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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12111",
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"results": [
{
"id": "mp-1176803",
"created_at": "2022-09-04T14:39:45.437593Z",
"structure_string": "Li8 Zr7 Fe1 P12 O48\n1.0\n8.917364 0.009510 0.007040\n0.009592 9.067172 0.032417\n0.009850 0.045036 12.601992\nLi Zr Fe P O\n8 7 1 12 48\ndirect\n0.215983 0.722663 0.179388 Li\n0.214668 0.776424 0.820354 Li\n0.285016 0.221857 0.321961 Li\n0.285251 0.279371 0.676747 Li\n0.717562 0.716932 0.324353 Li\n0.716768 0.766667 0.677823 Li\n0.781599 0.222782 0.179669 Li\n0.780370 0.281862 0.812608 Li\n0.247610 0.540016 0.389664 Zr\n0.247396 0.957677 0.611932 Zr\n0.252050 0.043157 0.112518 Zr\n0.251751 0.457616 0.886158 Zr\n0.747853 0.542542 0.112582 Zr\n0.747910 0.956830 0.884884 Zr\n0.753583 0.044357 0.389793 Zr\n0.752165 0.459045 0.612804 Fe\n0.041804 0.253899 0.502838 P\n0.104774 0.396586 0.149662 P\n0.104165 0.103760 0.850301 P\n0.398669 0.604729 0.649156 P\n0.396889 0.894625 0.351255 P\n0.453589 0.750243 0.999624 P\n0.547224 0.249546 0.999447 P\n0.605659 0.106598 0.649764 P\n0.604883 0.396091 0.354238 P\n0.895120 0.602159 0.850806 P\n0.893859 0.896324 0.149355 P\n0.953109 0.749349 0.500841 P\n0.052677 0.645370 0.433765 O\n0.054104 0.859696 0.560806 O\n0.067167 0.892278 0.158572 O\n0.069612 0.608729 0.843954 O\n0.151209 0.164424 0.576562 O\n0.149215 0.332952 0.421405 O\n0.151737 0.434046 0.035049 O\n0.150630 0.065089 0.964827 O\n0.168115 0.242610 0.183092 O\n0.168076 0.257418 0.817490 O\n0.169378 0.517065 0.224139 O\n0.170347 0.983397 0.775877 O\n0.330255 0.016440 0.277931 O\n0.328882 0.483545 0.722633 O\n0.329586 0.757906 0.681141 O\n0.335218 0.740869 0.318090 O\n0.346355 0.569671 0.534228 O\n0.349959 0.928920 0.466331 O\n0.349223 0.832411 0.078604 O\n0.350347 0.667428 0.920972 O\n0.430610 0.103099 0.655363 O\n0.430077 0.393056 0.340835 O\n0.451682 0.140859 0.064807 O\n0.450044 0.358447 0.935740 O\n0.549222 0.641283 0.064196 O\n0.548992 0.859669 0.935470 O\n0.568243 0.609882 0.657969 O\n0.570244 0.893256 0.342660 O\n0.651311 0.332024 0.077850 O\n0.650520 0.166586 0.920672 O\n0.653045 0.069645 0.533406 O\n0.650432 0.432242 0.465593 O\n0.665162 0.239916 0.318103 O\n0.663611 0.256585 0.683863 O\n0.668732 0.513955 0.274325 O\n0.668868 0.979384 0.721469 O\n0.828822 0.016830 0.224320 O\n0.830039 0.482966 0.780146 O\n0.831476 0.742516 0.183202 O\n0.834716 0.758944 0.819226 O\n0.850714 0.571595 0.968309 O\n0.847168 0.934207 0.034872 O\n0.851719 0.669978 0.578781 O\n0.852778 0.836930 0.419548 O\n0.931538 0.107743 0.840766 O\n0.931772 0.391174 0.158635 O\n0.948222 0.144302 0.435815 O\n0.950863 0.358956 0.568066 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Zr",
"density": 3.079478123801107,
"density_atomic": 0.07458858154921605,
"volume": 1018.9227147301715,
"volume_molar": 8.073810541666338,
"formula_full": "Li8 Zr7 Fe1 P12 O48",
"formula_reduced": "Li8Zr7Fe(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -614.6383952,
"energy_per_atom": -8.087347305263158,
"energy_above_hull": null,
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"energy_uncorrected": -579.4063952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2820949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.495000Z",
"spacegroup": 1
},
{
"id": "mp-757792",
"created_at": "2022-09-04T14:39:45.443475Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.267571 0.000000 0.000000\n0.003162 -9.080615 0.000000\n0.239781 -0.000060 -10.211415\nLi Fe B O\n5 8 8 24\ndirect\n0.338833 0.985411 0.155696 Li\n0.656372 0.002335 0.880143 Li\n0.157889 0.505337 0.403467 Li\n0.844668 0.515571 0.662644 Li\n0.837246 0.494516 0.164591 Li\n0.159256 0.827046 0.875025 Fe\n0.833922 0.846033 0.629047 Fe\n0.334894 0.657632 0.127404 Fe\n0.646901 0.679258 0.381397 Fe\n0.347728 0.332560 0.629846 Fe\n0.161208 0.163160 0.379995 Fe\n0.657523 0.336341 0.880662 Fe\n0.838906 0.156636 0.131911 Fe\n0.150636 0.832356 0.374672 B\n0.332468 0.658733 0.632269 B\n0.830277 0.830282 0.118396 B\n0.658024 0.669866 0.877895 B\n0.335438 0.330232 0.131141 B\n0.672801 0.332923 0.372223 B\n0.164915 0.162704 0.882104 B\n0.840856 0.174947 0.638572 B\n0.264270 0.965321 0.347599 O\n0.089690 0.831324 0.082249 O\n0.690686 0.957680 0.108040 O\n0.203445 0.781592 0.684426 O\n0.280636 0.702307 0.340275 O\n0.793272 0.799799 0.852062 O\n0.912964 0.823496 0.431170 O\n0.409050 0.682894 0.923098 O\n0.195104 0.532777 0.605325 O\n0.589668 0.664895 0.603023 O\n0.720568 0.699611 0.162945 O\n0.194881 0.455601 0.142975 O\n0.768398 0.535462 0.859334 O\n0.306429 0.284907 0.844304 O\n0.416306 0.321159 0.410819 O\n0.790236 0.468204 0.366030 O\n0.590127 0.335082 0.083115 O\n0.074675 0.185578 0.570355 O\n0.231921 0.194425 0.169914 O\n0.728349 0.310498 0.680464 O\n0.807350 0.206458 0.335555 O\n0.278534 0.026622 0.886673 O\n0.907394 0.178885 0.917793 O\n0.722854 0.048393 0.669316 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2362826672705225,
"density_atomic": 0.0921299692615038,
"volume": 488.4404104409389,
"volume_molar": 6.53657089899446,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.61727923,
"energy_per_atom": -7.835939538444444,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -318.08127923,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.346000Z",
"spacegroup": 1
},
{
"id": "mp-1233543",
"created_at": "2022-09-04T14:39:45.463171Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.022848 0.390009 -5.563856\n5.386843 -5.474747 0.022864\n-5.740775 -5.840172 1.112449\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.903709 0.410781 0.218047 Rb\n0.258142 0.585286 0.665594 Rb\n0.227275 0.112563 0.264513 Mg\n0.498842 0.502175 0.014586 Nb\n0.478427 0.974827 0.013516 Nb\n0.862765 0.937754 0.620313 Te\n0.006865 0.013672 0.992635 Te\n0.940845 0.981742 0.237343 O\n0.556504 0.283109 0.004601 O\n0.228435 0.938623 0.945565 O\n0.327852 0.402270 0.258549 O\n0.228373 0.310334 0.942807 O\n0.327572 0.924718 0.256890 O\n0.078589 0.051339 0.731206 O\n0.391465 0.696979 0.004299 O\n0.783633 0.081029 0.012895 O\n0.677707 0.651217 0.717599 O\n0.786581 0.719777 0.019784 O\n0.677490 0.037876 0.708887 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 3.6438563711251217,
"density_atomic": 0.0503392015352912,
"volume": 377.43943925450844,
"volume_molar": 11.963123324032207,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -132.48083275,
"energy_per_atom": -6.972675407894736,
"energy_above_hull": null,
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"energy_uncorrected": -124.23683275,
"band_gap": 2.6854,
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"updated_at": "2021-11-28T01:34:25.569000Z",
"spacegroup": 1
},
{
"id": "mp-850732",
"created_at": "2022-09-04T14:39:45.481252Z",
"structure_string": "Sb2 H10 Cl12 O4\n1.0\n7.111539 0.000000 0.000000\n-3.529123 6.174081 0.000000\n-2.182235 -2.860153 12.270093\nSb H Cl O\n2 10 12 4\ndirect\n0.996456 0.248606 0.246763 Sb\n0.001842 0.749693 0.753237 Sb\n0.694579 0.432352 0.083581 H\n0.565881 0.513319 0.150387 H\n0.465247 0.468929 0.995999 H\n0.362932 0.415494 0.849613 H\n0.647243 0.887059 0.577296 H\n0.348771 0.610998 0.916419 H\n0.620190 0.068752 0.649128 H\n0.529046 0.029046 0.500000 H\n0.419624 0.971062 0.350872 H\n0.309763 0.069947 0.422704 H\n0.192569 0.076739 0.675315 Cl\n0.682939 0.588934 0.590961 Cl\n0.073873 0.995497 0.155463 Cl\n0.840034 0.918410 0.844537 Cl\n0.997973 0.091978 0.409039 Cl\n0.401423 0.517254 0.324685 Cl\n0.598307 0.983305 0.172614 Cl\n0.000961 0.411571 0.089020 Cl\n0.165275 0.579972 0.657722 Cl\n0.922250 0.507553 0.342278 Cl\n0.322551 0.911941 0.910980 Cl\n0.810690 0.425693 0.827386 Cl\n0.556415 0.437007 0.079068 O\n0.357939 0.477347 0.920932 O\n0.637417 0.020735 0.578341 O\n0.442394 0.059077 0.421659 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sb",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sb",
"density": 2.2902000848886486,
"density_atomic": 0.05197257779490658,
"volume": 538.7456460307432,
"volume_molar": 11.587150407979538,
"formula_full": "Sb2 H10 Cl12 O4",
"formula_reduced": "SbH5(Cl3O)2",
"formula_anonymous": "AB2C5D6",
"energy": -117.3595005,
"energy_per_atom": -4.191410732142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.614000Z",
"spacegroup": 1
},
{
"id": "mp-1223470",
"created_at": "2022-09-04T14:39:45.606562Z",
"structure_string": "K1 Na7 Al8 Si8 O32\n1.0\n-8.500721 0.000000 0.000000\n0.010586 10.089016 0.000000\n-0.003956 -5.035467 -8.754561\nK Na Al Si O\n1 7 8 8 32\ndirect\n0.741350 0.999449 0.999122 K\n0.244366 0.000643 0.001029 Na\n0.750637 0.003785 0.555799 Na\n0.750359 0.555170 0.001954 Na\n0.751399 0.447446 0.442456 Na\n0.251142 0.006136 0.447730 Na\n0.250513 0.445067 0.001823 Na\n0.250364 0.552213 0.551499 Na\n0.932846 0.090815 0.329787 Al\n0.935757 0.238526 0.906118 Al\n0.935170 0.666802 0.760807 Al\n0.435321 0.906543 0.668140 Al\n0.435089 0.761210 0.093269 Al\n0.433083 0.328508 0.237930 Al\n0.440452 0.329750 0.663035 Al\n0.940891 0.663497 0.333722 Al\n0.047370 0.329409 0.663099 Si\n0.547282 0.663021 0.333686 Si\n0.563529 0.092686 0.330980 Si\n0.561001 0.237973 0.903818 Si\n0.561274 0.666246 0.762283 Si\n0.061368 0.904777 0.666785 Si\n0.062030 0.761918 0.094788 Si\n0.063554 0.329724 0.237185 Si\n0.971617 0.171160 0.525135 O\n0.993955 0.351669 0.828140 O\n0.989357 0.475485 0.646968 O\n0.493140 0.827542 0.477428 O\n0.488946 0.648131 0.172544 O\n0.471071 0.524209 0.352952 O\n0.740069 0.017982 0.305517 O\n0.740173 0.289997 0.969704 O\n0.740072 0.681394 0.709720 O\n0.240558 0.971569 0.681332 O\n0.240569 0.710070 0.026779 O\n0.240446 0.302265 0.283707 O\n0.438067 0.960668 0.217463 O\n0.440670 0.257515 0.039778 O\n0.440107 0.782613 0.743367 O\n0.940444 0.040575 0.779698 O\n0.940171 0.739173 0.959013 O\n0.937748 0.219411 0.260099 O\n0.512016 0.158567 0.508666 O\n0.497707 0.347048 0.837915 O\n0.499743 0.491134 0.652965 O\n0.999205 0.837341 0.491709 O\n0.000915 0.653843 0.162803 O\n0.013343 0.508258 0.348751 O\n0.068696 0.943269 0.225957 O\n0.066871 0.283632 0.057504 O\n0.067047 0.773594 0.716950 O\n0.566602 0.058029 0.771493 O\n0.567351 0.713729 0.942335 O\n0.568805 0.228020 0.286061 O\n0.237222 0.316834 0.648430 O\n0.737150 0.648462 0.331372 O\n",
"nsites": 56,
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"elements": [
"K",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-Na-O-Si",
"density": 2.5489868059074006,
"density_atomic": 0.07458458550749618,
"volume": 750.8253832740236,
"volume_molar": 8.074243114744856,
"formula_full": "K1 Na7 Al8 Si8 O32",
"formula_reduced": "KNa7Al8(SiO4)8",
"formula_anonymous": "AB7C8D8E32",
"energy": -418.28532176,
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"updated_at": "2021-11-28T01:34:26.867000Z",
"spacegroup": 1
},
{
"id": "mp-1233493",
"created_at": "2022-09-04T14:39:45.701557Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.759997 0.146377 1.705407\n2.036303 7.532948 2.355086\n0.067122 0.220784 7.535572\nMg Si O\n1 6 12\ndirect\n0.741967 0.551776 0.252313 Mg\n0.282772 0.329489 0.315996 Si\n0.984759 0.168508 0.177216 Si\n0.666152 0.643318 0.678926 Si\n0.985681 0.830542 0.833214 Si\n0.998293 0.231841 0.752538 Si\n0.029005 0.778090 0.257528 Si\n0.727794 0.423202 0.751668 O\n0.894797 0.051407 0.777871 O\n0.359572 0.701198 0.255436 O\n0.880996 0.987357 0.267798 O\n0.261817 0.254758 0.557356 O\n0.110976 0.201796 0.941489 O\n0.319212 0.741660 0.721456 O\n0.792148 0.738782 0.780072 O\n0.667328 0.326876 0.236452 O\n0.252960 0.151913 0.260702 O\n0.944077 0.754765 0.070059 O\n0.799695 0.677363 0.442269 O\n",
"nsites": 19,
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"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.407589043567274,
"density_atomic": 0.07158789780186038,
"volume": 265.407989107151,
"volume_molar": 8.412232995956895,
"formula_full": "Mg1 Si6 O12",
"formula_reduced": "Mg(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -150.74851303,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:26.177000Z",
"spacegroup": 1
},
{
"id": "mp-1233698",
"created_at": "2022-09-04T14:39:45.710378Z",
"structure_string": "Tb4 Mg1 P4 O16\n1.0\n-0.446854 0.303654 6.344829\n8.012613 -0.018496 -2.061803\n0.073487 6.625421 0.331615\nTb Mg P O\n4 1 4 16\ndirect\n0.377033 0.134153 0.724095 Tb\n0.971199 0.745942 0.944397 Tb\n0.588897 0.891748 0.292072 Tb\n0.008007 0.285375 0.017376 Tb\n0.277500 0.495828 0.455763 Mg\n0.934295 0.212318 0.582701 P\n0.426386 0.711707 0.820538 P\n0.084280 0.790626 0.417503 P\n0.563840 0.321855 0.171330 P\n0.003802 0.323775 0.374320 O\n0.605994 0.729646 0.967602 O\n0.974017 0.694469 0.613085 O\n0.386620 0.309071 0.020686 O\n0.047144 0.033375 0.920117 O\n0.495127 0.688402 0.594542 O\n0.911350 0.813863 0.281207 O\n0.469480 0.344310 0.390295 O\n0.756328 0.040026 0.529814 O\n0.210680 0.561208 0.883182 O\n0.267144 0.963482 0.452054 O\n0.780042 0.466296 0.101599 O\n0.781920 0.282675 0.741642 O\n0.357505 0.875928 0.851564 O\n0.227175 0.691465 0.291024 O\n0.629655 0.152458 0.154084 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.07578470386737851,
"volume": 329.88187225418767,
"volume_molar": 7.946380275548227,
"formula_full": "Tb4 Mg1 P4 O16",
"formula_reduced": "Tb4Mg(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -202.62127264,
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"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 1
},
{
"id": "mp-1233057",
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{
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"structure_string": "Li80 Si16 N48\n1.0\n8.170761 0.000000 0.000000\n-2.711363 7.733805 0.000000\n-2.617100 -3.817809 20.118530\nLi Si N\n80 16 48\ndirect\n0.058088 0.593475 0.920405 Li\n0.120505 0.091533 0.922324 Li\n0.334837 0.794476 0.922014 Li\n0.442615 0.712778 0.829002 Li\n0.407108 0.945386 0.586742 Li\n0.296948 0.576419 0.644010 Li\n0.376425 0.352125 0.906335 Li\n0.501365 0.966913 0.760457 Li\n0.600239 0.632445 0.925035 Li\n0.422066 0.159182 0.823914 Li\n0.731064 0.925845 0.846029 Li\n0.698073 0.119807 0.587409 Li\n0.766828 0.747167 0.753307 Li\n0.586656 0.281801 0.664463 Li\n0.647711 0.438834 0.839120 Li\n0.850916 0.107177 0.687766 Li\n0.772016 0.018202 0.480907 Li\n0.650079 0.903189 0.318098 Li\n0.744359 0.289538 0.253302 Li\n0.703678 0.684117 0.579229 Li\n0.826942 0.324144 0.422624 Li\n0.867458 0.843161 0.928118 Li\n0.080993 0.592652 0.431874 Li\n0.730821 0.240975 0.765443 Li\n0.816743 0.822278 0.401326 Li\n0.800287 0.348668 0.914494 Li\n0.800627 0.568406 0.663620 Li\n0.994449 0.000397 0.756780 Li\n0.908776 0.945145 0.584920 Li\n0.893513 0.655892 0.840313 Li\n0.750154 0.504921 0.495464 Li\n0.032253 0.251658 0.487182 Li\n0.027885 0.475553 0.259763 Li\n0.049596 0.832834 0.668805 Li\n0.949543 0.498311 0.746285 Li\n0.934714 0.180374 0.843640 Li\n0.963318 0.774002 0.493370 Li\n0.913262 0.629325 0.341058 Li\n0.066235 0.047301 0.404810 Li\n0.187545 0.445766 0.357088 Li\n0.106127 0.384074 0.158449 Li\n0.970039 0.236651 0.980889 Li\n0.033806 0.015722 0.243846 Li\n0.149625 0.641316 0.086283 Li\n0.137891 0.711342 0.579052 Li\n0.329353 0.334881 0.429252 Li\n0.224930 0.714599 0.734126 Li\n0.141169 0.887822 0.330432 Li\n0.090802 0.356066 0.680078 Li\n0.333740 0.045729 0.680916 Li\n0.086114 0.830861 0.157765 Li\n0.226085 0.975598 0.495392 Li\n0.237912 0.283984 0.252852 Li\n0.373075 0.597273 0.154226 Li\n0.375305 0.163469 0.334680 Li\n0.305989 0.830571 0.411018 Li\n0.228658 0.221632 0.747981 Li\n0.314205 0.097904 0.172110 Li\n0.235453 0.949218 0.001294 Li\n0.439855 0.410082 0.081722 Li\n0.518761 0.781092 0.011023 Li\n0.260568 0.520369 0.514152 Li\n0.402779 0.907519 0.094826 Li\n0.497032 0.042545 0.250617 Li\n0.662689 0.675433 0.089323 Li\n0.568747 0.060439 0.398222 Li\n0.473661 0.445739 0.591606 Li\n0.655425 0.392637 0.343801 Li\n0.429458 0.680724 0.343489 Li\n0.563446 0.302407 0.162699 Li\n0.454652 0.230634 0.993492 Li\n0.708640 0.485682 0.996472 Li\n0.616160 0.149947 0.070728 Li\n0.578538 0.574118 0.417074 Li\n0.602787 0.857050 0.180231 Li\n0.881888 0.380854 0.064839 Li\n0.975194 0.712127 0.007274 Li\n0.803796 0.765442 0.260033 Li\n0.761622 0.008676 0.006446 Li\n0.904481 0.901935 0.081834 Li\n0.579711 0.067179 0.914136 Si\n0.518467 0.225169 0.503594 Si\n0.481947 0.492159 0.737059 Si\n0.591038 0.831576 0.662925 Si\n0.933059 0.413964 0.579821 Si\n0.848026 0.563356 0.167485 Si\n0.925208 0.180840 0.330109 Si\n0.269857 0.750222 0.244473 Si\n0.173441 0.898559 0.831913 Si\n0.197584 0.183997 0.591009 Si\n0.172309 0.445449 0.828700 Si\n0.158096 0.167452 0.073547 Si\n0.263316 0.503814 0.994641 Si\n0.522729 0.509006 0.253058 Si\n0.511852 0.771115 0.500714 Si\n0.841693 0.114130 0.163405 Si\n0.340610 0.042689 0.903335 N\n0.139869 0.378872 0.910286 N\n0.388443 0.444682 0.812255 N\n0.584551 0.043048 0.673617 N\n0.689528 0.365081 0.574530 N\n0.489524 0.709681 0.726189 N\n0.591805 0.861523 0.919050 N\n0.457105 0.708884 0.582030 N\n0.691310 0.481350 0.746028 N\n0.723632 0.772220 0.498021 N\n0.699722 0.220554 0.986714 N\n0.817118 0.585937 0.920797 N\n0.806399 0.836960 0.667816 N\n0.658922 0.140847 0.843753 N\n0.022716 0.707510 0.236699 N\n0.920342 0.392819 0.337372 N\n0.831192 0.080921 0.393688 N\n0.979807 0.210283 0.582875 N\n0.967856 0.913529 0.839854 N\n0.799187 0.054385 0.244435 N\n0.235304 0.967071 0.758960 N\n0.015304 0.286714 0.765943 N\n0.066106 0.821410 0.414922 N\n0.064364 0.122709 0.153298 N\n0.042678 0.564388 0.653091 N\n0.164892 0.965274 0.591157 N\n0.165151 0.664796 0.829814 N\n0.140446 0.180065 0.332228 N\n0.995718 0.490647 0.509833 N\n0.015733 0.017207 0.007673 N\n0.306553 0.249307 0.521753 N\n0.169782 0.391452 0.063274 N\n0.301611 0.538965 0.242810 N\n0.245236 0.710220 0.005445 N\n0.561254 0.303110 0.431069 N\n0.357101 0.616572 0.436423 N\n0.369538 0.156035 0.083251 N\n0.487780 0.286490 0.251479 N\n0.385820 0.895449 0.317755 N\n0.508882 0.999324 0.500658 N\n0.335317 0.333782 0.665754 N\n0.331944 0.829349 0.174671 N\n0.476038 0.506830 0.000234 N\n0.629807 0.574200 0.180428 N\n0.894460 0.635905 0.094815 N\n0.686996 0.954299 0.100683 N\n0.653632 0.645482 0.324372 N\n0.837434 0.336854 0.164882 N\n",
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],
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{
"id": "mp-741593",
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"structure_string": "Ba4 Y2 Cu4 W2 O17\n1.0\n4.894948 0.377923 3.512657\n0.333936 6.437580 16.621051\n0.758313 0.721514 15.291728\nBa Y Cu W O\n4 2 4 2 17\ndirect\n0.983688 0.972167 0.039342 Ba\n0.018970 0.346409 0.974449 Ba\n0.984460 0.675730 0.987691 Ba\n0.494074 0.176647 0.489726 Ba\n0.564374 0.530355 0.473543 Y\n0.402077 0.776309 0.542421 Y\n0.269447 0.259092 0.226621 Cu\n0.229050 0.574127 0.268619 Cu\n0.241643 0.927153 0.232626 Cu\n0.789845 0.388517 0.775306 Cu\n0.731051 0.096432 0.743913 W\n0.736550 0.764681 0.733104 W\n0.469943 0.109096 0.898428 O\n0.564678 0.124367 0.079664 O\n0.000878 0.496860 0.992314 O\n0.563429 0.411347 0.911304 O\n0.975789 0.130081 0.546280 O\n0.520956 0.024750 0.471898 O\n0.520104 0.539859 0.968162 O\n0.968272 0.842614 0.016942 O\n0.955553 0.328345 0.498342 O\n0.941166 0.438707 0.566834 O\n0.521273 0.703678 0.958623 O\n0.526687 0.815776 0.057331 O\n0.094659 0.568642 0.557412 O\n0.488538 0.313882 0.508893 O\n0.494326 0.675748 0.480030 O\n0.032273 0.947022 0.526569 O\n0.996264 0.837703 0.487214 O\n",
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{
"id": "mp-1076163",
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"structure_string": "Sr16 Ca16 Mn28 Fe4 O80\n1.0\n-0.008200 -0.009132 10.991612\n11.122315 0.002637 -0.008376\n-5.552790 15.878424 -5.504274\nSr Ca Mn Fe O\n16 16 28 4 80\ndirect\n0.309017 0.559749 0.610644 Sr\n0.807055 0.056769 0.608240 Sr\n0.809793 0.558583 0.610965 Sr\n0.195991 0.439735 0.386864 Sr\n0.200271 0.442766 0.892584 Sr\n0.697073 0.439796 0.387189 Sr\n0.697877 0.938465 0.386362 Sr\n0.700974 0.940499 0.893065 Sr\n0.059971 0.299536 0.609620 Sr\n0.060068 0.802061 0.609507 Sr\n0.559432 0.301507 0.610575 Sr\n0.558763 0.801011 0.609413 Sr\n0.446523 0.197280 0.386968 Sr\n0.450127 0.200542 0.890307 Sr\n0.947600 0.196026 0.386518 Sr\n0.949441 0.200126 0.891741 Sr\n0.305276 0.064631 0.106486 Ca\n0.306638 0.057975 0.603343 Ca\n0.307386 0.564129 0.108030 Ca\n0.804000 0.062917 0.105445 Ca\n0.806630 0.562608 0.107822 Ca\n0.201108 0.936818 0.391965 Ca\n0.202339 0.938919 0.897399 Ca\n0.702425 0.440359 0.897786 Ca\n0.055484 0.291959 0.106650 Ca\n0.055598 0.792814 0.106500 Ca\n0.554437 0.293207 0.105628 Ca\n0.554853 0.792084 0.104896 Ca\n0.448823 0.704387 0.392668 Ca\n0.450675 0.707466 0.896527 Ca\n0.950851 0.704873 0.392279 Ca\n0.951801 0.707914 0.898261 Ca\n0.004747 0.998274 0.497797 Mn\n0.002630 0.499879 0.498048 Mn\n0.502259 0.998449 0.497598 Mn\n0.507095 0.501731 0.002626 Mn\n0.502126 0.499267 0.497446 Mn\n0.257768 0.252235 0.003415 Mn\n0.253155 0.247953 0.498142 Mn\n0.257272 0.752394 0.002890 Mn\n0.252605 0.749330 0.496988 Mn\n0.757595 0.253974 0.004859 Mn\n0.752936 0.249272 0.498484 Mn\n0.752764 0.747704 0.496413 Mn\n0.106564 0.088734 0.244713 Mn\n0.116291 0.093539 0.752666 Mn\n0.107670 0.600214 0.246170 Mn\n0.113944 0.603647 0.754896 Mn\n0.605208 0.089680 0.242675 Mn\n0.607748 0.098842 0.749891 Mn\n0.605530 0.594231 0.245545 Mn\n0.612886 0.597606 0.756964 Mn\n0.355487 0.407539 0.245822 Mn\n0.366110 0.406067 0.753939 Mn\n0.352754 0.897749 0.245751 Mn\n0.360059 0.903011 0.753107 Mn\n0.856747 0.408193 0.246686 Mn\n0.861507 0.411469 0.757861 Mn\n0.859896 0.895294 0.243414 Mn\n0.866973 0.900882 0.752977 Mn\n0.008605 0.000910 0.003781 Fe\n0.007107 0.501683 0.003615 Fe\n0.506041 0.001348 0.002946 Fe\n0.756619 0.749256 0.002149 Fe\n0.127938 0.118188 0.492779 O\n0.129940 0.122051 0.994405 O\n0.120813 0.623730 0.489574 O\n0.126477 0.627806 0.993354 O\n0.624322 0.122011 0.493876 O\n0.629507 0.127412 0.997316 O\n0.622055 0.623332 0.491250 O\n0.624185 0.618793 0.991376 O\n0.139210 0.380148 0.015915 O\n0.129798 0.376381 0.503837 O\n0.137013 0.878809 0.011849 O\n0.131679 0.877057 0.500646 O\n0.639608 0.382761 0.015605 O\n0.628896 0.376448 0.502166 O\n0.633240 0.877560 0.013013 O\n0.626101 0.872208 0.499186 O\n0.371152 0.116111 0.491533 O\n0.373083 0.120740 0.992968 O\n0.375521 0.623595 0.491898 O\n0.378120 0.626465 0.993697 O\n0.877018 0.121274 0.495740 O\n0.878249 0.122887 0.997220 O\n0.875548 0.622299 0.491582 O\n0.874551 0.616797 0.990031 O\n0.387871 0.386268 0.015567 O\n0.379100 0.376760 0.503064 O\n0.383275 0.882920 0.013408 O\n0.378500 0.879409 0.504108 O\n0.884465 0.381701 0.013722 O\n0.879099 0.376981 0.502558 O\n0.888451 0.882148 0.014277 O\n0.880664 0.874210 0.500503 O\n0.088207 0.091296 0.134476 O\n0.084976 0.075839 0.638012 O\n0.078450 0.595078 0.132172 O\n0.071734 0.583022 0.637793 O\n0.578705 0.093517 0.132117 O\n0.574014 0.079142 0.634454 O\n0.578369 0.596949 0.134919 O\n0.575573 0.580507 0.641247 O\n0.431794 0.417654 0.359212 O\n0.445141 0.414670 0.868248 O\n0.433376 0.912675 0.360557 O\n0.446666 0.914896 0.869444 O\n0.933285 0.417081 0.359942 O\n0.946457 0.414342 0.870744 O\n0.938308 0.913581 0.358948 O\n0.948303 0.911691 0.869509 O\n0.337403 0.292849 0.137869 O\n0.329230 0.300287 0.639155 O\n0.326861 0.788427 0.133294 O\n0.319742 0.802915 0.637979 O\n0.836029 0.294471 0.137736 O\n0.825657 0.312977 0.642664 O\n0.832623 0.784101 0.132250 O\n0.824453 0.805400 0.637148 O\n0.182081 0.190625 0.358648 O\n0.192786 0.204428 0.864951 O\n0.190995 0.699026 0.360715 O\n0.201543 0.710524 0.870257 O\n0.682970 0.186034 0.357787 O\n0.685869 0.207136 0.865062 O\n0.691474 0.689821 0.359684 O\n0.699026 0.704670 0.869586 O\n0.426938 0.059239 0.239795 O\n0.428131 0.065542 0.743907 O\n0.427628 0.578125 0.248378 O\n0.437857 0.580330 0.760099 O\n0.927544 0.062243 0.238174 O\n0.941668 0.065667 0.750908 O\n0.928717 0.576286 0.248519 O\n0.938323 0.578639 0.762040 O\n0.176226 0.428224 0.239624 O\n0.190350 0.439162 0.752040 O\n0.175404 0.919347 0.247028 O\n0.187110 0.928176 0.760670 O\n0.675153 0.425108 0.239045 O\n0.684861 0.431294 0.760845 O\n0.681163 0.923739 0.238585 O\n0.692378 0.940119 0.753224 O\n",
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"formula_full": "Sr16 Ca16 Mn28 Fe4 O80",
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{
"id": "mp-778045",
"created_at": "2022-09-04T14:39:45.820633Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n6.007312 0.000000 0.000000\n1.923001 9.536398 0.000000\n1.769416 3.857471 8.799061\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.046940 0.465766 0.815317 Li\n0.042910 0.964689 0.311406 Li\n0.456091 0.034320 0.187704 Li\n0.542625 0.466767 0.312259 Li\n0.455088 0.533964 0.687140 Li\n0.544349 0.966287 0.814068 Li\n0.954313 0.035475 0.685480 Li\n0.955952 0.534493 0.188512 Li\n0.314884 0.294602 0.623261 Mn\n0.685893 0.205339 0.877866 Mn\n0.814144 0.794242 0.622934 Mn\n0.182163 0.202746 0.372277 Fe\n0.316833 0.791127 0.122396 Fe\n0.182208 0.707100 0.871751 Fe\n0.817290 0.295940 0.129420 Fe\n0.681073 0.707961 0.368956 Fe\n0.333202 0.368252 0.041655 B\n0.169399 0.130727 0.964861 B\n0.164837 0.634462 0.459775 B\n0.333927 0.867014 0.539183 B\n0.665685 0.132816 0.459641 B\n0.830833 0.368445 0.537091 B\n0.837846 0.866076 0.037568 B\n0.667810 0.631369 0.962208 B\n0.180868 0.011650 0.106622 O\n0.010804 0.247414 0.561173 O\n0.016139 0.743750 0.063738 O\n0.159019 0.365316 0.158492 O\n0.175454 0.518250 0.603247 O\n0.512813 0.247286 0.068429 O\n0.165944 0.864568 0.658870 O\n0.339546 0.134167 0.846506 O\n0.338334 0.638661 0.342627 O\n0.485829 0.253329 0.431637 O\n0.323961 0.486345 0.899178 O\n0.318777 0.986333 0.398230 O\n0.675444 0.016527 0.603345 O\n0.678561 0.512676 0.103970 O\n0.511931 0.745667 0.561194 O\n0.660069 0.365311 0.655131 O\n0.667271 0.865187 0.155713 O\n0.839142 0.133681 0.342987 O\n0.486663 0.752410 0.938433 O\n0.819078 0.486933 0.395416 O\n0.838911 0.635198 0.844984 O\n0.989843 0.252297 0.940121 O\n0.983217 0.754364 0.432172 O\n0.826090 0.982702 0.895052 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.195495311319236,
"density_atomic": 0.0952226695230551,
"volume": 504.08164610821325,
"volume_molar": 6.32427214040868,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.58509814,
"energy_per_atom": -7.762189544583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.81309814,
"band_gap": 3.1249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9898187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.266000Z",
"spacegroup": 1
}
]
}