HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12132",
"results": [
{
"id": "mp-684798",
"created_at": "2022-09-04T14:39:24.011270Z",
"structure_string": "Ag8 Te4\n1.0\n9.631441 0.000000 0.000000\n0.000000 4.782292 0.000000\n0.000000 4.726770 6.845136\nAg Te\n8 4\ndirect\n0.375292 0.331821 0.332792 Ag\n0.624708 0.331821 0.832792 Ag\n0.373056 0.752880 0.755970 Ag\n0.875287 0.252641 0.250661 Ag\n0.626944 0.752880 0.255970 Ag\n0.124713 0.252641 0.750661 Ag\n0.876413 0.753444 0.750013 Ag\n0.123587 0.753444 0.250013 Ag\n0.369936 0.001379 0.994087 Te\n0.630064 0.001379 0.494087 Te\n0.879631 0.991134 0.999777 Te\n0.120369 0.991134 0.499777 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"Te"
],
"chemical_system": "Ag-Te",
"density": 7.233017204853318,
"density_atomic": 0.03806026486750128,
"volume": 315.2894506061754,
"volume_molar": 15.822645430778797,
"formula_full": "Ag8 Te4",
"formula_reduced": "Ag2Te",
"formula_anonymous": "AB2",
"energy": -37.23115609,
"energy_per_atom": -3.1025963408333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.54315609,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.095000Z",
"spacegroup": 7
},
{
"id": "mp-776121",
"created_at": "2022-09-04T14:39:24.062817Z",
"structure_string": "Li4 V3 Fe3 Sn2 O16\n1.0\n5.959663 0.023917 0.022434\n-2.959033 5.106793 0.008807\n0.036494 0.037984 9.862942\nLi V Fe Sn O\n4 3 3 2 16\ndirect\n0.341227 0.670812 0.894851 Li\n0.996280 0.997886 0.993254 Li\n0.996431 0.997683 0.493290 Li\n0.675646 0.337735 0.390966 Li\n0.825423 0.647486 0.714607 V\n0.653235 0.826546 0.219311 V\n0.825111 0.178137 0.714741 V\n0.167723 0.826682 0.212735 Fe\n0.167280 0.340561 0.212646 Fe\n0.331564 0.165744 0.714942 Fe\n0.332720 0.666446 0.490633 Sn\n0.662313 0.331434 0.995084 Sn\n0.151966 0.829911 0.603580 O\n0.040975 0.520335 0.342991 O\n0.366540 0.683036 0.103902 O\n0.976184 0.988439 0.305910 O\n0.973597 0.986320 0.804377 O\n0.151142 0.321713 0.603653 O\n0.496854 0.968333 0.340900 O\n0.496940 0.528650 0.340496 O\n0.316634 0.158419 0.095843 O\n0.675670 0.838403 0.606802 O\n0.532414 0.490793 0.834429 O\n0.532903 0.041949 0.834761 O\n0.684297 0.342671 0.600960 O\n0.829874 0.674998 0.101369 O\n0.969397 0.484382 0.839471 O\n0.829660 0.154797 0.101334 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn-V",
"density": 4.644597757770703,
"density_atomic": 0.09306479530475992,
"volume": 300.8656485871828,
"volume_molar": 6.470911734431107,
"formula_full": "Li4 V3 Fe3 Sn2 O16",
"formula_reduced": "Li4V3Fe3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -208.16752387,
"energy_per_atom": -7.434554423928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.30752387,
"band_gap": 0.3037999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.175000Z",
"spacegroup": 8
},
{
"id": "mp-26846",
"created_at": "2022-09-04T14:39:24.035131Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n4.214982 7.292847 0.000000\n-4.214982 7.292847 0.000000\n0.000000 9.705269 6.871078\nLi Mn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.280588 0.280779 0.080614 Mn\n0.719221 0.719412 0.419386 Mn\n0.280779 0.280588 0.580614 Mn\n0.719412 0.719221 0.919386 Mn\n0.213311 0.502749 0.747840 P\n0.787142 0.212858 0.750000 P\n0.497251 0.786689 0.752160 P\n0.502749 0.213311 0.247840 P\n0.786689 0.497251 0.252160 P\n0.212858 0.787142 0.250000 P\n0.429637 0.806227 0.062884 O\n0.803077 0.626258 0.068289 O\n0.568875 0.362607 0.443048 O\n0.026586 0.682683 0.737889 O\n0.570363 0.193773 0.937116 O\n0.196923 0.373742 0.931711 O\n0.431125 0.637393 0.556952 O\n0.973414 0.317317 0.262111 O\n0.024638 0.812745 0.242047 O\n0.682683 0.026586 0.237889 O\n0.319052 0.183400 0.263086 O\n0.193773 0.570363 0.437116 O\n0.812745 0.024638 0.742047 O\n0.183400 0.319052 0.763086 O\n0.626258 0.803077 0.568289 O\n0.362607 0.568875 0.943048 O\n0.637393 0.431125 0.056952 O\n0.373742 0.196923 0.431711 O\n0.816600 0.680948 0.236914 O\n0.187255 0.975362 0.257953 O\n0.806227 0.429637 0.562884 O\n0.680948 0.816600 0.736914 O\n0.317317 0.973414 0.762111 O\n0.975362 0.187255 0.757953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1583985251361026,
"density_atomic": 0.08522260393854583,
"volume": 422.42314053158555,
"volume_molar": 7.066365590451304,
"formula_full": "Li2 Mn4 P6 O24",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -277.05519804,
"energy_per_atom": -7.695977723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.89519804,
"band_gap": 0.2496,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.427000Z",
"spacegroup": 15
},
{
"id": "mp-1208348",
"created_at": "2022-09-04T14:39:24.092480Z",
"structure_string": "Ta10 Ga6 B2\n1.0\n3.892887 -6.742678 0.000000\n3.892887 6.742678 0.000000\n0.000000 0.000000 5.352123\nTa Ga B\n10 6 2\ndirect\n0.243016 0.000000 0.250000 Ta\n0.756984 0.000000 0.750000 Ta\n0.000000 0.243016 0.250000 Ta\n0.000000 0.756984 0.750000 Ta\n0.756984 0.756984 0.250000 Ta\n0.243016 0.243016 0.750000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.599086 0.000000 0.250000 Ga\n0.400914 0.000000 0.750000 Ga\n0.000000 0.599086 0.250000 Ga\n0.000000 0.400914 0.750000 Ga\n0.400914 0.400914 0.250000 Ga\n0.599086 0.599086 0.750000 Ga\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"B"
],
"chemical_system": "B-Ga-Ta",
"density": 13.29422364010674,
"density_atomic": 0.06406372778399516,
"volume": 280.97022484690444,
"volume_molar": 9.400234685538377,
"formula_full": "Ta10 Ga6 B2",
"formula_reduced": "Ta5Ga3B",
"formula_anonymous": "AB3C5",
"energy": -157.68799677,
"energy_per_atom": -8.760444265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.68799677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 193
},
{
"id": "mp-1224129",
"created_at": "2022-09-04T14:39:24.174725Z",
"structure_string": "In1 Cu1 Sn1 Se4\n1.0\n-2.950122 2.950122 5.740880\n2.950122 -2.950122 5.740880\n2.950122 2.950122 -5.740880\nIn Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.621329 0.652786 0.520931 Se\n0.131855 0.100398 0.479069 Se\n0.899602 0.378671 0.031457 Se\n0.347214 0.868145 0.968543 Se\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-In-Se-Sn",
"density": 5.0924904833619005,
"density_atomic": 0.03502511961589184,
"volume": 199.856562283485,
"volume_molar": 17.193776426869338,
"formula_full": "In1 Cu1 Sn1 Se4",
"formula_reduced": "InCuSnSe4",
"formula_anonymous": "ABCD4",
"energy": -29.44368911,
"energy_per_atom": -4.206241301428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.55568911,
"band_gap": 0.3575999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.783000Z",
"spacegroup": 82
},
{
"id": "mp-644594",
"created_at": "2022-09-04T14:39:24.178776Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n5.542942 0.000000 0.000000\n-2.758418 7.395428 0.000000\n-0.080602 -2.565061 7.855257\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.612820 0.213644 0.748427 K\n0.387180 0.786356 0.251573 K\n0.000000 0.000000 0.000000 Mg\n0.540994 0.339420 0.254856 Mo\n0.459006 0.660580 0.745144 Mo\n0.979964 0.505465 0.688090 H\n0.020036 0.494535 0.311910 H\n0.655011 0.093860 0.029281 H\n0.344989 0.906140 0.970719 H\n0.488322 0.166846 0.360094 O\n0.511678 0.833154 0.639906 O\n0.880293 0.543528 0.303849 O\n0.119707 0.456472 0.696151 O\n0.829288 0.184491 0.077829 O\n0.170712 0.815509 0.922171 O\n0.365102 0.214841 0.040846 O\n0.634898 0.785159 0.959154 O\n0.354145 0.476691 0.338265 O\n0.645855 0.523309 0.661735 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"K",
"Mg",
"Mo",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mo-O",
"density": 2.363941001888866,
"density_atomic": 0.05900510058694667,
"volume": 322.00606067949406,
"volume_molar": 10.206135910447447,
"formula_full": "K2 Mg1 Mo2 H4 O10",
"formula_reduced": "K2MgMo2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -122.87812407,
"energy_per_atom": -6.467269687894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.60412407,
"band_gap": 3.5278,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.804000Z",
"spacegroup": 2
},
{
"id": "mp-1200545",
"created_at": "2022-09-04T14:39:24.012950Z",
"structure_string": "Li12 Be6 H24\n1.0\n-5.043047 0.955182 -0.264414\n-0.478815 -0.245915 -6.610126\n2.225406 -11.967215 -0.422643\nLi Be H\n12 6 24\ndirect\n0.904213 0.717872 0.780848 Li\n0.916475 0.289806 0.845819 Li\n0.269331 0.272776 0.154325 Li\n0.271664 0.828200 0.141620 Li\n0.697803 0.432569 0.606348 Li\n0.888658 0.059646 0.577241 Li\n0.313842 0.015795 0.824951 Li\n0.435788 0.576399 0.819365 Li\n0.146840 0.234615 0.393528 Li\n0.057323 0.756477 0.414235 Li\n0.820949 0.007850 0.193341 Li\n0.708596 0.573945 0.252708 Li\n0.917652 0.943662 0.953783 Be\n0.080357 0.561256 0.986785 Be\n0.607330 0.308508 0.392675 Be\n0.561434 0.711550 0.435850 Be\n0.539135 0.983861 0.327877 Be\n0.245891 0.551675 0.287980 Be\n0.014998 0.196651 0.716625 H\n0.181714 0.811180 0.740254 H\n0.253177 0.910214 0.598760 H\n0.124768 0.557956 0.650757 H\n0.504734 0.200489 0.064294 H\n0.530796 0.669480 0.079942 H\n0.188165 0.973199 0.951800 H\n0.200654 0.518071 0.898393 H\n0.900992 0.293641 0.465717 H\n0.825248 0.776272 0.498058 H\n0.953379 0.387692 0.004609 H\n0.932494 0.988601 0.067604 H\n0.447827 0.655745 0.521476 H\n0.517745 0.247716 0.492577 H\n0.526094 0.314322 0.076874 H\n0.637032 0.752489 0.096736 H\n0.065587 0.496002 0.347244 H\n0.365993 0.909734 0.390203 H\n0.243970 0.991106 0.550065 H\n0.137002 0.441478 0.667595 H\n0.839533 0.729398 0.930507 H\n0.692014 0.064669 0.858085 H\n0.061238 0.735375 0.224503 H\n0.681566 0.512059 0.748040 H\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7013562125619677,
"density_atomic": 0.10980362675837975,
"volume": 382.5010269689907,
"volume_molar": 5.484464345837662,
"formula_full": "Li12 Be6 H24",
"formula_reduced": "Li2BeH4",
"formula_anonymous": "AB2C4",
"energy": -132.6004883,
"energy_per_atom": -3.157154483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.3044883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.379000Z",
"spacegroup": 1
},
{
"id": "mp-1214369",
"created_at": "2022-09-04T14:39:24.017323Z",
"structure_string": "C32 N8 Cl16\n1.0\n19.545045 0.000000 0.000000\n0.000000 6.991406 0.000000\n0.000000 0.656520 9.299307\nC N Cl\n32 8 16\ndirect\n0.678394 0.114490 0.226480 C\n0.321606 0.885510 0.773520 C\n0.178394 0.885510 0.273520 C\n0.821606 0.114490 0.726480 C\n0.123497 0.163392 0.149131 C\n0.876503 0.836608 0.850869 C\n0.623497 0.836608 0.350869 C\n0.376503 0.163392 0.649131 C\n0.059275 0.092613 0.196168 C\n0.940725 0.907387 0.803832 C\n0.559275 0.907387 0.303832 C\n0.440725 0.092613 0.696168 C\n0.554134 0.081747 0.219258 C\n0.445866 0.918253 0.780742 C\n0.054134 0.918253 0.280742 C\n0.945866 0.081747 0.719258 C\n0.613957 0.183512 0.178192 C\n0.386043 0.816488 0.821808 C\n0.113957 0.816488 0.321808 C\n0.886043 0.183512 0.678192 C\n0.128014 0.339348 0.063027 C\n0.871986 0.660652 0.936973 C\n0.628014 0.660652 0.436973 C\n0.371986 0.339348 0.563027 C\n0.183758 0.058736 0.187732 C\n0.816242 0.941264 0.812268 C\n0.683758 0.941264 0.312268 C\n0.316242 0.058736 0.687732 C\n0.248994 0.130727 0.141024 C\n0.751006 0.869273 0.858976 C\n0.748994 0.869273 0.358976 C\n0.251006 0.130727 0.641024 C\n0.367411 0.484002 0.492568 N\n0.632589 0.515998 0.507432 N\n0.867411 0.515998 0.007432 N\n0.132589 0.484002 0.992568 N\n0.301676 0.193439 0.101635 N\n0.698324 0.806561 0.898365 N\n0.801675 0.806561 0.398365 N\n0.198324 0.193439 0.601635 N\n0.750659 0.240204 0.180319 Cl\n0.249341 0.759796 0.819681 Cl\n0.250659 0.759796 0.319681 Cl\n0.749341 0.240204 0.680319 Cl\n0.512591 0.221199 0.650566 Cl\n0.487409 0.778801 0.349434 Cl\n0.012591 0.778801 0.849434 Cl\n0.987409 0.221199 0.150566 Cl\n0.608633 0.388759 0.069328 Cl\n0.391367 0.611241 0.930672 Cl\n0.108633 0.611241 0.430672 Cl\n0.891367 0.388759 0.569328 Cl\n0.475645 0.168241 0.168677 Cl\n0.524355 0.831759 0.831323 Cl\n0.975645 0.831759 0.331323 Cl\n0.024355 0.168241 0.668677 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.3899321772830402,
"density_atomic": 0.04406930931733591,
"volume": 1270.7256108044066,
"volume_molar": 13.66515802785913,
"formula_full": "C32 N8 Cl16",
"formula_reduced": "C4NCl2",
"formula_anonymous": "AB2C4",
"energy": -394.28864587,
"energy_per_atom": -7.04086867625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.57664587,
"band_gap": 2.9168000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.604000Z",
"spacegroup": 14
},
{
"id": "mp-1218241",
"created_at": "2022-09-04T14:39:24.019908Z",
"structure_string": "Sr1 La3 Mg1 Al1 O8\n1.0\n2.731341 -6.317148 0.000000\n2.731341 6.317148 0.000000\n0.000000 0.000000 5.437346\nSr La Mg Al O\n1 3 1 1 8\ndirect\n0.142351 0.857649 0.500000 Sr\n0.638019 0.361981 0.000000 La\n0.359408 0.640592 0.000000 La\n0.861688 0.138312 0.500000 La\n0.003957 0.996043 0.000000 Mg\n0.497344 0.502656 0.500000 Al\n0.823829 0.176171 0.000000 O\n0.337768 0.662232 0.500000 O\n0.670335 0.329665 0.500000 O\n0.175023 0.824977 0.000000 O\n0.736753 0.741615 0.743619 O\n0.258385 0.263247 0.256381 O\n0.258385 0.263247 0.743619 O\n0.736753 0.741615 0.256381 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-La-Mg-O-Sr",
"density": 6.049907577133729,
"density_atomic": 0.07461292995566425,
"volume": 187.6350387033312,
"volume_molar": 8.07117581842506,
"formula_full": "Sr1 La3 Mg1 Al1 O8",
"formula_reduced": "SrLa3MgAlO8",
"formula_anonymous": "ABCD3E8",
"energy": -111.41336701,
"energy_per_atom": -7.958097643571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.91736701,
"band_gap": 2.8049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 38
},
{
"id": "mp-1037723",
"created_at": "2022-09-04T14:39:24.027071Z",
"structure_string": "Y1 Mg30 Sn1 O32\n1.0\n8.680852 0.000000 0.000000\n0.000000 8.680852 0.000000\n0.000000 0.000000 8.744091\nY Mg Sn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.260881 0.252712 Mg\n0.000000 0.260881 0.747288 Mg\n0.000000 0.739119 0.252712 Mg\n0.000000 0.739119 0.747288 Mg\n0.500000 0.251483 0.250678 Mg\n0.500000 0.251483 0.749322 Mg\n0.500000 0.748517 0.250678 Mg\n0.500000 0.748517 0.749322 Mg\n0.260881 0.000000 0.252712 Mg\n0.260881 0.000000 0.747288 Mg\n0.251483 0.500000 0.250678 Mg\n0.251483 0.500000 0.749322 Mg\n0.739119 0.000000 0.252712 Mg\n0.739119 0.000000 0.747288 Mg\n0.748517 0.500000 0.250678 Mg\n0.748517 0.500000 0.749322 Mg\n0.256745 0.256745 0.000000 Mg\n0.255139 0.255139 0.500000 Mg\n0.256745 0.743255 0.000000 Mg\n0.255139 0.744861 0.500000 Mg\n0.743255 0.256745 0.000000 Mg\n0.744861 0.255139 0.500000 Mg\n0.743255 0.743255 0.000000 Mg\n0.744861 0.744861 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n0.259982 0.000000 0.000000 O\n0.272113 0.000000 0.500000 O\n0.251574 0.500000 0.000000 O\n0.253317 0.500000 0.500000 O\n0.740018 0.000000 0.000000 O\n0.727887 0.000000 0.500000 O\n0.748426 0.500000 0.000000 O\n0.746683 0.500000 0.500000 O\n0.248675 0.248675 0.250202 O\n0.248675 0.248675 0.749798 O\n0.248675 0.751325 0.250202 O\n0.248675 0.751325 0.749798 O\n0.751325 0.248675 0.250202 O\n0.751325 0.248675 0.749798 O\n0.751325 0.751325 0.250202 O\n0.751325 0.751325 0.749798 O\n0.000000 0.000000 0.242722 O\n0.000000 0.000000 0.757278 O\n0.000000 0.500000 0.247498 O\n0.000000 0.500000 0.752502 O\n0.500000 0.000000 0.247498 O\n0.500000 0.000000 0.752502 O\n0.500000 0.500000 0.249237 O\n0.500000 0.500000 0.750763 O\n0.000000 0.259982 0.000000 O\n0.000000 0.272113 0.500000 O\n0.000000 0.740018 0.000000 O\n0.000000 0.727887 0.500000 O\n0.500000 0.251574 0.000000 O\n0.500000 0.253317 0.500000 O\n0.500000 0.748426 0.000000 O\n0.500000 0.746683 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Y",
"density": 3.6509187631473305,
"density_atomic": 0.09712714013634927,
"volume": 658.930139507406,
"volume_molar": 6.200265704875057,
"formula_full": "Y1 Mg30 Sn1 O32",
"formula_reduced": "YMg30SnO32",
"formula_anonymous": "ABC30D32",
"energy": -403.78376624,
"energy_per_atom": -6.3091213475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.79976624,
"band_gap": 0.2057999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0169386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.723000Z",
"spacegroup": 123
},
{
"id": "mp-764909",
"created_at": "2022-09-04T14:39:24.079657Z",
"structure_string": "Li5 Mn3 Cr1 P4 O16\n1.0\n4.881272 0.000000 0.000000\n-0.033765 6.389765 0.000000\n-0.297555 -0.415355 10.576994\nLi Mn Cr P O\n5 3 1 4 16\ndirect\n0.996645 0.010070 0.000856 Li\n0.001814 0.494638 0.003638 Li\n0.625319 0.453284 0.360291 Li\n0.466322 0.026318 0.505040 Li\n0.384985 0.525963 0.621093 Li\n0.937750 0.769040 0.719342 Mn\n0.529572 0.774773 0.210692 Mn\n0.458667 0.231436 0.796836 Mn\n0.099459 0.232067 0.284408 Cr\n0.884557 0.254662 0.598826 P\n0.585965 0.255076 0.090303 P\n0.402035 0.747328 0.902336 P\n0.108611 0.741155 0.406030 P\n0.777079 0.239041 0.461201 O\n0.794045 0.736445 0.387657 O\n0.751825 0.064122 0.667551 O\n0.763992 0.455919 0.666989 O\n0.709728 0.055952 0.151329 O\n0.693572 0.453432 0.168710 O\n0.717477 0.760541 0.901195 O\n0.722402 0.263963 0.956955 O\n0.283315 0.737187 0.036467 O\n0.272202 0.247045 0.073155 O\n0.285947 0.554805 0.819763 O\n0.263344 0.941075 0.838643 O\n0.247696 0.548547 0.342622 O\n0.247385 0.932064 0.345418 O\n0.201505 0.250962 0.613274 O\n0.192374 0.756994 0.551230 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.1781470815114274,
"density_atomic": 0.08790586365842029,
"volume": 329.8983570957972,
"volume_molar": 6.8506701480125365,
"formula_full": "Li5 Mn3 Cr1 P4 O16",
"formula_reduced": "Li5Mn3Cr(PO4)4",
"formula_anonymous": "AB3C4D5E16",
"energy": -220.37270532,
"energy_per_atom": -7.599058804137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.37770532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.115000Z",
"spacegroup": 1
},
{
"id": "mp-1444809",
"created_at": "2022-09-04T14:39:24.080780Z",
"structure_string": "Mn2 Al2 O6\n1.0\n1.615365 -2.797895 0.000000\n1.615365 2.797895 0.000000\n0.000000 0.000000 11.463825\nMn Al O\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.250000 Mn\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.424241 O\n0.666667 0.333333 0.924241 O\n0.666667 0.333333 0.575759 O\n0.333333 0.666667 0.075759 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.163763670796908,
"density_atomic": 0.09650245805755335,
"volume": 103.62430347666455,
"volume_molar": 6.240401416934314,
"formula_full": "Mn2 Al2 O6",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -79.99472666,
"energy_per_atom": -7.999472666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.53672666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0042043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.511000Z",
"spacegroup": 194
}
]
}