\n0.441050 0.173832 0.132094 Li\n0.941051 0.673832 0.132093 Li\n0.487513 0.753972 0.255626 Mn\n0.487481 0.246019 0.755614 Mn\n0.987516 0.253960 0.255623 Mn\n0.987483 0.746031 0.755612 Mn\n0.340424 0.470584 0.134123 Si\n0.840425 0.970583 0.134123 Si\n0.840416 0.029419 0.634124 Si\n0.340416 0.529419 0.634124 Si\n0.665788 0.469344 0.366124 Si\n0.165786 0.969344 0.366124 Si\n0.165777 0.030663 0.866117 Si\n0.665778 0.530663 0.866117 Si\n0.240934 0.397441 0.718288 O\n0.740940 0.897438 0.718287 O\n0.740947 0.102555 0.218294 O\n0.240942 0.602550 0.218294 O\n0.150198 0.359349 0.091810 O\n0.650205 0.859351 0.091805 O\n0.650185 0.140631 0.591809 O\n0.150178 0.640633 0.591814 O\n0.889572 0.386690 0.419327 O\n0.389569 0.886692 0.419330 O\n0.389574 0.113310 0.919326 O\n0.889577 0.613311 0.919322 O\n0.746137 0.381514 0.810702 O\n0.246131 0.881511 0.810700 O\n0.246156 0.118495 0.310701 O\n0.746163 0.618491 0.310702 O\n0.538192 0.388239 0.230093 O\n0.038190 0.888243 0.230092 O\n0.038179 0.111763 0.730098 O\n0.538181 0.611766 0.730098 O\n0.468706 0.475061 0.489342 O\n0.968707 0.975062 0.489343 O\n0.968701 0.024960 0.989342 O\n0.468698 0.524960 0.989341 O\n",
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"formula_full": "Li8 Mn4 Si8 O24",
"formula_reduced": "Li2Mn(SiO3)2",
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