{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=100","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=98","results":[{"id":"mp-866047","created_at":"2022-09-04T14:43:34.466447Z","structure_string":"Na1 Eu1 Tl2\n1.0\n0.000000 3.919430 3.919430\n3.919430 0.000000 3.919430\n3.919430 3.919430 0.000000\nNa Eu Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Eu\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n","nsites":4,"nelements":3,"elements":["Na","Eu","Tl"],"chemical_system":"Eu-Na-Tl","density":8.049246231761863,"density_atomic":0.03321706514789725,"volume":120.42003055327763,"volume_molar":18.129659357883465,"formula_full":"Na1 Eu1 Tl2","formula_reduced":"NaEuTl2","formula_anonymous":"ABC2","energy":-17.45664347,"energy_per_atom":-4.3641608675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.45664347,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.0174463,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.382000Z","spacegroup":225},{"id":"mp-1208336","created_at":"2022-09-04T14:43:23.847696Z","structure_string":"Tb4 Co4 B16\n1.0\n3.404796 0.000000 0.000000\n0.000000 5.913184 0.000000\n0.000000 0.000000 11.443756\nTb Co B\n4 4 16\ndirect\n0.500000 0.372720 0.149946 Tb\n0.500000 0.627280 0.850054 Tb\n0.500000 0.127280 0.649946 Tb\n0.500000 0.872720 0.350054 Tb\n0.500000 0.365452 0.410869 Co\n0.500000 0.634548 0.589131 Co\n0.500000 0.134548 0.910869 Co\n0.500000 0.865452 0.089131 Co\n0.000000 0.110989 0.045816 B\n0.000000 0.889011 0.954184 B\n0.000000 0.389011 0.545816 B\n0.000000 0.610989 0.454184 B\n0.000000 0.139615 0.467559 B\n0.000000 0.860385 0.532441 B\n0.000000 0.360385 0.967559 B\n0.000000 0.639615 0.032441 B\n0.000000 0.023066 0.190452 B\n0.000000 0.976934 0.809548 B\n0.000000 0.476934 0.690452 B\n0.000000 0.523066 0.309548 B\n0.000000 0.219247 0.315506 B\n0.000000 0.780753 0.684494 B\n0.000000 0.280753 0.815506 B\n0.000000 0.719247 0.184494 B\n","nsites":24,"nelements":3,"elements":["Tb","Co","B"],"chemical_system":"B-Co-Tb","density":7.52729809489246,"density_atomic":0.10416700155623715,"volume":230.3992592802338,"volume_molar":5.7812365432721,"formula_full":"Tb4 Co4 B16","formula_reduced":"TbCoB4","formula_anonymous":"ABC4","energy":-167.72268446,"energy_per_atom":-6.988445185833334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.72268446,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002461,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.565000Z","spacegroup":55},{"id":"mp-1226216","created_at":"2022-09-04T14:43:22.944159Z","structure_string":"Cr1 Fe1 Sb4\n1.0\n3.224377 0.000000 0.000000\n0.000000 5.943649 0.000000\n0.000000 0.007170 6.690724\nCr Fe Sb\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.303027 0.866233 Sb\n0.500000 0.696973 0.133767 Sb\n0.000000 0.822287 0.652075 Sb\n0.000000 0.177713 0.347925 Sb\n","nsites":6,"nelements":3,"elements":["Cr","Fe","Sb"],"chemical_system":"Cr-Fe-Sb","density":7.7038387599393365,"density_atomic":0.04679281431606871,"volume":128.22481587604773,"volume_molar":12.869798168844037,"formula_full":"Cr1 Fe1 Sb4","formula_reduced":"CrFeSb4","formula_anonymous":"ABC4","energy":-35.187720920000004,"energy_per_atom":-5.864620153333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.41972092,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.7947223,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.033000Z","spacegroup":10},{"id":"mp-15964","created_at":"2022-09-04T14:43:34.394495Z","structure_string":"Hf12 Sb4\n1.0\n-5.620761 5.620761 2.847557\n5.620761 -5.620761 2.847557\n5.620761 5.620761 -2.847557\nHf Sb\n12 4\ndirect\n0.098619 0.120888 0.812191 Hf\n0.308697 0.286428 0.187809 Hf\n0.713572 0.901381 0.022268 Hf\n0.879112 0.691303 0.977732 Hf\n0.955156 0.625005 0.623160 Hf\n0.001845 0.331996 0.376840 Hf\n0.668004 0.044844 0.669849 Hf\n0.374995 0.998155 0.330151 Hf\n0.548564 0.577339 0.598058 Hf\n0.979282 0.950507 0.401942 Hf\n0.049493 0.451436 0.028775 Hf\n0.422661 0.020718 0.971225 Hf\n0.444535 0.186510 0.677432 Sb\n0.509078 0.767103 0.322568 Sb\n0.232897 0.555465 0.741976 Sb\n0.813490 0.490922 0.258024 Sb\n","nsites":16,"nelements":2,"elements":["Hf","Sb"],"chemical_system":"Hf-Sb","density":12.13120138141737,"density_atomic":0.04446285308464213,"volume":359.85095174935014,"volume_molar":13.544206775340967,"formula_full":"Hf12 Sb4","formula_reduced":"Hf3Sb","formula_anonymous":"AB3","energy":-142.70640411,"energy_per_atom":-8.919150256875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.93840411,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003232,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.633000Z","spacegroup":82},{"id":"mp-777916","created_at":"2022-09-04T14:43:23.903578Z","structure_string":"Li4 Fe3 Cu3 Te2 O16\n1.0\n6.015610 0.052483 0.127748\n-2.962312 5.122293 -0.000889\n0.210821 0.119999 9.861742\nLi Fe Cu Te O\n4 3 3 2 16\ndirect\n0.326603 0.663219 0.915450 Li\n0.997705 0.999280 0.983849 Li\n0.005356 0.002545 0.479259 Li\n0.683034 0.341637 0.413367 Li\n0.658851 0.829501 0.214440 Fe\n0.822744 0.657898 0.712943 Fe\n0.822739 0.164808 0.712910 Fe\n0.172478 0.832511 0.209526 Cu\n0.172475 0.339968 0.209470 Cu\n0.338054 0.168832 0.708026 Cu\n0.342080 0.671109 0.483004 Te\n0.655428 0.327531 0.983321 Te\n0.163465 0.824148 0.586606 O\n0.058417 0.529816 0.350033 O\n0.332619 0.666754 0.118573 O\n0.004773 0.002001 0.289082 O\n0.001181 0.000768 0.793794 O\n0.162968 0.339359 0.586432 O\n0.515143 0.977035 0.361544 O\n0.514313 0.537691 0.361469 O\n0.320130 0.159579 0.087513 O\n0.650981 0.825366 0.600222 O\n0.521728 0.487908 0.855853 O\n0.522287 0.033229 0.855963 O\n0.668733 0.334210 0.612954 O\n0.804382 0.646041 0.087151 O\n0.956561 0.478533 0.847756 O\n0.804769 0.159023 0.087329 O\n","nsites":28,"nelements":5,"elements":["Li","Fe","Cu","Te","O"],"chemical_system":"Cu-Fe-Li-O-Te","density":4.8806727346288055,"density_atomic":0.09173488070974202,"volume":305.2274095018959,"volume_molar":6.564722942252066,"formula_full":"Li4 Fe3 Cu3 Te2 O16","formula_reduced":"Li4Fe3Cu3(TeO8)2","formula_anonymous":"A2B3C3D4E16","energy":-176.14838963,"energy_per_atom":-6.2910139153571425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-158.38838963,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.9998338,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.138000Z","spacegroup":8},{"id":"mp-1048022","created_at":"2022-09-04T14:43:36.403719Z","structure_string":"W4 O9\n1.0\n6.854443 0.000000 0.000000\n0.000000 6.854443 0.000000\n0.000000 0.000000 3.869894\nW O\n4 9\ndirect\n0.696887 0.871092 0.500000 W\n0.871092 0.303113 0.500000 W\n0.303113 0.128908 0.500000 W\n0.128908 0.696887 0.500000 W\n0.000000 0.000000 0.500000 O\n0.132623 0.699111 0.000000 O\n0.300889 0.132623 0.000000 O\n0.699111 0.867377 0.000000 O\n0.867377 0.300889 0.000000 O\n0.159787 0.394489 0.500000 O\n0.605511 0.159787 0.500000 O\n0.394489 0.840213 0.500000 O\n0.840213 0.605511 0.500000 O\n","nsites":13,"nelements":2,"elements":["W","O"],"chemical_system":"O-W","density":8.031001910355798,"density_atomic":0.07149899614344035,"volume":181.82073457254657,"volume_molar":8.422692743711337,"formula_full":"W4 O9","formula_reduced":"W4O9","formula_anonymous":"A4B9","energy":-121.348388,"energy_per_atom":-9.334491384615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.413388,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000643,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.317000Z","spacegroup":83},{"id":"mp-1344634","created_at":"2022-09-04T14:43:34.634612Z","structure_string":"Ca4 Ni4 As4 O20\n1.0\n5.868426 0.000000 0.000000\n0.000000 7.529217 0.000000\n0.000000 0.000000 8.854175\nCa Ni As O\n4 4 4 20\ndirect\n0.973785 0.849076 0.666787 Ca\n0.526215 0.150924 0.166787 Ca\n0.026215 0.349076 0.833213 Ca\n0.473785 0.650924 0.333213 Ca\n0.251027 0.754193 0.996112 Ni\n0.248973 0.245807 0.496112 Ni\n0.748973 0.254193 0.503888 Ni\n0.751027 0.745807 0.003888 Ni\n0.482670 0.106903 0.807177 As\n0.017330 0.893097 0.307177 As\n0.517330 0.606903 0.692823 As\n0.982670 0.393097 0.192823 As\n0.508275 0.922989 0.926910 O\n0.991725 0.077011 0.426910 O\n0.491725 0.422989 0.573090 O\n0.008275 0.577011 0.073090 O\n0.413269 0.273898 0.927831 O\n0.086731 0.726102 0.427831 O\n0.586731 0.773898 0.572169 O\n0.913269 0.226102 0.072169 O\n0.740725 0.133460 0.715923 O\n0.759275 0.866540 0.215923 O\n0.259275 0.633460 0.784077 O\n0.240725 0.366540 0.284077 O\n0.248733 0.092988 0.689560 O\n0.251267 0.907012 0.189560 O\n0.751267 0.592988 0.810440 O\n0.748733 0.407012 0.310440 O\n0.995563 0.873334 0.925758 O\n0.504437 0.126666 0.425758 O\n0.004437 0.373334 0.574242 O\n0.495563 0.626666 0.074242 O\n","nsites":32,"nelements":4,"elements":["Ca","Ni","As","O"],"chemical_system":"As-Ca-Ni-O","density":4.307178686034975,"density_atomic":0.08179569185931881,"volume":391.2186482270619,"volume_molar":7.362418023625911,"formula_full":"Ca4 Ni4 As4 O20","formula_reduced":"CaNiAsO5","formula_anonymous":"ABCD5","energy":-212.15009177,"energy_per_atom":-6.6296903678125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.24609177,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9960209,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.047000Z","spacegroup":19},{"id":"mp-1076892","created_at":"2022-09-04T14:43:24.211510Z","structure_string":"Ba4 Sr28 Fe28 Co4 O80\n1.0\n0.008408 0.005719 11.146960\n11.525927 -0.020449 0.008736\n-5.795119 16.020510 -5.570250\nBa Sr Fe Co O\n4 28 28 4 80\ndirect\n0.309851 0.061376 0.113726 Ba\n0.305380 0.562662 0.113697 Ba\n0.810502 0.061330 0.114003 Ba\n0.054742 0.804600 0.113197 Ba\n0.305459 0.064954 0.609293 Sr\n0.305545 0.563671 0.609569 Sr\n0.805755 0.065290 0.608920 Sr\n0.807046 0.563717 0.108333 Sr\n0.805853 0.563766 0.609026 Sr\n0.197704 0.438800 0.391539 Sr\n0.190070 0.435218 0.889527 Sr\n0.197365 0.935026 0.393137 Sr\n0.196689 0.936920 0.889239 Sr\n0.696455 0.437046 0.390676 Sr\n0.698200 0.433774 0.888995 Sr\n0.697591 0.934828 0.392271 Sr\n0.696205 0.938043 0.889196 Sr\n0.056905 0.295504 0.107385 Sr\n0.056046 0.294692 0.609859 Sr\n0.055575 0.795959 0.609525 Sr\n0.554560 0.293131 0.107118 Sr\n0.555874 0.294233 0.609429 Sr\n0.560685 0.793146 0.108882 Sr\n0.556313 0.795859 0.609294 Sr\n0.447532 0.207055 0.395237 Sr\n0.447845 0.202370 0.889163 Sr\n0.447427 0.703592 0.393541 Sr\n0.447547 0.703856 0.889225 Sr\n0.948705 0.207634 0.394100 Sr\n0.944672 0.206895 0.888545 Sr\n0.947534 0.703132 0.392688 Sr\n0.944741 0.706493 0.888102 Sr\n0.003039 0.998789 0.499179 Fe\n0.004764 0.500714 0.501702 Fe\n0.503996 0.998906 0.499474 Fe\n0.500038 0.495305 0.992581 Fe\n0.504565 0.500238 0.501727 Fe\n0.249748 0.245483 0.993131 Fe\n0.253555 0.250452 0.499914 Fe\n0.249804 0.747193 0.990637 Fe\n0.254818 0.751091 0.502324 Fe\n0.753849 0.249242 0.998588 Fe\n0.754048 0.249984 0.499606 Fe\n0.754711 0.750576 0.501320 Fe\n0.116393 0.098160 0.260844 Fe\n0.107006 0.089298 0.748534 Fe\n0.104825 0.589819 0.252342 Fe\n0.107229 0.589113 0.748733 Fe\n0.615343 0.094417 0.257298 Fe\n0.606927 0.089705 0.748467 Fe\n0.613959 0.590540 0.252839 Fe\n0.605600 0.588325 0.747428 Fe\n0.359571 0.409262 0.252529 Fe\n0.356861 0.408658 0.749259 Fe\n0.368147 0.912151 0.256396 Fe\n0.357094 0.908400 0.747188 Fe\n0.857881 0.410520 0.249680 Fe\n0.855953 0.409209 0.746818 Fe\n0.859430 0.907508 0.256577 Fe\n0.856156 0.909137 0.745654 Fe\n0.997995 0.996123 0.987332 Co\n0.999986 0.499076 0.996115 Co\n0.498983 0.995376 0.989983 Co\n0.747148 0.742979 0.986771 Co\n0.124447 0.122640 0.493289 O\n0.118998 0.120143 0.988164 O\n0.124338 0.622169 0.493196 O\n0.120727 0.623038 0.987773 O\n0.624879 0.122345 0.492793 O\n0.625539 0.124251 0.989432 O\n0.624489 0.621563 0.492232 O\n0.619821 0.614332 0.988656 O\n0.127471 0.371065 0.001469 O\n0.132264 0.380087 0.510295 O\n0.127192 0.874957 0.998308 O\n0.133020 0.877713 0.509958 O\n0.629768 0.377844 0.005049 O\n0.632920 0.378804 0.509172 O\n0.637349 0.861504 0.003152 O\n0.633476 0.877388 0.509643 O\n0.374672 0.119389 0.493408 O\n0.369987 0.123200 0.987937 O\n0.374464 0.619738 0.493002 O\n0.373136 0.616504 0.988911 O\n0.875439 0.119932 0.493560 O\n0.876285 0.120852 0.988341 O\n0.875274 0.618980 0.493021 O\n0.863295 0.625066 0.988237 O\n0.380804 0.377900 0.001689 O\n0.384250 0.383091 0.511984 O\n0.381708 0.870583 0.002705 O\n0.382413 0.880287 0.509358 O\n0.877538 0.379816 0.003265 O\n0.884223 0.382891 0.510041 O\n0.880530 0.882172 0.998025 O\n0.883350 0.880844 0.510441 O\n0.087381 0.113010 0.156604 O\n0.082712 0.095684 0.640536 O\n0.073153 0.593246 0.144244 O\n0.082462 0.596093 0.640574 O\n0.585866 0.107129 0.151910 O\n0.582059 0.095054 0.639961 O\n0.584447 0.596591 0.144563 O\n0.581256 0.595392 0.639276 O\n0.439704 0.402829 0.361790 O\n0.441353 0.402716 0.857415 O\n0.447408 0.902081 0.364804 O\n0.442649 0.898833 0.853142 O\n0.942257 0.404699 0.358986 O\n0.937657 0.399393 0.852254 O\n0.941735 0.904045 0.366590 O\n0.943083 0.896717 0.849731 O\n0.331704 0.306919 0.140266 O\n0.330951 0.295076 0.640459 O\n0.338032 0.808174 0.144940 O\n0.330130 0.794208 0.637860 O\n0.831654 0.305255 0.137634 O\n0.830262 0.295470 0.637752 O\n0.829199 0.795734 0.148900 O\n0.828847 0.793858 0.636653 O\n0.196388 0.213356 0.369809 O\n0.189836 0.202829 0.857494 O\n0.191125 0.704154 0.361852 O\n0.192500 0.702278 0.857569 O\n0.700466 0.209026 0.366681 O\n0.688405 0.203097 0.857393 O\n0.697908 0.704476 0.362945 O\n0.689119 0.704120 0.855010 O\n0.448900 0.064113 0.263080 O\n0.434398 0.059299 0.747835 O\n0.447299 0.559372 0.260154 O\n0.434190 0.558395 0.748341 O\n0.948546 0.055409 0.261937 O\n0.934225 0.060496 0.747422 O\n0.932051 0.563543 0.252619 O\n0.935109 0.560128 0.748032 O\n0.186776 0.440781 0.251342 O\n0.184675 0.438886 0.749498 O\n0.201639 0.952126 0.261397 O\n0.185279 0.938944 0.748506 O\n0.686090 0.436714 0.250365 O\n0.683497 0.439074 0.748170 O\n0.687035 0.940312 0.253364 O\n0.684724 0.939458 0.748429 O\n","nsites":144,"nelements":5,"elements":["Ba","Sr","Fe","Co","O"],"chemical_system":"Ba-Co-Fe-O-Sr","density":4.908956479135081,"density_atomic":0.06999310309519854,"volume":2057.345561664036,"volume_molar":8.603905947432002,"formula_full":"Ba4 Sr28 Fe28 Co4 O80","formula_reduced":"BaSr7Fe7CoO20","formula_anonymous":"ABC7D7E20","energy":-952.27211873,"energy_per_atom":-6.613000824513889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-827.59211873,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.2338946,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.905000Z","spacegroup":1},{"id":"mp-766543","created_at":"2022-09-04T14:43:24.339117Z","structure_string":"Li7 Ti11 O24\n1.0\n8.869775 0.000000 0.000000\n0.000000 5.084802 0.000000\n0.000000 0.052451 9.736221\nLi Ti O\n7 11 24\ndirect\n0.500000 0.525893 0.649737 Li\n0.332307 0.438084 0.034533 Li\n0.667693 0.438084 0.034533 Li\n0.000000 0.441526 0.037415 Li\n0.339957 0.064974 0.541070 Li\n0.000000 0.057659 0.537811 Li\n0.660043 0.064974 0.541070 Li\n0.170345 0.977554 0.143157 Ti\n0.829655 0.977554 0.143157 Ti\n0.500000 0.982279 0.143087 Ti\n0.175921 0.522628 0.642686 Ti\n0.824079 0.522628 0.642686 Ti\n0.337484 0.487369 0.368904 Ti\n0.662516 0.487369 0.368904 Ti\n0.000000 0.482727 0.361021 Ti\n0.334421 0.014776 0.855342 Ti\n0.000000 0.025900 0.861325 Ti\n0.665579 0.014776 0.855342 Ti\n0.164334 0.801779 0.777278 O\n0.500000 0.832296 0.778563 O\n0.835666 0.801779 0.777278 O\n0.331036 0.805173 0.034966 O\n0.000000 0.809819 0.035999 O\n0.668964 0.805173 0.034966 O\n0.322285 0.697513 0.530735 O\n0.000000 0.685871 0.535965 O\n0.677715 0.697513 0.530735 O\n0.836673 0.688989 0.274150 O\n0.500000 0.691408 0.273901 O\n0.163327 0.688989 0.274150 O\n0.318225 0.282890 0.716854 O\n0.681775 0.282890 0.716854 O\n0.000000 0.294401 0.714068 O\n0.167366 0.284754 0.465531 O\n0.832634 0.284754 0.465531 O\n0.500000 0.276832 0.451729 O\n0.165351 0.213563 0.967713 O\n0.834649 0.213563 0.967713 O\n0.500000 0.209496 0.965848 O\n0.330459 0.210771 0.212164 O\n0.000000 0.202256 0.218242 O\n0.669541 0.210771 0.212164 O\n","nsites":42,"nelements":3,"elements":["Li","Ti","O"],"chemical_system":"Li-O-Ti","density":3.626939093610255,"density_atomic":0.09564719045696832,"volume":439.11378681735357,"volume_molar":6.29620246159699,"formula_full":"Li7 Ti11 O24","formula_reduced":"Li7Ti11O24","formula_anonymous":"A7B11C24","energy":-353.53782205,"energy_per_atom":-8.417567191666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-337.04982205,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.9429008,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.566000Z","spacegroup":6},{"id":"mp-773026","created_at":"2022-09-04T14:43:34.172818Z","structure_string":"Ti12 Fe5 O32\n1.0\n5.964928 -5.974273 0.000000\n5.964928 5.974273 0.000000\n-0.018705 0.000000 8.442272\nTi Fe O\n12 5 32\ndirect\n0.850217 0.884376 0.381012 Ti\n0.122053 0.863448 0.634527 Ti\n0.381012 0.850217 0.884376 Ti\n0.863448 0.634527 0.122053 Ti\n0.615304 0.631747 0.355486 Ti\n0.355486 0.615304 0.631747 Ti\n0.145342 0.390252 0.129832 Ti\n0.884376 0.381012 0.850217 Ti\n0.631747 0.355486 0.615304 Ti\n0.129832 0.145342 0.390252 Ti\n0.390252 0.129832 0.145342 Ti\n0.634527 0.122053 0.863448 Ti\n0.244709 0.756427 0.260157 Fe\n0.740943 0.740943 0.740943 Fe\n0.756427 0.260157 0.244709 Fe\n0.260157 0.244709 0.756427 Fe\n0.005009 0.005009 0.005009 Fe\n0.612358 0.886264 0.859076 O\n0.112336 0.888351 0.393727 O\n0.351767 0.887782 0.109640 O\n0.886264 0.859076 0.612358 O\n0.134603 0.892854 0.860231 O\n0.641431 0.858002 0.381145 O\n0.351715 0.854991 0.650465 O\n0.892854 0.860231 0.134603 O\n0.381145 0.641431 0.858002 O\n0.854991 0.650465 0.351715 O\n0.141959 0.643656 0.619321 O\n0.643656 0.619321 0.141959 O\n0.388279 0.643438 0.391197 O\n0.859076 0.612358 0.886264 O\n0.610621 0.610621 0.610621 O\n0.114603 0.613198 0.141680 O\n0.391197 0.388279 0.643438 O\n0.888351 0.393727 0.112336 O\n0.643438 0.391197 0.388279 O\n0.109640 0.351767 0.887782 O\n0.858002 0.381145 0.641431 O\n0.353776 0.349775 0.119083 O\n0.650465 0.351715 0.854991 O\n0.119083 0.353776 0.349775 O\n0.619321 0.141959 0.643656 O\n0.134408 0.134408 0.134408 O\n0.860231 0.134603 0.892854 O\n0.349775 0.119083 0.353776 O\n0.613198 0.141680 0.114603 O\n0.141680 0.114603 0.613198 O\n0.393727 0.112336 0.888351 O\n0.887782 0.109640 0.351767 O\n","nsites":49,"nelements":3,"elements":["Ti","Fe","O"],"chemical_system":"Fe-O-Ti","density":3.7687394692473024,"density_atomic":0.08143600751777628,"volume":601.6994385352698,"volume_molar":7.394936151168087,"formula_full":"Ti12 Fe5 O32","formula_reduced":"Ti12Fe5O32","formula_anonymous":"A5B12C32","energy":-437.52695139,"energy_per_atom":-8.929121456938775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-404.26295139,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":23.938696,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.033000Z","spacegroup":146},{"id":"mp-1080824","created_at":"2022-09-04T14:43:34.189750Z","structure_string":"Fe3 Ni3 As3\n1.0\n3.053408 -5.155215 0.000000\n3.053408 5.155215 0.000000\n0.000000 0.000000 3.564436\nFe Ni As\n3 3 3\ndirect\n0.599114 0.599114 0.500000 Fe\n0.000389 0.407308 0.500000 Fe\n0.407308 0.000389 0.500000 Fe\n0.246952 0.246952 0.000000 Ni\n0.003751 0.743906 0.000000 Ni\n0.743906 0.003751 0.000000 Ni\n0.663137 0.341184 0.000000 As\n0.341184 0.663137 0.000000 As\n0.994158 0.994158 0.500000 As\n","nsites":9,"nelements":3,"elements":["Fe","Ni","As"],"chemical_system":"As-Fe-Ni","density":8.41076399076899,"density_atomic":0.08020289982432288,"volume":112.21539395350638,"volume_molar":7.508632198076315,"formula_full":"Fe3 Ni3 As3","formula_reduced":"FeNiAs","formula_anonymous":"ABC","energy":-57.8633604,"energy_per_atom":-6.429262266666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.8633604,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.2502229,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.991000Z","spacegroup":38},{"id":"mp-19448","created_at":"2022-09-04T14:43:47.768355Z","structure_string":"Ni6 Te2 O12\n1.0\n5.166199 -0.000180 -0.000204\n-2.583350 1.491589 4.647838\n0.000410 -8.948660 -0.000107\nNi Te O\n6 2 12\ndirect\n0.261243 0.522705 0.753746 Ni\n0.761413 0.522656 0.253875 Ni\n0.826650 0.653347 0.608903 Ni\n0.326486 0.652956 0.108823 Ni\n0.020888 0.041866 0.007104 Ni\n0.521176 0.042098 0.506941 Ni\n0.062387 0.124612 0.354127 Te\n0.562360 0.124600 0.854090 Te\n0.719368 0.850009 0.806956 O\n0.219056 0.849864 0.306965 O\n0.275727 0.849849 0.661823 O\n0.775832 0.849890 0.161972 O\n0.279838 0.849871 0.956024 O\n0.779703 0.849939 0.456155 O\n0.341648 0.334202 0.904508 O\n0.841587 0.334080 0.404540 O\n0.353069 0.334101 0.543971 O\n0.853223 0.334193 0.043974 O\n0.806408 0.334178 0.718488 O\n0.306619 0.334344 0.218574 O\n","nsites":20,"nelements":3,"elements":["Ni","Te","O"],"chemical_system":"Ni-O-Te","density":6.17758732501072,"density_atomic":0.09308100709739509,"volume":214.86660516116945,"volume_molar":6.469784704519524,"formula_full":"Ni6 Te2 O12","formula_reduced":"Ni3TeO6","formula_anonymous":"AB3C6","energy":-127.99583133,"energy_per_atom":-6.3997915665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-104.50583133,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.000222,"is_theoretical":false,"updated_at":"2021-11-28T01:36:20.863000Z","spacegroup":146}]}