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=spacegroup&page=126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=124",
"results": [
{
"id": "mp-1177627",
"created_at": "2022-09-04T14:40:15.268610Z",
"structure_string": "Li16 Cr8 C16 S4 O64\n1.0\n9.417678 0.000000 0.000000\n4.659113 8.261262 0.000000\n4.542242 2.444017 15.461828\nLi Cr C S O\n16 8 16 4 64\ndirect\n0.782309 0.282520 0.032776 Li\n0.418165 0.918606 0.169575 Li\n0.992906 0.918774 0.168539 Li\n0.419181 0.491692 0.169133 Li\n0.677215 0.631422 0.454911 Li\n0.136225 0.187219 0.458730 Li\n0.085270 0.588449 0.342237 Li\n0.918863 0.409681 0.672731 Li\n0.896418 0.777966 0.534308 Li\n0.697948 0.218580 0.454768 Li\n0.930050 0.993415 0.671011 Li\n0.632000 0.706259 0.956262 Li\n0.206827 0.132845 0.955618 Li\n0.485206 0.433308 0.662878 Li\n0.593509 0.092790 0.842388 Li\n0.206051 0.706369 0.955501 Li\n0.000760 0.500291 0.999799 Cr\n0.748705 0.751123 0.249340 Cr\n0.250278 0.249041 0.250249 Cr\n0.499525 0.000783 0.499608 Cr\n0.749450 0.250454 0.250126 Cr\n0.752899 0.748885 0.750381 Cr\n0.250915 0.250426 0.750134 Cr\n0.251928 0.750565 0.749813 Cr\n0.074303 0.207110 0.138410 C\n0.704856 0.571821 0.140390 C\n0.079649 0.574569 0.143719 C\n0.890564 0.396971 0.327172 C\n0.425259 0.926957 0.355773 C\n0.608429 0.105000 0.174660 C\n0.426894 0.289090 0.360284 C\n0.794059 0.926766 0.358444 C\n0.578996 0.705736 0.639885 C\n0.206103 0.074656 0.640446 C\n0.581554 0.073450 0.642540 C\n0.392865 0.896039 0.827382 C\n0.923944 0.427886 0.856697 C\n0.108974 0.606566 0.674767 C\n0.927013 0.791205 0.860337 C\n0.292959 0.429192 0.858067 C\n0.312509 0.812507 0.062491 S\n0.811950 0.312285 0.562693 S\n0.177921 0.687259 0.437848 S\n0.688033 0.187563 0.937644 S\n0.408910 0.652077 0.029409 O\n0.151122 0.907241 0.030493 O\n0.409833 0.908546 0.030799 O\n0.280271 0.782227 0.159304 O\n0.774579 0.520797 0.065419 O\n0.939267 0.192104 0.147872 O\n0.125946 0.277139 0.065283 O\n0.640617 0.489951 0.201436 O\n0.695745 0.705870 0.150931 O\n0.156623 0.146100 0.200884 O\n0.869234 0.272817 0.327012 O\n0.027442 0.625611 0.071198 O\n0.502507 0.849727 0.290103 O\n0.464913 0.117678 0.177396 O\n0.766745 0.541668 0.329082 O\n0.215028 0.442120 0.154536 O\n0.289998 0.062342 0.350596 O\n0.737366 0.964161 0.176151 O\n0.037796 0.375771 0.328846 O\n0.997470 0.662127 0.206501 O\n0.907277 0.152561 0.528793 O\n0.650037 0.408164 0.530273 O\n0.486842 0.869133 0.426361 O\n0.624445 0.236236 0.171300 O\n0.344191 0.360099 0.296124 O\n0.805759 0.787980 0.350740 O\n0.908839 0.407755 0.532278 O\n0.778881 0.280419 0.659447 O\n0.444492 0.693478 0.649674 O\n0.276384 0.026741 0.565635 O\n0.369083 0.216663 0.429755 O\n0.850459 0.008065 0.293489 O\n0.632415 0.776994 0.566277 O\n0.142720 0.990791 0.701055 O\n0.566246 0.290143 0.352839 O\n0.725292 0.980052 0.432315 O\n0.200901 0.716703 0.341053 O\n0.070681 0.595931 0.467203 O\n0.192464 0.210071 0.652920 O\n0.665077 0.642158 0.701123 O\n0.529025 0.126668 0.570178 O\n0.371920 0.772178 0.826683 O\n0.073589 0.843988 0.474595 O\n0.336225 0.591372 0.468946 O\n0.965011 0.622858 0.669863 O\n0.004874 0.354437 0.790413 O\n0.719245 0.939328 0.651206 O\n0.269546 0.040935 0.829221 O\n0.236213 0.464932 0.677282 O\n0.790737 0.564469 0.851116 O\n0.540350 0.874064 0.829859 O\n0.500897 0.155639 0.706801 O\n0.119464 0.735429 0.678095 O\n0.978182 0.365325 0.930195 O\n0.842144 0.862862 0.796874 O\n0.306707 0.287742 0.851834 O\n0.870160 0.717206 0.929817 O\n0.354897 0.506403 0.793014 O\n0.065261 0.794141 0.852302 O\n0.216394 0.489446 0.928728 O\n0.590750 0.091278 0.965576 O\n0.717160 0.214986 0.840734 O\n0.847336 0.097258 0.972029 O\n0.597030 0.346763 0.972269 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Li",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Li-O-S",
"density": 2.5832636691296194,
"density_atomic": 0.08977857019381574,
"volume": 1202.9596792068248,
"volume_molar": 6.707770848877727,
"formula_full": "Li16 Cr8 C16 S4 O64",
"formula_reduced": "Li4Cr2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -811.14679706,
"energy_per_atom": -7.510618491296297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -751.18679706,
"band_gap": 0.8746999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9969834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.793000Z",
"spacegroup": 1
},
{
"id": "mp-531591",
"created_at": "2022-09-04T14:40:15.341770Z",
"structure_string": "Mn20 V10 O40\n1.0\n5.356556 0.034395 3.093817\n1.824227 5.026834 3.083829\n0.041821 -0.032736 30.867964\nMn V O\n20 10 40\ndirect\n0.258543 0.254064 0.047768 Mn\n0.140116 0.622752 0.124019 Mn\n0.247716 0.247131 0.251367 Mn\n0.011216 0.011172 0.397947 Mn\n0.627692 0.130300 0.125164 Mn\n0.625901 0.621394 0.124559 Mn\n0.239432 0.240068 0.452359 Mn\n0.622705 0.618857 0.226354 Mn\n0.006966 0.006897 0.598225 Mn\n0.625791 0.625663 0.324586 Mn\n0.008057 0.000556 0.800677 Mn\n0.624200 0.624274 0.424734 Mn\n0.243545 0.240654 0.651801 Mn\n0.625816 0.626016 0.524428 Mn\n0.624339 0.624756 0.624832 Mn\n0.228264 0.256668 0.849731 Mn\n0.625834 0.622790 0.724992 Mn\n0.617841 0.126606 0.926158 Mn\n0.622213 0.631182 0.824832 Mn\n0.615138 0.622097 0.926512 Mn\n0.001872 0.989800 0.002876 V\n0.005571 0.002046 0.199945 V\n0.635832 0.615096 0.026548 V\n0.129213 0.626604 0.325548 V\n0.627056 0.128444 0.325559 V\n0.125377 0.623043 0.524985 V\n0.622835 0.125476 0.525024 V\n0.122916 0.625333 0.725200 V\n0.627699 0.124284 0.724405 V\n0.130929 0.621951 0.923039 V\n0.414373 0.398501 0.069159 O\n0.409948 0.844117 0.069403 O\n0.386216 0.383806 0.170639 O\n0.851065 0.394848 0.071254 O\n0.376912 0.374641 0.282948 O\n0.364636 0.881333 0.175557 O\n0.357968 0.833356 0.281519 O\n0.881736 0.871327 0.074802 O\n0.373495 0.374524 0.368683 O\n0.886122 0.361007 0.175387 O\n0.834266 0.356929 0.281573 O\n0.882997 0.878109 0.177902 O\n0.373812 0.372982 0.481418 O\n0.425945 0.893855 0.366829 O\n0.355465 0.829540 0.481177 O\n0.372779 0.374118 0.568690 O\n0.892545 0.891142 0.271801 O\n0.894410 0.425937 0.366587 O\n0.877216 0.878071 0.367908 O\n0.829140 0.356030 0.480967 O\n0.375189 0.371254 0.682026 O\n0.419028 0.896151 0.568123 O\n0.356103 0.829356 0.681153 O\n0.895440 0.419393 0.568113 O\n0.879086 0.877854 0.480828 O\n0.374819 0.373258 0.767322 O\n0.876505 0.878576 0.567215 O\n0.832276 0.353570 0.680894 O\n0.341048 0.404246 0.879965 O\n0.421567 0.892742 0.769007 O\n0.336900 0.845039 0.881194 O\n0.896769 0.415939 0.768798 O\n0.877418 0.874388 0.681031 O\n0.342187 0.408507 0.967312 O\n0.880585 0.878939 0.767390 O\n0.827548 0.390266 0.877602 O\n0.370170 0.863390 0.979770 O\n0.881536 0.364577 0.978462 O\n0.875477 0.843477 0.886284 O\n0.878678 0.858927 0.979134 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 4.503515262431984,
"density_atomic": 0.0844451924453249,
"volume": 828.9400257489184,
"volume_molar": 7.131419309511444,
"formula_full": "Mn20 V10 O40",
"formula_reduced": "Mn2VO4",
"formula_anonymous": "AB2C4",
"energy": -625.8983319600001,
"energy_per_atom": -8.941404742285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.05833196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 109.9994078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.084000Z",
"spacegroup": 1
},
{
"id": "mp-1337214",
"created_at": "2022-09-04T14:40:15.317240Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.203946 0.000000 0.000000\n3.102671 5.386849 0.000000\n3.047053 1.772080 10.106257\nLi Fe O F\n5 7 3 13\ndirect\n0.518668 0.249026 0.249663 Li\n0.106502 0.808049 0.567172 Li\n0.889601 0.192713 0.437420 Li\n0.994692 0.243132 0.745984 Li\n0.869031 0.679754 0.936111 Li\n0.080040 0.318538 0.077639 Fe\n0.504715 0.998381 0.006204 Fe\n0.014993 0.747579 0.247332 Fe\n0.502706 0.758728 0.243302 Fe\n0.514602 0.500392 0.503742 Fe\n0.507914 0.742371 0.743089 Fe\n0.517525 0.267412 0.740451 Fe\n0.249074 0.645325 0.130198 O\n0.703366 0.099710 0.132605 O\n0.717676 0.601497 0.627512 O\n0.254428 0.890098 0.372798 F\n0.248477 0.123026 0.129369 F\n0.751080 0.379507 0.371768 F\n0.747389 0.619411 0.132971 F\n0.766774 0.865934 0.365667 F\n0.296719 0.408778 0.374963 F\n0.239998 0.134312 0.631011 F\n0.238018 0.364585 0.865361 F\n0.245648 0.610726 0.635383 F\n0.742372 0.879869 0.863817 F\n0.746040 0.115589 0.632115 F\n0.286076 0.902223 0.865903 F\n0.745878 0.353335 0.870448 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.542816546641515,
"density_atomic": 0.08290197602429979,
"volume": 337.74828228211095,
"volume_molar": 7.26417034768245,
"formula_full": "Li5 Fe7 O3 F13",
"formula_reduced": "Li5Fe7O3F13",
"formula_anonymous": "A3B5C7D13",
"energy": -133.27268437,
"energy_per_atom": -4.7597387275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.41368437,
"band_gap": 0.0346000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.767000Z",
"spacegroup": 1
},
{
"id": "mp-850257",
"created_at": "2022-09-04T14:40:15.310990Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n4.872023 -8.077372 -0.017644\n4.872622 8.077711 -0.033448\n2.968863 -0.006992 7.294486\nLi V P H O\n6 4 8 4 32\ndirect\n0.462799 0.093803 0.353243 Li\n0.046273 0.413196 0.653748 Li\n0.336620 0.207849 0.852057 Li\n0.656629 0.791624 0.155552 Li\n0.956515 0.593112 0.345413 Li\n0.838433 0.702673 0.844058 Li\n0.252029 0.254426 0.488199 V\n0.500703 0.999866 0.997355 V\n0.999185 0.493568 0.003814 V\n0.745958 0.751945 0.500672 V\n0.259251 0.606728 0.269318 P\n0.757442 0.108880 0.265428 P\n0.645053 0.495088 0.229695 P\n0.143527 0.992263 0.233041 P\n0.356600 0.508600 0.760220 P\n0.856376 0.013959 0.764379 P\n0.740437 0.392770 0.733550 P\n0.239703 0.894454 0.739725 P\n0.746796 0.252808 0.497166 H\n0.258134 0.764855 0.516907 H\n0.481355 0.490154 0.982352 H\n0.988433 0.999003 0.993072 H\n0.123180 0.061598 0.054686 O\n0.165245 0.113007 0.354726 O\n0.014206 0.189897 0.645024 O\n0.239545 0.060273 0.687514 O\n0.625556 0.081763 0.153747 O\n0.132834 0.582442 0.164430 O\n0.278578 0.450525 0.318703 O\n0.486039 0.314964 0.349893 O\n0.680282 0.137541 0.436897 O\n0.186112 0.629717 0.447647 O\n0.330694 0.376744 0.652399 O\n0.194567 0.512855 0.808003 O\n0.697957 0.026315 0.821320 O\n0.624384 0.567737 0.050891 O\n0.930468 0.259974 0.140571 O\n0.436847 0.764711 0.145108 O\n0.561116 0.235234 0.851329 O\n0.063508 0.737426 0.851615 O\n0.378637 0.425563 0.937145 O\n0.807043 0.487266 0.190834 O\n0.309500 0.988345 0.190959 O\n0.660912 0.617962 0.339682 O\n0.813192 0.370777 0.552028 O\n0.315021 0.875907 0.556588 O\n0.511518 0.681345 0.644103 O\n0.736799 0.556422 0.687898 O\n0.866194 0.410492 0.838523 O\n0.359826 0.914385 0.857850 O\n0.760144 0.945109 0.309423 O\n0.988085 0.816317 0.353670 O\n0.833594 0.884091 0.665161 O\n0.879503 0.938660 0.946532 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.912509646884648,
"density_atomic": 0.09384874861357155,
"volume": 575.3939269062455,
"volume_molar": 6.41685781533067,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.75376202,
"energy_per_atom": -7.402847444814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.96976202,
"band_gap": 0.9344,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.937000Z",
"spacegroup": 1
},
{
"id": "mp-777568",
"created_at": "2022-09-04T14:40:15.349901Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.702661 0.000000 0.000000\n-2.335105 8.744171 0.000000\n-2.036238 -3.854022 11.750664\nLi Mn P O\n6 12 12 48\ndirect\n0.998052 0.871660 0.882635 Li\n0.502556 0.493422 0.981089 Li\n0.007031 0.615502 0.598676 Li\n0.495451 0.004670 0.519714 Li\n0.503400 0.751993 0.250544 Li\n0.987949 0.141443 0.136702 Li\n0.619150 0.893249 0.958730 Mn\n0.279694 0.477125 0.758008 Mn\n0.938079 0.487498 0.871866 Mn\n0.059866 0.011879 0.626062 Mn\n0.375828 0.602733 0.538280 Mn\n0.718380 0.018685 0.740291 Mn\n0.276479 0.993717 0.264741 Mn\n0.614568 0.396078 0.463291 Mn\n0.936188 0.989916 0.368174 Mn\n0.064493 0.516561 0.133011 Mn\n0.732561 0.506259 0.241084 Mn\n0.383798 0.101427 0.034829 Mn\n0.120619 0.233456 0.892424 P\n0.333012 0.869570 0.744081 P\n0.711546 0.277360 0.980529 P\n0.665363 0.630367 0.755473 P\n0.124849 0.739908 0.394392 P\n0.288409 0.222778 0.520233 P\n0.711388 0.771665 0.478141 P\n0.875189 0.265898 0.608397 P\n0.342797 0.379216 0.248644 P\n0.288143 0.728025 0.021180 P\n0.655121 0.115815 0.246361 P\n0.880546 0.767894 0.109112 P\n0.036816 0.355620 0.952851 O\n0.390978 0.931177 0.875879 O\n0.164910 0.635014 0.903461 O\n0.159288 0.131163 0.970531 O\n0.155336 0.882005 0.707800 O\n0.539721 0.279241 0.001400 O\n0.275138 0.331577 0.868245 O\n0.457934 0.957805 0.689831 O\n0.006053 0.386167 0.716100 O\n0.693060 0.815600 0.799152 O\n0.307862 0.685275 0.702204 O\n0.542926 0.543201 0.811208 O\n0.733279 0.366647 0.891094 O\n0.036349 0.862335 0.448899 O\n0.729871 0.110260 0.929800 O\n0.843525 0.618519 0.792544 O\n0.163687 0.656872 0.483143 O\n0.274105 0.390953 0.572492 O\n0.834295 0.865313 0.596319 O\n0.606428 0.570205 0.624080 O\n0.265594 0.135346 0.611242 O\n0.540391 0.771298 0.494406 O\n0.279188 0.833133 0.366016 O\n0.010707 0.892038 0.215923 O\n0.991907 0.111962 0.784142 O\n0.723080 0.165122 0.634459 O\n0.460393 0.220319 0.499825 O\n0.730219 0.849962 0.381218 O\n0.394914 0.428175 0.381963 O\n0.168081 0.135152 0.400193 O\n0.734460 0.602374 0.433674 O\n0.831224 0.370506 0.535149 O\n0.165359 0.386193 0.207453 O\n0.265708 0.897662 0.065806 O\n0.959182 0.146109 0.545231 O\n0.270333 0.650501 0.118798 O\n0.471510 0.489412 0.208545 O\n0.669294 0.294752 0.299201 O\n0.324753 0.197570 0.199718 O\n0.999050 0.614952 0.286331 O\n0.530535 0.003907 0.288135 O\n0.727476 0.673837 0.137680 O\n0.458592 0.725661 0.005190 O\n0.828158 0.094893 0.271036 O\n0.846239 0.864812 0.027251 O\n0.834984 0.362416 0.100819 O\n0.596849 0.070582 0.112713 O\n0.964289 0.643373 0.051419 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.4179499339011064,
"density_atomic": 0.08722911895365744,
"volume": 894.1968110607579,
"volume_molar": 6.903819311988473,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.32079003,
"energy_per_atom": -7.952830641410257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.32879003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.589000Z",
"spacegroup": 1
},
{
"id": "mp-675757",
"created_at": "2022-09-04T14:40:15.408621Z",
"structure_string": "Ba2 As6 O11\n1.0\n7.022324 0.000000 0.000000\n1.458913 6.880734 0.000000\n2.081173 0.668975 7.171044\nBa As O\n2 6 11\ndirect\n0.718688 0.815021 0.594914 Ba\n0.497171 0.313039 0.001402 Ba\n0.133058 0.448157 0.407845 As\n0.226891 0.696789 0.687036 As\n0.872591 0.864138 0.050664 As\n0.070986 0.137690 0.975351 As\n0.726798 0.305475 0.360258 As\n0.354690 0.824461 0.217012 As\n0.461432 0.928132 0.379169 O\n0.218108 0.073134 0.155491 O\n0.075226 0.680911 0.931409 O\n0.515223 0.459877 0.314931 O\n0.092892 0.488765 0.644118 O\n0.857004 0.475290 0.427321 O\n0.453058 0.577022 0.739305 O\n0.857723 0.308457 0.102103 O\n0.122474 0.725034 0.323641 O\n0.733729 0.981380 0.884943 O\n0.359958 0.024027 0.551988 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.313988571648394,
"density_atomic": 0.05483471384683706,
"volume": 346.4958357049208,
"volume_molar": 10.982351028257195,
"formula_full": "Ba2 As6 O11",
"formula_reduced": "Ba2As6O11",
"formula_anonymous": "A2B6C11",
"energy": -113.44996267000002,
"energy_per_atom": -5.971050666842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.67896267,
"band_gap": 1.7849000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.887000Z",
"spacegroup": 1
},
{
"id": "mp-1074122",
"created_at": "2022-09-04T14:40:15.437938Z",
"structure_string": "Mg8 Si14\n1.0\n4.060992 0.000000 0.000000\n0.367462 8.132392 0.000000\n1.106330 1.475399 12.624182\nMg Si\n8 14\ndirect\n0.137509 0.131378 0.083903 Mg\n0.492484 0.390819 0.539194 Mg\n0.941377 0.163031 0.688958 Mg\n0.026454 0.642213 0.386570 Mg\n0.075024 0.500393 0.174242 Mg\n0.431678 0.412293 0.783257 Mg\n0.966566 0.827068 0.568953 Mg\n0.057685 0.176281 0.384790 Mg\n0.625034 0.381738 0.010957 Si\n0.405031 0.747012 0.015117 Si\n0.099672 0.544462 0.949029 Si\n0.749025 0.154802 0.904230 Si\n0.495833 0.877642 0.424728 Si\n0.473914 0.053604 0.569940 Si\n0.275238 0.988043 0.895030 Si\n0.202335 0.825138 0.186339 Si\n0.560423 0.432321 0.331122 Si\n0.880745 0.685596 0.780299 Si\n0.961594 0.501183 0.642011 Si\n0.590025 0.254032 0.202043 Si\n0.672913 0.956541 0.240081 Si\n0.386688 0.858000 0.735622 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3404779015185766,
"density_atomic": 0.05276780090713696,
"volume": 416.92091809390627,
"volume_molar": 11.412529338863338,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.92314772,
"energy_per_atom": -3.8601430781818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.91714772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.998000Z",
"spacegroup": 1
},
{
"id": "mp-776634",
"created_at": "2022-09-04T14:40:15.394748Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n-9.104295 0.000000 0.000000\n4.535414 7.919372 0.000000\n-0.043542 -0.401089 -10.447898\nLi Mn B O\n9 12 12 36\ndirect\n0.963531 0.895844 0.340641 Li\n0.393887 0.780073 0.090731 Li\n0.727960 0.444293 0.595651 Li\n0.628066 0.227913 0.338084 Li\n0.289466 0.563046 0.326255 Li\n0.275207 0.568522 0.840724 Li\n0.594376 0.229321 0.832643 Li\n0.036866 0.098916 0.078431 Li\n0.046542 0.106154 0.588033 Li\n0.652047 0.903815 0.876392 Mn\n0.722217 0.748486 0.121396 Mn\n0.948535 0.580367 0.866757 Mn\n0.295953 0.901909 0.366171 Mn\n0.617123 0.552848 0.369317 Mn\n0.946763 0.228102 0.371908 Mn\n0.389847 0.451684 0.624664 Mn\n0.070942 0.784837 0.617501 Mn\n0.687842 0.087033 0.613261 Mn\n0.403115 0.132892 0.116748 Mn\n0.040363 0.443917 0.115457 Mn\n0.246696 0.200691 0.861727 Mn\n0.616532 0.883485 0.363440 B\n0.952361 0.558202 0.376996 B\n0.729903 0.779630 0.633247 B\n0.297698 0.890395 0.875275 B\n0.923889 0.221531 0.876646 B\n0.600068 0.546617 0.862659 B\n0.074530 0.797146 0.114713 B\n0.732480 0.102815 0.128319 B\n0.377032 0.437863 0.121592 B\n0.281643 0.228548 0.388327 B\n0.384701 0.122457 0.618380 B\n0.038004 0.430193 0.641414 B\n0.985268 0.878699 0.141241 O\n0.899078 0.870487 0.617055 O\n0.992626 0.635087 0.051818 O\n0.659611 0.939542 0.067487 O\n0.719747 0.814331 0.331042 O\n0.640158 0.854033 0.689904 O\n0.949279 0.518980 0.676920 O\n0.670325 0.707784 0.917994 O\n0.314808 0.959566 0.568816 O\n0.636588 0.608686 0.589968 O\n0.444888 0.790513 0.350597 O\n0.781033 0.457529 0.400663 O\n0.948916 0.268221 0.587665 O\n0.379662 0.801863 0.896783 O\n0.242445 0.865840 0.153625 O\n0.691783 0.465771 0.860136 O\n0.904549 0.184165 0.160706 O\n0.541194 0.499345 0.168984 O\n0.130605 0.808954 0.825549 O\n0.431446 0.469790 0.814647 O\n0.750019 0.145303 0.843095 O\n0.301513 0.536813 0.129685 O\n0.638060 0.175573 0.158616 O\n0.034214 0.731324 0.405526 O\n0.360390 0.403237 0.433001 O\n0.557175 0.219895 0.637970 O\n0.691051 0.052384 0.409844 O\n0.209406 0.511822 0.659348 O\n0.287412 0.272046 0.069657 O\n0.384576 0.169859 0.338487 O\n0.045433 0.485678 0.327202 O\n0.278311 0.189171 0.652354 O\n0.372607 0.064432 0.902749 O\n0.015337 0.395077 0.904244 O\n0.109295 0.130214 0.395734 O\n0.992736 0.119271 0.887405 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1465869378811258,
"density_atomic": 0.0915973905451176,
"volume": 753.2965687053395,
"volume_molar": 6.574576769229806,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.2237476,
"energy_per_atom": -8.061213733333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.4757476,
"band_gap": 0.3217000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.9361708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.513000Z",
"spacegroup": 1
},
{
"id": "mp-768596",
"created_at": "2022-09-04T14:40:15.493679Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.980826 -0.076917 0.062302\n-0.105207 8.257076 0.102782\n3.678033 4.134566 6.272755\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.375200 0.191714 0.367559 Li\n0.865902 0.679208 0.061499 Li\n0.884687 0.928388 0.375193 Li\n0.878634 0.248794 0.811395 Li\n0.563887 0.860869 0.285025 Mn\n0.430008 0.135885 0.724760 Mn\n0.048180 0.356104 0.298787 V\n0.963674 0.651710 0.690625 V\n0.248654 0.049715 0.208342 P\n0.251080 0.464734 0.496450 P\n0.253812 0.751112 0.792355 P\n0.754324 0.249286 0.207092 P\n0.748196 0.530688 0.504544 P\n0.752896 0.957625 0.777378 P\n0.101338 0.845712 0.378544 O\n0.262531 0.133183 0.994696 O\n0.193748 0.185475 0.292841 O\n0.185580 0.491591 0.343787 O\n0.100151 0.466182 0.686462 O\n0.099012 0.774730 0.743066 O\n0.418667 0.033738 0.211006 O\n0.281481 0.263417 0.587697 O\n0.421938 0.627716 0.368280 O\n0.182391 0.537937 0.998628 O\n0.262224 0.893598 0.857218 O\n0.418122 0.786165 0.603197 O\n0.578719 0.209727 0.390070 O\n0.742877 0.114426 0.128952 O\n0.818600 0.466874 0.012386 O\n0.574982 0.372009 0.640350 O\n0.733884 0.739292 0.391841 O\n0.578007 0.972919 0.799207 O\n0.893079 0.203231 0.275037 O\n0.885712 0.516486 0.318863 O\n0.817335 0.507542 0.656495 O\n0.819837 0.831482 0.685808 O\n0.745784 0.870972 0.992517 O\n0.893791 0.168873 0.616655 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9258303116916595,
"density_atomic": 0.08272686864024346,
"volume": 459.3429030325276,
"volume_molar": 7.27954636623398,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.52658695,
"energy_per_atom": -7.724383867105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.30258695,
"band_gap": 0.891,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.321000Z",
"spacegroup": 1
},
{
"id": "mp-1074344",
"created_at": "2022-09-04T14:40:15.547551Z",
"structure_string": "Mg16 Si12\n1.0\n-6.596491 0.000000 0.000000\n2.015193 6.871714 0.000000\n-0.471021 -1.625856 -12.364523\nMg Si\n16 12\ndirect\n0.695714 0.860815 0.888637 Mg\n0.522214 0.396892 0.907180 Mg\n0.089274 0.920132 0.362207 Mg\n0.113200 0.546821 0.198416 Mg\n0.207997 0.953194 0.838283 Mg\n0.002672 0.281703 0.897729 Mg\n0.555982 0.811509 0.411303 Mg\n0.432964 0.304991 0.412677 Mg\n0.405409 0.792348 0.641481 Mg\n0.337909 0.290184 0.673236 Mg\n0.927153 0.937438 0.117414 Mg\n0.842674 0.204237 0.310880 Mg\n0.949292 0.494825 0.698365 Mg\n0.914878 0.928515 0.648686 Mg\n0.607588 0.524536 0.199916 Mg\n0.463550 0.926729 0.194755 Mg\n0.668055 0.160024 0.558102 Si\n0.156197 0.566925 0.473700 Si\n0.351786 0.125560 0.039331 Si\n0.858131 0.575431 0.025422 Si\n0.302843 0.603973 0.827906 Si\n0.636982 0.140320 0.755671 Si\n0.828736 0.571510 0.394527 Si\n0.240222 0.222615 0.219355 Si\n0.663521 0.558012 0.572978 Si\n0.037372 0.221418 0.514466 Si\n0.234739 0.732854 0.010949 Si\n0.733898 0.203327 0.070555 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1506714338249022,
"density_atomic": 0.04995772056016222,
"volume": 560.4739304764845,
"volume_molar": 12.054474648713727,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.95068211,
"energy_per_atom": -3.1410957896428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.80268211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.317000Z",
"spacegroup": 1
},
{
"id": "mp-735808",
"created_at": "2022-09-04T14:40:15.642310Z",
"structure_string": "Na2 Ca29 Zr1 Si16 O56 F16\n1.0\n7.750275 0.000000 0.000000\n0.283484 11.377402 0.000000\n1.907185 1.569571 20.074066\nNa Ca Zr Si O F\n2 29 1 16 56 16\ndirect\n0.848981 0.136926 0.444563 Na\n0.369249 0.625318 0.302906 Na\n0.162479 0.577670 0.924018 Ca\n0.354545 0.005259 0.661365 Ca\n0.327885 0.727116 0.782789 Ca\n0.410975 0.118646 0.956790 Ca\n0.607888 0.861001 0.521645 Ca\n0.685862 0.353150 0.712827 Ca\n0.711439 0.923896 0.820349 Ca\n0.838539 0.991307 0.157900 Ca\n0.583380 0.425852 0.912069 Ca\n0.840037 0.648344 0.184016 Ca\n0.912332 0.602618 0.576617 Ca\n0.794527 0.082821 0.633455 Ca\n0.097627 0.848980 0.010423 Ca\n0.808560 0.598323 0.782875 Ca\n0.133853 0.421539 0.226527 Ca\n0.901221 0.132996 0.989774 Ca\n0.161021 0.897939 0.323192 Ca\n0.091976 0.453572 0.426390 Ca\n0.102567 0.915952 0.536762 Ca\n0.189813 0.378225 0.756000 Ca\n0.424782 0.548913 0.100934 Ca\n0.137421 0.001342 0.830998 Ca\n0.282068 0.079838 0.187336 Ca\n0.429744 0.181884 0.493617 Ca\n0.395587 0.533253 0.589944 Ca\n0.572042 0.871695 0.054013 Ca\n0.619660 0.353105 0.248108 Ca\n0.629260 0.995944 0.327710 Ca\n0.870084 0.386581 0.079971 Ca\n0.639933 0.506739 0.405018 Zr\n0.457639 0.126474 0.773473 Si\n0.537475 0.734341 0.910849 Si\n0.750044 0.350629 0.514656 Si\n0.670061 0.772155 0.660089 Si\n0.963564 0.156244 0.271731 Si\n0.936111 0.739924 0.422479 Si\n0.767398 0.196227 0.863827 Si\n0.781255 0.622139 0.010528 Si\n0.245701 0.352553 0.998315 Si\n0.228638 0.784796 0.144559 Si\n0.022696 0.312330 0.618606 Si\n0.991071 0.841780 0.716781 Si\n0.226045 0.143733 0.377857 Si\n0.293661 0.684634 0.464307 Si\n0.485578 0.247653 0.102593 Si\n0.512023 0.865421 0.223595 Si\n0.078164 0.270986 0.017655 O\n0.265077 0.184372 0.785920 O\n0.214722 0.804101 0.886719 O\n0.228559 0.477363 0.033702 O\n0.340021 0.808292 0.939617 O\n0.293762 0.377148 0.918460 O\n0.679172 0.221243 0.541048 O\n0.628882 0.685769 0.602194 O\n0.430581 0.982012 0.780128 O\n0.602715 0.727023 0.736302 O\n0.559993 0.166829 0.701146 O\n0.455548 0.610428 0.892389 O\n0.574612 0.155463 0.835548 O\n0.756532 0.184499 0.280977 O\n0.603375 0.705681 0.991100 O\n0.880621 0.843387 0.369167 O\n0.590388 0.449496 0.513863 O\n0.878125 0.070373 0.864375 O\n0.907691 0.771161 0.500802 O\n0.826942 0.361715 0.435697 O\n0.609469 0.906254 0.636838 O\n0.913802 0.395863 0.553958 O\n0.894925 0.772215 0.658208 O\n0.125808 0.584169 0.148533 O\n0.996444 0.018497 0.251271 O\n0.161164 0.411004 0.634447 O\n0.953546 0.774346 0.791452 O\n0.149753 0.668085 0.202153 O\n0.860087 0.284871 0.795432 O\n0.089369 0.233170 0.216321 O\n0.863781 0.605331 0.419123 O\n0.904377 0.972965 0.723146 O\n0.926737 0.398220 0.816804 O\n0.033917 0.176359 0.346655 O\n0.160774 0.728927 0.404309 O\n0.333717 0.065605 0.322267 O\n0.321265 0.784781 0.514908 O\n0.155286 0.206762 0.571424 O\n0.048939 0.853519 0.126733 O\n0.197717 0.569726 0.505908 O\n0.104167 0.088748 0.608139 O\n0.429314 0.279813 0.021049 O\n0.199013 0.841014 0.694178 O\n0.302470 0.866604 0.204550 O\n0.582621 0.365957 0.120913 O\n0.493001 0.819330 0.300800 O\n0.533237 0.353135 0.369517 O\n0.565244 0.005024 0.213242 O\n0.397445 0.447037 0.379950 O\n0.483537 0.650140 0.427996 O\n0.736180 0.595001 0.091032 O\n0.655520 0.147924 0.074462 O\n0.784525 0.495429 0.976846 O\n0.826009 0.175159 0.099686 O\n0.647766 0.802561 0.169333 O\n0.959264 0.691013 0.988271 O\n0.155107 0.035881 0.944800 F\n0.443964 0.452399 0.690369 F\n0.597321 0.042781 0.434512 F\n0.596053 0.454495 0.801910 F\n0.859042 0.436608 0.194403 F\n0.603173 0.977448 0.953607 F\n0.837032 0.997238 0.533593 F\n0.836906 0.520225 0.683447 F\n0.088617 0.495853 0.320026 F\n0.131394 0.013623 0.431085 F\n0.352569 0.009255 0.060677 F\n0.164447 0.563411 0.804158 F\n0.408328 0.487200 0.219740 F\n0.391932 0.005967 0.547247 F\n0.688015 0.548858 0.297961 F\n0.846133 0.949079 0.040654 F\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.7662732667070578,
"density_atomic": 0.06779312946968889,
"volume": 1770.0908770357535,
"volume_molar": 8.883113682917633,
"formula_full": "Na2 Ca29 Zr1 Si16 O56 F16",
"formula_reduced": "Na2Ca29ZrSi16(O7F2)8",
"formula_anonymous": "AB2C16D16E29F56",
"energy": -830.71986545,
"energy_per_atom": -6.922665545416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -797.28786545,
"band_gap": 2.3014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.842000Z",
"spacegroup": 1
},
{
"id": "mp-754023",
"created_at": "2022-09-04T14:40:15.571872Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.412864 0.032197 -0.027547\n-2.723522 1.556854 4.823458\n2.633126 -7.840047 4.794243\nLi Mn O F\n3 5 1 11\ndirect\n0.139271 0.850510 0.575823 Li\n0.840191 0.128015 0.444081 Li\n0.853661 0.620944 0.924901 Li\n0.122089 0.360280 0.069154 Mn\n0.381517 0.917044 0.175853 Mn\n0.353796 0.378128 0.670342 Mn\n0.643360 0.611506 0.324579 Mn\n0.660766 0.118932 0.829590 Mn\n0.746571 0.228223 0.019909 O\n0.064841 0.532203 0.711457 F\n0.041645 0.020751 0.227175 F\n0.449129 0.871704 0.381801 F\n0.537907 0.615756 0.125901 F\n0.245471 0.270599 0.470089 F\n0.233455 0.780504 0.975866 F\n0.756110 0.721053 0.523999 F\n0.452587 0.394736 0.869023 F\n0.563152 0.130750 0.627688 F\n0.955434 0.479256 0.282305 F\n0.959048 0.969106 0.770464 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5213123507894846,
"density_atomic": 0.08148334255299455,
"volume": 245.4489392969188,
"volume_molar": 7.390640309193702,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -134.84005385,
"energy_per_atom": -6.7420026925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.73105385,
"band_gap": 2.0535,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.0053555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.236000Z",
"spacegroup": 1
}
]
}