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=energy_per_atom&page=1708",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1706",
"results": [
{
"id": "mp-1228418",
"created_at": "2022-09-04T14:44:55.868833Z",
"structure_string": "Ba6 Tb4 W2 O18\n1.0\n3.066916 3.053025 -4.324436\n6.152063 -0.000182 8.622364\n6.145823 -6.111443 -0.014889\nBa Tb W O\n6 4 2 18\ndirect\n0.494711 0.491863 0.249666 Ba\n0.174701 0.839817 0.571522 Ba\n0.821814 0.166828 0.922255 Ba\n0.171956 0.841470 0.083667 Ba\n0.844853 0.166505 0.411078 Ba\n0.491965 0.493517 0.761812 Ba\n0.000203 0.504520 0.997817 Tb\n0.666464 0.828813 0.335516 Tb\n0.333333 0.166667 0.666667 Tb\n0.333333 0.166667 0.166667 Tb\n0.996416 0.497762 0.501892 W\n0.670251 0.835571 0.831441 W\n0.543886 0.012093 0.280029 O\n0.172915 0.359260 0.599101 O\n0.860087 0.706909 0.918921 O\n0.122780 0.321241 0.053305 O\n0.806580 0.626424 0.414412 O\n0.493752 0.974073 0.734232 O\n0.284345 0.662828 0.414758 O\n0.957382 0.002600 0.747912 O\n0.645946 0.370393 0.064149 O\n0.647983 0.846079 0.054407 O\n0.297576 0.192941 0.407173 O\n0.985868 0.522561 0.715669 O\n0.382321 0.670506 0.918576 O\n0.020721 0.962940 0.269184 O\n0.709285 0.330733 0.585421 O\n0.018684 0.487254 0.278926 O\n0.680798 0.810773 0.617665 O\n0.369091 0.140392 0.926160 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"W",
"O"
],
"chemical_system": "Ba-O-Tb-W",
"density": 7.2236809313797785,
"density_atomic": 0.06169529565581834,
"volume": 486.26073805306044,
"volume_molar": 9.761102035390062,
"formula_full": "Ba6 Tb4 W2 O18",
"formula_reduced": "Ba3Tb2WO9",
"formula_anonymous": "AB2C3D9",
"energy": -242.83616152,
"energy_per_atom": -8.094538717333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.59416152,
"band_gap": 2.3808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.569000Z",
"spacegroup": 2
},
{
"id": "mp-759094",
"created_at": "2022-09-04T14:43:41.248842Z",
"structure_string": "La24 Ni12 O49\n1.0\n11.063992 -5.526280 0.000154\n5.533319 5.528916 0.000648\n5.533047 0.001731 12.632293\nLa Ni O\n24 12 49\ndirect\n0.123821 0.121164 0.137116 La\n0.214026 0.218585 0.362051 La\n0.119371 0.619948 0.137577 La\n0.117653 0.119636 0.637899 La\n0.122169 0.623721 0.637373 La\n0.455996 0.455873 0.136170 La\n0.547080 0.040855 0.363213 La\n0.209973 0.211053 0.860532 La\n0.212916 0.710794 0.361578 La\n0.541238 0.551490 0.362242 La\n0.210520 0.718080 0.860868 La\n0.550130 0.045720 0.856625 La\n0.452704 0.957165 0.136119 La\n0.785055 0.283588 0.137885 La\n0.459426 0.451046 0.638956 La\n0.789255 0.790765 0.137915 La\n0.452920 0.955314 0.643255 La\n0.781578 0.289780 0.639142 La\n0.882789 0.372184 0.362756 La\n0.545949 0.548178 0.856966 La\n0.882326 0.384603 0.860969 La\n0.877439 0.882909 0.363069 La\n0.780684 0.783177 0.642901 La\n0.880916 0.876366 0.860767 La\n0.998665 0.999647 0.001636 Ni\n0.999599 0.498380 0.002856 Ni\n0.999720 0.999176 0.501737 Ni\n0.999199 0.500054 0.502037 Ni\n0.334800 0.335119 0.996713 Ni\n0.666789 0.167410 0.997896 Ni\n0.331477 0.836063 0.998043 Ni\n0.332429 0.333233 0.502136 Ni\n0.667047 0.169321 0.498519 Ni\n0.332476 0.833912 0.501278 Ni\n0.669137 0.665279 0.999631 Ni\n0.667149 0.664791 0.497545 Ni\n0.052179 0.060894 0.321114 O\n0.002864 0.251302 0.495070 O\n0.166400 0.415594 0.002272 O\n0.274042 0.265094 0.178088 O\n0.060575 0.064038 0.823315 O\n0.069215 0.556582 0.321495 O\n0.164741 0.416078 0.505165 O\n0.329978 0.086406 0.498409 O\n0.498011 0.249690 0.005510 O\n0.333368 0.583333 0.002219 O\n0.004112 0.748762 0.498961 O\n0.160081 0.912055 0.015351 O\n0.055524 0.553452 0.822733 O\n0.383415 0.397584 0.321676 O\n0.281053 0.781705 0.177137 O\n0.277472 0.279749 0.675915 O\n0.605929 0.117169 0.178263 O\n0.500848 0.249418 0.495006 O\n0.333075 0.586143 0.495814 O\n0.168323 0.919727 0.494469 O\n0.831286 0.083617 0.003492 O\n0.503064 0.752673 0.991333 O\n0.000496 0.751351 0.995954 O\n0.336963 0.084196 0.995032 O\n0.607318 0.170849 0.669728 O\n0.265617 0.775395 0.675554 O\n0.601794 0.597174 0.178055 O\n0.390423 0.401627 0.824442 O\n0.734318 0.203676 0.321168 O\n0.399949 0.889365 0.321391 O\n0.664376 0.915259 0.003726 O\n0.999166 0.248239 0.003874 O\n0.497678 0.752267 0.504010 O\n0.674941 0.424744 0.474293 O\n0.832498 0.077373 0.504527 O\n0.829784 0.576346 0.014956 O\n0.340859 0.913652 0.826160 O\n0.726833 0.214077 0.824888 O\n0.717979 0.746904 0.321167 O\n0.944597 0.447794 0.179572 O\n0.614532 0.549315 0.669554 O\n0.662710 0.913202 0.509868 O\n0.579909 0.832993 0.753714 O\n0.666991 0.419567 0.994407 O\n0.835589 0.587513 0.494828 O\n0.938220 0.436693 0.676207 O\n0.937058 0.929488 0.178847 O\n0.771607 0.706888 0.825810 O\n0.952981 0.942911 0.675546 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.9087052026815075,
"density_atomic": 0.07333938116634843,
"volume": 1158.9953262245688,
"volume_molar": 8.211332934948791,
"formula_full": "La24 Ni12 O49",
"formula_reduced": "La24Ni12O49",
"formula_anonymous": "A12B24C49",
"energy": -688.0312357399999,
"energy_per_atom": -8.094485126352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.87623574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0006159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.081000Z",
"spacegroup": 1
},
{
"id": "mp-1019710",
"created_at": "2022-09-04T14:42:26.842329Z",
"structure_string": "Cs4 B20 O32\n1.0\n8.133461 0.000000 0.000000\n0.000000 8.448625 0.000000\n0.000000 0.000000 9.708315\nCs B O\n4 20 32\ndirect\n0.539255 0.210021 0.250000 Cs\n0.039255 0.289979 0.250000 Cs\n0.460745 0.789979 0.750000 Cs\n0.960745 0.710021 0.750000 Cs\n0.087259 0.118323 0.750000 B\n0.587259 0.381677 0.750000 B\n0.912741 0.881677 0.250000 B\n0.412741 0.618323 0.250000 B\n0.273113 0.348153 0.637254 B\n0.773113 0.151847 0.862746 B\n0.726887 0.651847 0.137254 B\n0.226887 0.848153 0.362746 B\n0.726887 0.651847 0.362746 B\n0.226887 0.848153 0.137254 B\n0.273113 0.348153 0.862746 B\n0.773113 0.151847 0.637254 B\n0.244525 0.084787 0.528791 B\n0.744525 0.415213 0.971209 B\n0.755475 0.915213 0.028791 B\n0.255475 0.584787 0.471209 B\n0.755475 0.915213 0.471209 B\n0.255475 0.584787 0.028791 B\n0.244525 0.084787 0.971209 B\n0.744525 0.415213 0.528791 B\n0.346630 0.786950 0.250000 O\n0.846630 0.713050 0.250000 O\n0.653370 0.213050 0.750000 O\n0.153370 0.286950 0.750000 O\n0.315083 0.233472 0.535849 O\n0.815083 0.266528 0.964151 O\n0.684917 0.766528 0.035849 O\n0.184917 0.733472 0.464151 O\n0.684917 0.766528 0.464151 O\n0.184917 0.733472 0.035849 O\n0.315083 0.233472 0.964151 O\n0.815083 0.266528 0.535849 O\n0.138135 0.032109 0.627727 O\n0.638135 0.467891 0.872273 O\n0.861865 0.967891 0.127727 O\n0.361865 0.532109 0.372273 O\n0.861865 0.967891 0.372273 O\n0.361865 0.532109 0.127727 O\n0.138135 0.032109 0.872273 O\n0.638135 0.467891 0.627727 O\n0.096901 0.877185 0.250000 O\n0.596901 0.622815 0.250000 O\n0.903099 0.122815 0.750000 O\n0.403099 0.377185 0.750000 O\n0.286953 0.995962 0.415776 O\n0.786953 0.504038 0.084224 O\n0.713047 0.004038 0.915776 O\n0.213047 0.495962 0.584224 O\n0.713047 0.004038 0.584224 O\n0.213047 0.495962 0.915776 O\n0.286953 0.995962 0.084224 O\n0.786953 0.504038 0.415776 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 3.1358350733995803,
"density_atomic": 0.08394266350410132,
"volume": 667.1220290414531,
"volume_molar": 7.174112076757926,
"formula_full": "Cs4 B20 O32",
"formula_reduced": "CsB5O8",
"formula_anonymous": "AB5C8",
"energy": -453.29092384,
"energy_per_atom": -8.094480782857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.30692384,
"band_gap": 5.8502,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.701000Z",
"spacegroup": 62
},
{
"id": "mp-22361",
"created_at": "2022-09-04T14:42:11.866182Z",
"structure_string": "Ce4 Re4 B16\n1.0\n3.679414 0.000000 0.000000\n0.000000 6.012769 0.000000\n0.000000 0.000000 11.653614\nCe Re B\n4 4 16\ndirect\n0.000000 0.126865 0.150276 Ce\n0.000000 0.873135 0.849724 Ce\n0.000000 0.626865 0.349724 Ce\n0.000000 0.373135 0.650276 Ce\n0.000000 0.135909 0.409020 Re\n0.000000 0.864091 0.590980 Re\n0.000000 0.635909 0.090980 Re\n0.000000 0.364091 0.909020 Re\n0.500000 0.524517 0.809460 B\n0.500000 0.475483 0.190540 B\n0.500000 0.024517 0.690540 B\n0.500000 0.975483 0.309460 B\n0.500000 0.388051 0.046101 B\n0.500000 0.611949 0.953899 B\n0.500000 0.888051 0.453899 B\n0.500000 0.111949 0.546101 B\n0.500000 0.214213 0.815013 B\n0.500000 0.785787 0.184987 B\n0.500000 0.714213 0.684987 B\n0.500000 0.285787 0.315013 B\n0.500000 0.137845 0.968618 B\n0.500000 0.862155 0.031382 B\n0.500000 0.637845 0.531382 B\n0.500000 0.362155 0.468618 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Re",
"B"
],
"chemical_system": "B-Ce-Re",
"density": 9.52112942009456,
"density_atomic": 0.0930888010809427,
"volume": 257.8183382030185,
"volume_molar": 6.46924301319943,
"formula_full": "Ce4 Re4 B16",
"formula_reduced": "CeReB4",
"formula_anonymous": "ABC4",
"energy": -194.26710417,
"energy_per_atom": -8.09446267375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.26710417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.164000Z",
"spacegroup": 55
},
{
"id": "mp-753963",
"created_at": "2022-09-04T14:39:37.921228Z",
"structure_string": "Cr4 O4 F4\n1.0\n-0.000004 4.600519 -0.000003\n-0.533812 -0.000004 5.600672\n5.111051 -0.000005 0.355445\nCr O F\n4 4 4\ndirect\n0.984001 0.148973 0.274524 Cr\n0.484001 0.351027 0.725481 Cr\n0.515989 0.648980 0.274577 Cr\n0.015990 0.851021 0.725415 Cr\n0.776083 0.885421 0.419439 O\n0.723912 0.385421 0.419445 O\n0.276084 0.614579 0.580560 O\n0.223911 0.114580 0.580557 O\n0.241079 0.887502 0.079163 F\n0.258936 0.387485 0.079164 F\n0.741080 0.612497 0.920837 F\n0.758934 0.112515 0.920838 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 4.358846078939407,
"density_atomic": 0.09052215275570648,
"volume": 132.56423576651545,
"volume_molar": 6.652670729398189,
"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
"formula_anonymous": "ABC",
"energy": -97.13345421,
"energy_per_atom": -8.0944545175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.54145421,
"band_gap": 1.2153000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.985000Z",
"spacegroup": 14
},
{
"id": "mp-1222107",
"created_at": "2022-09-04T14:48:23.379187Z",
"structure_string": "Mg2 V6 O16\n1.0\n4.398155 5.291950 0.000000\n-4.398155 5.291950 0.000000\n0.000000 3.902272 6.738926\nMg V O\n2 6 16\ndirect\n0.932556 0.299539 0.703286 Mg\n0.700461 0.067444 0.296714 Mg\n0.377367 0.376294 0.777458 V\n0.623706 0.622633 0.222542 V\n0.821297 0.818987 0.700094 V\n0.181013 0.178703 0.299906 V\n0.284573 0.923548 0.725627 V\n0.076452 0.715427 0.274373 V\n0.807555 0.192445 0.000000 O\n0.191013 0.808987 0.000000 O\n0.997196 0.990817 0.684946 O\n0.009183 0.002804 0.315054 O\n0.240955 0.226788 0.719683 O\n0.773212 0.759045 0.280317 O\n0.945800 0.628381 0.594367 O\n0.606842 0.939102 0.625785 O\n0.060898 0.393158 0.374215 O\n0.371619 0.054200 0.405633 O\n0.313886 0.641364 0.703171 O\n0.635415 0.328338 0.694563 O\n0.671662 0.364585 0.305437 O\n0.358636 0.686114 0.296829 O\n0.707159 0.688458 0.953698 O\n0.311542 0.292841 0.046302 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.2303495017031563,
"density_atomic": 0.07650755016545702,
"volume": 313.69453012280536,
"volume_molar": 7.871302566839974,
"formula_full": "Mg2 V6 O16",
"formula_reduced": "MgV3O8",
"formula_anonymous": "AB3C8",
"energy": -194.26623029,
"energy_per_atom": -8.094426262083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.07423029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8955445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.224000Z",
"spacegroup": 5
},
{
"id": "mp-2509",
"created_at": "2022-09-04T14:48:18.822509Z",
"structure_string": "Th1 Rh3\n1.0\n4.137493 0.000000 0.000000\n0.000000 4.137493 0.000000\n0.000000 0.000000 4.137493\nTh Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Rh"
],
"chemical_system": "Rh-Th",
"density": 12.677612460499219,
"density_atomic": 0.056473951335141714,
"volume": 70.82911511295197,
"volume_molar": 10.663572527911,
"formula_full": "Th1 Rh3",
"formula_reduced": "ThRh3",
"formula_anonymous": "AB3",
"energy": -32.37751324,
"energy_per_atom": -8.09437831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.37751324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.816000Z",
"spacegroup": 221
},
{
"id": "mp-1246090",
"created_at": "2022-09-04T14:43:09.458485Z",
"structure_string": "Zr2 Co8 N8\n1.0\n5.174303 -0.186633 0.284810\n1.719670 4.530489 0.012871\n1.807987 1.805672 7.749766\nZr Co N\n2 8 8\ndirect\n0.654783 0.884840 0.797461 Zr\n0.345217 0.115160 0.202539 Zr\n0.822943 0.604509 0.238217 Co\n0.177057 0.395491 0.761783 Co\n0.871174 0.211187 0.064162 Co\n0.128826 0.788813 0.935838 Co\n0.736402 0.464418 0.589250 Co\n0.263598 0.535582 0.410750 Co\n0.236418 0.961870 0.596387 Co\n0.763582 0.038130 0.403613 Co\n0.973923 0.713889 0.581689 N\n0.026077 0.286111 0.418311 N\n0.761827 0.895618 0.038290 N\n0.238173 0.104382 0.961710 N\n0.401703 0.629969 0.767916 N\n0.598297 0.370031 0.232084 N\n0.539998 0.778370 0.416036 N\n0.460002 0.221630 0.583964 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Co",
"N"
],
"chemical_system": "Co-N-Zr",
"density": 6.96616686165893,
"density_atomic": 0.09858415776402081,
"volume": 182.58511720601487,
"volume_molar": 6.1086293138651095,
"formula_full": "Zr2 Co8 N8",
"formula_reduced": "Zr(CoN)4",
"formula_anonymous": "AB4C4",
"energy": -145.69854961,
"energy_per_atom": -8.09436386722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.81054961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0375032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.159000Z",
"spacegroup": 2
},
{
"id": "mp-1520935",
"created_at": "2022-09-04T14:39:26.075160Z",
"structure_string": "Ba1 Tb1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.238306 -4.238306\n4.238306 -0.000000 -4.238306\n4.238306 -4.238306 -0.000000\nBa Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Sb\n0.763509 0.236491 0.236491 O\n0.236491 0.763509 0.763509 O\n0.763509 0.236491 0.763509 O\n0.236491 0.763509 0.236491 O\n0.763509 0.763509 0.236491 O\n0.236491 0.236491 0.763509 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb-Tb",
"density": 7.262708845554674,
"density_atomic": 0.06567394083608066,
"volume": 152.26739666741747,
"volume_molar": 9.169756958899429,
"formula_full": "Ba1 Tb1 Eu1 Sb1 O6",
"formula_reduced": "BaTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.94288968,
"energy_per_atom": -8.094288967999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.82088968,
"band_gap": 0.4475000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.591000Z",
"spacegroup": 216
},
{
"id": "mp-1193614",
"created_at": "2022-09-04T14:40:36.326242Z",
"structure_string": "Eu12 In4 P12\n1.0\n4.280884 0.000000 0.000000\n0.000000 12.632660 0.000000\n0.000000 0.000000 13.459750\nEu In P\n12 4 12\ndirect\n0.250000 0.273727 0.705142 Eu\n0.250000 0.773727 0.794858 Eu\n0.750000 0.726273 0.294858 Eu\n0.750000 0.226273 0.205142 Eu\n0.250000 0.573529 0.606390 Eu\n0.250000 0.073529 0.893610 Eu\n0.750000 0.426471 0.393610 Eu\n0.750000 0.926471 0.106390 Eu\n0.250000 0.356521 0.995794 Eu\n0.250000 0.856521 0.504206 Eu\n0.750000 0.643479 0.004206 Eu\n0.750000 0.143479 0.495794 Eu\n0.250000 0.549899 0.199861 In\n0.250000 0.049899 0.300139 In\n0.750000 0.450101 0.800139 In\n0.750000 0.950101 0.699861 In\n0.250000 0.595894 0.388666 P\n0.250000 0.095894 0.111334 P\n0.750000 0.404106 0.611334 P\n0.750000 0.904106 0.888666 P\n0.250000 0.745512 0.127933 P\n0.250000 0.245512 0.372067 P\n0.750000 0.254488 0.872067 P\n0.750000 0.754488 0.627933 P\n0.250000 0.050044 0.641049 P\n0.250000 0.550044 0.858951 P\n0.750000 0.949956 0.358951 P\n0.750000 0.449956 0.141049 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"In",
"P"
],
"chemical_system": "Eu-In-P",
"density": 6.05578823728845,
"density_atomic": 0.038467394427836414,
"volume": 727.8891751435646,
"volume_molar": 15.655182394267282,
"formula_full": "Eu12 In4 P12",
"formula_reduced": "Eu3InP3",
"formula_anonymous": "AB3C3",
"energy": -226.63944796,
"energy_per_atom": -8.094265998571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.63944796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9740833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.114000Z",
"spacegroup": 62
},
{
"id": "mp-850980",
"created_at": "2022-09-04T14:44:27.225470Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.228709 0.000000 0.000000\n-0.316616 -7.927365 0.000000\n2.244267 2.437077 9.083207\nLi Mn B O\n4 6 6 18\ndirect\n0.906897 0.689402 0.649803 Li\n0.567423 0.355514 0.985429 Li\n0.090310 0.333335 0.358374 Li\n0.243757 0.006640 0.309048 Li\n0.330396 0.920315 0.840332 Mn\n0.350030 0.755457 0.494817 Mn\n0.021299 0.425649 0.829956 Mn\n0.981816 0.585550 0.166864 Mn\n0.658226 0.243759 0.514471 Mn\n0.680831 0.081391 0.163798 Mn\n0.868914 0.793636 0.931369 B\n0.792386 0.859540 0.391991 B\n0.461226 0.533675 0.727460 B\n0.547763 0.469668 0.285731 B\n0.199820 0.134566 0.604449 B\n0.128852 0.202459 0.058165 B\n0.996474 0.647020 0.974027 O\n0.654973 0.855088 0.989944 O\n0.949222 0.862953 0.834568 O\n0.032317 0.825279 0.346626 O\n0.632524 0.986889 0.344470 O\n0.302371 0.655252 0.668882 O\n0.729440 0.771909 0.484499 O\n0.393310 0.450445 0.821563 O\n0.702590 0.495044 0.686281 O\n0.312764 0.523570 0.337677 O\n0.602351 0.530976 0.177320 O\n0.257317 0.200164 0.496923 O\n0.701143 0.342921 0.340497 O\n0.323972 0.987450 0.640447 O\n0.996794 0.205524 0.673508 O\n0.078953 0.139672 0.170085 O\n0.362323 0.160494 0.010315 O\n0.961427 0.321438 0.000640 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.132537323508159,
"density_atomic": 0.0903059526502397,
"volume": 376.4978830541106,
"volume_molar": 6.668597787040803,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20489402,
"energy_per_atom": -8.094261588823528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.83089402,
"band_gap": 3.4546,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.013000Z",
"spacegroup": 1
},
{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1335149403043365,
"density_atomic": 0.09033413575134537,
"volume": 376.3804205044783,
"volume_molar": 6.666517269370466,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20406539,
"energy_per_atom": -8.09423721735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.83006539,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.326000Z",
"spacegroup": 1
}
]
}