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=-id&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11517",
"results": [
{
"id": "mp-1041432",
"created_at": "2022-09-04T14:44:09.886648Z",
"structure_string": "Zn4 Cu8 W8 O32\n1.0\n8.809352 0.000000 0.000000\n0.000000 6.544478 0.000000\n0.000000 0.591543 12.924625\nZn Cu W O\n4 8 8 32\ndirect\n0.832005 0.395960 0.055942 Zn\n0.167995 0.604040 0.944058 Zn\n0.332005 0.604040 0.444058 Zn\n0.667995 0.395960 0.555942 Zn\n0.814873 0.730544 0.864279 Cu\n0.951336 0.125506 0.613203 Cu\n0.048664 0.874494 0.386797 Cu\n0.185127 0.269456 0.135721 Cu\n0.685127 0.730544 0.364279 Cu\n0.548664 0.125506 0.113203 Cu\n0.314873 0.269456 0.635721 Cu\n0.451336 0.874494 0.886797 Cu\n0.547998 0.405497 0.844892 W\n0.952002 0.405497 0.344892 W\n0.923149 0.888239 0.129189 W\n0.047998 0.594503 0.655108 W\n0.076851 0.111761 0.870811 W\n0.423149 0.111761 0.370811 W\n0.576851 0.888239 0.629189 W\n0.452002 0.594503 0.155108 W\n0.763830 0.455846 0.403370 O\n0.990241 0.842198 0.602274 O\n0.425218 0.323158 0.462275 O\n0.925218 0.676842 0.037725 O\n0.736170 0.455846 0.903370 O\n0.236170 0.544154 0.596630 O\n0.897118 0.416046 0.613375 O\n0.111353 0.992206 0.136393 O\n0.388647 0.992206 0.636393 O\n0.131724 0.205463 0.741476 O\n0.631724 0.794537 0.758524 O\n0.888647 0.007794 0.863607 O\n0.102882 0.583954 0.386625 O\n0.448452 0.620186 0.294640 O\n0.703845 0.094302 0.581817 O\n0.796155 0.094302 0.081817 O\n0.948452 0.379814 0.205360 O\n0.611353 0.007794 0.363607 O\n0.551548 0.379814 0.705360 O\n0.574782 0.676842 0.537725 O\n0.509759 0.842198 0.102274 O\n0.868276 0.794537 0.258524 O\n0.263830 0.544154 0.096630 O\n0.602882 0.416046 0.113375 O\n0.074782 0.323158 0.962275 O\n0.203845 0.905698 0.918183 O\n0.009759 0.157802 0.397726 O\n0.490241 0.157802 0.897726 O\n0.397118 0.583954 0.886625 O\n0.296155 0.905698 0.418183 O\n0.368276 0.205463 0.241476 O\n0.051548 0.620186 0.794640 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W-Zn",
"density": 6.134396037640522,
"density_atomic": 0.06978569639248072,
"volume": 745.1383691515745,
"volume_molar": 8.629477201360816,
"formula_full": "Zn4 Cu8 W8 O32",
"formula_reduced": "ZnCu2(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -383.68768796,
"energy_per_atom": -7.378609383846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.19968796,
"band_gap": 1.1993999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.290000Z",
"spacegroup": 14
},
{
"id": "mp-1041431",
"created_at": "2022-09-04T14:45:09.979061Z",
"structure_string": "Zn4 Co8 Cu8 O32\n1.0\n6.419295 0.000000 -0.119627\n0.000000 8.286771 0.000000\n-0.126856 0.000000 11.829037\nZn Co Cu O\n4 8 8 32\ndirect\n0.110900 0.158395 0.049128 Zn\n0.889100 0.841605 0.950872 Zn\n0.889100 0.658395 0.450872 Zn\n0.110900 0.341605 0.549128 Zn\n0.103002 0.463216 0.841312 Co\n0.103002 0.036784 0.341312 Co\n0.607232 0.091837 0.132094 Co\n0.896998 0.963216 0.658688 Co\n0.392768 0.908163 0.867906 Co\n0.392768 0.591837 0.367906 Co\n0.607232 0.408163 0.632094 Co\n0.896998 0.536784 0.158688 Co\n0.750597 0.193128 0.879218 Cu\n0.379590 0.059455 0.632452 Cu\n0.620410 0.940545 0.367548 Cu\n0.249403 0.806872 0.120782 Cu\n0.750597 0.306872 0.379218 Cu\n0.379590 0.440545 0.132452 Cu\n0.249403 0.693128 0.620782 Cu\n0.620410 0.559455 0.867548 Cu\n0.023804 0.225977 0.399446 O\n0.654163 0.014545 0.598803 O\n0.190605 0.578733 0.479215 O\n0.809395 0.078733 0.020785 O\n0.023804 0.274023 0.899446 O\n0.976196 0.774023 0.600554 O\n0.095141 0.108079 0.626390 O\n0.511362 0.893949 0.140982 O\n0.511362 0.606051 0.640982 O\n0.326043 0.870251 0.715938 O\n0.673957 0.370251 0.784062 O\n0.488638 0.106051 0.859018 O\n0.904859 0.891921 0.373610 O\n0.875519 0.526428 0.302109 O\n0.406786 0.270301 0.581237 O\n0.406786 0.229699 0.081238 O\n0.124481 0.026428 0.197890 O\n0.488638 0.393949 0.359018 O\n0.124481 0.473572 0.697890 O\n0.809395 0.421267 0.520785 O\n0.654163 0.485455 0.098803 O\n0.673957 0.129749 0.284062 O\n0.976196 0.725977 0.100554 O\n0.095141 0.391921 0.126390 O\n0.190605 0.921267 0.979215 O\n0.593214 0.770301 0.918763 O\n0.345837 0.985455 0.401197 O\n0.345837 0.514545 0.901197 O\n0.904859 0.608079 0.873610 O\n0.593214 0.729699 0.418762 O\n0.326043 0.629749 0.215938 O\n0.875519 0.973572 0.802110 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O-Zn",
"density": 4.628148797672294,
"density_atomic": 0.08265480087082883,
"volume": 629.1225609661137,
"volume_molar": 7.285893495056958,
"formula_full": "Zn4 Co8 Cu8 O32",
"formula_reduced": "ZnCo2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -302.51903315000004,
"energy_per_atom": -5.817673714423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.43103315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6720366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.553000Z",
"spacegroup": 14
},
{
"id": "mp-1041428",
"created_at": "2022-09-04T14:43:24.906461Z",
"structure_string": "Zn2 Mo6 P6 O26\n1.0\n6.661906 0.000000 0.000000\n0.000000 7.744453 0.000000\n0.000000 1.775587 10.655200\nZn Mo P O\n2 6 6 26\ndirect\n0.750000 0.412592 0.149463 Zn\n0.250000 0.587408 0.850537 Zn\n0.250000 0.641704 0.209350 Mo\n0.750000 0.358296 0.790650 Mo\n0.250000 0.230513 0.442037 Mo\n0.500000 0.000000 0.000000 Mo\n0.750000 0.769487 0.557963 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.782212 0.496358 P\n0.750000 0.217788 0.503642 P\n0.250000 0.265269 0.766715 P\n0.750000 0.734731 0.233285 P\n0.750000 0.683068 0.886807 P\n0.250000 0.316932 0.113193 P\n0.750000 0.645412 0.749667 O\n0.565103 0.253176 0.416302 O\n0.250000 0.204931 0.641452 O\n0.550263 0.774264 0.908868 O\n0.750000 0.350728 0.598074 O\n0.750000 0.114665 0.898890 O\n0.250000 0.649272 0.401926 O\n0.050263 0.225736 0.091132 O\n0.250000 0.969439 0.418858 O\n0.750000 0.030561 0.581142 O\n0.071810 0.387893 0.790631 O\n0.250000 0.885335 0.101110 O\n0.571810 0.612107 0.209369 O\n0.750000 0.490943 0.964358 O\n0.750000 0.795069 0.358548 O\n0.449737 0.225736 0.091132 O\n0.934897 0.253176 0.416302 O\n0.434897 0.746824 0.583698 O\n0.428190 0.387893 0.790631 O\n0.250000 0.354588 0.250333 O\n0.750000 0.899605 0.126233 O\n0.250000 0.100395 0.873767 O\n0.928190 0.612107 0.209369 O\n0.949737 0.774264 0.908868 O\n0.065103 0.746824 0.583698 O\n0.250000 0.509057 0.035642 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Zn",
"density": 3.951851307244444,
"density_atomic": 0.07276275537021254,
"volume": 549.7317933671203,
"volume_molar": 8.276405599760082,
"formula_full": "Zn2 Mo6 P6 O26",
"formula_reduced": "ZnMo3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -319.43073987,
"energy_per_atom": -7.9857684967500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.35673987,
"band_gap": 0.3976999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0023287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.438000Z",
"spacegroup": 11
},
{
"id": "mp-1041424",
"created_at": "2022-09-04T14:40:22.767829Z",
"structure_string": "Zn2 Bi8 O18\n1.0\n5.823605 0.000000 0.000000\n0.000000 8.163062 0.000000\n0.000000 7.130372 8.782700\nZn Bi O\n2 8 18\ndirect\n0.195822 0.000000 0.250000 Zn\n0.804178 0.000000 0.750000 Zn\n0.689770 0.801763 0.554531 Bi\n0.248583 0.602617 0.863233 Bi\n0.751417 0.602617 0.363233 Bi\n0.310230 0.801763 0.054531 Bi\n0.689770 0.198237 0.945469 Bi\n0.751417 0.397383 0.136767 Bi\n0.310230 0.198237 0.445469 Bi\n0.248583 0.397383 0.636767 Bi\n0.555942 0.500000 0.750000 O\n0.444058 0.500000 0.250000 O\n0.890143 0.183838 0.797511 O\n0.046799 0.275688 0.533217 O\n0.046799 0.724312 0.966783 O\n0.890143 0.816162 0.702489 O\n0.109857 0.816162 0.202489 O\n0.953201 0.724312 0.466783 O\n0.953201 0.275688 0.033217 O\n0.109857 0.183838 0.297511 O\n0.479583 0.269395 0.069900 O\n0.633586 0.870829 0.120285 O\n0.633586 0.129171 0.379715 O\n0.479583 0.730605 0.430100 O\n0.520417 0.269395 0.569900 O\n0.366414 0.129171 0.879715 O\n0.366414 0.870829 0.620285 O\n0.520417 0.730605 0.930100 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 8.31490821708876,
"density_atomic": 0.06706330890131694,
"volume": 417.5159332087498,
"volume_molar": 8.979784711878034,
"formula_full": "Zn2 Bi8 O18",
"formula_reduced": "ZnBi4O9",
"formula_anonymous": "AB4C9",
"energy": -163.36748571,
"energy_per_atom": -5.834553061071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.00148571,
"band_gap": 1.0103000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.921000Z",
"spacegroup": 13
},
{
"id": "mp-1041420",
"created_at": "2022-09-04T14:46:13.405982Z",
"structure_string": "Zn4 Fe8 Cu8 O32\n1.0\n6.412470 0.000000 -0.168009\n0.000000 8.303060 0.000000\n-0.210714 0.000000 11.930446\nZn Fe Cu O\n4 8 8 32\ndirect\n0.112246 0.157355 0.049473 Zn\n0.887754 0.842645 0.950527 Zn\n0.887754 0.657355 0.450527 Zn\n0.112246 0.342645 0.549473 Zn\n0.099996 0.457807 0.839845 Fe\n0.099996 0.042193 0.339845 Fe\n0.608514 0.093449 0.132636 Fe\n0.900004 0.957807 0.660155 Fe\n0.391486 0.906551 0.867364 Fe\n0.391486 0.593449 0.367364 Fe\n0.608514 0.406551 0.632636 Fe\n0.900004 0.542193 0.160155 Fe\n0.755165 0.189251 0.877650 Cu\n0.375179 0.056596 0.629315 Cu\n0.624821 0.943404 0.370685 Cu\n0.244835 0.810749 0.122350 Cu\n0.755165 0.310749 0.377650 Cu\n0.375179 0.443404 0.129315 Cu\n0.244835 0.689251 0.622350 Cu\n0.624821 0.556596 0.870685 Cu\n0.025533 0.238236 0.397505 O\n0.648021 0.017864 0.600914 O\n0.189232 0.578644 0.481409 O\n0.810768 0.078644 0.018591 O\n0.025533 0.261764 0.897505 O\n0.974467 0.761764 0.602495 O\n0.095571 0.107596 0.618314 O\n0.505924 0.887737 0.141625 O\n0.505924 0.612263 0.641625 O\n0.314069 0.871047 0.711912 O\n0.685931 0.371047 0.788088 O\n0.494076 0.112263 0.858375 O\n0.904429 0.892404 0.381686 O\n0.870279 0.525545 0.306099 O\n0.404460 0.263301 0.578913 O\n0.404460 0.236699 0.078913 O\n0.129721 0.025545 0.193901 O\n0.494076 0.387737 0.358375 O\n0.129721 0.474455 0.693901 O\n0.810768 0.421356 0.518591 O\n0.648021 0.482136 0.100914 O\n0.685931 0.128953 0.288088 O\n0.974467 0.738236 0.102495 O\n0.095571 0.392404 0.118314 O\n0.189232 0.921356 0.981409 O\n0.595540 0.763301 0.921087 O\n0.351979 0.982136 0.399086 O\n0.351979 0.517864 0.899086 O\n0.904429 0.607596 0.881686 O\n0.595540 0.736699 0.421087 O\n0.314069 0.628953 0.211912 O\n0.870279 0.974455 0.806099 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Zn",
"density": 4.521273690910811,
"density_atomic": 0.08190004809900606,
"volume": 634.9202620386626,
"volume_molar": 7.353036902640214,
"formula_full": "Zn4 Fe8 Cu8 O32",
"formula_reduced": "ZnFe2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -319.32009986,
"energy_per_atom": -6.140771151153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.28809986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9991277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.990000Z",
"spacegroup": 14
},
{
"id": "mp-1041418",
"created_at": "2022-09-04T14:43:23.616909Z",
"structure_string": "Mg4 Co8 Cu8 O32\n1.0\n6.454072 0.000000 -0.084877\n0.000000 8.303044 0.000000\n-0.060963 0.000000 11.713022\nMg Co Cu O\n4 8 8 32\ndirect\n0.115070 0.159142 0.047446 Mg\n0.884930 0.840858 0.952554 Mg\n0.884930 0.659142 0.452554 Mg\n0.115070 0.340858 0.547446 Mg\n0.103852 0.464532 0.842757 Co\n0.103852 0.035468 0.342757 Co\n0.609283 0.091147 0.132731 Co\n0.896148 0.964532 0.657243 Co\n0.390717 0.908853 0.867269 Co\n0.390717 0.591147 0.367269 Co\n0.609283 0.408853 0.632731 Co\n0.896148 0.535468 0.157243 Co\n0.757874 0.188854 0.878009 Cu\n0.377368 0.059538 0.631874 Cu\n0.622632 0.940462 0.368126 Cu\n0.242126 0.811146 0.121991 Cu\n0.757874 0.311146 0.378009 Cu\n0.377368 0.440462 0.131874 Cu\n0.242126 0.688854 0.621991 Cu\n0.622632 0.559538 0.868126 Cu\n0.028962 0.229335 0.395004 O\n0.652752 0.009456 0.599652 O\n0.188039 0.576067 0.477287 O\n0.811961 0.076067 0.022713 O\n0.028962 0.270665 0.895004 O\n0.971038 0.770665 0.604996 O\n0.094230 0.108444 0.620950 O\n0.507582 0.897819 0.141498 O\n0.507582 0.602181 0.641498 O\n0.317902 0.870453 0.716558 O\n0.682098 0.370453 0.783442 O\n0.492418 0.102181 0.858502 O\n0.905770 0.891556 0.379050 O\n0.872791 0.519909 0.300788 O\n0.414067 0.271290 0.583431 O\n0.414067 0.228710 0.083431 O\n0.127209 0.019909 0.199212 O\n0.492418 0.397819 0.358502 O\n0.127209 0.480091 0.699212 O\n0.811961 0.423933 0.522713 O\n0.652752 0.490544 0.099652 O\n0.682098 0.129547 0.283442 O\n0.971038 0.729335 0.104996 O\n0.094230 0.391556 0.120950 O\n0.188039 0.923933 0.977287 O\n0.585933 0.771290 0.916569 O\n0.347248 0.990544 0.400348 O\n0.347248 0.509456 0.900348 O\n0.905770 0.608444 0.879050 O\n0.585933 0.728710 0.416569 O\n0.317902 0.629547 0.216558 O\n0.872791 0.980091 0.800788 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Mg-O",
"density": 4.204090035485582,
"density_atomic": 0.08285008654237996,
"volume": 627.6396582084517,
"volume_molar": 7.2687199390184345,
"formula_full": "Mg4 Co8 Cu8 O32",
"formula_reduced": "MgCo2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -315.27611751,
"energy_per_atom": -6.063002259807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.18811751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9980073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.577000Z",
"spacegroup": 14
},
{
"id": "mp-1041416",
"created_at": "2022-09-04T14:47:27.141540Z",
"structure_string": "Mg4 Fe8 Cu8 O32\n1.0\n6.413468 0.000000 -0.173622\n0.000000 8.288866 0.000000\n-0.220091 0.000000 11.980645\nMg Fe Cu O\n4 8 8 32\ndirect\n0.115004 0.157783 0.047144 Mg\n0.884996 0.842217 0.952856 Mg\n0.884996 0.657783 0.452856 Mg\n0.115004 0.342217 0.547144 Mg\n0.096899 0.459678 0.837733 Fe\n0.096899 0.040322 0.337733 Fe\n0.612067 0.093198 0.132193 Fe\n0.903101 0.959678 0.662267 Fe\n0.387933 0.906802 0.867807 Fe\n0.387933 0.593198 0.367807 Fe\n0.612067 0.406803 0.632193 Fe\n0.903101 0.540322 0.162267 Fe\n0.754456 0.191048 0.880473 Cu\n0.375753 0.058737 0.629686 Cu\n0.624247 0.941263 0.370314 Cu\n0.245544 0.808952 0.119527 Cu\n0.754456 0.308952 0.380473 Cu\n0.375753 0.441263 0.129686 Cu\n0.245544 0.691048 0.619527 Cu\n0.624247 0.558737 0.870314 Cu\n0.027146 0.239030 0.396181 O\n0.648121 0.013821 0.601133 O\n0.190687 0.575870 0.481467 O\n0.809313 0.075870 0.018533 O\n0.027146 0.260970 0.896181 O\n0.972854 0.760970 0.603819 O\n0.096171 0.111955 0.618165 O\n0.507274 0.885408 0.143652 O\n0.507274 0.614592 0.643652 O\n0.310121 0.872591 0.711794 O\n0.689879 0.372591 0.788206 O\n0.492726 0.114592 0.856348 O\n0.903829 0.888045 0.381835 O\n0.870121 0.521431 0.307318 O\n0.411664 0.263836 0.577550 O\n0.411664 0.236164 0.077550 O\n0.129879 0.021431 0.192682 O\n0.492726 0.385408 0.356348 O\n0.129879 0.478569 0.692682 O\n0.809313 0.424130 0.518533 O\n0.648121 0.486179 0.101133 O\n0.689879 0.127409 0.288206 O\n0.972854 0.739030 0.103819 O\n0.096171 0.388045 0.118165 O\n0.190687 0.924130 0.981467 O\n0.588336 0.763836 0.922450 O\n0.351879 0.986179 0.398867 O\n0.351879 0.513821 0.898867 O\n0.903829 0.611955 0.881835 O\n0.588336 0.736164 0.422450 O\n0.310121 0.627409 0.211794 O\n0.870121 0.978569 0.807318 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mg-O",
"density": 4.0806084427901075,
"density_atomic": 0.08168665812109138,
"volume": 636.5788636244096,
"volume_molar": 7.372245233821227,
"formula_full": "Mg4 Fe8 Cu8 O32",
"formula_reduced": "MgFe2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -331.82849514,
"energy_per_atom": -6.381317214230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.79649514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0072654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.351000Z",
"spacegroup": 14
},
{
"id": "mp-1041415",
"created_at": "2022-09-04T14:46:09.890305Z",
"structure_string": "Zn4 Cu8 Mo8 O32\n1.0\n8.710302 0.000000 0.000000\n0.000000 6.596768 0.000000\n0.000000 0.380813 12.627514\nZn Cu Mo O\n4 8 8 32\ndirect\n0.835459 0.891777 0.052607 Zn\n0.164541 0.108223 0.947393 Zn\n0.335459 0.108223 0.447393 Zn\n0.664541 0.891777 0.552607 Zn\n0.819832 0.231059 0.867246 Cu\n0.946497 0.622342 0.619494 Cu\n0.053503 0.377658 0.380506 Cu\n0.180168 0.768941 0.132754 Cu\n0.680168 0.231059 0.367246 Cu\n0.553503 0.622342 0.119494 Cu\n0.319832 0.768941 0.632754 Cu\n0.446497 0.377658 0.880506 Cu\n0.543312 0.900544 0.845512 Mo\n0.956688 0.900544 0.345512 Mo\n0.917861 0.388740 0.131216 Mo\n0.043312 0.099456 0.654488 Mo\n0.082139 0.611260 0.868784 Mo\n0.417861 0.611260 0.368784 Mo\n0.582139 0.388740 0.631216 Mo\n0.456688 0.099456 0.154488 Mo\n0.766684 0.959533 0.400700 O\n0.987268 0.340853 0.600265 O\n0.423826 0.821297 0.464848 O\n0.923826 0.178703 0.035152 O\n0.733316 0.959533 0.900700 O\n0.233316 0.040467 0.599300 O\n0.896598 0.916326 0.613446 O\n0.103939 0.495326 0.136040 O\n0.396061 0.495326 0.636040 O\n0.129542 0.693632 0.734795 O\n0.629542 0.306368 0.765205 O\n0.896061 0.504674 0.863960 O\n0.103402 0.083674 0.386554 O\n0.456929 0.120791 0.296966 O\n0.709773 0.593696 0.585715 O\n0.790227 0.593696 0.085715 O\n0.956929 0.879209 0.203034 O\n0.603939 0.504674 0.363960 O\n0.543071 0.879209 0.703034 O\n0.576174 0.178703 0.535152 O\n0.512732 0.340853 0.100265 O\n0.870458 0.306368 0.265205 O\n0.266684 0.040467 0.099300 O\n0.603402 0.916326 0.113446 O\n0.076174 0.821297 0.964848 O\n0.209773 0.406304 0.914285 O\n0.012732 0.659147 0.399735 O\n0.487268 0.659147 0.899735 O\n0.396598 0.083674 0.886554 O\n0.290227 0.406304 0.414285 O\n0.370458 0.693632 0.234795 O\n0.043071 0.120791 0.796966 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O-Zn",
"density": 4.69046343644865,
"density_atomic": 0.07166730298908318,
"volume": 725.5749530287329,
"volume_molar": 8.40291249821042,
"formula_full": "Zn4 Cu8 Mo8 O32",
"formula_reduced": "ZnCu2(MoO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -364.60237295,
"energy_per_atom": -7.011584095192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.00237295,
"band_gap": 0.7454000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.578000Z",
"spacegroup": 14
},
{
"id": "mp-1041414",
"created_at": "2022-09-04T14:47:20.220680Z",
"structure_string": "Ca2 W8 O18\n1.0\n9.706940 0.000000 0.000000\n0.000000 9.706940 0.000000\n0.000000 0.000000 3.977756\nCa W O\n2 8 18\ndirect\n0.000000 0.500000 0.088432 Ca\n0.500000 0.000000 0.911568 Ca\n0.090768 0.789370 0.545225 W\n0.210630 0.090768 0.454775 W\n0.710630 0.590768 0.545225 W\n0.590768 0.289370 0.454775 W\n0.909232 0.210630 0.545225 W\n0.289370 0.409232 0.545225 W\n0.409232 0.710630 0.454775 W\n0.789370 0.909232 0.454775 W\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.747706 0.925119 0.963094 O\n0.425119 0.752294 0.963094 O\n0.574881 0.247706 0.963094 O\n0.252294 0.074881 0.963094 O\n0.752294 0.574881 0.036906 O\n0.074881 0.747706 0.036906 O\n0.925119 0.252294 0.036906 O\n0.247706 0.425119 0.036906 O\n0.114101 0.277577 0.520011 O\n0.777577 0.385899 0.520011 O\n0.222423 0.614101 0.520011 O\n0.885899 0.722423 0.520011 O\n0.614101 0.777577 0.479989 O\n0.722423 0.114101 0.479989 O\n0.277577 0.885899 0.479989 O\n0.385899 0.222423 0.479989 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 8.146970834165979,
"density_atomic": 0.07470595148255978,
"volume": 374.8028027798648,
"volume_molar": 8.061125841367376,
"formula_full": "Ca2 W8 O18",
"formula_reduced": "CaW4O9",
"formula_anonymous": "AB4C9",
"energy": -251.02381544,
"energy_per_atom": -8.965136265714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.15381544,
"band_gap": 0.9723000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.577000Z",
"spacegroup": 85
},
{
"id": "mp-1041411",
"created_at": "2022-09-04T14:42:59.205239Z",
"structure_string": "Ca2 Bi8 O18\n1.0\n5.793956 0.000000 0.000000\n0.000000 8.438856 0.000000\n0.000000 7.589062 8.853244\nCa Bi O\n2 8 18\ndirect\n0.236741 0.000000 0.250000 Ca\n0.763259 0.000000 0.750000 Ca\n0.689928 0.791322 0.555584 Bi\n0.244739 0.610593 0.858749 Bi\n0.755261 0.610593 0.358749 Bi\n0.310072 0.791322 0.055584 Bi\n0.689928 0.208678 0.944416 Bi\n0.755261 0.389407 0.141251 Bi\n0.310072 0.208678 0.444416 Bi\n0.244739 0.389407 0.641251 Bi\n0.531119 0.500000 0.750000 O\n0.468881 0.500000 0.250000 O\n0.906752 0.206491 0.804307 O\n0.046728 0.273645 0.538037 O\n0.046728 0.726355 0.961963 O\n0.906752 0.793509 0.695693 O\n0.093248 0.793509 0.195693 O\n0.953272 0.726355 0.461963 O\n0.953272 0.273645 0.038037 O\n0.093248 0.206491 0.304307 O\n0.479116 0.287370 0.056301 O\n0.591739 0.892868 0.134266 O\n0.591739 0.107132 0.365734 O\n0.479116 0.712630 0.443699 O\n0.520884 0.287370 0.556301 O\n0.408261 0.107132 0.865734 O\n0.408261 0.892868 0.634266 O\n0.520884 0.712630 0.943699 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 7.825563009509932,
"density_atomic": 0.06468399406597174,
"volume": 432.87370244086304,
"volume_molar": 9.310094169290117,
"formula_full": "Ca2 Bi8 O18",
"formula_reduced": "CaBi4O9",
"formula_anonymous": "AB4C9",
"energy": -173.31981137000002,
"energy_per_atom": -6.189993263214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.95381137,
"band_gap": 0.7755000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.321000Z",
"spacegroup": 13
},
{
"id": "mp-1041410",
"created_at": "2022-09-04T14:42:26.267438Z",
"structure_string": "Mg4 Mn8 Cu8 O32\n1.0\n6.424279 0.000000 -0.034498\n0.000000 8.279897 0.000000\n0.029501 0.000000 11.899233\nMg Mn Cu O\n4 8 8 32\ndirect\n0.113166 0.165133 0.048713 Mg\n0.886834 0.834867 0.951287 Mg\n0.886834 0.665133 0.451287 Mg\n0.113166 0.334867 0.548713 Mg\n0.098978 0.462136 0.844826 Mn\n0.098978 0.037864 0.344826 Mn\n0.612462 0.090113 0.131501 Mn\n0.901022 0.962136 0.655174 Mn\n0.387538 0.909887 0.868499 Mn\n0.387538 0.590113 0.368499 Mn\n0.612462 0.409887 0.631501 Mn\n0.901022 0.537864 0.155174 Mn\n0.764469 0.175674 0.864552 Cu\n0.386686 0.056347 0.633650 Cu\n0.613314 0.943653 0.366350 Cu\n0.235531 0.824326 0.135448 Cu\n0.764469 0.324326 0.364552 Cu\n0.386686 0.443653 0.133650 Cu\n0.235531 0.675674 0.635448 Cu\n0.613314 0.556347 0.866350 Cu\n0.033751 0.229338 0.393997 O\n0.670637 0.013220 0.593203 O\n0.188603 0.574079 0.470161 O\n0.811397 0.074079 0.029839 O\n0.033751 0.270662 0.893997 O\n0.966249 0.770662 0.606003 O\n0.087476 0.103809 0.616918 O\n0.513018 0.898854 0.140030 O\n0.513018 0.601146 0.640030 O\n0.319710 0.869118 0.728966 O\n0.680290 0.369118 0.771034 O\n0.486982 0.101146 0.859970 O\n0.912524 0.896191 0.383082 O\n0.877209 0.534932 0.298768 O\n0.418751 0.281595 0.585519 O\n0.418751 0.218405 0.085519 O\n0.122791 0.034932 0.201232 O\n0.486982 0.398854 0.359970 O\n0.122791 0.465068 0.701232 O\n0.811397 0.425922 0.529839 O\n0.670637 0.486780 0.093203 O\n0.680290 0.130882 0.271034 O\n0.966249 0.729338 0.106003 O\n0.087476 0.396191 0.116918 O\n0.188603 0.925921 0.970161 O\n0.581249 0.781595 0.914481 O\n0.329363 0.986780 0.406797 O\n0.329363 0.513220 0.906797 O\n0.912524 0.603809 0.883082 O\n0.581249 0.718405 0.414481 O\n0.319710 0.630882 0.228966 O\n0.877209 0.965068 0.798768 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 4.0849245342960545,
"density_atomic": 0.08215410433871295,
"volume": 632.9568123049498,
"volume_molar": 7.330298112887131,
"formula_full": "Mg4 Mn8 Cu8 O32",
"formula_reduced": "MgMn2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -346.14636419,
"energy_per_atom": -6.656660849807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.81836419,
"band_gap": 0.0516,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3569284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.098000Z",
"spacegroup": 14
},
{
"id": "mp-1041407",
"created_at": "2022-09-04T14:42:19.718095Z",
"structure_string": "Zn2 Sn8 O18\n1.0\n8.179011 0.000000 0.000000\n0.000000 8.179011 0.000000\n0.000000 0.000000 5.078902\nZn Sn O\n2 8 18\ndirect\n0.500000 0.000000 0.796348 Zn\n0.000000 0.500000 0.203652 Zn\n0.186824 0.882869 0.273889 Sn\n0.882869 0.813176 0.726111 Sn\n0.382869 0.313176 0.273889 Sn\n0.686824 0.382869 0.726111 Sn\n0.813176 0.117131 0.273889 Sn\n0.617131 0.686824 0.273889 Sn\n0.313176 0.617131 0.726111 Sn\n0.117131 0.186824 0.726111 Sn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.014368 0.245672 0.083719 O\n0.254328 0.514368 0.083719 O\n0.745672 0.485632 0.083719 O\n0.985632 0.754328 0.083719 O\n0.485632 0.254328 0.916281 O\n0.245672 0.985632 0.916281 O\n0.754328 0.014368 0.916281 O\n0.514368 0.745672 0.916281 O\n0.711154 0.896679 0.433724 O\n0.603321 0.211154 0.433724 O\n0.396679 0.788846 0.433724 O\n0.288846 0.103321 0.433724 O\n0.211154 0.396679 0.566276 O\n0.896679 0.288846 0.566276 O\n0.103321 0.711154 0.566276 O\n0.788846 0.603321 0.566276 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.68834119100707,
"density_atomic": 0.08241127131316658,
"volume": 339.7593503150646,
"volume_molar": 7.307423686155247,
"formula_full": "Zn2 Sn8 O18",
"formula_reduced": "ZnSn4O9",
"formula_anonymous": "AB4C9",
"energy": -174.52630088,
"energy_per_atom": -6.233082174285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.16030088,
"band_gap": 0.3820000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.375000Z",
"spacegroup": 85
}
]
}