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=nsites&page=10212",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10210",
"results": [
{
"id": "mp-1225302",
"created_at": "2022-09-04T14:42:42.546703Z",
"structure_string": "Fe10 P6 O34\n1.0\n2.610044 -6.872748 0.000000\n2.610044 6.872748 0.000000\n0.000000 0.000000 16.750123\nFe P O\n10 6 34\ndirect\n0.997599 0.997599 0.500000 Fe\n0.997599 0.997599 0.000000 Fe\n0.928806 0.073128 0.656648 Fe\n0.073128 0.928806 0.343352 Fe\n0.928806 0.073128 0.843352 Fe\n0.073128 0.928806 0.156648 Fe\n0.434044 0.088685 0.639371 Fe\n0.088685 0.434044 0.360629 Fe\n0.434044 0.088685 0.860629 Fe\n0.088685 0.434044 0.139371 Fe\n0.342349 0.646552 0.544073 P\n0.646552 0.342349 0.455927 P\n0.342349 0.646552 0.955927 P\n0.646552 0.342349 0.044073 P\n0.523604 0.488822 0.750000 P\n0.488822 0.523604 0.250000 P\n0.653000 0.826037 0.557890 O\n0.826037 0.653000 0.442110 O\n0.653000 0.826037 0.942110 O\n0.826037 0.653000 0.057890 O\n0.339916 0.160518 0.436625 O\n0.160518 0.339916 0.563375 O\n0.339916 0.160518 0.063375 O\n0.160518 0.339916 0.936625 O\n0.659511 0.288900 0.542433 O\n0.288900 0.659511 0.457567 O\n0.659511 0.288900 0.957567 O\n0.288900 0.659511 0.042433 O\n0.267927 0.736629 0.604687 O\n0.736629 0.267927 0.395313 O\n0.267927 0.736629 0.895313 O\n0.736629 0.267927 0.104687 O\n0.758731 0.178043 0.688900 O\n0.178043 0.758731 0.311100 O\n0.758731 0.178043 0.811100 O\n0.178043 0.758731 0.188900 O\n0.704436 0.800864 0.750000 O\n0.800864 0.704436 0.250000 O\n0.307981 0.208109 0.250000 O\n0.208109 0.307981 0.750000 O\n0.087948 0.967726 0.608799 O\n0.967726 0.087948 0.391201 O\n0.087948 0.967726 0.891201 O\n0.967726 0.087948 0.108799 O\n0.590597 0.441455 0.672464 O\n0.441455 0.590597 0.327536 O\n0.590597 0.441455 0.827536 O\n0.441455 0.590597 0.172464 O\n0.338957 0.961819 0.750000 O\n0.961819 0.338957 0.250000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.5598399956077436,
"density_atomic": 0.08320391455306574,
"volume": 600.9332646015234,
"volume_molar": 7.2378094135934,
"formula_full": "Fe10 P6 O34",
"formula_reduced": "Fe5P3O17",
"formula_anonymous": "A3B5C17",
"energy": -377.51006756,
"energy_per_atom": -7.550201351199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.59206756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0038014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.256000Z",
"spacegroup": 40
},
{
"id": "mp-1223736",
"created_at": "2022-09-04T14:41:53.286312Z",
"structure_string": "K6 Na3 Ti2 Al2 Si8 Cl3 O26\n1.0\n9.248230 0.000000 0.000000\n-1.395244 9.679032 0.000000\n-1.389282 -4.391987 8.626048\nK Na Ti Al Si Cl O\n6 3 2 2 8 3 26\ndirect\n0.892823 0.650990 0.933934 K\n0.892540 0.933957 0.651167 K\n0.107177 0.349010 0.066066 K\n0.107460 0.066043 0.348833 K\n0.636996 0.892584 0.908638 K\n0.363004 0.107416 0.091362 K\n0.500004 0.616646 0.383484 Na\n0.499996 0.383354 0.616516 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000032 0.684044 0.316015 Al\n0.999968 0.315956 0.683985 Al\n0.735771 0.176695 0.372583 Si\n0.735922 0.372542 0.176601 Si\n0.264229 0.823305 0.627417 Si\n0.264078 0.627458 0.823399 Si\n0.723118 0.838427 0.264610 Si\n0.723011 0.264290 0.838412 Si\n0.276882 0.161573 0.735390 Si\n0.276989 0.735710 0.161588 Si\n0.275927 0.381953 0.381885 Cl\n0.724073 0.618047 0.618115 Cl\n0.000000 0.000000 0.000000 Cl\n0.646207 0.701824 0.090389 O\n0.646018 0.090430 0.701451 O\n0.353793 0.298176 0.909611 O\n0.353982 0.909570 0.298549 O\n0.747184 0.002251 0.246472 O\n0.747149 0.246579 0.002331 O\n0.252816 0.997749 0.753528 O\n0.252851 0.753421 0.997669 O\n0.890379 0.818347 0.324350 O\n0.890403 0.324452 0.818430 O\n0.109621 0.181653 0.675650 O\n0.109597 0.675548 0.181570 O\n0.897870 0.261383 0.494961 O\n0.897891 0.495054 0.261441 O\n0.102130 0.738617 0.505039 O\n0.102109 0.504946 0.738559 O\n0.631087 0.862081 0.400812 O\n0.631088 0.400829 0.862192 O\n0.368913 0.137919 0.599188 O\n0.368912 0.599171 0.137808 O\n0.702902 0.268968 0.268961 O\n0.297098 0.731032 0.731039 O\n0.596925 0.164752 0.454000 O\n0.596868 0.453824 0.164731 O\n0.403075 0.835248 0.546000 O\n0.403132 0.546176 0.835269 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Na",
"Ti",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-K-Na-O-Si-Ti",
"density": 2.5812528358415316,
"density_atomic": 0.0647541469103768,
"volume": 772.1513198097208,
"volume_molar": 9.30000787182783,
"formula_full": "K6 Na3 Ti2 Al2 Si8 Cl3 O26",
"formula_reduced": "K6Na3Ti2Al2Si8Cl3O26",
"formula_anonymous": "A2B2C3D3E6F8G26",
"energy": -363.3851342,
"energy_per_atom": -7.267702684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.6811342,
"band_gap": 3.2034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.755000Z",
"spacegroup": 2
},
{
"id": "mp-685810",
"created_at": "2022-09-04T14:41:53.473476Z",
"structure_string": "As5 N10 F35\n1.0\n2.904968 4.478121 0.000000\n-2.904968 4.478121 0.000000\n0.000000 0.343877 26.264246\nAs N F\n5 10 35\ndirect\n0.999944 0.999944 0.900038 As\n0.999979 0.999979 0.700026 As\n0.999664 0.999664 0.500173 As\n0.999657 0.999657 0.300180 As\n0.999698 0.999698 0.100171 As\n0.624147 0.624147 0.985212 N\n0.375952 0.375952 0.814792 N\n0.494991 0.494991 0.801501 N\n0.504907 0.504907 0.598556 N\n0.624130 0.624130 0.585213 N\n0.504908 0.504908 0.398561 N\n0.624145 0.624145 0.385215 N\n0.504903 0.504903 0.198562 N\n0.624126 0.624126 0.185217 N\n0.504908 0.504908 0.998563 N\n0.131740 0.131740 0.949663 F\n0.678577 0.114336 0.932855 F\n0.114336 0.678577 0.932855 F\n0.885611 0.321424 0.867130 F\n0.321424 0.885611 0.867130 F\n0.868198 0.868198 0.850332 F\n0.627451 0.627451 0.784560 F\n0.131646 0.131646 0.749651 F\n0.679191 0.114130 0.732773 F\n0.114130 0.679191 0.732773 F\n0.885843 0.320869 0.667193 F\n0.320869 0.885843 0.667193 F\n0.868331 0.868331 0.650327 F\n0.372536 0.372536 0.615454 F\n0.131677 0.131677 0.549710 F\n0.678109 0.114448 0.532953 F\n0.114448 0.678109 0.532953 F\n0.885917 0.320365 0.467283 F\n0.320365 0.885917 0.467283 F\n0.868247 0.868247 0.450397 F\n0.372561 0.372561 0.415467 F\n0.131690 0.131690 0.349715 F\n0.678085 0.114453 0.332952 F\n0.114453 0.678085 0.332952 F\n0.885917 0.320360 0.267291 F\n0.320360 0.885917 0.267291 F\n0.868258 0.868258 0.250396 F\n0.372539 0.372539 0.215466 F\n0.131698 0.131698 0.149714 F\n0.678118 0.114457 0.132939 F\n0.114457 0.678118 0.132939 F\n0.885932 0.320396 0.067290 F\n0.320396 0.885932 0.067290 F\n0.868282 0.868282 0.050380 F\n0.372548 0.372548 0.015467 F\n",
"nsites": 50,
"nelements": 3,
"elements": [
"As",
"N",
"F"
],
"chemical_system": "As-F-N",
"density": 2.8665451575043717,
"density_atomic": 0.07317081532396082,
"volume": 683.3325524476805,
"volume_molar": 8.23024963346003,
"formula_full": "As5 N10 F35",
"formula_reduced": "AsN2F7",
"formula_anonymous": "AB2C7",
"energy": -250.49601378,
"energy_per_atom": -5.0099202756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.32601378,
"band_gap": 3.2895,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.112000Z",
"spacegroup": 8
},
{
"id": "mp-1003638",
"created_at": "2022-09-04T14:41:54.421446Z",
"structure_string": "Na2 Mn16 O32\n1.0\n0.000084 -0.000940 -5.908482\n-9.912860 -0.001390 0.000002\n-0.087932 9.994787 0.001711\nNa Mn O\n2 16 32\ndirect\n0.249499 0.492781 0.501231 Na\n0.500897 0.992756 0.001256 Na\n0.499687 0.341508 0.835620 Mn\n0.998260 0.340504 0.835888 Mn\n0.501785 0.825517 0.650276 Mn\n0.000155 0.825231 0.651215 Mn\n0.000187 0.160234 0.350634 Mn\n0.501560 0.159812 0.351373 Mn\n0.998090 0.645448 0.166254 Mn\n0.499720 0.644100 0.166597 Mn\n0.751179 0.840696 0.335298 Mn\n0.249910 0.841926 0.335505 Mn\n0.749535 0.324620 0.151044 Mn\n0.248564 0.324899 0.149993 Mn\n0.749282 0.660834 0.850756 Mn\n0.248935 0.660312 0.851698 Mn\n0.751623 0.145009 0.666357 Mn\n0.250577 0.144034 0.666376 Mn\n0.747841 0.664855 0.043639 O\n0.249272 0.664395 0.044186 O\n0.751077 0.035356 0.340133 O\n0.250995 0.035787 0.339624 O\n0.751376 0.950260 0.661731 O\n0.251175 0.949824 0.662406 O\n0.747899 0.320775 0.958189 O\n0.249217 0.321210 0.957673 O\n0.001822 0.163953 0.543623 O\n0.500958 0.163372 0.543953 O\n0.998476 0.535166 0.840388 O\n0.498806 0.535522 0.839598 O\n0.499006 0.450098 0.162286 O\n0.998485 0.450561 0.161310 O\n0.500792 0.822162 0.457780 O\n0.001428 0.821553 0.458161 O\n0.499589 0.841184 0.204703 O\n0.000252 0.841136 0.207785 O\n0.999817 0.194632 0.158632 O\n0.500665 0.191421 0.157560 O\n0.000332 0.145342 0.794405 O\n0.499442 0.144909 0.797419 O\n0.500637 0.793529 0.844429 O\n0.000131 0.790551 0.843391 O\n0.749789 0.339370 0.707037 O\n0.250847 0.340051 0.704095 O\n0.749890 0.695229 0.658236 O\n0.249782 0.692585 0.657207 O\n0.749813 0.646912 0.295188 O\n0.250946 0.646072 0.297943 O\n0.749968 0.289893 0.343851 O\n0.250026 0.292321 0.344751 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.076125599374492,
"density_atomic": 0.08541242407806,
"volume": 585.3949298325039,
"volume_molar": 7.050661335283324,
"formula_full": "Na2 Mn16 O32",
"formula_reduced": "NaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -401.42450964,
"energy_per_atom": -8.0284901928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.75250964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0036358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.794000Z",
"spacegroup": 13
},
{
"id": "mp-1218906",
"created_at": "2022-09-04T14:41:49.413471Z",
"structure_string": "Sr10 Mg5 Mo3 W2 O30\n1.0\n-5.660258 0.000000 0.000000\n-0.040882 -5.681805 0.000000\n2.814955 2.780507 19.989788\nSr Mg Mo W O\n10 5 3 2 30\ndirect\n0.050760 0.550456 0.100361 Sr\n0.650735 0.150144 0.299630 Sr\n0.250861 0.750390 0.500481 Sr\n0.850974 0.350752 0.701303 Sr\n0.450811 0.950561 0.900559 Sr\n0.549189 0.049439 0.099441 Sr\n0.149026 0.649248 0.298697 Sr\n0.749139 0.249610 0.499519 Sr\n0.349265 0.849856 0.700370 Sr\n0.949240 0.449544 0.899639 Sr\n0.500000 0.500000 0.000000 Mg\n0.100024 0.100053 0.199966 Mg\n0.700016 0.700045 0.400006 Mg\n0.299984 0.299955 0.599994 Mg\n0.899976 0.899947 0.800034 Mg\n0.399916 0.400070 0.800011 Mo\n0.000000 0.000000 0.000000 Mo\n0.600084 0.599930 0.199989 Mo\n0.200064 0.199960 0.400013 W\n0.799936 0.800040 0.599987 W\n0.258711 0.225888 0.001132 O\n0.858661 0.825891 0.201006 O\n0.459199 0.425890 0.401009 O\n0.059254 0.026006 0.601279 O\n0.658711 0.626012 0.801279 O\n0.341289 0.373988 0.198721 O\n0.940746 0.973994 0.398721 O\n0.540801 0.574110 0.598991 O\n0.141339 0.174109 0.798994 O\n0.741289 0.774112 0.998868 O\n0.379258 0.861474 0.212506 O\n0.979327 0.462132 0.412745 O\n0.579504 0.062485 0.613074 O\n0.179463 0.661829 0.812834 O\n0.779424 0.261688 0.012717 O\n0.220576 0.738312 0.987283 O\n0.820537 0.338171 0.187166 O\n0.420496 0.937515 0.386926 O\n0.020673 0.537868 0.587255 O\n0.620742 0.138526 0.787494 O\n0.122596 0.188183 0.302946 O\n0.722700 0.788333 0.503380 O\n0.323182 0.388113 0.703712 O\n0.923071 0.988017 0.903432 O\n0.523060 0.587950 0.103262 O\n0.476940 0.412050 0.896738 O\n0.076929 0.011983 0.096568 O\n0.676818 0.611887 0.296288 O\n0.277300 0.211667 0.496620 O\n0.877404 0.811817 0.697054 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Mo",
"W",
"O"
],
"chemical_system": "Mg-Mo-O-Sr-W",
"density": 5.509996937925112,
"density_atomic": 0.07777486469625541,
"volume": 642.8812212695154,
"volume_molar": 7.743042412891457,
"formula_full": "Sr10 Mg5 Mo3 W2 O30",
"formula_reduced": "Sr10Mg5Mo3(WO15)2",
"formula_anonymous": "A2B3C5D10E30",
"energy": -377.51487344,
"energy_per_atom": -7.550297468799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.42287344,
"band_gap": 2.3303000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.220000Z",
"spacegroup": 2
},
{
"id": "mp-760061",
"created_at": "2022-09-04T14:41:49.798419Z",
"structure_string": "Na2 Mn16 O32\n1.0\n5.924289 0.000000 0.000000\n0.000000 8.379962 0.000000\n0.000000 0.000000 11.858287\nNa Mn O\n2 16 32\ndirect\n0.500000 0.374255 0.000000 Na\n0.000000 0.625745 0.500000 Na\n0.247291 0.995087 0.000000 Mn\n0.252709 0.004913 0.500000 Mn\n0.752709 0.995087 0.000000 Mn\n0.747291 0.004913 0.500000 Mn\n0.000000 0.245174 0.373788 Mn\n0.000000 0.245293 0.872617 Mn\n0.000000 0.245293 0.127383 Mn\n0.000000 0.245174 0.626212 Mn\n0.750000 0.500000 0.750000 Mn\n0.250000 0.500000 0.250000 Mn\n0.750000 0.500000 0.250000 Mn\n0.250000 0.500000 0.750000 Mn\n0.500000 0.754826 0.873788 Mn\n0.500000 0.754826 0.126212 Mn\n0.500000 0.754707 0.627383 Mn\n0.500000 0.754707 0.372617 Mn\n0.000000 0.015344 0.392116 O\n0.000000 0.010672 0.891042 O\n0.000000 0.010672 0.108958 O\n0.000000 0.015344 0.607884 O\n0.784328 0.235101 0.500000 O\n0.788488 0.226125 0.000000 O\n0.215672 0.235101 0.500000 O\n0.211512 0.226125 0.000000 O\n0.781443 0.263989 0.248703 O\n0.218557 0.263989 0.751297 O\n0.781443 0.263989 0.751297 O\n0.218557 0.263989 0.248703 O\n0.000000 0.478087 0.644299 O\n0.000000 0.478087 0.355701 O\n0.000000 0.480076 0.140298 O\n0.000000 0.480076 0.859702 O\n0.500000 0.521913 0.855701 O\n0.500000 0.519924 0.359702 O\n0.500000 0.521913 0.144299 O\n0.500000 0.519924 0.640298 O\n0.281443 0.736011 0.251297 O\n0.718557 0.736011 0.748703 O\n0.281443 0.736011 0.748703 O\n0.718557 0.736011 0.251297 O\n0.288488 0.773875 0.500000 O\n0.284328 0.764899 0.000000 O\n0.715672 0.764899 0.000000 O\n0.711512 0.773875 0.500000 O\n0.500000 0.984656 0.892116 O\n0.500000 0.984656 0.107884 O\n0.500000 0.989328 0.608958 O\n0.500000 0.989328 0.391042 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.053183552527069,
"density_atomic": 0.08493168917753303,
"volume": 588.7084135991315,
"volume_molar": 7.090569866580537,
"formula_full": "Na2 Mn16 O32",
"formula_reduced": "NaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -397.64811251,
"energy_per_atom": -7.9529622502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.97611251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.9997494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.359000Z",
"spacegroup": 59
},
{
"id": "mp-1650411",
"created_at": "2022-09-04T14:41:54.302480Z",
"structure_string": "Sr10 Fe8 Mo2 O30\n1.0\n3.952379 -0.000292 3.954004\n-7.920522 7.904899 7.923195\n-0.008604 -7.915111 3.963196\nSr Fe Mo O\n10 8 2 30\ndirect\n0.600854 0.299609 0.797712 Sr\n0.599715 0.799030 0.800177 Sr\n0.206004 0.102396 0.587510 Sr\n0.207235 0.601421 0.585503 Sr\n0.994722 0.498368 0.010693 Sr\n0.993715 0.998115 0.012549 Sr\n0.395152 0.204136 0.209074 Sr\n0.396030 0.703819 0.207838 Sr\n0.804602 0.397363 0.390873 Sr\n0.804780 0.897108 0.390250 Sr\n0.999125 0.755448 0.001905 Fe\n0.201961 0.345608 0.595684 Fe\n0.802987 0.651691 0.393530 Fe\n0.999839 0.254035 0.999863 Fe\n0.201479 0.845573 0.596700 Fe\n0.396682 0.450572 0.206845 Fe\n0.397527 0.948693 0.204726 Fe\n0.802314 0.152415 0.395046 Fe\n0.599261 0.049686 0.801501 Mo\n0.600289 0.549356 0.799413 Mo\n0.097792 0.298385 0.803635 O\n0.099005 0.796400 0.803625 O\n0.095734 0.051640 0.300208 O\n0.104761 0.549435 0.295399 O\n0.604471 0.051589 0.300625 O\n0.601571 0.549537 0.295842 O\n0.698085 0.095632 0.604754 O\n0.699288 0.597819 0.602297 O\n0.499164 0.004155 0.002302 O\n0.503523 0.499097 0.993433 O\n0.902895 0.199975 0.193020 O\n0.904874 0.701137 0.190711 O\n0.298702 0.400481 0.401832 O\n0.295859 0.907366 0.408628 O\n0.504794 0.246387 0.500828 O\n0.501860 0.750284 0.498888 O\n0.699067 0.349882 0.100386 O\n0.698187 0.850507 0.100010 O\n0.993584 0.246461 0.500528 O\n0.999421 0.750066 0.498589 O\n0.199116 0.349732 0.100041 O\n0.202941 0.850516 0.099866 O\n0.893079 0.451537 0.702972 O\n0.889632 0.952045 0.710836 O\n0.305559 0.148879 0.898025 O\n0.306376 0.646866 0.896863 O\n0.403673 0.451698 0.703013 O\n0.399964 0.952163 0.710769 O\n0.796558 0.148974 0.897938 O\n0.796190 0.646912 0.896742 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.344160802652916,
"density_atomic": 0.08066706856243891,
"volume": 619.8316226317111,
"volume_molar": 7.465426557974732,
"formula_full": "Sr10 Fe8 Mo2 O30",
"formula_reduced": "Sr5Fe4MoO15",
"formula_anonymous": "AB4C5D15",
"energy": -374.09163692,
"energy_per_atom": -7.4818327384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.02963692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0081419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.427000Z",
"spacegroup": 8
},
{
"id": "mp-1651525",
"created_at": "2022-09-04T14:41:59.066428Z",
"structure_string": "Li4 Si8 Ni10 O28\n1.0\n-1.446057 -0.810140 5.150759\n7.434164 0.044958 0.146922\n1.035168 14.354415 -0.093014\nLi Si Ni O\n4 8 10 28\ndirect\n0.239360 0.874268 0.225519 Li\n0.229768 0.380131 0.730505 Li\n0.770424 0.619754 0.269514 Li\n0.760602 0.125739 0.774484 Li\n0.510238 0.794000 0.430261 Si\n0.508921 0.287002 0.932715 Si\n0.491178 0.712912 0.067292 Si\n0.489842 0.206064 0.569755 Si\n0.802685 0.013760 0.199553 Si\n0.788542 0.521078 0.694356 Si\n0.211530 0.479010 0.305625 Si\n0.197192 0.986176 0.800504 Si\n0.000135 0.499981 0.500040 Ni\n0.999358 0.000363 0.999969 Ni\n0.097840 0.942511 0.418549 Ni\n0.081111 0.503138 0.903704 Ni\n0.918942 0.496964 0.096235 Ni\n0.902353 0.057585 0.581394 Ni\n0.644735 0.225906 0.351168 Ni\n0.625940 0.735390 0.851832 Ni\n0.373934 0.264760 0.148113 Ni\n0.354862 0.774103 0.648804 Ni\n0.887781 0.892494 0.293331 O\n0.886053 0.397193 0.785338 O\n0.114020 0.602804 0.214633 O\n0.112249 0.107363 0.706698 O\n0.798699 0.848833 0.490438 O\n0.815385 0.344325 0.980713 O\n0.184866 0.655232 0.019267 O\n0.201368 0.151216 0.509580 O\n0.530919 0.879654 0.142627 O\n0.522276 0.390831 0.631575 O\n0.477757 0.609168 0.368472 O\n0.469097 0.120158 0.857423 O\n0.426189 0.962325 0.360395 O\n0.412298 0.463380 0.873058 O\n0.587981 0.536551 0.126939 O\n0.573791 0.037688 0.639621 O\n0.039774 0.046327 0.137178 O\n0.029114 0.559063 0.632549 O\n0.970964 0.440904 0.367409 O\n0.960098 0.953797 0.862867 O\n0.713823 0.202745 0.215567 O\n0.677719 0.693161 0.718760 O\n0.322322 0.306953 0.281191 O\n0.285831 0.797085 0.784481 O\n0.325363 0.204001 0.012191 O\n0.287632 0.741153 0.501157 O\n0.712453 0.258907 0.498856 O\n0.674686 0.796095 0.987797 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.8741837472198335,
"density_atomic": 0.09061484598125205,
"volume": 551.7859624276673,
"volume_molar": 6.645865470262967,
"formula_full": "Li4 Si8 Ni10 O28",
"formula_reduced": "Li2Si4Ni5O14",
"formula_anonymous": "A2B4C5D14",
"energy": -362.42327913,
"energy_per_atom": -7.248465582600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.77727913,
"band_gap": 2.5811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.998032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.882000Z",
"spacegroup": 2
},
{
"id": "mp-1221445",
"created_at": "2022-09-04T14:41:54.180909Z",
"structure_string": "Na6 Al6 Ge6 O32\n1.0\n6.487774 -6.551647 0.000000\n6.487774 6.551647 0.000000\n-0.128374 0.000000 9.219480\nNa Al Ge O\n6 6 6 32\ndirect\n0.314153 0.685328 0.313295 Na\n0.685328 0.313295 0.314153 Na\n0.313295 0.314153 0.685328 Na\n0.185328 0.814153 0.813295 Na\n0.813295 0.185328 0.814153 Na\n0.814153 0.813295 0.185328 Na\n0.503243 0.752384 0.997381 Al\n0.997381 0.503243 0.752384 Al\n0.752384 0.997381 0.503243 Al\n0.003243 0.497381 0.252384 Al\n0.252384 0.003243 0.497381 Al\n0.497381 0.252384 0.003243 Al\n0.998928 0.751435 0.503232 Ge\n0.503232 0.998928 0.751435 Ge\n0.751435 0.503232 0.998928 Ge\n0.498928 0.003232 0.251435 Ge\n0.251435 0.498928 0.003232 Ge\n0.003232 0.251435 0.498928 Ge\n0.651923 0.651317 0.939019 O\n0.939019 0.651923 0.651317 O\n0.651317 0.939019 0.651923 O\n0.361238 0.644812 0.068790 O\n0.070224 0.643535 0.361545 O\n0.358140 0.928074 0.356482 O\n0.643535 0.361545 0.070224 O\n0.928074 0.356482 0.358140 O\n0.644812 0.068790 0.361238 O\n0.356482 0.358140 0.928074 O\n0.068790 0.361238 0.644812 O\n0.361545 0.070224 0.643535 O\n0.143535 0.570224 0.861545 O\n0.428074 0.858140 0.856482 O\n0.144812 0.861238 0.568790 O\n0.856482 0.428074 0.858140 O\n0.568790 0.144812 0.861238 O\n0.861545 0.143535 0.570224 O\n0.151923 0.439019 0.151317 O\n0.439019 0.151317 0.151923 O\n0.151317 0.151923 0.439019 O\n0.861238 0.568790 0.144812 O\n0.570224 0.861545 0.143535 O\n0.858140 0.856482 0.428074 O\n0.942153 0.942153 0.942153 O\n0.071550 0.914188 0.071631 O\n0.914188 0.071631 0.071550 O\n0.071631 0.071550 0.914188 O\n0.414188 0.571550 0.571631 O\n0.571631 0.414188 0.571550 O\n0.442153 0.442153 0.442153 O\n0.571550 0.571631 0.414188 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Na-O",
"density": 2.643374965523926,
"density_atomic": 0.06379510835863508,
"volume": 783.7591515468,
"volume_molar": 9.439815865106004,
"formula_full": "Na6 Al6 Ge6 O32",
"formula_reduced": "Na3Al3Ge3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -316.67879514,
"energy_per_atom": -6.3335759028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.69479514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9951057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.354000Z",
"spacegroup": 161
},
{
"id": "mp-695020",
"created_at": "2022-09-04T14:43:12.218137Z",
"structure_string": "Na8 Ga6 Si6 N2 O28\n1.0\n9.226515 0.000000 0.000000\n-0.096324 9.262940 0.000000\n-0.010420 -0.050213 9.406305\nNa Ga Si N O\n8 6 6 2 28\ndirect\n0.805164 0.180964 0.806654 Na\n0.814828 0.802430 0.197783 Na\n0.671561 0.312398 0.318115 Na\n0.707304 0.691773 0.674966 Na\n0.315928 0.317591 0.700028 Na\n0.296623 0.695686 0.294634 Na\n0.190666 0.185533 0.180240 Na\n0.203015 0.803873 0.783088 Na\n0.013806 0.753267 0.457757 Ga\n0.747362 0.488416 0.030685 Ga\n0.504570 0.988739 0.261618 Ga\n0.524416 0.985467 0.790645 Ga\n0.239195 0.493250 0.999847 Ga\n0.002438 0.248883 0.490804 Ga\n0.997438 0.480614 0.254833 Si\n0.739017 0.009816 0.520084 Si\n0.508907 0.732154 0.019785 Si\n0.489330 0.244784 0.011860 Si\n0.230365 0.000996 0.474214 Si\n0.017131 0.509395 0.718218 Si\n0.411709 0.408770 0.469994 N\n0.825549 0.064401 0.087607 N\n0.923933 0.341870 0.337690 O\n0.959554 0.646317 0.628557 O\n0.854272 0.460404 0.789189 O\n0.857762 0.558634 0.179488 O\n0.853812 0.138069 0.565444 O\n0.826387 0.863429 0.454424 O\n0.635306 0.071523 0.392491 O\n0.681673 0.953935 0.675838 O\n0.612638 0.350042 0.083704 O\n0.647739 0.641893 0.954780 O\n0.556981 0.163953 0.869616 O\n0.565459 0.832244 0.154058 O\n0.696305 0.763689 0.434540 O\n0.436777 0.132353 0.136469 O\n0.450848 0.833590 0.891320 O\n0.346867 0.331247 0.949441 O\n0.368488 0.632625 0.068816 O\n0.321013 0.090693 0.604010 O\n0.343737 0.930656 0.361847 O\n0.130042 0.883212 0.557848 O\n0.143238 0.137624 0.407153 O\n0.141683 0.559505 0.836618 O\n0.121167 0.424230 0.141965 O\n0.076495 0.363823 0.637906 O\n0.084504 0.581459 0.371835 O\n0.368330 0.956659 0.674746 O\n0.052568 0.827015 0.270078 O\n0.883104 0.380107 0.925671 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ga",
"Si",
"N",
"O"
],
"chemical_system": "Ga-N-Na-O-Si",
"density": 2.5753031699791085,
"density_atomic": 0.06219627922047695,
"volume": 803.906610277395,
"volume_molar": 9.68247752996987,
"formula_full": "Na8 Ga6 Si6 N2 O28",
"formula_reduced": "Na4Ga3Si3NO14",
"formula_anonymous": "AB3C3D4E14",
"energy": -302.2624243,
"energy_per_atom": -6.045248486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.7544243,
"band_gap": 0.0065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1273964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.535000Z",
"spacegroup": 1
},
{
"id": "mp-1208412",
"created_at": "2022-09-04T14:43:14.381098Z",
"structure_string": "Tm4 Se6 O40\n1.0\n0.000000 -6.849026 0.000000\n-6.252145 3.424513 1.258467\n-0.466775 0.000000 -19.184587\nTm Se O\n4 6 40\ndirect\n0.823766 0.679209 0.603775 Tm\n0.176234 0.320791 0.396225 Tm\n0.144558 0.320791 0.896225 Tm\n0.855442 0.679209 0.103775 Tm\n0.766952 0.588288 0.913528 Se\n0.233048 0.411712 0.086472 Se\n0.178664 0.411712 0.586472 Se\n0.821336 0.588288 0.413528 Se\n0.708254 0.000000 0.750000 Se\n0.291746 0.000000 0.250000 Se\n0.335583 0.599224 0.819412 O\n0.664417 0.400776 0.180588 O\n0.736359 0.400776 0.680588 O\n0.263641 0.599224 0.319412 O\n0.315276 0.678345 0.931957 O\n0.684724 0.321655 0.068043 O\n0.636930 0.321655 0.568043 O\n0.363070 0.678345 0.431957 O\n0.506549 0.398668 0.886334 O\n0.493451 0.601332 0.113666 O\n0.107881 0.601332 0.613666 O\n0.892119 0.398668 0.386334 O\n0.787095 0.721310 0.994875 O\n0.212905 0.278690 0.005125 O\n0.065785 0.278690 0.505125 O\n0.934215 0.721310 0.494875 O\n0.524588 0.919651 0.813276 O\n0.475412 0.080349 0.186724 O\n0.604938 0.080349 0.686724 O\n0.395062 0.919651 0.313276 O\n0.847700 0.753704 0.854719 O\n0.152300 0.246296 0.145281 O\n0.093996 0.246296 0.645281 O\n0.906004 0.753704 0.354719 O\n0.454405 0.537079 0.582131 O\n0.545595 0.462921 0.417869 O\n0.917326 0.462921 0.917869 O\n0.082674 0.537079 0.082131 O\n0.178427 0.011691 0.853471 O\n0.821573 0.988309 0.146529 O\n0.166736 0.988309 0.646529 O\n0.833264 0.011691 0.353471 O\n0.731938 0.938275 0.572547 O\n0.268062 0.061725 0.427453 O\n0.793663 0.061725 0.927453 O\n0.206337 0.938275 0.072547 O\n0.751493 0.802991 0.709668 O\n0.248507 0.197009 0.290332 O\n0.948503 0.197009 0.790332 O\n0.051497 0.802991 0.209668 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tm",
"Se",
"O"
],
"chemical_system": "O-Se-Tm",
"density": 3.599499883891267,
"density_atomic": 0.06056726452994914,
"volume": 825.5284498654571,
"volume_molar": 9.942897052948773,
"formula_full": "Tm4 Se6 O40",
"formula_reduced": "Tm2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -275.49515577,
"energy_per_atom": -5.5099031154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.01515577,
"band_gap": 0.421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9987439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.149000Z",
"spacegroup": 15
},
{
"id": "mp-1200796",
"created_at": "2022-09-04T14:43:12.601617Z",
"structure_string": "Ba6 In4 P8 O32\n1.0\n9.802083 0.000000 0.000000\n0.000000 9.075361 0.000000\n0.000000 3.959689 8.417123\nBa In P O\n6 4 8 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.676471 0.272429 0.053972 Ba\n0.176471 0.727571 0.446028 Ba\n0.323529 0.727571 0.946028 Ba\n0.823529 0.272429 0.553972 Ba\n0.126918 0.258034 0.241524 In\n0.626918 0.741966 0.258476 In\n0.873082 0.741966 0.758476 In\n0.373082 0.258034 0.741524 In\n0.361457 0.029554 0.145232 P\n0.861457 0.970446 0.354768 P\n0.638543 0.970446 0.854768 P\n0.138543 0.029554 0.645232 P\n0.913768 0.584234 0.184721 P\n0.413768 0.415766 0.315279 P\n0.086232 0.415766 0.815279 P\n0.586232 0.584234 0.684721 P\n0.410171 0.180022 0.995554 O\n0.910171 0.819978 0.504446 O\n0.589829 0.819978 0.004446 O\n0.089829 0.180022 0.495554 O\n0.492815 0.941903 0.238438 O\n0.992815 0.058097 0.261562 O\n0.507185 0.058097 0.761562 O\n0.007185 0.941903 0.738438 O\n0.268799 0.912523 0.109555 O\n0.768799 0.087477 0.390445 O\n0.731201 0.087477 0.890445 O\n0.231201 0.912523 0.609555 O\n0.287346 0.078483 0.267688 O\n0.787346 0.921517 0.232312 O\n0.712654 0.921517 0.732312 O\n0.212654 0.078483 0.767688 O\n0.783543 0.565931 0.291438 O\n0.283543 0.434069 0.208562 O\n0.216457 0.434069 0.708562 O\n0.716457 0.565931 0.791438 O\n0.945146 0.404755 0.215387 O\n0.445146 0.595245 0.284613 O\n0.054854 0.595245 0.784613 O\n0.554854 0.404755 0.715387 O\n0.878946 0.692464 0.008656 O\n0.378946 0.307536 0.491344 O\n0.121054 0.307536 0.991344 O\n0.621054 0.692464 0.508656 O\n0.031879 0.664780 0.234425 O\n0.531879 0.335220 0.265575 O\n0.968121 0.335220 0.765575 O\n0.468121 0.664780 0.734425 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"In",
"P",
"O"
],
"chemical_system": "Ba-In-O-P",
"density": 4.530775529321387,
"density_atomic": 0.06677656047811548,
"volume": 748.7657292020361,
"volume_molar": 9.018345235037408,
"formula_full": "Ba6 In4 P8 O32",
"formula_reduced": "Ba3In2(PO4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -370.64767361,
"energy_per_atom": -7.412953472200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.66367361,
"band_gap": 3.7254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.802000Z",
"spacegroup": 14
}
]
}