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=11512",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11510",
"results": [
{
"id": "mp-849269",
"created_at": "2022-09-04T14:43:52.572871Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n-5.217558 0.000000 0.000000\n2.246148 5.446529 0.000000\n-0.018441 -2.349964 -8.863093\nLi Mn B O\n3 4 4 12\ndirect\n0.753482 0.680374 0.685510 Li\n0.253323 0.348053 0.311136 Li\n0.742655 0.315103 0.805314 Li\n0.785689 0.763761 0.372847 Mn\n0.279931 0.754586 0.889770 Mn\n0.732266 0.251288 0.116736 Mn\n0.219277 0.243073 0.622036 Mn\n0.766947 0.735445 0.034708 B\n0.275717 0.743116 0.547815 B\n0.730964 0.260516 0.455020 B\n0.223680 0.256419 0.964371 B\n0.601244 0.877560 0.071201 O\n0.057639 0.830219 0.570240 O\n0.377989 0.711401 0.411252 O\n0.815715 0.620710 0.142900 O\n0.375816 0.678982 0.667972 O\n0.119520 0.266600 0.101692 O\n0.857074 0.695459 0.893986 O\n0.624306 0.322663 0.337660 O\n0.121177 0.327198 0.850388 O\n0.640432 0.298169 0.597703 O\n0.948348 0.175632 0.429338 O\n0.445075 0.175158 0.937405 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1369822239462333,
"density_atomic": 0.09131779657529043,
"volume": 251.86766284966998,
"volume_molar": 6.594706602491024,
"formula_full": "Li3 Mn4 B4 O12",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -185.19794179,
"energy_per_atom": -8.052084425652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.28194179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0023479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.548000Z",
"spacegroup": 1
},
{
"id": "mp-849270",
"created_at": "2022-09-04T14:45:09.075258Z",
"structure_string": "Ti34 N12 O48\n1.0\n7.643430 0.000104 0.000117\n-1.910658 14.523967 -0.002535\n3.821862 -0.001653 10.035794\nTi N O\n34 12 48\ndirect\n0.025804 0.242680 0.070185 Ti\n0.198401 0.907337 0.056841 Ti\n0.013396 0.904953 0.425672 Ti\n0.009374 0.536192 0.750016 Ti\n0.349500 0.573211 0.076125 Ti\n0.156133 0.130563 0.249648 Ti\n0.158304 0.760098 0.576195 Ti\n0.323960 0.797141 0.249984 Ti\n0.175029 0.573235 0.423805 Ti\n0.134932 0.425997 0.943159 Ti\n0.177201 0.202771 0.750351 Ti\n0.346760 0.241566 0.427881 Ti\n0.319937 0.428381 0.574328 Ti\n0.505329 0.907367 0.442901 Ti\n0.524041 0.241555 0.072169 Ti\n0.688953 0.904969 0.074498 Ti\n0.491643 0.466721 0.250047 Ti\n0.487787 0.090627 0.570215 Ti\n0.645614 0.760111 0.576186 Ti\n0.687719 0.573222 0.423814 Ti\n0.659204 0.130585 0.250385 Ti\n0.508772 0.536198 0.749986 Ti\n0.472345 0.760130 0.923832 Ti\n0.307529 0.090654 0.929815 Ti\n0.860988 0.573204 0.076168 Ti\n0.824561 0.797136 0.250014 Ti\n0.828004 0.425966 0.557099 Ti\n0.674130 0.202748 0.749615 Ti\n0.644380 0.428364 0.925502 Ti\n0.841691 0.866612 0.749953 Ti\n0.845547 0.242706 0.429785 Ti\n0.986573 0.091767 0.572119 Ti\n0.809293 0.091779 0.927831 Ti\n0.983834 0.760122 0.923875 Ti\n0.086549 0.845820 0.249750 N\n0.273753 0.521762 0.249979 N\n0.059581 0.811571 0.750021 N\n0.586382 0.845686 0.250058 N\n0.246784 0.487514 0.750250 N\n0.419944 0.179568 0.250012 N\n0.596194 0.811611 0.749967 N\n0.413848 0.155553 0.750035 N\n0.737139 0.521722 0.250033 N\n0.919485 0.177780 0.249965 N\n0.746951 0.487647 0.749942 N\n0.913390 0.153766 0.749988 N\n0.112505 0.548602 0.049313 O\n0.035534 0.362333 0.108975 O\n0.435689 0.874804 0.064484 O\n0.367806 0.698562 0.119717 O\n0.084405 0.207376 0.435629 O\n0.196567 0.032560 0.122882 O\n0.269220 0.208885 0.066770 O\n0.081671 0.458539 0.564556 O\n0.103831 0.634744 0.619747 O\n0.251662 0.874794 0.435444 O\n0.229503 0.698589 0.380253 O\n0.066802 0.031897 0.382436 O\n0.248928 0.125957 0.564371 O\n0.414422 0.538641 0.440405 O\n0.220829 0.784731 0.950687 O\n0.297800 0.971000 0.891025 O\n0.532122 0.364526 0.118920 O\n0.604969 0.538437 0.059362 O\n0.136766 0.300773 0.877118 O\n0.064113 0.124448 0.933230 O\n0.421867 0.785025 0.548826 O\n0.266531 0.301436 0.617564 O\n0.437846 0.970997 0.608900 O\n0.400034 0.364566 0.381149 O\n0.699087 0.031924 0.117587 O\n0.861825 0.698566 0.119724 O\n0.569644 0.032649 0.377153 O\n0.585228 0.208940 0.433297 O\n0.769317 0.207363 0.064355 O\n0.396118 0.458486 0.935568 O\n0.593834 0.634751 0.619778 O\n0.937216 0.874848 0.064432 O\n0.583079 0.458490 0.564498 O\n0.739499 0.698582 0.380222 O\n0.750255 0.874843 0.435502 O\n0.471509 0.634768 0.880276 O\n0.895488 0.362337 0.391100 O\n0.801211 0.968807 0.881080 O\n0.748106 0.124393 0.566703 O\n0.564016 0.125971 0.935645 O\n0.911466 0.548308 0.451174 O\n0.728364 0.794897 0.940638 O\n0.933299 0.968768 0.618851 O\n0.918911 0.794692 0.559595 O\n0.634247 0.301409 0.882413 O\n0.763690 0.300684 0.622847 O\n0.965527 0.634772 0.880283 O\n0.897644 0.458529 0.935516 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.820884560776223,
"density_atomic": 0.08437316417574234,
"volume": 1114.098314532874,
"volume_molar": 7.137507309144384,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.09323094,
"energy_per_atom": -9.500991818510638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.7852309400001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7525406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.067000Z",
"spacegroup": 2
},
{
"id": "mp-849271",
"created_at": "2022-09-04T14:44:05.069910Z",
"structure_string": "Ag4 I4 O12\n1.0\n5.915064 0.000000 0.000000\n0.000000 6.645817 0.000000\n0.000000 0.000000 8.445084\nAg I O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.012139 0.018199 0.250000 I\n0.487861 0.518199 0.250000 I\n0.512139 0.481801 0.750000 I\n0.987861 0.981801 0.750000 I\n0.132917 0.166719 0.085514 O\n0.132917 0.166719 0.414486 O\n0.215003 0.398273 0.750000 O\n0.284997 0.898273 0.750000 O\n0.367083 0.666719 0.085514 O\n0.367083 0.666719 0.414486 O\n0.632917 0.333281 0.914486 O\n0.632917 0.333281 0.585514 O\n0.715003 0.101727 0.250000 O\n0.784997 0.601727 0.250000 O\n0.867083 0.833281 0.585514 O\n0.867083 0.833281 0.914486 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 5.657596324183561,
"density_atomic": 0.06024460977763755,
"volume": 331.9799078095097,
"volume_molar": 9.996148671603455,
"formula_full": "Ag4 I4 O12",
"formula_reduced": "AgIO3",
"formula_anonymous": "ABC3",
"energy": -90.55530907,
"energy_per_atom": -4.527765453500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.31130907,
"band_gap": 1.9765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.180000Z",
"spacegroup": 62
},
{
"id": "mp-849272",
"created_at": "2022-09-04T14:43:56.762529Z",
"structure_string": "Li4 Ni2 P4 H3 O16\n1.0\n4.975920 0.000000 0.000000\n-1.488855 7.415032 0.000000\n-0.255691 -0.306727 8.163238\nLi Ni P H O\n4 2 4 3 16\ndirect\n0.120955 0.686631 0.646514 Li\n0.385708 0.842105 0.130501 Li\n0.603649 0.162373 0.869718 Li\n0.877946 0.314048 0.351572 Li\n0.000751 0.496176 0.002918 Ni\n0.498136 0.001592 0.498563 Ni\n0.100891 0.246353 0.666833 P\n0.375111 0.236962 0.150503 P\n0.623976 0.754975 0.846400 P\n0.896543 0.754520 0.332291 P\n0.415157 0.434809 0.568508 H\n0.582339 0.563202 0.427997 H\n0.950458 0.978007 0.986056 H\n0.123033 0.844990 0.453177 O\n0.985595 0.298349 0.829331 O\n0.151260 0.355728 0.175799 O\n0.222252 0.438320 0.582033 O\n0.394288 0.661191 0.951400 O\n0.514635 0.801293 0.678746 O\n0.247967 0.057393 0.060171 O\n0.345055 0.152887 0.683420 O\n0.652310 0.848069 0.315531 O\n0.752325 0.943697 0.938408 O\n0.482318 0.202679 0.324299 O\n0.610506 0.340028 0.051446 O\n0.777069 0.563104 0.418443 O\n0.854060 0.645167 0.824492 O\n0.009133 0.701895 0.169168 O\n0.875455 0.155362 0.545864 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Ni-O-P",
"density": 2.911277119736954,
"density_atomic": 0.09628289063546064,
"volume": 301.1957764105537,
"volume_molar": 6.2546322822822145,
"formula_full": "Li4 Ni2 P4 H3 O16",
"formula_reduced": "Li4Ni2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy": -194.9056616,
"energy_per_atom": -6.720884882758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.8316616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.027000Z",
"spacegroup": 1
},
{
"id": "mp-849273",
"created_at": "2022-09-04T14:42:42.200962Z",
"structure_string": "Li4 Co4 O8\n1.0\n-2.894017 2.907427 4.119085\n2.894017 -2.907427 4.119085\n2.894017 2.907427 -4.119085\nLi Co O\n4 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.723958 0.746701 0.977257 O\n0.262306 0.750477 0.988171 O\n0.269444 0.746701 0.522743 O\n0.262306 0.274135 0.511829 O\n0.737694 0.725865 0.488171 O\n0.730556 0.253299 0.477257 O\n0.737694 0.249523 0.011829 O\n0.276042 0.253299 0.022743 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.689227731042059,
"density_atomic": 0.11541156766190534,
"volume": 138.63428358300712,
"volume_molar": 5.217969811866412,
"formula_full": "Li4 Co4 O8",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy": -103.16742532,
"energy_per_atom": -6.4479640825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.11942532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.733000Z",
"spacegroup": 227
},
{
"id": "mp-849274",
"created_at": "2022-09-04T14:39:58.667297Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.483251 4.914784 0.000000\n-4.483251 4.914784 0.000000\n0.000000 0.808440 5.217897\nLi Fe O F\n4 4 4 8\ndirect\n0.780047 0.602761 0.677153 Li\n0.602761 0.780047 0.177153 Li\n0.397239 0.219953 0.822847 Li\n0.219953 0.397239 0.322847 Li\n0.927104 0.072896 0.750000 Fe\n0.257846 0.742154 0.750000 Fe\n0.742154 0.257846 0.250000 Fe\n0.072896 0.927104 0.250000 Fe\n0.987818 0.804008 0.608774 O\n0.804008 0.987818 0.108774 O\n0.195992 0.012182 0.891226 O\n0.012182 0.195992 0.391226 O\n0.534594 0.712569 0.855585 F\n0.860362 0.360046 0.890149 F\n0.712569 0.534594 0.355585 F\n0.360046 0.860362 0.390149 F\n0.639954 0.139638 0.609851 F\n0.287431 0.465406 0.644415 F\n0.139638 0.639954 0.109851 F\n0.465406 0.287431 0.144415 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.3733606732047727,
"density_atomic": 0.08697751755830795,
"volume": 229.94447946381558,
"volume_molar": 6.923790111580135,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
"energy": -126.9937999,
"energy_per_atom": -6.349689995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.5257999,
"band_gap": 2.2784,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.011000Z",
"spacegroup": 15
},
{
"id": "mp-849275",
"created_at": "2022-09-04T14:41:21.624495Z",
"structure_string": "Fe10 O9 F11\n1.0\n3.211458 -3.540530 0.000000\n3.211458 3.540530 0.000000\n0.000000 0.000000 15.417042\nFe O F\n10 9 11\ndirect\n0.994685 0.994685 0.698064 Fe\n0.000021 0.000021 0.899748 Fe\n0.000021 0.000021 0.100252 Fe\n0.994685 0.994685 0.301936 Fe\n0.023873 0.023873 0.500000 Fe\n0.499394 0.499394 0.802242 Fe\n0.499394 0.499394 0.197758 Fe\n0.500204 0.500204 0.000000 Fe\n0.488574 0.488574 0.393630 Fe\n0.488574 0.488574 0.606370 Fe\n0.293966 0.293966 0.703085 O\n0.299309 0.299309 0.900664 O\n0.299309 0.299309 0.099336 O\n0.293966 0.293966 0.296915 O\n0.327400 0.327400 0.500000 O\n0.697590 0.697590 0.700604 O\n0.700188 0.700188 0.900375 O\n0.700188 0.700188 0.099625 O\n0.697590 0.697590 0.299396 O\n0.805298 0.190040 0.800158 F\n0.807026 0.192806 0.000000 F\n0.805298 0.190040 0.199842 F\n0.798365 0.201657 0.395608 F\n0.798365 0.201657 0.604392 F\n0.710521 0.710521 0.500000 F\n0.190040 0.805298 0.800158 F\n0.190040 0.805298 0.199842 F\n0.192806 0.807026 0.000000 F\n0.201657 0.798365 0.604392 F\n0.201657 0.798365 0.395608 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.31687454624997,
"density_atomic": 0.08556963475652579,
"volume": 350.59165655387017,
"volume_molar": 7.037707683496608,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.18604577,
"energy_per_atom": -7.072868192333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.36104577,
"band_gap": 0.8964000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0004069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.367000Z",
"spacegroup": 38
},
{
"id": "mp-849276",
"created_at": "2022-09-04T14:39:39.942317Z",
"structure_string": "Co6 O7 F5\n1.0\n3.077021 4.609730 0.000000\n-3.077021 4.609730 0.000000\n0.000000 3.602468 6.768879\nCo O F\n6 7 5\ndirect\n0.334954 0.334954 0.165252 Co\n0.343544 0.343544 0.669609 Co\n0.666486 0.666486 0.345787 Co\n0.654028 0.654028 0.814487 Co\n0.001697 0.001697 0.502448 Co\n0.998532 0.998532 0.998288 Co\n0.637755 0.023036 0.669079 O\n0.973462 0.365297 0.335983 O\n0.561788 0.561788 0.625837 O\n0.023036 0.637755 0.669079 O\n0.365297 0.973462 0.335983 O\n0.689265 0.307061 0.992383 O\n0.307061 0.689265 0.992383 O\n0.436915 0.436915 0.371782 F\n0.105169 0.105169 0.708349 F\n0.770711 0.770711 0.046333 F\n0.225341 0.225341 0.966349 F\n0.904960 0.904960 0.290589 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.847741053041884,
"density_atomic": 0.09373889068335894,
"volume": 192.02275457688407,
"volume_molar": 6.424378095471833,
"formula_full": "Co6 O7 F5",
"formula_reduced": "Co6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -113.93573282,
"energy_per_atom": -6.329762934444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.98873282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0175439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.231000Z",
"spacegroup": 8
},
{
"id": "mp-849277",
"created_at": "2022-09-04T14:42:55.961317Z",
"structure_string": "Li4 Cu2 P6 H4 O20\n1.0\n7.325180 0.000000 0.000000\n2.426500 7.251067 0.000000\n2.298918 2.002152 7.650287\nLi Cu P H O\n4 2 6 4 20\ndirect\n0.320080 0.402131 0.989099 Li\n0.417299 0.664673 0.626598 Li\n0.582701 0.335327 0.373402 Li\n0.679920 0.597869 0.010901 Li\n0.712594 0.937527 0.638576 Cu\n0.287406 0.062473 0.361424 Cu\n0.295553 0.888489 0.914545 P\n0.751634 0.290419 0.718290 P\n0.188115 0.276922 0.670621 P\n0.811885 0.723078 0.329379 P\n0.248366 0.709581 0.281710 P\n0.704447 0.111511 0.085455 P\n0.993428 0.758911 0.836766 H\n0.999750 0.622216 0.734748 H\n0.000250 0.377784 0.265252 H\n0.006572 0.241089 0.163234 H\n0.903173 0.708835 0.803449 O\n0.513191 0.859298 0.881527 O\n0.794242 0.112159 0.882235 O\n0.224585 0.753855 0.860377 O\n0.596170 0.452484 0.780323 O\n0.959614 0.346345 0.651398 O\n0.181053 0.106330 0.845549 O\n0.681521 0.797198 0.482505 O\n0.232394 0.436380 0.709717 O\n0.717587 0.215818 0.582920 O\n0.282413 0.784182 0.417080 O\n0.767606 0.563620 0.290283 O\n0.318479 0.202802 0.517495 O\n0.818947 0.893670 0.154451 O\n0.040386 0.653655 0.348602 O\n0.403830 0.547516 0.219677 O\n0.775415 0.246145 0.139623 O\n0.205758 0.887841 0.117765 O\n0.486809 0.140702 0.118473 O\n0.096827 0.291165 0.196551 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Li-O-P",
"density": 2.7163692571280835,
"density_atomic": 0.08859404963962117,
"volume": 406.34783200947646,
"volume_molar": 6.797455116338613,
"formula_full": "Li4 Cu2 P6 H4 O20",
"formula_reduced": "Li2CuP3(HO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -240.27932292,
"energy_per_atom": -6.674425636666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.53932292,
"band_gap": 1.6397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.418000Z",
"spacegroup": 2
},
{
"id": "mp-849278",
"created_at": "2022-09-04T14:40:54.213836Z",
"structure_string": "Fe1 Ni3 Sn2 P6 O24\n1.0\n7.304610 -4.350026 0.000000\n7.304610 4.350026 0.000000\n4.714092 0.000000 7.075124\nFe Ni Sn P O\n1 3 2 6 24\ndirect\n0.850508 0.850508 0.850508 Fe\n0.147624 0.147624 0.147624 Ni\n0.353359 0.353359 0.353359 Ni\n0.646564 0.646564 0.646564 Ni\n0.001251 0.001251 0.001251 Sn\n0.500321 0.500321 0.500321 Sn\n0.452838 0.749041 0.045884 P\n0.749041 0.045884 0.452838 P\n0.953834 0.546214 0.250675 P\n0.250675 0.953834 0.546214 P\n0.546214 0.250675 0.953834 P\n0.045884 0.452838 0.749041 P\n0.512740 0.321423 0.102718 O\n0.102718 0.512740 0.321423 O\n0.249564 0.904559 0.066643 O\n0.321423 0.102718 0.512740 O\n0.604916 0.824232 0.003602 O\n0.438033 0.596359 0.249903 O\n0.904559 0.066643 0.249564 O\n0.596359 0.249903 0.438033 O\n0.989190 0.397926 0.178094 O\n0.249903 0.438033 0.596359 O\n0.933731 0.752243 0.092915 O\n0.178094 0.989190 0.397926 O\n0.824232 0.003602 0.604916 O\n0.066643 0.249564 0.904559 O\n0.748410 0.568150 0.403055 O\n0.003602 0.604916 0.824232 O\n0.403055 0.748410 0.568150 O\n0.092915 0.933731 0.752243 O\n0.568150 0.403055 0.748410 O\n0.397926 0.178094 0.989190 O\n0.676393 0.897688 0.489398 O\n0.752243 0.092915 0.933731 O\n0.897688 0.489398 0.676393 O\n0.489398 0.676393 0.897688 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P-Sn",
"density": 3.8378161804563846,
"density_atomic": 0.080066263791566,
"volume": 449.62757465138714,
"volume_molar": 7.521445955911282,
"formula_full": "Fe1 Ni3 Sn2 P6 O24",
"formula_reduced": "FeNi3Sn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -264.3390568,
"energy_per_atom": -7.342751577777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.9720568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.331000Z",
"spacegroup": 146
},
{
"id": "mp-849279",
"created_at": "2022-09-04T14:41:24.287382Z",
"structure_string": "Li4 Mn3 O1 F8\n1.0\n1.497205 4.951140 0.000000\n-1.497205 4.951140 0.000000\n0.000000 2.456864 11.406379\nLi Mn O F\n4 3 1 8\ndirect\n0.140474 0.140474 0.451175 Li\n0.768578 0.768578 0.873857 Li\n0.861685 0.861685 0.555671 Li\n0.000063 0.000063 0.997075 Li\n0.557155 0.557155 0.712282 Mn\n0.247918 0.247918 0.119478 Mn\n0.429400 0.429400 0.282026 Mn\n0.875412 0.875412 0.164040 O\n0.631456 0.631456 0.039689 F\n0.093445 0.093445 0.289489 F\n0.124182 0.124182 0.834253 F\n0.192047 0.192047 0.607350 F\n0.803745 0.803745 0.405576 F\n0.899249 0.899249 0.719533 F\n0.374286 0.374286 0.936379 F\n0.500898 0.500898 0.512125 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5405286056948744,
"density_atomic": 0.09461406755419613,
"volume": 169.10804506776964,
"volume_molar": 6.364952819040829,
"formula_full": "Li4 Mn3 O1 F8",
"formula_reduced": "Li4Mn3OF8",
"formula_anonymous": "AB3C4D8",
"energy": -101.30846722,
"energy_per_atom": -6.33177920125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.92146722,
"band_gap": 2.5141,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9988616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.430000Z",
"spacegroup": 8
},
{
"id": "mp-849280",
"created_at": "2022-09-04T14:46:05.724615Z",
"structure_string": "Li3 V2 Cr2 O8\n1.0\n2.848832 -3.013413 4.157980\n-2.861007 2.977670 4.141145\n-3.025155 -2.912727 4.209038\nLi V Cr O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.762302 0.781164 0.971197 O\n0.239895 0.760644 0.479959 O\n0.217565 0.237896 0.521250 O\n0.758015 0.244371 0.983828 O\n0.241985 0.755629 0.016172 O\n0.782435 0.762104 0.478750 O\n0.760105 0.239356 0.520041 O\n0.237698 0.218836 0.028803 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.10054616190682,
"density_atomic": 0.10443131809788832,
"volume": 143.6350730145894,
"volume_molar": 5.766604185111567,
"formula_full": "Li3 V2 Cr2 O8",
"formula_reduced": "Li3V2Cr2O8",
"formula_anonymous": "A2B2C3D8",
"energy": -118.64189086,
"energy_per_atom": -7.909459390666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.74789086,
"band_gap": 0.4900000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.090000Z",
"spacegroup": 12
}
]
}