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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12193",
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"results": [
{
"id": "mp-1174420",
"created_at": "2022-09-04T14:48:09.055957Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.446610 4.899637 0.000000\n-1.446610 4.899637 0.000000\n0.000000 1.653574 10.154419\nLi Mn Co O\n5 2 1 8\ndirect\n0.247053 0.247053 0.129513 Li\n0.747304 0.747304 0.393161 Li\n0.261697 0.261697 0.618276 Li\n0.752584 0.752584 0.861150 Li\n0.996870 0.996870 0.500687 Li\n0.997980 0.997980 0.999103 Mn\n0.495078 0.495078 0.258986 Mn\n0.511603 0.511603 0.722531 Co\n0.383818 0.383818 0.954407 O\n0.890427 0.890427 0.184600 O\n0.383275 0.383275 0.416354 O\n0.882747 0.882747 0.693960 O\n0.109981 0.109981 0.300379 O\n0.627244 0.627244 0.570340 O\n0.106498 0.106498 0.831561 O\n0.605842 0.605842 0.064992 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8242353564442926,
"density_atomic": 0.11115257772529799,
"volume": 143.9462793165475,
"volume_molar": 5.417904724515785,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -105.61916666,
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"energy_uncorrected": -95.14916666,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:26.117000Z",
"spacegroup": 8
},
{
"id": "mp-758657",
"created_at": "2022-09-04T14:48:09.069123Z",
"structure_string": "Li4 Mn2 F12\n1.0\n6.277719 2.640036 0.000000\n-6.277719 2.640036 0.000000\n0.000000 1.058224 7.681107\nLi Mn F\n4 2 12\ndirect\n0.266878 0.714327 0.552506 Li\n0.285673 0.733122 0.947494 Li\n0.714327 0.266878 0.052506 Li\n0.733122 0.285673 0.447494 Li\n0.129080 0.870920 0.250000 Mn\n0.870920 0.129080 0.750000 Mn\n0.251935 0.182094 0.313947 F\n0.019453 0.539810 0.178245 F\n0.963118 0.672205 0.471549 F\n0.327795 0.036882 0.028451 F\n0.460190 0.980547 0.321755 F\n0.817906 0.748065 0.186053 F\n0.182094 0.251935 0.813947 F\n0.539810 0.019453 0.678245 F\n0.672205 0.963118 0.971549 F\n0.036882 0.327795 0.528451 F\n0.980547 0.460190 0.821755 F\n0.748065 0.817906 0.686053 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.3845949107335187,
"density_atomic": 0.07069797480270042,
"volume": 254.60418138190377,
"volume_molar": 8.518123435368867,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -98.80539135,
"energy_per_atom": -5.489188408333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.92539135,
"band_gap": 2.6308,
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"is_magnetic": true,
"total_magnetization": 6.0020541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.127000Z",
"spacegroup": 15
},
{
"id": "mp-1226928",
"created_at": "2022-09-04T14:48:11.385627Z",
"structure_string": "Cd1 Cu1 P2 O7\n1.0\n4.357922 3.473305 0.000000\n-4.357922 3.473305 0.000000\n0.000000 1.323885 4.424053\nCd Cu P O\n1 1 2 7\ndirect\n0.692390 0.307610 0.500000 Cd\n0.309723 0.690277 0.500000 Cu\n0.211044 0.198315 0.090434 P\n0.801685 0.788956 0.909566 P\n0.080050 0.345377 0.282136 O\n0.654623 0.919950 0.717864 O\n0.012610 0.987390 0.000000 O\n0.370652 0.052375 0.258091 O\n0.947625 0.629348 0.741909 O\n0.364609 0.379610 0.787015 O\n0.620390 0.635391 0.212985 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cd",
"Cu",
"P",
"O"
],
"chemical_system": "Cd-Cu-O-P",
"density": 4.3383116887773365,
"density_atomic": 0.08213343645134463,
"volume": 133.92840328209493,
"volume_molar": 7.332142693880197,
"formula_full": "Cd1 Cu1 P2 O7",
"formula_reduced": "CdCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -74.073099,
"energy_per_atom": -6.733918090909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.264099,
"band_gap": 0.0359000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.985000Z",
"spacegroup": 5
},
{
"id": "mp-1099765",
"created_at": "2022-09-04T14:48:11.387299Z",
"structure_string": "Eu4 Cu4 O10\n1.0\n-2.669993 2.772566 7.796251\n2.669993 -2.772566 7.796251\n2.669993 2.772566 -7.796251\nEu Cu O\n4 4 10\ndirect\n0.904683 0.390672 0.519359 Eu\n0.095317 0.614675 0.485989 Eu\n0.371314 0.890672 0.485989 Eu\n0.628686 0.114675 0.519359 Eu\n0.000000 0.009598 0.009598 Cu\n0.500000 0.509598 0.009598 Cu\n0.702996 0.720417 0.923413 Cu\n0.297004 0.220417 0.017421 Cu\n0.265233 0.269449 0.510698 O\n0.734767 0.245465 0.004217 O\n0.258751 0.769449 0.004217 O\n0.741249 0.745465 0.510698 O\n0.924932 0.896168 0.094362 O\n0.075068 0.169429 0.971236 O\n0.301807 0.396168 0.971236 O\n0.698193 0.669429 0.094362 O\n0.645497 0.348124 0.493622 O\n0.354503 0.848124 0.702627 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Cu",
"O"
],
"chemical_system": "Cu-Eu-O",
"density": 7.351511164912234,
"density_atomic": 0.07797128382069718,
"volume": 230.85422116933222,
"volume_molar": 7.723536749566058,
"formula_full": "Eu4 Cu4 O10",
"formula_reduced": "Eu2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -144.96853169000002,
"energy_per_atom": -8.053807316111111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -138.09853169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.5082811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.744000Z",
"spacegroup": 46
},
{
"id": "mp-1045984",
"created_at": "2022-09-04T14:48:13.646675Z",
"structure_string": "Sr2 Mn2 Al1 Tl1 O7\n1.0\n3.701470 0.000000 0.000000\n0.000000 3.701470 0.000000\n0.000000 0.000000 13.410298\nSr Mn Al Tl O\n2 2 1 1 7\ndirect\n0.000000 0.000000 0.812393 Sr\n0.000000 0.000000 0.187607 Sr\n0.500000 0.500000 0.635856 Mn\n0.500000 0.500000 0.364144 Mn\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.590281 O\n0.500000 0.000000 0.590281 O\n0.000000 0.500000 0.409719 O\n0.500000 0.000000 0.409719 O\n0.500000 0.500000 0.790349 O\n0.500000 0.500000 0.209651 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Mn-O-Sr-Tl",
"density": 5.680040106222014,
"density_atomic": 0.07075488931654253,
"volume": 183.73288581995695,
"volume_molar": 8.51127154345222,
"formula_full": "Sr2 Mn2 Al1 Tl1 O7",
"formula_reduced": "Sr2Mn2AlTlO7",
"formula_anonymous": "ABC2D2E7",
"energy": -91.42593821,
"energy_per_atom": -7.032764477692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -83.28093821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3450891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:05.945000Z",
"spacegroup": 123
},
{
"id": "mp-1184373",
"created_at": "2022-09-04T14:48:13.635578Z",
"structure_string": "Fe6 S2\n1.0\n2.583578 -4.474888 0.000000\n2.583578 4.474888 0.000000\n0.000000 0.000000 4.254747\nFe S\n6 2\ndirect\n0.161770 0.323539 0.250000 Fe\n0.676461 0.838230 0.250000 Fe\n0.161770 0.838230 0.250000 Fe\n0.838230 0.676461 0.750000 Fe\n0.323539 0.161770 0.750000 Fe\n0.838230 0.161770 0.750000 Fe\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 6.738017675766112,
"density_atomic": 0.08131721623417677,
"volume": 98.38015085220889,
"volume_molar": 7.405738955275448,
"formula_full": "Fe6 S2",
"formula_reduced": "Fe3S",
"formula_anonymous": "AB3",
"energy": -58.96484147,
"energy_per_atom": -7.37060518375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.95884147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.5869201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.124000Z",
"spacegroup": 194
},
{
"id": "mp-1200199",
"created_at": "2022-09-04T14:48:09.027592Z",
"structure_string": "K4 Be4 Ni2 O12 F16\n1.0\n-0.089726 0.002583 6.514760\n7.797885 -0.005371 -2.516205\n-0.007510 11.145764 0.002596\nK Be Ni O F\n4 4 2 12 16\ndirect\n0.367053 0.617955 0.151426 K\n0.632626 0.882072 0.651433 K\n0.632939 0.382075 0.848564 K\n0.367354 0.117964 0.348546 K\n0.252529 0.578915 0.848266 Be\n0.748106 0.921153 0.348094 Be\n0.747551 0.421156 0.151719 Be\n0.251963 0.078926 0.651905 Be\n0.999946 0.500012 0.500077 Ni\n0.000040 0.000058 0.999973 Ni\n0.015796 0.325029 0.403280 O\n0.984232 0.174966 0.903747 O\n0.984190 0.674676 0.596551 O\n0.015744 0.825030 0.096265 O\n0.097225 0.642336 0.371575 O\n0.902731 0.857828 0.871127 O\n0.902525 0.357387 0.628636 O\n0.097241 0.142274 0.128844 O\n0.230143 0.460751 0.583149 O\n0.770046 0.039113 0.083157 O\n0.770277 0.539244 0.416952 O\n0.229985 0.960944 0.916791 O\n0.436774 0.591882 0.758428 F\n0.563466 0.908176 0.258393 F\n0.563194 0.408157 0.241587 F\n0.436462 0.091825 0.741592 F\n0.029635 0.565763 0.786546 F\n0.970277 0.933899 0.286545 F\n0.970329 0.434285 0.213441 F\n0.029683 0.066119 0.713415 F\n0.330918 0.738248 0.936308 F\n0.668815 0.761780 0.436155 F\n0.669030 0.261782 0.063686 F\n0.331181 0.238227 0.563855 F\n0.231743 0.421192 0.937145 F\n0.768814 0.078981 0.437248 F\n0.768257 0.578838 0.062844 F\n0.231179 0.920984 0.562733 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Be",
"Ni",
"O",
"F"
],
"chemical_system": "Be-F-K-Ni-O",
"density": 2.3736882513952158,
"density_atomic": 0.06741135913794187,
"volume": 563.7032168753892,
"volume_molar": 8.933421365495795,
"formula_full": "K4 Be4 Ni2 O12 F16",
"formula_reduced": "K2Be2Ni(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -180.27796744,
"energy_per_atom": -4.744157037894737,
"energy_above_hull": null,
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"energy_uncorrected": -159.55996744,
"band_gap": 0.5479000000000003,
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"total_magnetization": 19.9991986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.669000Z",
"spacegroup": 14
},
{
"id": "mp-1246731",
"created_at": "2022-09-04T14:48:09.057200Z",
"structure_string": "Sr6 Co2 N6\n1.0\n7.591787 -0.002088 0.000000\n-3.797702 6.575198 0.000000\n0.000000 0.000000 5.277654\nSr Co N\n6 2 6\ndirect\n0.916274 0.638012 0.250000 Sr\n0.721906 0.083853 0.250000 Sr\n0.361897 0.278284 0.250000 Sr\n0.083726 0.361988 0.750000 Sr\n0.278094 0.916147 0.750000 Sr\n0.638103 0.721716 0.750000 Sr\n0.666685 0.333352 0.750000 Co\n0.333315 0.666648 0.250000 Co\n0.885686 0.576750 0.750000 N\n0.691059 0.114186 0.750000 N\n0.423234 0.309066 0.750000 N\n0.114314 0.423250 0.250000 N\n0.308941 0.885814 0.250000 N\n0.576766 0.690934 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Co",
"N"
],
"chemical_system": "Co-N-Sr",
"density": 4.587043819574314,
"density_atomic": 0.05314999962911617,
"volume": 263.40545809393836,
"volume_molar": 11.330462468528415,
"formula_full": "Sr6 Co2 N6",
"formula_reduced": "Sr3CoN3",
"formula_anonymous": "AB3C3",
"energy": -83.76180162,
"energy_per_atom": -5.98298583,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.251000Z",
"spacegroup": 176
},
{
"id": "mp-1245327",
"created_at": "2022-09-04T14:48:09.059642Z",
"structure_string": "Cr32 O48\n1.0\n10.045989 0.364719 -0.393689\n0.346060 10.309521 -0.757160\n-0.384967 -0.735475 10.095292\nCr O\n32 48\ndirect\n0.214661 0.555304 0.098056 Cr\n0.683751 0.917306 0.645481 Cr\n0.289502 0.444724 0.801407 Cr\n0.800282 0.156602 0.747349 Cr\n0.742634 0.316185 0.400645 Cr\n0.834470 0.605247 0.863134 Cr\n0.121085 0.822156 0.125281 Cr\n0.842973 0.576134 0.517763 Cr\n0.281181 0.877520 0.872163 Cr\n0.688717 0.793285 0.365757 Cr\n0.034545 0.725051 0.384636 Cr\n0.068136 0.636649 0.721304 Cr\n0.492076 0.075053 0.400301 Cr\n0.566621 0.904735 0.886508 Cr\n0.761433 0.337700 0.029657 Cr\n0.433091 0.121373 0.742343 Cr\n0.306385 0.528814 0.544679 Cr\n0.391186 0.313568 0.296757 Cr\n0.296549 0.313955 0.004068 Cr\n0.321550 0.805847 0.582805 Cr\n0.622126 0.402027 0.697483 Cr\n0.046416 0.023587 0.619999 Cr\n0.595135 0.665993 0.644049 Cr\n0.645996 0.109365 0.171975 Cr\n0.344071 0.070912 0.110597 Cr\n0.003018 0.338060 0.602094 Cr\n0.172475 0.044715 0.404187 Cr\n0.851329 0.860500 0.975053 Cr\n0.385639 0.665455 0.324935 Cr\n0.856156 0.588187 0.143107 Cr\n0.559923 0.539408 0.969849 Cr\n0.051431 0.149297 0.906840 Cr\n0.222465 0.693786 0.437547 O\n0.679649 0.502442 0.122624 O\n0.618564 0.358852 0.888729 O\n0.913085 0.518475 0.695687 O\n0.433850 0.238110 0.119506 O\n0.439648 0.144543 0.570020 O\n0.747300 0.266711 0.623401 O\n0.188160 0.179562 0.042175 O\n0.645440 0.572215 0.807186 O\n0.047393 0.651226 0.181223 O\n0.160834 0.457766 0.638573 O\n0.992892 0.688786 0.557790 O\n0.150371 0.439982 0.936589 O\n0.244345 0.725169 0.728047 O\n0.243568 0.984462 0.573486 O\n0.636253 0.961276 0.460643 O\n0.778304 0.711249 0.030819 O\n0.315452 0.261044 0.817938 O\n0.404015 0.025064 0.913344 O\n0.991383 0.721219 0.886666 O\n0.508607 0.005008 0.206552 O\n0.842117 0.665423 0.332598 O\n0.714853 0.742531 0.541277 O\n0.565568 0.228011 0.350672 O\n0.114999 0.982973 0.807810 O\n0.313822 0.480123 0.257948 O\n0.444784 0.649134 0.517301 O\n0.916610 0.405358 0.444765 O\n0.499501 0.857844 0.688479 O\n0.628132 0.072852 0.772593 O\n0.859540 0.175104 0.928264 O\n0.758897 0.249775 0.192777 O\n0.690446 0.977068 0.022771 O\n0.730411 0.812697 0.803462 O\n0.037887 0.913935 0.428518 O\n0.305387 0.139913 0.314128 O\n0.050863 0.165426 0.493475 O\n0.465450 0.781371 0.925329 O\n0.877699 0.465462 0.976756 O\n0.855114 0.000858 0.657466 O\n0.380918 0.487424 0.992479 O\n0.284215 0.716897 0.169994 O\n0.963153 0.915437 0.127504 O\n0.993292 0.202155 0.733510 O\n0.666357 0.494510 0.544097 O\n0.537666 0.731142 0.281686 O\n0.428790 0.453081 0.681232 O\n0.234416 0.922780 0.053415 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.892824894478775,
"density_atomic": 0.07712046114979887,
"volume": 1037.3381954317922,
"volume_molar": 7.808745785768303,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -698.8272979899999,
"energy_per_atom": -8.735341224874999,
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"energy_uncorrected": -601.88329799,
"band_gap": 0.3509000000000002,
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"updated_at": "2021-11-28T01:38:33.566000Z",
"spacegroup": 1
},
{
"id": "mp-1577040",
"created_at": "2022-09-04T14:48:13.125556Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n2.453007 5.839297 -0.079184\n0.484632 -0.954802 7.441774\n6.479140 -0.136686 0.715526\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399195 0.104197 0.169847 Li\n0.600714 0.895731 0.830314 Li\n0.270927 0.300447 0.708113 Mn\n0.729158 0.700237 0.291959 Mn\n0.247475 0.682690 0.326787 P\n0.752517 0.317231 0.673190 P\n0.880656 0.139443 0.281177 P\n0.119376 0.860572 0.718756 P\n0.204202 0.697300 0.975995 H\n0.795781 0.302610 0.023958 H\n0.079559 0.633364 0.215039 O\n0.920455 0.366539 0.784915 O\n0.117496 0.172473 0.090213 O\n0.882453 0.827468 0.909773 O\n0.441114 0.845296 0.179916 O\n0.558878 0.154622 0.820134 O\n0.359154 0.524796 0.398823 O\n0.640908 0.475181 0.601136 O\n0.705019 0.231826 0.194712 O\n0.294968 0.768090 0.805244 O\n0.083142 0.744083 0.546291 O\n0.916856 0.255836 0.453696 O\n0.227522 0.056918 0.586533 O\n0.772473 0.943048 0.413481 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.810457062920007,
"density_atomic": 0.08575744266933014,
"volume": 279.85909156061206,
"volume_molar": 7.022295176432224,
"formula_full": "Li2 Mn2 P4 H2 O14",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -178.31903654,
"energy_per_atom": -7.429959855833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.36503654,
"band_gap": 4.751,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.825000Z",
"spacegroup": 2
},
{
"id": "mp-1096142",
"created_at": "2022-09-04T14:48:09.203223Z",
"structure_string": "La2 Hg1 Ir1\n1.0\n-5.661446 6.233446 9.264917\n5.661446 -6.233446 9.264917\n5.661446 6.233446 -9.264917\nLa Hg Ir\n2 1 1\ndirect\n0.000000 0.214596 0.214596 La\n0.000000 0.785404 0.785404 La\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Ir"
],
"chemical_system": "Hg-Ir-La",
"density": 0.85146572304556,
"density_atomic": 0.0030584606419968687,
"volume": 1307.8474658377165,
"volume_molar": 196.9010382971005,
"formula_full": "La2 Hg1 Ir1",
"formula_reduced": "La2HgIr",
"formula_anonymous": "ABC2",
"energy": -13.4428451,
"energy_per_atom": -3.360711275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.4428451,
"band_gap": 0.0405999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.509000Z",
"spacegroup": 71
},
{
"id": "mp-26316",
"created_at": "2022-09-04T14:48:13.176579Z",
"structure_string": "Cr4 P6 O24\n1.0\n7.569365 -4.285190 0.000000\n7.569365 4.285190 0.000000\n5.143421 0.000000 7.014510\nCr P O\n4 6 24\ndirect\n0.639326 0.639326 0.639326 Cr\n0.139326 0.139326 0.139326 Cr\n0.360674 0.360674 0.360674 Cr\n0.860674 0.860674 0.860674 Cr\n0.250000 0.964770 0.535230 P\n0.464770 0.750000 0.035230 P\n0.964770 0.535230 0.250000 P\n0.535230 0.250000 0.964770 P\n0.035230 0.464770 0.750000 P\n0.750000 0.035230 0.464770 P\n0.865526 0.494995 0.710081 O\n0.365526 0.210081 0.994995 O\n0.581562 0.221667 0.435232 O\n0.081562 0.935232 0.721667 O\n0.710081 0.865526 0.494995 O\n0.210081 0.994995 0.365526 O\n0.435232 0.581562 0.221667 O\n0.935232 0.721667 0.081562 O\n0.494995 0.710081 0.865526 O\n0.721667 0.081562 0.935232 O\n0.278333 0.918438 0.064768 O\n0.994995 0.365526 0.210081 O\n0.221667 0.435232 0.581562 O\n0.778333 0.564768 0.418438 O\n0.505005 0.289919 0.134474 O\n0.005005 0.634474 0.789919 O\n0.564768 0.418438 0.778333 O\n0.064768 0.278333 0.918438 O\n0.289919 0.134474 0.505005 O\n0.789919 0.005005 0.634474 O\n0.418438 0.778333 0.564768 O\n0.918438 0.064768 0.278333 O\n0.134474 0.505005 0.289919 O\n0.634474 0.789919 0.005005 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.838358126076314,
"density_atomic": 0.07471745181904367,
"volume": 455.0476384331702,
"volume_molar": 8.05988509161805,
"formula_full": "Cr4 P6 O24",
"formula_reduced": "Cr2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -268.51333916,
"energy_per_atom": -7.897451151764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.02933916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.659000Z",
"spacegroup": 167
}
]
}