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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12167",
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"results": [
{
"id": "mp-1041642",
"created_at": "2022-09-04T14:39:18.129750Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.705039 0.000000 0.000000\n-3.129662 6.011207 0.000000\n-3.256349 -2.096136 5.790903\nMg Sb O\n2 4 8\ndirect\n0.243038 0.117888 0.868579 Mg\n0.761729 0.885068 0.127232 Mg\n0.085742 0.592851 0.013784 Sb\n0.576041 0.990604 0.556755 Sb\n0.449220 0.450974 0.542096 Sb\n0.897536 0.471745 0.396077 Sb\n0.017066 0.259346 0.308038 O\n0.947646 0.697110 0.199988 O\n0.511053 0.802585 0.245397 O\n0.513244 0.251495 0.200576 O\n0.458667 0.255821 0.735448 O\n0.963059 0.188585 0.729179 O\n0.542180 0.756390 0.758182 O\n0.033775 0.779533 0.818665 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.721454110026763,
"density_atomic": 0.05998169768002946,
"volume": 233.40453074006965,
"volume_molar": 10.039963843846047,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -85.80094609999999,
"energy_per_atom": -6.128639007142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -80.3049461,
"band_gap": 1.8192000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.222000Z",
"spacegroup": 1
},
{
"id": "mp-1384538",
"created_at": "2022-09-04T14:39:18.147858Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n-4.927384 0.000000 0.000000\n2.316799 4.737765 0.000000\n-0.078709 -2.660213 -4.675826\nLi Mn O F\n1 3 4 2\ndirect\n0.062329 0.843803 0.377729 Li\n0.852807 0.151814 0.555096 Mn\n0.681766 0.353686 0.964032 Mn\n0.347796 0.669648 0.035270 Mn\n0.617296 0.066559 0.810192 O\n0.704390 0.510878 0.241448 O\n0.051700 0.272215 0.239873 O\n0.976685 0.779664 0.752618 O\n0.279432 0.434282 0.748359 F\n0.425799 0.917450 0.275381 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.164417204271802,
"density_atomic": 0.09161186706615294,
"volume": 109.15616415479228,
"volume_molar": 6.573537853618256,
"formula_full": "Li1 Mn3 O4 F2",
"formula_reduced": "LiMn3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -29.14170541,
"energy_per_atom": -2.914170541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.465705410000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9141733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.384000Z",
"spacegroup": 1
},
{
"id": "mp-1235031",
"created_at": "2022-09-04T14:39:18.297001Z",
"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n7.054477 -0.027283 0.232601\n2.398161 8.467618 1.264861\n-0.473604 -0.167865 9.509549\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.145318 0.473457 0.595332 Li\n0.526057 0.638796 0.635583 Nb\n0.499311 0.352856 0.364103 Nb\n0.183866 0.902689 0.173160 Te\n0.070065 0.179238 0.994572 Te\n0.915260 0.791312 0.033769 Te\n0.798832 0.068203 0.856250 Te\n0.445642 0.179716 0.197103 Cl\n0.380947 0.478274 0.802414 Cl\n0.807212 0.185786 0.437642 Cl\n0.153620 0.526035 0.309629 Cl\n0.608039 0.508098 0.186386 Cl\n0.336699 0.216476 0.541570 Cl\n0.857851 0.460220 0.728914 Cl\n0.689790 0.780252 0.483139 Cl\n0.207498 0.797370 0.562575 Cl\n0.544009 0.801741 0.823996 Cl\n0.515170 0.495194 0.502434 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nb-O-Te",
"density": 3.1222685643398727,
"density_atomic": 0.03152227275750155,
"volume": 571.0248159602143,
"volume_molar": 19.104398995363916,
"formula_full": "Li1 Nb2 Te4 Cl10 O1",
"formula_reduced": "LiNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -84.27808087,
"energy_per_atom": -4.682115603888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.45108087,
"band_gap": 0.0104999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9860423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.948000Z",
"spacegroup": 1
},
{
"id": "mp-1234559",
"created_at": "2022-09-04T14:39:18.305744Z",
"structure_string": "Sm4 Mg1 Ti2 Mn2 O12\n1.0\n5.544821 -0.138829 -0.108205\n-0.146425 6.096760 0.113967\n-0.126107 0.151507 8.062223\nSm Mg Ti Mn O\n4 1 2 2 12\ndirect\n0.063167 0.875642 0.700534 Sm\n0.436073 0.419625 0.744965 Sm\n0.979090 0.095512 0.270475 Sm\n0.513072 0.572261 0.268344 Sm\n0.869574 0.225652 0.868234 Mg\n0.513681 0.003569 0.493281 Ti\n0.971326 0.594400 0.024870 Ti\n0.994936 0.493318 0.486929 Mn\n0.467151 0.977857 0.008031 Mn\n0.868268 0.527191 0.772080 O\n0.646289 0.049410 0.735236 O\n0.123947 0.469299 0.236602 O\n0.373004 0.953567 0.266320 O\n0.811266 0.816902 0.451724 O\n0.721042 0.329070 0.064530 O\n0.205685 0.188249 0.539751 O\n0.296106 0.670243 0.931766 O\n0.194248 0.154365 0.900126 O\n0.330795 0.682038 0.549643 O\n0.795055 0.823847 0.089053 O\n0.688721 0.296733 0.430835 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Sm-Ti",
"density": 6.242672724477058,
"density_atomic": 0.0771467200119513,
"volume": 272.20859158687176,
"volume_molar": 7.806087879130922,
"formula_full": "Sm4 Mg1 Ti2 Mn2 O12",
"formula_reduced": "Sm4MgTi2Mn2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -179.76460449,
"energy_per_atom": -8.560219261428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.18460449,
"band_gap": 0.3407999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9861034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.256000Z",
"spacegroup": 1
},
{
"id": "mp-1222539",
"created_at": "2022-09-04T14:39:18.332187Z",
"structure_string": "Li4 Sc3 In1 Si8 O24\n1.0\n5.424222 0.000000 0.000000\n-1.738925 -6.512362 0.000000\n-1.945485 0.315483 -13.021523\nLi Sc In Si O\n4 3 1 8 24\ndirect\n0.123871 0.748074 0.873936 Li\n0.623675 0.747001 0.373600 Li\n0.376399 0.252869 0.626605 Li\n0.876004 0.252014 0.125860 Li\n0.303583 0.107686 0.053541 Sc\n0.696385 0.892249 0.946127 Sc\n0.195219 0.890976 0.445463 Sc\n0.802492 0.104646 0.552569 In\n0.829604 0.615134 0.607012 Si\n0.329244 0.615010 0.106182 Si\n0.085135 0.212897 0.808199 Si\n0.584320 0.213438 0.306869 Si\n0.670715 0.385302 0.894054 Si\n0.171725 0.386090 0.393450 Si\n0.415151 0.787344 0.693179 Si\n0.915562 0.787687 0.192506 Si\n0.118789 0.637649 0.673414 O\n0.618462 0.638351 0.173025 O\n0.873298 0.346209 0.819282 O\n0.373948 0.346715 0.318739 O\n0.381947 0.362883 0.827935 O\n0.881349 0.361623 0.327311 O\n0.627638 0.656470 0.681387 O\n0.126510 0.653947 0.180837 O\n0.704906 0.385053 0.561547 O\n0.215284 0.380407 0.062839 O\n0.049448 0.123290 0.692911 O\n0.537767 0.125577 0.189859 O\n0.785128 0.619873 0.937425 O\n0.284586 0.620137 0.436938 O\n0.462614 0.874402 0.810433 O\n0.962027 0.874290 0.309573 O\n0.861982 0.792529 0.517785 O\n0.361676 0.795202 0.018752 O\n0.054809 0.037784 0.898496 O\n0.551923 0.035298 0.395426 O\n0.638503 0.204878 0.981449 O\n0.146489 0.205378 0.480371 O\n0.436314 0.960824 0.602590 O\n0.945522 0.962814 0.102524 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Sc",
"In",
"Si",
"O"
],
"chemical_system": "In-Li-O-Sc-Si",
"density": 3.1989211782982387,
"density_atomic": 0.08696053833775906,
"volume": 459.97875317466423,
"volume_molar": 6.925141995567811,
"formula_full": "Li4 Sc3 In1 Si8 O24",
"formula_reduced": "Li4Sc3In(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -320.07353457,
"energy_per_atom": -8.00183836425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -303.58553457,
"band_gap": 4.5756,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.215000Z",
"spacegroup": 1
},
{
"id": "mp-850885",
"created_at": "2022-09-04T14:39:18.316781Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n-5.358284 0.000000 0.000000\n-0.058995 -9.090608 0.000000\n2.338225 4.359259 10.264369\nLi Mn B O\n4 8 8 24\ndirect\n0.287263 0.181151 0.327396 Li\n0.569821 0.409328 0.850978 Li\n0.075901 0.914796 0.836663 Li\n0.660683 0.797655 0.584278 Li\n0.084344 0.609114 0.868795 Mn\n0.647289 0.460067 0.614547 Mn\n0.397138 0.905601 0.112709 Mn\n0.167749 0.994629 0.624548 Mn\n0.823064 0.985470 0.364317 Mn\n0.599198 0.092452 0.881850 Mn\n0.342105 0.540401 0.369355 Mn\n0.910752 0.380444 0.126645 Mn\n0.605545 0.758161 0.866822 B\n0.838445 0.333581 0.363643 B\n0.102342 0.273488 0.878291 B\n0.652668 0.127881 0.629136 B\n0.365139 0.871379 0.377172 B\n0.895601 0.721731 0.118090 B\n0.153771 0.651946 0.631738 B\n0.387178 0.254472 0.129915 B\n0.364717 0.784923 0.901553 O\n0.055184 0.545156 0.677923 O\n0.953051 0.202446 0.367090 O\n0.689457 0.603583 0.831154 O\n0.611589 0.377692 0.408774 O\n0.217588 0.400584 0.870889 O\n0.271160 0.129148 0.139599 O\n0.568449 0.274705 0.662116 O\n0.191289 0.119771 0.830228 O\n0.443744 0.978383 0.326501 O\n0.881992 0.285303 0.931318 O\n0.136376 0.895980 0.418403 O\n0.839692 0.077283 0.555533 O\n0.094011 0.727960 0.053983 O\n0.561734 0.015630 0.670932 O\n0.793709 0.870880 0.176266 O\n0.034699 0.788861 0.642340 O\n0.512689 0.756698 0.394569 O\n0.750951 0.881080 0.870630 O\n0.803390 0.589627 0.122120 O\n0.369603 0.616270 0.577031 O\n0.289255 0.405945 0.165869 O\n0.951143 0.435019 0.316097 O\n0.605930 0.236487 0.079288 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.114451206421354,
"density_atomic": 0.08800386800596208,
"volume": 499.9780236593588,
"volume_molar": 6.84304098950743,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.41488387000004,
"energy_per_atom": -8.168520087954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -329.58288387,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.0006823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.106000Z",
"spacegroup": 1
},
{
"id": "mp-779746",
"created_at": "2022-09-04T14:39:18.375787Z",
"structure_string": "Li4 V3 Fe2 Sn3 O16\n1.0\n6.111044 0.000000 0.000000\n3.041167 5.327322 0.000000\n0.055975 0.039564 9.704773\nLi V Fe Sn O\n4 3 2 3 16\ndirect\n0.671105 0.653863 0.109864 Li\n0.990604 0.019156 0.008213 Li\n0.995476 0.012768 0.500126 Li\n0.332790 0.332672 0.604626 Li\n0.830718 0.338684 0.786931 V\n0.660953 0.170436 0.289302 V\n0.181428 0.162347 0.284179 V\n0.675494 0.655779 0.506238 Fe\n0.333912 0.329735 0.010246 Fe\n0.338841 0.830320 0.785068 Sn\n0.830747 0.830666 0.785384 Sn\n0.168901 0.660643 0.285672 Sn\n0.329136 0.843848 0.400513 O\n0.519134 0.964416 0.653915 O\n0.664959 0.667941 0.903427 O\n0.000141 0.001602 0.683942 O\n0.006031 0.006886 0.191383 O\n0.829055 0.843514 0.400501 O\n0.525111 0.513826 0.658053 O\n0.961707 0.514869 0.658726 O\n0.160697 0.676807 0.908244 O\n0.847650 0.324872 0.392436 O\n0.041829 0.468528 0.158976 O\n0.487179 0.467449 0.158163 O\n0.321913 0.330101 0.399259 O\n0.158459 0.170178 0.899734 O\n0.464337 0.039419 0.167795 O\n0.671392 0.168674 0.901242 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn-V",
"density": 4.753345507245323,
"density_atomic": 0.08862337632124967,
"volume": 315.9437290958447,
"volume_molar": 6.795205745908872,
"formula_full": "Li4 V3 Fe2 Sn3 O16",
"formula_reduced": "Li4V3Fe2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -204.19004611000005,
"energy_per_atom": -7.292501646785716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -183.58604611,
"band_gap": 1.4530000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.754000Z",
"spacegroup": 1
},
{
"id": "mp-779105",
"created_at": "2022-09-04T14:39:18.426254Z",
"structure_string": "Cu6 O1 F11\n1.0\n-3.275942 0.021247 0.029156\n-0.629301 9.228276 -4.744912\n-0.544356 -4.510098 -4.551000\nCu O F\n6 1 11\ndirect\n0.501259 0.666704 0.834104 Cu\n0.478862 0.000212 0.470950 Cu\n0.499334 0.333179 0.166322 Cu\n0.999688 0.667325 0.333681 Cu\n0.000022 0.333010 0.666389 Cu\n0.002151 0.000224 0.013698 Cu\n0.974022 0.999040 0.299934 O\n0.972898 0.666582 0.632384 F\n0.975735 0.333302 0.965717 F\n0.447168 0.862956 0.934788 F\n0.531003 0.469406 0.734934 F\n0.535164 0.803014 0.400498 F\n0.462516 0.196767 0.595576 F\n0.468747 0.530713 0.264944 F\n0.556180 0.136112 0.072299 F\n0.025314 0.666289 0.033950 F\n0.044892 0.000895 0.712240 F\n0.025044 0.334272 0.367589 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 4.842044730029237,
"density_atomic": 0.08657546648553809,
"volume": 207.91109457096363,
"volume_molar": 6.955943761511194,
"formula_full": "Cu6 O1 F11",
"formula_reduced": "Cu6OF11",
"formula_anonymous": "AB6C11",
"energy": -81.165011,
"energy_per_atom": -4.509167277777778,
"energy_above_hull": null,
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"energy_uncorrected": -75.39601100000002,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.452000Z",
"spacegroup": 1
},
{
"id": "mp-531041",
"created_at": "2022-09-04T14:39:18.519392Z",
"structure_string": "Mg10 Fe20 O40\n1.0\n5.135927 0.000022 2.909811\n1.709112 4.829460 2.914805\n0.006017 0.034365 29.090380\nMg Fe O\n10 20 40\ndirect\n0.978767 0.008405 0.003234 Mg\n0.122375 0.627993 0.125434 Mg\n0.624571 0.128366 0.124907 Mg\n0.124379 0.624425 0.325375 Mg\n0.624399 0.124636 0.325342 Mg\n0.125492 0.625276 0.524722 Mg\n0.625343 0.125212 0.524755 Mg\n0.127690 0.621976 0.723765 Mg\n0.624716 0.123215 0.724146 Mg\n0.127779 0.621120 0.925320 Mg\n0.256417 0.259212 0.049079 Fe\n0.990177 0.990557 0.202605 Fe\n0.258900 0.260199 0.248409 Fe\n0.991136 0.990227 0.401787 Fe\n0.622952 0.641683 0.024469 Fe\n0.624373 0.627356 0.126396 Fe\n0.258797 0.259753 0.448298 Fe\n0.991902 0.990476 0.601151 Fe\n0.624207 0.625673 0.225908 Fe\n0.624336 0.624534 0.325342 Fe\n0.624854 0.624884 0.425114 Fe\n0.259371 0.259002 0.647700 Fe\n0.997601 0.999469 0.797468 Fe\n0.625468 0.625238 0.524617 Fe\n0.626104 0.624605 0.624067 Fe\n0.258770 0.241060 0.849492 Fe\n0.624301 0.622951 0.722672 Fe\n0.629536 0.112755 0.925739 Fe\n0.626854 0.619617 0.824668 Fe\n0.622424 0.635435 0.928494 Fe\n0.394205 0.404633 0.071511 O\n0.394193 0.395913 0.169405 O\n0.399416 0.853515 0.076753 O\n0.847229 0.410101 0.074990 O\n0.393383 0.394285 0.273460 O\n0.398920 0.850693 0.176302 O\n0.848932 0.400098 0.176327 O\n0.393959 0.393663 0.369557 O\n0.398723 0.849519 0.275690 O\n0.848249 0.853437 0.084011 O\n0.848894 0.399280 0.275731 O\n0.854086 0.857402 0.178149 O\n0.393983 0.394466 0.472986 O\n0.400972 0.849296 0.375082 O\n0.848910 0.400888 0.375223 O\n0.400390 0.849148 0.474918 O\n0.854535 0.855123 0.281308 O\n0.395008 0.394385 0.568936 O\n0.849028 0.400041 0.475055 O\n0.855711 0.855231 0.377203 O\n0.396308 0.393635 0.671974 O\n0.401667 0.850335 0.574251 O\n0.394082 0.389657 0.769229 O\n0.850916 0.400964 0.574297 O\n0.399481 0.848311 0.673663 O\n0.855776 0.856066 0.480513 O\n0.849652 0.397582 0.673789 O\n0.856753 0.855754 0.576506 O\n0.397826 0.361414 0.877284 O\n0.395904 0.849616 0.772243 O\n0.403814 0.366893 0.968951 O\n0.856200 0.394922 0.771026 O\n0.854954 0.854247 0.680018 O\n0.395880 0.845203 0.874045 O\n0.859349 0.354184 0.877005 O\n0.862513 0.852417 0.776378 O\n0.393539 0.885190 0.976252 O\n0.853368 0.414638 0.977028 O\n0.861496 0.879214 0.878772 O\n0.847804 0.873331 0.973703 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.6052649450080585,
"density_atomic": 0.09707102973740739,
"volume": 721.121432309528,
"volume_molar": 6.203849672029699,
"formula_full": "Mg10 Fe20 O40",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -522.37886569,
"energy_per_atom": -7.462555224142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.77886569,
"band_gap": 0.1487999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0001487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.939000Z",
"spacegroup": 1
},
{
"id": "mp-778857",
"created_at": "2022-09-04T14:39:18.599611Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.318129 0.000000 0.000000\n-0.151010 -9.229851 0.000000\n2.518184 4.411392 10.224840\nLi Mn B O\n5 8 8 24\ndirect\n0.970657 0.965354 0.102082 Li\n0.723715 0.749020 0.338945 Li\n0.510386 0.482992 0.828692 Li\n0.215761 0.255111 0.339665 Li\n0.015208 0.980947 0.828841 Li\n0.987843 0.640346 0.123201 Mn\n0.751555 0.439439 0.373888 Mn\n0.720408 0.069913 0.619626 Mn\n0.476850 0.156764 0.118463 Mn\n0.531924 0.843980 0.869442 Mn\n0.242907 0.937356 0.373247 Mn\n0.226658 0.568661 0.619941 Mn\n0.026045 0.339895 0.869761 Mn\n0.961354 0.305146 0.119315 B\n0.746985 0.111308 0.370647 B\n0.751109 0.393060 0.629255 B\n0.483303 0.826723 0.131983 B\n0.518599 0.180980 0.864776 B\n0.264655 0.609638 0.378841 B\n0.242042 0.892594 0.625830 B\n0.030813 0.681419 0.872432 B\n0.993177 0.104127 0.355425 O\n0.998970 0.918997 0.642409 O\n0.746553 0.343288 0.171708 O\n0.874187 0.464672 0.568213 O\n0.896966 0.286634 0.674401 O\n0.639351 0.720246 0.156417 O\n0.563178 0.922554 0.074714 O\n0.930653 0.824585 0.891848 O\n0.923275 0.573270 0.909610 O\n0.651140 0.016980 0.426877 O\n0.574508 0.206874 0.328358 O\n0.749518 0.141076 0.818026 O\n0.515493 0.613486 0.375380 O\n0.508931 0.420764 0.644386 O\n0.241909 0.846414 0.166156 O\n0.363023 0.975354 0.571651 O\n0.385977 0.783680 0.665471 O\n0.097211 0.181152 0.129349 O\n0.034997 0.398613 0.059361 O\n0.403681 0.312292 0.864769 O\n0.421105 0.079469 0.911083 O\n0.163486 0.503258 0.423974 O\n0.091367 0.703455 0.335855 O\n0.250566 0.642264 0.818408 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1255402826253125,
"density_atomic": 0.08966076399627237,
"volume": 501.8917751121423,
"volume_molar": 6.7165842578035235,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -364.92451726,
"energy_per_atom": -8.109433716888889,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:24.809000Z",
"spacegroup": 1
},
{
"id": "mp-1080186",
"created_at": "2022-09-04T14:39:18.602194Z",
"structure_string": "Ca2 Al4 Si6 O20\n1.0\n-0.803668 -0.266540 8.014751\n5.858987 7.683297 -0.636082\n-5.921934 7.634992 1.396153\nCa Al Si O\n2 4 6 20\ndirect\n0.383469 0.278782 0.809283 Ca\n0.880400 0.181857 0.723498 Ca\n0.720873 0.739246 0.983039 Al\n0.212829 0.015479 0.258215 Al\n0.622774 0.152088 0.075860 Al\n0.129576 0.921834 0.849884 Al\n0.963511 0.010892 0.043360 Si\n0.466378 0.957038 0.986552 Si\n0.052541 0.168543 0.441579 Si\n0.557988 0.559134 0.834888 Si\n0.111472 0.940086 0.559596 Si\n0.608037 0.439838 0.064282 Si\n0.917607 0.864915 0.976856 O\n0.412518 0.024274 0.131012 O\n0.814098 0.094830 0.080852 O\n0.321990 0.918925 0.901841 O\n0.945338 0.278265 0.494935 O\n0.451891 0.509093 0.726249 O\n0.934182 0.991756 0.511705 O\n0.438268 0.501132 0.011194 O\n0.595211 0.123640 0.890905 O\n0.095282 0.106751 0.877040 O\n0.572426 0.837927 0.039946 O\n0.066951 0.956749 0.162504 O\n0.222595 0.901021 0.425264 O\n0.727634 0.570661 0.098605 O\n0.182432 0.116599 0.565363 O\n0.678328 0.425517 0.890149 O\n0.677544 0.716529 0.815555 O\n0.162510 0.183017 0.280971 O\n0.583996 0.278116 0.168575 O\n0.097150 0.836667 0.719243 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 1.5782724163610775,
"density_atomic": 0.04495330912299789,
"volume": 711.8497086041872,
"volume_molar": 13.39643482868562,
"formula_full": "Ca2 Al4 Si6 O20",
"formula_reduced": "CaAl2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -247.56453413,
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"band_gap": 3.6394,
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"updated_at": "2021-11-28T01:34:23.768000Z",
"spacegroup": 1
},
{
"id": "mp-1194176",
"created_at": "2022-09-04T14:39:18.647789Z",
"structure_string": "Al4 Si4 O18\n1.0\n5.134486 -0.001648 -1.373821\n0.004977 -0.133746 -7.909545\n-0.080094 9.079869 -0.493441\nAl Si O\n4 4 18\ndirect\n0.279479 0.587794 0.479426 Al\n0.332538 0.590861 0.835175 Al\n0.850086 0.576357 0.996208 Al\n0.875438 0.557751 0.306460 Al\n0.036217 0.942096 0.319453 Si\n0.070413 0.926059 0.653295 Si\n0.550920 0.925061 0.828373 Si\n0.555820 0.933533 0.154880 Si\n0.083342 0.727137 0.338663 O\n0.210932 0.707462 0.649947 O\n0.055574 0.007968 0.486346 O\n0.261560 0.990816 0.219772 O\n0.265842 0.005240 0.750359 O\n0.586417 0.712324 0.860097 O\n0.669567 0.718060 0.159061 O\n0.556761 0.012014 0.986012 O\n0.779673 0.961459 0.721079 O\n0.745838 0.020545 0.251872 O\n0.097134 0.699678 0.968506 O\n0.001570 0.435070 0.149270 O\n0.078062 0.442965 0.465169 O\n0.073311 0.476870 0.846161 O\n0.621777 0.632840 0.458110 O\n0.604790 0.383343 0.793261 O\n0.606248 0.402442 0.942752 O\n0.582290 0.470952 0.389292 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.286982167501047,
"density_atomic": 0.07045362723423841,
"volume": 369.0370676524197,
"volume_molar": 8.547666027155824,
"formula_full": "Al4 Si4 O18",
"formula_reduced": "Al2Si2O9",
"formula_anonymous": "A2B2C9",
"energy": -184.1087302,
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"updated_at": "2021-11-28T01:34:39.235000Z",
"spacegroup": 1
}
]
}