{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=spacegroup&page=22","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=spacegroup&page=20","results":[{"id":"mp-1173817","created_at":"2022-09-04T14:39:14.352461Z","structure_string":"Na1 Al1 H22 C10 N2 O12\n1.0\n7.336928 -0.216970 5.760749\n2.729349 7.010462 5.507747\n0.144279 -0.309367 9.804012\nNa Al H C N O\n1 1 22 10 2 12\ndirect\n0.028253 0.972090 0.026102 Na\n0.485168 0.521380 0.494624 Al\n0.186736 0.272848 0.153296 H\n0.333935 0.228988 0.391099 H\n0.189443 0.332965 0.844801 H\n0.363762 0.784329 0.190608 H\n0.773526 0.190746 0.354913 H\n0.159800 0.825257 0.669618 H\n0.624831 0.314491 0.809221 H\n0.839647 0.646334 0.209761 H\n0.944359 0.407286 0.700157 H\n0.619804 0.836793 0.889847 H\n0.826537 0.804548 0.467000 H\n0.821561 0.451744 0.897092 H\n0.267026 0.054601 0.326688 H\n0.026330 0.233040 0.534923 H\n0.944042 0.595747 0.684150 H\n0.209606 0.446627 0.263310 H\n0.541996 0.623740 0.837404 H\n0.706065 0.941613 0.918598 H\n0.452014 0.313736 0.147886 H\n0.570745 0.881725 0.553881 H\n0.817067 0.922141 0.697768 H\n0.854066 0.719775 0.890138 H\n0.234342 0.204554 0.259750 C\n0.308701 0.302273 0.268096 C\n0.231669 0.750422 0.315330 C\n0.298231 0.244477 0.753688 C\n0.747195 0.314861 0.238014 C\n0.235802 0.714871 0.758880 C\n0.709936 0.768323 0.249993 C\n0.746869 0.322338 0.669593 C\n0.683747 0.629543 0.718159 C\n0.749495 0.855005 0.848462 C\n0.693356 0.787535 0.571814 N\n0.857197 0.518609 0.750082 N\n0.079818 0.814400 0.300340 O\n0.267047 0.111049 0.789264 O\n0.247145 0.644970 0.468527 O\n0.450529 0.290994 0.615619 O\n0.824679 0.292575 0.087060 O\n0.640075 0.471815 0.265541 O\n0.350720 0.560440 0.721699 O\n0.205451 0.743270 0.885497 O\n0.542369 0.742110 0.364187 O\n0.729721 0.384373 0.527266 O\n0.732210 0.917611 0.185838 O\n0.925780 0.234435 0.664318 O\n","nsites":48,"nelements":6,"elements":["Na","Al","H","C","N","O"],"chemical_system":"Al-C-H-N-Na-O","density":1.3377983179927575,"density_atomic":0.0938020742571041,"volume":511.71576300579216,"volume_molar":6.420050737357669,"formula_full":"Na1 Al1 H22 C10 N2 O12","formula_reduced":"NaAlH22C10(NO6)2","formula_anonymous":"ABC2D10E12F22","energy":-288.87443045000003,"energy_per_atom":-6.018217301041667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-279.90843045,"band_gap":0.0547999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004658,"is_theoretical":true,"updated_at":"2021-11-28T01:34:43.349000Z","spacegroup":1},{"id":"mp-765010","created_at":"2022-09-04T14:39:14.697124Z","structure_string":"Li6 V6 P16 O58\n1.0\n-9.756410 0.000000 0.000000\n4.865633 8.473686 0.000000\n-0.005816 -0.087140 -14.231384\nLi V P O\n6 6 16 58\ndirect\n0.307553 0.083794 0.944082 Li\n0.914395 0.222457 0.943790 Li\n0.776869 0.692564 0.942127 Li\n0.902890 0.672221 0.440816 Li\n0.337801 0.666898 0.394003 Li\n0.020178 0.050903 0.493458 Li\n0.000981 0.434720 0.746921 V\n0.999207 0.569043 0.246190 V\n0.430989 0.425234 0.250246 V\n0.560635 0.562731 0.746364 V\n0.437678 0.999426 0.744302 V\n0.572235 0.004140 0.253088 V\n0.314233 0.081313 0.159278 P\n0.305433 0.221978 0.656580 P\n0.778551 0.082181 0.655966 P\n0.667003 0.333265 0.867522 P\n0.669536 0.337268 0.370825 P\n0.913445 0.228812 0.159448 P\n0.088704 0.311251 0.340720 P\n0.765918 0.682833 0.156812 P\n0.228344 0.314364 0.841031 P\n0.911608 0.684548 0.657219 P\n0.088647 0.773061 0.837784 P\n0.331771 0.665341 0.630712 P\n0.337260 0.667369 0.132646 P\n0.220356 0.911862 0.342275 P\n0.689470 0.777058 0.339155 P\n0.685135 0.913417 0.840039 P\n0.198892 0.993620 0.423691 O\n0.346584 0.088233 0.670229 O\n0.239298 0.232535 0.925454 O\n0.339070 0.251554 0.170274 O\n0.474560 0.091815 0.183357 O\n0.520107 0.182310 0.824503 O\n0.617969 0.081939 0.670218 O\n0.767795 0.005925 0.924977 O\n0.743850 0.085090 0.170626 O\n0.522693 0.338479 0.324635 O\n0.464345 0.382386 0.671343 O\n0.665579 0.186723 0.327195 O\n0.667302 0.334978 0.971993 O\n0.669954 0.344072 0.474795 O\n0.818806 0.335747 0.826552 O\n0.617164 0.523609 0.180110 O\n0.662627 0.480116 0.824585 O\n0.912825 0.256669 0.671315 O\n0.011526 0.212873 0.244052 O\n0.007293 0.212059 0.422589 O\n0.987498 0.239945 0.067197 O\n0.903288 0.380246 0.182685 O\n0.819252 0.486765 0.329655 O\n0.084168 0.341205 0.839658 O\n0.908145 0.524834 0.675195 O\n0.741272 0.655049 0.671843 O\n0.202656 0.208169 0.748213 O\n0.216064 0.207035 0.570226 O\n0.794422 0.787084 0.417701 O\n0.264321 0.348730 0.333624 O\n0.096502 0.473551 0.332031 O\n0.911952 0.658050 0.169724 O\n0.184638 0.516567 0.673369 O\n0.095053 0.618771 0.820142 O\n0.992145 0.763895 0.920323 O\n0.979141 0.754383 0.564838 O\n0.012366 0.798602 0.741909 O\n0.080685 0.735052 0.337949 O\n0.342650 0.524119 0.178137 O\n0.381069 0.475255 0.821417 O\n0.182736 0.658334 0.178989 O\n0.333492 0.668358 0.028964 O\n0.330648 0.664793 0.526300 O\n0.330331 0.813462 0.673294 O\n0.525541 0.624537 0.332626 O\n0.481379 0.667654 0.673746 O\n0.258591 0.916928 0.837893 O\n0.199137 0.983466 0.243697 O\n0.249627 0.008178 0.066797 O\n0.375210 0.902764 0.333808 O\n0.477172 0.818186 0.180396 O\n0.524986 0.907206 0.819942 O\n0.657060 0.742176 0.838559 O\n0.760542 0.748410 0.064635 O\n0.782822 0.799709 0.240658 O\n0.655637 0.917375 0.337641 O\n0.795499 0.010038 0.568905 O\n0.791622 0.993367 0.747679 O\n","nsites":86,"nelements":4,"elements":["Li","V","P","O"],"chemical_system":"Li-O-P-V","density":2.4993033439544456,"density_atomic":0.07309520771430994,"volume":1176.547720284591,"volume_molar":8.23876277024525,"formula_full":"Li6 V6 P16 O58","formula_reduced":"Li3V3P8O29","formula_anonymous":"A3B3C8D29","energy":-656.5950286000001,"energy_per_atom":-7.634825913953489,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-606.5490286,"band_gap":0.9948,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006723,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.167000Z","spacegroup":1},{"id":"mp-780388","created_at":"2022-09-04T14:39:14.565364Z","structure_string":"Li2 Mn6 B6 O18\n1.0\n-5.313864 0.000000 0.000000\n-0.324235 -8.191346 0.000000\n2.566208 2.483023 8.510891\nLi Mn B O\n2 6 6 18\ndirect\n0.644207 0.039332 0.627661 Li\n0.312997 0.711742 0.968288 Li\n0.815784 0.030196 0.221339 Mn\n0.871841 0.626166 0.119515 Mn\n0.505025 0.297062 0.437643 Mn\n0.467724 0.688928 0.553168 Mn\n0.141178 0.364725 0.883785 Mn\n0.191733 0.963274 0.779948 Mn\n0.226549 0.138442 0.107844 B\n0.440595 0.528227 0.221899 B\n0.102336 0.171843 0.550612 B\n0.895910 0.814695 0.448180 B\n0.569478 0.481174 0.778517 B\n0.772125 0.868160 0.896602 B\n0.974476 0.145790 0.113503 O\n0.698349 0.838656 0.024449 O\n0.247752 0.581658 0.109541 O\n0.437353 0.124963 0.232386 O\n0.690425 0.510170 0.212581 O\n0.373727 0.483296 0.341766 O\n0.899383 0.195684 0.426932 O\n0.948951 0.823717 0.308470 O\n0.359894 0.169056 0.551506 O\n0.653588 0.835507 0.465307 O\n0.026371 0.146692 0.677185 O\n0.113445 0.800291 0.570824 O\n0.624830 0.474977 0.635948 O\n0.327797 0.512559 0.796754 O\n0.578951 0.907317 0.777438 O\n0.783630 0.469882 0.903673 O\n0.283413 0.151730 0.971552 O\n0.023689 0.839580 0.886720 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.1213724372679,"density_atomic":0.08637921320530738,"volume":370.45949844370466,"volume_molar":6.971747642209345,"formula_full":"Li2 Mn6 B6 O18","formula_reduced":"LiMn3(BO3)3","formula_anonymous":"AB3C3D9","energy":-264.5307886,"energy_per_atom":-8.26658714375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.1567886,"band_gap":0.2487000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:34:36.394000Z","spacegroup":1},{"id":"mp-1175222","created_at":"2022-09-04T14:39:14.588407Z","structure_string":"Li7 Mn4 Co1 O12\n1.0\n5.844120 0.000000 0.000000\n2.912354 5.213002 0.000000\n1.473320 2.178033 7.168579\nLi Mn Co O\n7 4 1 12\ndirect\n0.165749 0.329283 0.671279 Li\n0.339896 0.167112 0.331269 Li\n0.828859 0.683539 0.323339 Li\n0.994075 0.501063 0.004028 Li\n0.506802 0.982403 0.007859 Li\n0.664031 0.835922 0.664284 Li\n0.501030 0.502038 0.001484 Li\n0.998852 0.001149 0.000942 Mn\n0.667701 0.327808 0.668964 Mn\n0.171658 0.824243 0.669886 Mn\n0.334361 0.668499 0.330090 Mn\n0.825357 0.180926 0.324022 Co\n0.306592 0.920675 0.831123 O\n0.474101 0.761012 0.502217 O\n0.997374 0.208602 0.512302 O\n0.135517 0.102553 0.156119 O\n0.655888 0.579907 0.183732 O\n0.838567 0.371320 0.838868 O\n0.021308 0.750657 0.503126 O\n0.157712 0.628503 0.160710 O\n0.689977 0.081982 0.167036 O\n0.863005 0.898378 0.840590 O\n0.333737 0.451055 0.807784 O\n0.527852 0.241370 0.498946 O\n","nsites":24,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":3.9481914395629087,"density_atomic":0.10989328342933781,"volume":218.39369296333908,"volume_molar":5.479989833839372,"formula_full":"Li7 Mn4 Co1 O12","formula_reduced":"Li7Mn4CoO12","formula_anonymous":"AB4C7D12","energy":-165.99607813,"energy_per_atom":-6.916503255416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-149.44207813,"band_gap":0.8675000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9999984,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.430000Z","spacegroup":1},{"id":"mp-777841","created_at":"2022-09-04T14:39:14.669572Z","structure_string":"Fe6 O5 F7\n1.0\n4.691954 0.000000 0.000000\n0.091974 5.656742 0.000000\n0.014873 0.509891 7.947789\nFe O F\n6 5 7\ndirect\n0.549355 0.161696 0.353550 Fe\n0.463649 0.494715 0.974486 Fe\n0.499697 0.833732 0.664975 Fe\n0.016788 0.674221 0.307087 Fe\n0.971160 0.336841 0.690813 Fe\n0.981359 0.003523 0.016422 Fe\n0.803333 0.960684 0.234043 O\n0.794535 0.293184 0.911517 O\n0.707773 0.141236 0.568742 O\n0.292333 0.525627 0.759093 O\n0.200560 0.705890 0.095605 O\n0.818592 0.629016 0.547264 F\n0.705156 0.787624 0.903835 F\n0.695172 0.462978 0.236653 F\n0.298529 0.875539 0.424424 F\n0.305404 0.205052 0.110450 F\n0.190943 0.036341 0.782509 F\n0.205661 0.372101 0.418531 F\n","nsites":18,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.314271257084594,"density_atomic":0.08533084755480082,"volume":210.94364483418633,"volume_molar":7.05740178677176,"formula_full":"Fe6 O5 F7","formula_reduced":"Fe6O5F7","formula_anonymous":"A5B6C7","energy":-126.6434737,"energy_per_atom":-7.035748538888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-106.4384737,"band_gap":1.1959000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":29.0000466,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.925000Z","spacegroup":1},{"id":"mp-1244982","created_at":"2022-09-04T14:39:14.842538Z","structure_string":"Al40 O60\n1.0\n10.543442 0.017250 -0.477998\n0.002828 10.150480 -0.358881\n-0.459634 -0.365173 10.448729\nAl O\n40 60\ndirect\n0.558861 0.142089 0.764257 Al\n0.662896 0.070183 0.530616 Al\n0.299816 0.405252 0.827473 Al\n0.080616 0.229406 0.358537 Al\n0.895797 0.197447 0.139339 Al\n0.275806 0.715896 0.210750 Al\n0.163370 0.008237 0.582633 Al\n0.072517 0.306738 0.624443 Al\n0.432824 0.186006 0.987239 Al\n0.683982 0.364425 0.002961 Al\n0.487416 0.482203 0.640601 Al\n0.389367 0.858253 0.794560 Al\n0.430617 0.932440 0.537300 Al\n0.859239 0.932420 0.640004 Al\n0.485772 0.107735 0.269198 Al\n0.699476 0.887457 0.822413 Al\n0.180265 0.287646 0.152211 Al\n0.620306 0.856853 0.300481 Al\n0.213462 0.998111 0.314669 Al\n0.531238 0.914996 0.012333 Al\n0.957567 0.040266 0.937491 Al\n0.445754 0.601700 0.958804 Al\n0.822575 0.883477 0.118142 Al\n0.987140 0.694011 0.216850 Al\n0.242585 0.925057 0.012291 Al\n0.346694 0.216112 0.511698 Al\n0.064635 0.587855 0.710004 Al\n0.535629 0.559325 0.207204 Al\n0.973822 0.345764 0.902786 Al\n0.128938 0.850093 0.773916 Al\n0.904159 0.659678 0.912654 Al\n0.595464 0.353853 0.421577 Al\n0.318308 0.474341 0.366787 Al\n0.288154 0.704820 0.536777 Al\n0.771061 0.624078 0.662178 Al\n0.779000 0.617899 0.391057 Al\n0.160074 0.506316 0.045865 Al\n0.787317 0.357092 0.711758 Al\n0.912803 0.999381 0.360888 Al\n0.886276 0.385503 0.317293 Al\n0.994022 0.851369 0.294649 O\n0.160020 0.133282 0.212996 O\n0.592076 0.220353 0.931126 O\n0.000496 0.342861 0.470209 O\n0.777038 0.329009 0.149024 O\n0.952368 0.279584 0.732710 O\n0.493592 0.760710 0.916689 O\n0.086788 0.058973 0.421016 O\n0.574927 0.498468 0.049668 O\n0.107380 0.979984 0.921957 O\n0.202972 0.188530 0.605142 O\n0.911432 0.572813 0.303080 O\n0.899298 0.167800 0.306207 O\n0.383778 0.012834 0.988612 O\n0.767157 0.918432 0.270428 O\n0.858203 0.959244 0.817766 O\n0.261205 0.795518 0.889728 O\n0.784414 0.402262 0.880323 O\n0.696631 0.902104 0.000147 O\n0.426036 0.790351 0.632503 O\n0.251692 0.886015 0.180265 O\n0.903530 0.517036 0.681519 O\n0.490139 0.458151 0.326821 O\n0.922415 0.207039 0.972840 O\n0.028423 0.932520 0.644868 O\n0.437646 0.218991 0.152800 O\n0.259789 0.952797 0.718699 O\n0.002926 0.517828 0.947388 O\n0.363059 0.544459 0.540844 O\n0.158410 0.697575 0.633755 O\n0.418009 0.666788 0.142204 O\n0.276027 0.656425 0.363664 O\n0.800762 0.719008 0.534525 O\n0.253041 0.443183 0.193895 O\n0.829027 0.028523 0.503855 O\n0.914849 0.018573 0.094875 O\n0.159546 0.437702 0.720093 O\n0.480086 0.330469 0.541686 O\n0.243198 0.321041 0.406206 O\n0.881616 0.723959 0.072710 O\n0.611681 0.178311 0.387184 O\n0.685786 0.208468 0.670906 O\n0.126632 0.655640 0.139294 O\n0.743678 0.440357 0.399910 O\n0.357832 0.247614 0.848689 O\n0.461897 0.095412 0.612342 O\n0.659314 0.489681 0.639223 O\n0.526657 0.947977 0.186237 O\n0.645573 0.679970 0.292354 O\n0.686763 0.936172 0.654649 O\n0.758825 0.711492 0.812942 O\n0.016798 0.723903 0.815683 O\n0.265393 0.899620 0.469005 O\n0.445366 0.495862 0.798363 O\n0.361188 0.091406 0.374533 O\n0.021328 0.332666 0.216451 O\n0.539094 0.976226 0.828798 O\n0.140361 0.327146 0.988195 O\n0.288518 0.530232 0.953046 O\n0.559442 0.928367 0.437660 O\n","nsites":100,"nelements":2,"elements":["Al","O"],"chemical_system":"Al-O","density":3.0379864121483284,"density_atomic":0.08971632324377668,"volume":1114.6243669424634,"volume_molar":6.712424832253406,"formula_full":"Al40 O60","formula_reduced":"Al2O3","formula_anonymous":"A2B3","energy":-769.96426975,"energy_per_atom":-7.6996426975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-728.74426975,"band_gap":3.8673,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0103047,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.650000Z","spacegroup":1},{"id":"mp-1101433","created_at":"2022-09-04T14:39:14.706460Z","structure_string":"Ti3 Cr3 S3 O24\n1.0\n9.277214 0.013156 -0.120064\n5.209418 7.585756 -0.201440\n5.109315 2.602187 7.014409\nTi Cr S O\n3 3 3 24\ndirect\n0.155344 0.142975 0.142093 Ti\n0.356141 0.342833 0.370228 Ti\n0.637115 0.647926 0.632064 Ti\n0.035171 0.749697 0.472225 Cr\n0.743171 0.460572 0.043559 Cr\n0.257360 0.528755 0.963196 Cr\n0.469647 0.032980 0.745857 S\n0.530543 0.968801 0.247937 S\n0.972635 0.259764 0.520391 S\n0.112576 0.319703 0.486980 O\n0.315986 0.485205 0.131973 O\n0.043526 0.963147 0.308668 O\n0.482556 0.111680 0.320395 O\n0.015777 0.725043 0.668416 O\n0.241888 0.582165 0.397575 O\n0.371346 0.215951 0.621018 O\n0.327121 0.022576 0.944129 O\n0.595378 0.365796 0.247312 O\n0.047367 0.673456 0.993044 O\n0.279049 0.324752 0.983831 O\n0.348704 0.985284 0.271004 O\n0.641387 0.023827 0.717942 O\n0.704659 0.650715 0.045004 O\n0.969445 0.307109 0.030777 O\n0.409103 0.617483 0.750547 O\n0.664750 0.988910 0.061846 O\n0.600852 0.783501 0.389504 O\n0.782949 0.411924 0.580598 O\n0.996279 0.280537 0.332110 O\n0.491710 0.880096 0.707374 O\n0.985492 0.078625 0.655441 O\n0.698630 0.506585 0.862817 O\n0.863992 0.709278 0.501794 O\n","nsites":33,"nelements":4,"elements":["Ti","Cr","S","O"],"chemical_system":"Cr-O-S-Ti","density":2.5843459347470996,"density_atomic":0.06586413952367896,"volume":501.03136909783956,"volume_molar":9.143277060250618,"formula_full":"Ti3 Cr3 S3 O24","formula_reduced":"TiCrSO8","formula_anonymous":"ABCD8","energy":-254.81142182,"energy_per_atom":-7.721558236969697,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-232.32642182,"band_gap":1.7157999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0044623,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.534000Z","spacegroup":1},{"id":"mp-698627","created_at":"2022-09-04T14:39:14.718219Z","structure_string":"Ti5 Fe11 O24\n1.0\n5.163776 0.000000 0.000000\n-2.520554 -4.920101 0.000000\n-2.425696 0.564220 -17.031740\nTi Fe O\n5 11 24\ndirect\n0.456068 0.024876 0.905211 Ti\n0.964238 0.288078 0.666838 Ti\n0.790129 0.095375 0.464673 Ti\n0.713593 0.156903 0.288637 Ti\n0.211277 0.397976 0.035620 Ti\n0.782402 0.609027 0.965597 Fe\n0.277006 0.850930 0.711979 Fe\n0.041559 0.226330 0.840613 Fe\n0.717371 0.650572 0.786094 Fe\n0.467075 0.520130 0.410029 Fe\n0.535884 0.476103 0.586909 Fe\n0.281441 0.354490 0.213475 Fe\n0.223862 0.900664 0.538151 Fe\n0.969670 0.775443 0.164162 Fe\n0.033560 0.732229 0.341352 Fe\n0.524266 0.969581 0.087618 Fe\n0.053346 0.853952 0.884100 O\n0.560155 0.917323 0.819302 O\n0.505846 0.778103 0.985258 O\n0.952468 0.478516 0.758307 O\n0.939850 0.297764 0.945958 O\n0.552425 0.127716 0.636268 O\n0.503361 0.381673 0.862403 O\n0.067537 0.194308 0.562763 O\n0.001420 0.017628 0.730093 O\n0.475549 0.737410 0.513611 O\n0.424113 0.549385 0.686933 O\n0.999778 0.339755 0.390851 O\n0.969733 0.634232 0.607507 O\n0.563984 0.423921 0.307433 O\n0.537569 0.245589 0.487958 O\n0.959312 0.003210 0.258158 O\n0.938456 0.830327 0.443373 O\n0.533092 0.612529 0.136448 O\n0.500636 0.908259 0.358893 O\n0.081926 0.685616 0.068728 O\n0.028799 0.515148 0.236566 O\n0.449628 0.233730 0.015893 O\n0.434185 0.061253 0.190083 O\n0.977432 0.143947 0.106155 O\n","nsites":40,"nelements":3,"elements":["Ti","Fe","O"],"chemical_system":"Fe-O-Ti","density":4.749352899737685,"density_atomic":0.09243991976513063,"volume":432.71348678829605,"volume_molar":6.514653815473799,"formula_full":"Ti5 Fe11 O24","formula_reduced":"Ti5Fe11O24","formula_anonymous":"A5B11C24","energy":-343.03437568000004,"energy_per_atom":-8.575859392000002,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-301.73037568,"band_gap":0.8494000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":49.996184,"is_theoretical":true,"updated_at":"2021-11-28T01:34:37.496000Z","spacegroup":1},{"id":"mp-1247878","created_at":"2022-09-04T14:39:14.798540Z","structure_string":"B40 H51 F3\n1.0\n7.143498 -0.011082 -0.015532\n-0.004608 12.447868 -3.810496\n-0.017189 0.183680 12.886311\nB H F\n40 51 3\ndirect\n0.015658 0.710931 0.113334 B\n0.036858 0.790585 0.350091 B\n0.035218 0.646160 0.297980 B\n0.999458 0.844568 0.236874 B\n0.071123 0.109255 0.667100 B\n0.169940 0.356517 0.862274 B\n0.164859 0.632369 0.173058 B\n0.213446 0.859864 0.307575 B\n0.241496 0.724064 0.297831 B\n0.221837 0.765784 0.178791 B\n0.281841 0.802056 0.718568 B\n0.296053 0.690065 0.772144 B\n0.351524 0.819814 0.856308 B\n0.343205 0.674633 0.632456 B\n0.419285 0.165070 0.108068 B\n0.411189 0.335391 0.371282 B\n0.482667 0.609355 0.710079 B\n0.466540 0.886445 0.772755 B\n0.492774 0.706600 0.857813 B\n0.472483 0.792144 0.630468 B\n0.506042 0.207041 0.357908 B\n0.526004 0.293257 0.130103 B\n0.515097 0.108654 0.209830 B\n0.530813 0.386174 0.272335 B\n0.581383 0.665546 0.610241 B\n0.588822 0.834282 0.869692 B\n0.647950 0.320385 0.356327 B\n0.656855 0.175725 0.132955 B\n0.701691 0.190432 0.272249 B\n0.716403 0.302990 0.219081 B\n0.758384 0.223499 0.797046 B\n0.777952 0.265867 0.678532 B\n0.834615 0.132162 0.672641 B\n0.786411 0.359874 0.807780 B\n0.928201 0.608195 0.166130 B\n0.831297 0.857591 0.363357 B\n0.963941 0.145930 0.798119 B\n0.000251 0.345006 0.737568 B\n0.962830 0.290722 0.850447 B\n0.983517 0.211400 0.613812 B\n0.000532 0.706628 0.020003 H\n0.954968 0.834677 0.439402 H\n0.044070 0.584921 0.351515 H\n0.110552 0.927542 0.267819 H\n0.144399 0.844887 0.697725 H\n0.168022 0.642962 0.797502 H\n0.154754 0.197886 0.647137 H\n0.311225 0.306226 0.854721 H\n0.138223 0.151265 0.771378 H\n0.107366 0.397750 0.701748 H\n0.174197 0.452030 0.895354 H\n0.240085 0.627656 0.562195 H\n0.257984 0.868152 0.930896 H\n0.343965 0.135773 0.195444 H\n0.357304 0.274125 0.157715 H\n0.293779 0.388291 0.426520 H\n0.336045 0.236659 0.338943 H\n0.261024 0.559168 0.126102 H\n0.327153 0.925222 0.350188 H\n0.369409 0.706201 0.349725 H\n0.324923 0.789956 0.116695 H\n0.508580 0.667398 0.930810 H\n0.483377 0.831799 0.557821 H\n0.489625 0.515700 0.700758 H\n0.497296 0.978139 0.780161 H\n0.510936 0.014603 0.198488 H\n0.500644 0.477869 0.279598 H\n0.492005 0.167070 0.430368 H\n0.516700 0.330382 0.055569 H\n0.630369 0.205278 0.848106 H\n0.673705 0.290116 0.616689 H\n0.739166 0.058434 0.625130 H\n0.671884 0.424845 0.848845 H\n0.657781 0.633074 0.690363 H\n0.661560 0.734511 0.836732 H\n0.645817 0.767895 0.652845 H\n0.711529 0.886393 0.921610 H\n0.669865 0.622513 0.532259 H\n0.758692 0.128489 0.062638 H\n0.743466 0.368438 0.430607 H\n0.829794 0.953240 0.395092 H\n0.860749 0.650173 0.270054 H\n0.893057 0.897128 0.200250 H\n0.844157 0.696338 0.145894 H\n0.689347 0.808009 0.358559 H\n0.829301 0.142620 0.297197 H\n0.854387 0.344948 0.197915 H\n0.956149 0.084799 0.851894 H\n0.889873 0.427810 0.768258 H\n0.048837 0.333228 0.939106 H\n0.997596 0.207147 0.520505 H\n0.163819 0.018950 0.615079 F\n0.316233 0.116717 0.021054 F\n0.837614 0.517185 0.114287 F\n","nsites":94,"nelements":3,"elements":["B","H","F"],"chemical_system":"B-F-H","density":0.780358970941513,"density_atomic":0.08167784283677762,"volume":1150.8629113509594,"volume_molar":7.373040901722213,"formula_full":"B40 H51 F3","formula_reduced":"B40H51F3","formula_anonymous":"A3B40C51","energy":-458.34688731,"energy_per_atom":-4.87603071606383,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-456.96088731,"band_gap":0.9112999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0002051,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.745000Z","spacegroup":1},{"id":"mp-777865","created_at":"2022-09-04T14:39:14.814928Z","structure_string":"Li7 Mn8 B8 O24\n1.0\n5.285331 0.000000 0.000000\n0.078831 9.101310 0.000000\n0.314194 0.071685 10.458767\nLi Mn B O\n7 8 8 24\ndirect\n0.165645 0.015124 0.324105 Li\n0.156266 0.980830 0.839860 Li\n0.339317 0.500289 0.590315 Li\n0.659992 0.516852 0.337415 Li\n0.660247 0.484745 0.830226 Li\n0.846461 0.004153 0.083907 Li\n0.841948 0.008534 0.586582 Li\n0.165094 0.336926 0.361453 Mn\n0.161354 0.648124 0.874399 Mn\n0.348373 0.814627 0.119847 Mn\n0.334457 0.162690 0.617323 Mn\n0.657164 0.849296 0.373350 Mn\n0.652358 0.163846 0.870358 Mn\n0.827221 0.345836 0.114916 Mn\n0.841204 0.668773 0.619118 Mn\n0.167270 0.669781 0.371496 B\n0.161420 0.322995 0.868694 B\n0.331067 0.163802 0.123697 B\n0.331397 0.828841 0.629306 B\n0.671397 0.173962 0.376762 B\n0.673188 0.823055 0.881776 B\n0.828314 0.684846 0.129877 B\n0.834664 0.330839 0.622531 B\n0.069756 0.689972 0.073981 O\n0.086403 0.334999 0.579892 O\n0.204645 0.030198 0.132326 O\n0.203993 0.290513 0.160806 O\n0.182161 0.952794 0.644861 O\n0.232380 0.691820 0.663402 O\n0.277508 0.798063 0.314538 O\n0.261149 0.184802 0.835524 O\n0.313119 0.548233 0.393714 O\n0.312698 0.443610 0.863514 O\n0.411685 0.156216 0.404726 O\n0.415932 0.820914 0.925923 O\n0.585606 0.166860 0.082216 O\n0.580478 0.840808 0.581683 O\n0.704828 0.558416 0.152241 O\n0.713318 0.822685 0.161156 O\n0.694547 0.458678 0.635611 O\n0.722090 0.195858 0.656323 O\n0.766048 0.309157 0.338804 O\n0.776881 0.693911 0.832747 O\n0.829780 0.052449 0.391495 O\n0.807861 0.950494 0.890680 O\n0.911894 0.674361 0.407803 O\n0.903844 0.337346 0.904690 O\n","nsites":47,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.163836712391975,"density_atomic":0.09342030313964626,"volume":503.1026278061162,"volume_molar":6.4462868965411095,"formula_full":"Li7 Mn8 B8 O24","formula_reduced":"Li7Mn8(BO3)8","formula_anonymous":"A7B8C8D24","energy":-375.87678434,"energy_per_atom":-7.9973783902127655,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-346.04478434,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":38.9576752,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.497000Z","spacegroup":1},{"id":"mp-1235254","created_at":"2022-09-04T14:39:14.903135Z","structure_string":"Li1 Fe8 O12 F4\n1.0\n0.007533 0.003903 -5.985951\n4.552195 4.556468 -0.008514\n5.180337 -5.191480 2.989955\nLi Fe O F\n1 8 12 4\ndirect\n0.461433 0.737150 0.752030 Li\n0.505429 0.008465 0.022234 Fe\n0.001704 0.997620 0.001637 Fe\n0.781004 0.495736 0.060064 Fe\n0.240462 0.499041 0.987826 Fe\n0.504606 0.009050 0.497841 Fe\n0.974952 0.999087 0.446589 Fe\n0.748430 0.504263 0.500140 Fe\n0.244339 0.492987 0.477582 Fe\n0.841724 0.000102 0.178210 O\n0.506398 0.308978 0.009479 O\n0.999486 0.304424 0.004889 O\n0.505847 0.693761 0.000480 O\n0.752039 0.197268 0.493717 O\n0.242779 0.192485 0.488021 O\n0.994724 0.690865 0.003357 O\n0.184945 0.995728 0.854176 O\n0.909303 0.503800 0.324802 O\n0.565935 0.503233 0.649849 O\n0.749197 0.810397 0.495805 O\n0.253998 0.807017 0.502177 O\n0.352916 0.997734 0.212497 F\n0.645875 0.990851 0.801291 F\n0.396424 0.502641 0.287279 F\n0.104800 0.507318 0.698027 F\n","nsites":25,"nelements":4,"elements":["Li","Fe","O","F"],"chemical_system":"F-Fe-Li-O","density":4.23750821728187,"density_atomic":0.08840001402386544,"volume":282.805384999721,"volume_molar":6.812375344617251,"formula_full":"Li1 Fe8 O12 F4","formula_reduced":"LiFe8(O3F)4","formula_anonymous":"AB4C8D12","energy":-179.61481243999998,"energy_per_atom":-7.184592497599999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-151.47481244,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":36.9950306,"is_theoretical":true,"updated_at":"2021-11-28T01:34:38.228000Z","spacegroup":1},{"id":"mp-1176667","created_at":"2022-09-04T14:39:14.938298Z","structure_string":"Li4 Mn8 B8 O24\n1.0\n5.308930 0.000000 0.000000\n0.321805 6.128703 0.000000\n0.698560 2.412971 15.331796\nLi Mn B O\n4 8 8 24\ndirect\n0.410441 0.142256 0.599256 Li\n0.906182 0.641875 0.849109 Li\n0.909001 0.638554 0.349679 Li\n0.096544 0.367453 0.148183 Li\n0.093521 0.072498 0.840339 Mn\n0.410451 0.433595 0.908991 Mn\n0.409900 0.433129 0.410001 Mn\n0.910807 0.936615 0.659527 Mn\n0.088438 0.071453 0.339853 Mn\n0.591455 0.575536 0.590242 Mn\n0.585463 0.572855 0.086364 Mn\n0.907860 0.936355 0.157457 Mn\n0.580161 0.235612 0.753008 B\n0.423565 0.758732 0.748034 B\n0.926243 0.275804 0.996401 B\n0.923626 0.256812 0.498215 B\n0.077645 0.735105 0.503077 B\n0.073056 0.728263 0.001726 B\n0.576666 0.253974 0.251747 B\n0.421678 0.748520 0.248109 B\n0.322234 0.646477 0.990109 O\n0.472254 0.199821 0.838742 O\n0.940702 0.837419 0.935554 O\n0.046614 0.344656 0.914174 O\n0.165258 0.802120 0.759277 O\n0.825828 0.142933 0.742269 O\n0.068496 0.144568 0.563483 O\n0.567539 0.643789 0.812559 O\n0.043081 0.341568 0.417559 O\n0.542585 0.846908 0.667633 O\n0.665848 0.300067 0.509153 O\n0.564512 0.644439 0.316520 O\n0.447231 0.335485 0.684702 O\n0.322153 0.640126 0.492868 O\n0.466256 0.200739 0.336620 O\n0.967511 0.703491 0.588440 O\n0.430991 0.356890 0.186413 O\n0.944981 0.834278 0.434405 O\n0.164756 0.801941 0.259651 O\n0.831704 0.188020 0.236955 O\n0.963746 0.671585 0.087019 O\n0.058227 0.165766 0.064217 O\n0.548264 0.809768 0.167496 O\n0.674316 0.344902 0.004974 O\n","nsites":44,"nelements":4,"elements":["Li","Mn","B","O"],"chemical_system":"B-Li-Mn-O","density":3.121503598460332,"density_atomic":0.08820314477640717,"volume":498.84842668069183,"volume_molar":6.827580553126513,"formula_full":"Li4 Mn8 B8 O24","formula_reduced":"LiMn2(BO3)2","formula_anonymous":"AB2C2D6","energy":-359.81765864,"energy_per_atom":-8.17767406,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-329.98565864,"band_gap":0.1311,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":36.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:34:40.098000Z","spacegroup":1}]}