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=-decomposes_to&page=10194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10192",
"results": [
{
"id": "mp-1245147",
"created_at": "2022-09-04T14:41:46.203377Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.017775 0.050369 -0.259448\n0.060050 10.936053 -0.087497\n-0.247472 -0.131132 9.342882\nCr Fe O\n16 16 48\ndirect\n0.922351 0.107473 0.492142 Cr\n0.452265 0.270743 0.964777 Cr\n0.749721 0.279315 0.963443 Cr\n0.629285 0.288298 0.313554 Cr\n0.869743 0.968715 0.740894 Cr\n0.237360 0.553984 0.544198 Cr\n0.942570 0.719830 0.647210 Cr\n0.226139 0.271681 0.589463 Cr\n0.169194 0.100288 0.353590 Cr\n0.757180 0.712327 0.284494 Cr\n0.441646 0.435047 0.722653 Cr\n0.942764 0.434380 0.493432 Cr\n0.664869 0.572959 0.598238 Cr\n0.983936 0.070662 0.062850 Cr\n0.443435 0.968210 0.275289 Cr\n0.408246 0.026176 0.750700 Cr\n0.600251 0.488786 0.122701 Fe\n0.151655 0.771284 0.890646 Fe\n0.163759 0.885538 0.603769 Fe\n0.805706 0.802060 0.953733 Fe\n0.715105 0.262196 0.658387 Fe\n0.620411 0.024904 0.986536 Fe\n0.318550 0.388737 0.305146 Fe\n0.496560 0.738327 0.858669 Fe\n0.623202 0.846547 0.567761 Fe\n0.014128 0.609111 0.123738 Fe\n0.128968 0.279840 0.004831 Fe\n0.230871 0.014797 0.989687 Fe\n0.910268 0.391576 0.186109 Fe\n0.097834 0.847115 0.236375 Fe\n0.833068 0.526454 0.853002 Fe\n0.291129 0.511231 0.998668 Fe\n0.260994 0.555646 0.357897 O\n0.111474 0.435887 0.596182 O\n0.324905 0.326791 0.797527 O\n0.819539 0.116841 0.681044 O\n0.777307 0.822666 0.718374 O\n0.638262 0.623752 0.790854 O\n0.611431 0.840718 0.970316 O\n0.323861 0.684039 0.940935 O\n0.484200 0.874998 0.410160 O\n0.581911 0.004531 0.198559 O\n0.093621 0.464598 0.046063 O\n0.927589 0.748008 0.224721 O\n0.607932 0.207333 0.837079 O\n0.261863 0.928387 0.790462 O\n0.105586 0.117119 0.558831 O\n0.888723 0.283820 0.529519 O\n0.601337 0.411058 0.635619 O\n0.825172 0.348591 0.801216 O\n0.082944 0.118168 0.897620 O\n0.768601 0.397688 0.323543 O\n0.177070 0.916725 0.410207 O\n0.407319 0.089046 0.941211 O\n0.376986 0.586893 0.683724 O\n0.687962 0.697220 0.461172 O\n0.916756 0.244106 0.076595 O\n0.024592 0.869235 0.741351 O\n0.191057 0.277917 0.378234 O\n0.139166 0.701297 0.596931 O\n0.492116 0.877806 0.712158 O\n0.638128 0.200053 0.462296 O\n0.994957 0.498115 0.324979 O\n0.313779 0.338165 0.096774 O\n0.859195 0.549938 0.611578 O\n0.353654 0.396854 0.538469 O\n0.611274 0.247296 0.114004 O\n0.165909 0.117437 0.145084 O\n0.774195 0.447435 0.045388 O\n0.368529 0.133644 0.626445 O\n0.492782 0.451141 0.948103 O\n0.972528 0.093948 0.310369 O\n0.079057 0.901639 0.038897 O\n0.824806 0.999397 0.943988 O\n0.331796 0.906722 0.153632 O\n0.946542 0.671020 0.927274 O\n0.879349 0.950934 0.524950 O\n0.374596 0.096748 0.337609 O\n0.638296 0.651984 0.152391 O\n0.510348 0.421897 0.287689 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.0484690975648805,
"density_atomic": 0.07822305020771798,
"volume": 1022.7164472308789,
"volume_molar": 7.698678003489332,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -653.74318846,
"energy_per_atom": -8.171789855750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.68718846,
"band_gap": 0.4340999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 110.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.259000Z",
"spacegroup": 1
},
{
"id": "mp-1027609",
"created_at": "2022-09-04T14:41:46.207476Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.655475 -2.867367 0.000000\n1.655475 2.867367 0.000000\n0.000000 0.000000 37.784886\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.708665 Te\n0.333333 0.666667 0.606925 Te\n0.333333 0.666667 0.093921 Mo\n0.666667 0.333333 0.281798 Mo\n0.333333 0.666667 0.469396 W\n0.666667 0.333333 0.657797 W\n0.666667 0.333333 0.424819 Se\n0.666667 0.333333 0.514087 Se\n0.333333 0.666667 0.322211 S\n0.666667 0.333333 0.053478 S\n0.666667 0.333333 0.134315 S\n0.333333 0.666667 0.241336 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.096343909415041,
"density_atomic": 0.03345239565586374,
"volume": 358.71870354064066,
"volume_molar": 18.002121049720404,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -86.84216693,
"energy_per_atom": -7.236847244166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.88616693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.815000Z",
"spacegroup": 156
},
{
"id": "mp-667336",
"created_at": "2022-09-04T14:41:46.210013Z",
"structure_string": "Cs16 Zr12 Te64\n1.0\n19.784849 0.000000 0.000000\n0.000000 12.217208 0.000000\n0.000000 8.968954 15.578705\nCs Zr Te\n16 12 64\ndirect\n0.845822 0.833226 0.085954 Cs\n0.345822 0.166774 0.414046 Cs\n0.140780 0.307610 0.556853 Cs\n0.140060 0.745757 0.604533 Cs\n0.626837 0.266426 0.654110 Cs\n0.640780 0.692390 0.943147 Cs\n0.126837 0.733574 0.845890 Cs\n0.859940 0.254243 0.395467 Cs\n0.373163 0.733574 0.345890 Cs\n0.654178 0.833226 0.585954 Cs\n0.359220 0.307610 0.056853 Cs\n0.859220 0.692390 0.443147 Cs\n0.640060 0.254243 0.895467 Cs\n0.873163 0.266426 0.154110 Cs\n0.154178 0.166774 0.914046 Cs\n0.359940 0.745757 0.104533 Cs\n0.116078 0.899069 0.251467 Zr\n0.383922 0.899069 0.751467 Zr\n0.114595 0.239912 0.230708 Zr\n0.382891 0.584792 0.708022 Zr\n0.385405 0.239912 0.730708 Zr\n0.885405 0.760088 0.769292 Zr\n0.117109 0.584792 0.208022 Zr\n0.883922 0.100931 0.748533 Zr\n0.617109 0.415208 0.291978 Zr\n0.616078 0.100931 0.248533 Zr\n0.614595 0.760088 0.269292 Zr\n0.882891 0.415208 0.791978 Zr\n0.052519 0.324336 0.342514 Te\n0.229107 0.425246 0.198206 Te\n0.323711 0.781952 0.542780 Te\n0.958279 0.000300 0.649872 Te\n0.547369 0.516943 0.391955 Te\n0.823711 0.218048 0.957220 Te\n0.467067 0.455591 0.270139 Te\n0.238597 0.972754 0.146417 Te\n0.236416 0.511562 0.317279 Te\n0.770893 0.574754 0.801794 Te\n0.772758 0.947460 0.731774 Te\n0.432253 0.851684 0.610509 Te\n0.652532 0.624454 0.454540 Te\n0.967067 0.544409 0.229861 Te\n0.729107 0.574754 0.301794 Te\n0.736416 0.488438 0.182721 Te\n0.034086 0.059448 0.775503 Te\n0.947481 0.675664 0.657486 Te\n0.152532 0.375546 0.045460 Te\n0.965914 0.940552 0.224497 Te\n0.319676 0.697974 0.912301 Te\n0.932253 0.148316 0.889491 Te\n0.847468 0.624454 0.954540 Te\n0.272758 0.052540 0.768226 Te\n0.180324 0.697974 0.412301 Te\n0.067747 0.851684 0.110509 Te\n0.532933 0.544409 0.729861 Te\n0.176289 0.781952 0.042780 Te\n0.933318 0.367330 0.651021 Te\n0.054254 0.161049 0.114856 Te\n0.763584 0.488438 0.682721 Te\n0.465914 0.059448 0.275503 Te\n0.261403 0.972754 0.646417 Te\n0.541721 0.000300 0.149872 Te\n0.047369 0.483057 0.108045 Te\n0.761403 0.027246 0.853583 Te\n0.032933 0.455591 0.770139 Te\n0.646218 0.899078 0.081390 Te\n0.567747 0.148316 0.389491 Te\n0.738597 0.027246 0.353583 Te\n0.347468 0.375546 0.545460 Te\n0.458279 0.999700 0.850128 Te\n0.146218 0.100922 0.418610 Te\n0.447481 0.324336 0.842514 Te\n0.353782 0.100922 0.918610 Te\n0.445746 0.161049 0.614856 Te\n0.452631 0.483057 0.608045 Te\n0.433318 0.632670 0.848979 Te\n0.945746 0.838951 0.885144 Te\n0.041721 0.999700 0.350128 Te\n0.227242 0.052540 0.268226 Te\n0.727242 0.947460 0.231774 Te\n0.066682 0.632670 0.348979 Te\n0.270893 0.425246 0.698206 Te\n0.566682 0.367330 0.151021 Te\n0.676289 0.218048 0.457220 Te\n0.263584 0.511562 0.817279 Te\n0.952631 0.516943 0.891955 Te\n0.552519 0.675664 0.157486 Te\n0.853782 0.899078 0.581390 Te\n0.819676 0.302026 0.587699 Te\n0.680324 0.302026 0.087699 Te\n0.534086 0.940552 0.724497 Te\n0.554254 0.838951 0.385144 Te\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Cs",
"Zr",
"Te"
],
"chemical_system": "Cs-Te-Zr",
"density": 5.021625200428186,
"density_atomic": 0.024431591926794866,
"volume": 3765.616267481155,
"volume_molar": 24.648990446649265,
"formula_full": "Cs16 Zr12 Te64",
"formula_reduced": "Cs4Zr3Te16",
"formula_anonymous": "A3B4C16",
"energy": -413.34327292000006,
"energy_per_atom": -4.4928616621739135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.3352729200001,
"band_gap": 0.8069999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1585803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.447000Z",
"spacegroup": 14
},
{
"id": "mp-862975",
"created_at": "2022-09-04T14:41:47.183480Z",
"structure_string": "Pm1 Zn2 Cd1\n1.0\n0.000000 3.466802 3.466802\n3.466802 0.000000 3.466802\n3.466802 3.466802 0.000000\nPm Zn Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Zn",
"Cd"
],
"chemical_system": "Cd-Pm-Zn",
"density": 7.736062321670125,
"density_atomic": 0.0480001815890411,
"volume": 83.33301807577408,
"volume_molar": 12.546079120198396,
"formula_full": "Pm1 Zn2 Cd1",
"formula_reduced": "PmZn2Cd",
"formula_anonymous": "ABC2",
"energy": -9.52974612,
"energy_per_atom": -2.38243653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.52974612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.126000Z",
"spacegroup": 225
},
{
"id": "mp-764730",
"created_at": "2022-09-04T14:41:46.180156Z",
"structure_string": "Li12 V4 O12 F4\n1.0\n4.042800 4.243214 0.000000\n-4.042800 4.243214 0.000000\n0.000000 4.235682 8.443068\nLi V O F\n12 4 12 4\ndirect\n0.552716 0.306008 0.138409 Li\n0.306008 0.552716 0.638409 Li\n0.187917 0.936229 0.375430 Li\n0.562106 0.825742 0.121946 Li\n0.174258 0.437894 0.378054 Li\n0.063771 0.812083 0.124570 Li\n0.936229 0.187917 0.875430 Li\n0.825742 0.562106 0.621946 Li\n0.437894 0.174258 0.878054 Li\n0.812083 0.063771 0.624570 Li\n0.693992 0.447284 0.361591 Li\n0.447284 0.693992 0.861591 Li\n0.060095 0.293600 0.121924 V\n0.293600 0.060095 0.621924 V\n0.706400 0.939905 0.378076 V\n0.939905 0.706400 0.878076 V\n0.814367 0.070324 0.139910 O\n0.070324 0.814367 0.639910 O\n0.300316 0.089223 0.118405 O\n0.840614 0.558107 0.114017 O\n0.089223 0.300316 0.618405 O\n0.558107 0.840614 0.614017 O\n0.441893 0.159386 0.385983 O\n0.910777 0.699684 0.381595 O\n0.159386 0.441893 0.885983 O\n0.699684 0.910777 0.881595 O\n0.929676 0.185633 0.360090 O\n0.185633 0.929676 0.860090 O\n0.444993 0.693768 0.367384 F\n0.693768 0.444993 0.867384 F\n0.306232 0.555007 0.132616 F\n0.555007 0.306232 0.632616 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1817742128360096,
"density_atomic": 0.11046952923250221,
"volume": 289.6726384399672,
"volume_molar": 5.4514043843939675,
"formula_full": "Li12 V4 O12 F4",
"formula_reduced": "Li3VO3F",
"formula_anonymous": "ABC3D3",
"energy": -209.92148115,
"energy_per_atom": -6.5600462859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.02948115,
"band_gap": 2.6457,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9989485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.862000Z",
"spacegroup": 15
},
{
"id": "mp-1192737",
"created_at": "2022-09-04T14:41:46.217495Z",
"structure_string": "Li8 Mn2 Sn4 Se14\n1.0\n3.674445 9.202657 0.000000\n-3.674445 9.202657 0.000000\n0.000000 0.615240 10.857226\nLi Mn Sn Se\n8 2 4 14\ndirect\n0.527320 0.181429 0.412369 Li\n0.181429 0.527320 0.912369 Li\n0.915847 0.216964 0.335591 Li\n0.216964 0.915847 0.835591 Li\n0.682052 0.309523 0.697678 Li\n0.309523 0.682052 0.197678 Li\n0.041048 0.383902 0.614934 Li\n0.383902 0.041048 0.114934 Li\n0.929765 0.635577 0.259021 Mn\n0.635577 0.929765 0.759021 Mn\n0.471736 0.809870 0.470141 Sn\n0.809870 0.471736 0.970141 Sn\n0.079429 0.767594 0.538282 Sn\n0.767594 0.079429 0.038282 Sn\n0.368764 0.690727 0.635530 Se\n0.690727 0.368764 0.135530 Se\n0.218794 0.549607 0.350016 Se\n0.549607 0.218794 0.850016 Se\n0.997534 0.644927 0.708830 Se\n0.644927 0.997534 0.208830 Se\n0.273654 0.940527 0.278398 Se\n0.940527 0.273654 0.778398 Se\n0.416178 0.074901 0.573300 Se\n0.074901 0.416178 0.073300 Se\n0.836333 0.514213 0.416512 Se\n0.514213 0.836333 0.916512 Se\n0.795036 0.131250 0.497729 Se\n0.131250 0.795036 0.997729 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"Se"
],
"chemical_system": "Li-Mn-Se-Sn",
"density": 3.9478522537922007,
"density_atomic": 0.03813328077284612,
"volume": 734.2667463308899,
"volume_molar": 15.792348934970832,
"formula_full": "Li8 Mn2 Sn4 Se14",
"formula_reduced": "Li4MnSn2Se7",
"formula_anonymous": "AB2C4D7",
"energy": -127.13233005,
"energy_per_atom": -4.540440358928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.52433005,
"band_gap": 1.0650000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.000642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.270000Z",
"spacegroup": 9
},
{
"id": "mp-3764",
"created_at": "2022-09-04T14:41:46.220351Z",
"structure_string": "Te12 P8 O44\n1.0\n7.498667 0.000000 0.000000\n0.000000 10.145374 0.000000\n0.000000 1.767925 12.537597\nTe P O\n12 8 44\ndirect\n0.278457 0.132721 0.358909 Te\n0.778457 0.367279 0.641091 Te\n0.721543 0.867279 0.641091 Te\n0.221543 0.632721 0.358909 Te\n0.255919 0.946338 0.150549 Te\n0.755919 0.553662 0.849451 Te\n0.744081 0.053662 0.849451 Te\n0.244081 0.446338 0.150549 Te\n0.804749 0.030603 0.236499 Te\n0.304749 0.469397 0.763501 Te\n0.195251 0.969397 0.763501 Te\n0.695251 0.530603 0.236499 Te\n0.694778 0.231571 0.412597 P\n0.194778 0.268429 0.587403 P\n0.305222 0.768429 0.587403 P\n0.805222 0.731571 0.412597 P\n0.685733 0.826836 0.072759 P\n0.185733 0.673164 0.927241 P\n0.314267 0.173164 0.927241 P\n0.814267 0.326836 0.072759 P\n0.752226 0.211891 0.529912 O\n0.252226 0.288109 0.470088 O\n0.247774 0.788109 0.470088 O\n0.747774 0.711891 0.529912 O\n0.643385 0.377565 0.374694 O\n0.143385 0.122435 0.625306 O\n0.356615 0.622435 0.625306 O\n0.856615 0.877565 0.374694 O\n0.532605 0.131863 0.404760 O\n0.032605 0.368137 0.595240 O\n0.467395 0.868137 0.595240 O\n0.967395 0.631863 0.404760 O\n0.843247 0.182844 0.340488 O\n0.343247 0.317156 0.659512 O\n0.156753 0.817156 0.659512 O\n0.708878 0.673139 0.096252 O\n0.656753 0.682844 0.340488 O\n0.190325 0.636778 0.049386 O\n0.309675 0.136778 0.049386 O\n0.809675 0.363222 0.950614 O\n0.441852 0.549014 0.230082 O\n0.941852 0.950986 0.769918 O\n0.558148 0.450986 0.769918 O\n0.058148 0.049014 0.230082 O\n0.106335 0.519863 0.255777 O\n0.606335 0.980137 0.744223 O\n0.893665 0.480137 0.744223 O\n0.393665 0.019863 0.255777 O\n0.200852 0.780771 0.255163 O\n0.700852 0.719229 0.744837 O\n0.799148 0.219229 0.744837 O\n0.299148 0.280771 0.255163 O\n0.654439 0.395089 0.125456 O\n0.154439 0.104911 0.874544 O\n0.345561 0.604911 0.874544 O\n0.845561 0.895089 0.125456 O\n0.987796 0.371767 0.122162 O\n0.487796 0.128233 0.877838 O\n0.012204 0.628233 0.877838 O\n0.512204 0.871767 0.122162 O\n0.791122 0.173139 0.096252 O\n0.291122 0.326861 0.903748 O\n0.208878 0.826861 0.903748 O\n0.690325 0.863222 0.950614 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Te",
"P",
"O"
],
"chemical_system": "O-P-Te",
"density": 4.322679451713275,
"density_atomic": 0.06709861230949997,
"volume": 953.8200239491202,
"volume_molar": 8.97506006863777,
"formula_full": "Te12 P8 O44",
"formula_reduced": "Te3P2O11",
"formula_anonymous": "A2B3C11",
"energy": -427.28799444,
"energy_per_atom": -6.676374913125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.05999444,
"band_gap": 3.289,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.398000Z",
"spacegroup": 14
},
{
"id": "mp-1214291",
"created_at": "2022-09-04T14:41:46.266956Z",
"structure_string": "Be12 O24\n1.0\n5.058164 0.000000 0.000000\n0.000000 8.373553 0.000000\n0.000000 1.630994 10.487449\nBe O\n12 24\ndirect\n0.300864 0.512864 0.420825 Be\n0.800864 0.487136 0.579175 Be\n0.522014 0.715015 0.171542 Be\n0.022014 0.284985 0.828458 Be\n0.027302 0.908577 0.175717 Be\n0.527302 0.091423 0.824283 Be\n0.292613 0.984820 0.578986 Be\n0.792613 0.015180 0.421014 Be\n0.229816 0.418599 0.152438 Be\n0.729816 0.581401 0.847562 Be\n0.238235 0.766846 0.842711 Be\n0.738235 0.233154 0.157289 Be\n0.314122 0.855746 0.141177 O\n0.814122 0.144254 0.858823 O\n0.248360 0.831900 0.690883 O\n0.748360 0.168100 0.309117 O\n0.521991 0.953977 0.484384 O\n0.021991 0.046023 0.515616 O\n0.386074 0.922314 0.882297 O\n0.886074 0.077686 0.117703 O\n0.941217 0.373026 0.108513 O\n0.441217 0.626974 0.891487 O\n0.234886 0.414045 0.305690 O\n0.734886 0.585955 0.694310 O\n0.534401 0.448867 0.512797 O\n0.034401 0.551133 0.487203 O\n0.441160 0.286781 0.129407 O\n0.941160 0.713219 0.870593 O\n0.814580 0.780711 0.150776 O\n0.314580 0.219289 0.849224 O\n0.394601 0.579788 0.095803 O\n0.894601 0.420212 0.904197 O\n0.947468 0.916940 0.322235 O\n0.447468 0.083060 0.677765 O\n0.442296 0.649306 0.318283 O\n0.942296 0.350694 0.681717 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Be",
"O"
],
"chemical_system": "Be-O",
"density": 1.839746436240268,
"density_atomic": 0.08104569653252389,
"volume": 444.1938503860361,
"volume_molar": 7.430549699308583,
"formula_full": "Be12 O24",
"formula_reduced": "BeO2",
"formula_anonymous": "AB2",
"energy": -215.1661704,
"energy_per_atom": -5.976838066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.6781704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7850798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.711000Z",
"spacegroup": 4
},
{
"id": "mp-556051",
"created_at": "2022-09-04T14:41:46.267500Z",
"structure_string": "Rb24 Ge12 O36\n1.0\n13.758899 0.000000 0.000000\n0.000000 6.750394 0.000000\n0.000000 5.046435 16.215086\nRb Ge O\n24 12 36\ndirect\n0.413919 0.727197 0.028264 Rb\n0.144176 0.576535 0.995623 Rb\n0.495544 0.653794 0.279416 Rb\n0.355824 0.576535 0.495623 Rb\n0.697098 0.113201 0.198692 Rb\n0.302902 0.886799 0.801308 Rb\n0.586081 0.272803 0.971736 Rb\n0.615420 0.980389 0.418371 Rb\n0.086081 0.727197 0.528264 Rb\n0.004456 0.653794 0.779416 Rb\n0.995544 0.346206 0.220584 Rb\n0.913919 0.272803 0.471736 Rb\n0.802902 0.113201 0.698692 Rb\n0.115420 0.019611 0.081629 Rb\n0.882848 0.887147 0.360354 Rb\n0.644176 0.423465 0.504377 Rb\n0.884580 0.980389 0.918371 Rb\n0.617152 0.887147 0.860354 Rb\n0.197098 0.886799 0.301308 Rb\n0.504456 0.346206 0.720584 Rb\n0.384580 0.019611 0.581629 Rb\n0.382848 0.112853 0.139646 Rb\n0.855824 0.423465 0.004377 Rb\n0.117152 0.112853 0.639646 Rb\n0.652006 0.729425 0.100716 Ge\n0.253493 0.467884 0.713777 Ge\n0.152006 0.270575 0.399284 Ge\n0.347994 0.270575 0.899284 Ge\n0.753493 0.532116 0.786223 Ge\n0.246507 0.467884 0.213777 Ge\n0.882090 0.830130 0.135365 Ge\n0.847994 0.729425 0.600716 Ge\n0.746507 0.532116 0.286223 Ge\n0.117910 0.169870 0.864635 Ge\n0.382090 0.169870 0.364635 Ge\n0.617910 0.830130 0.635365 Ge\n0.541392 0.711801 0.580414 O\n0.639029 0.651521 0.739251 O\n0.561251 0.900502 0.113068 O\n0.805165 0.697905 0.836689 O\n0.829565 0.523791 0.698432 O\n0.938749 0.900502 0.613068 O\n0.958608 0.711801 0.080414 O\n0.230325 0.725012 0.657223 O\n0.264230 0.115299 0.418383 O\n0.366321 0.393159 0.974687 O\n0.582226 0.067194 0.647520 O\n0.082226 0.932806 0.852480 O\n0.633679 0.606841 0.025313 O\n0.133679 0.393159 0.474687 O\n0.769675 0.274988 0.342777 O\n0.269675 0.725012 0.157223 O\n0.730325 0.274988 0.842777 O\n0.305165 0.302095 0.663311 O\n0.735770 0.884701 0.581617 O\n0.458608 0.288199 0.419586 O\n0.417774 0.932806 0.352480 O\n0.170435 0.476209 0.301568 O\n0.866321 0.606841 0.525313 O\n0.139029 0.348479 0.760749 O\n0.329565 0.476209 0.801568 O\n0.194835 0.302095 0.163311 O\n0.061251 0.099498 0.386932 O\n0.860971 0.651521 0.239251 O\n0.694835 0.697905 0.336689 O\n0.764230 0.884701 0.081617 O\n0.670435 0.523791 0.198432 O\n0.235770 0.115299 0.918383 O\n0.917774 0.067194 0.147520 O\n0.041392 0.288199 0.919586 O\n0.360971 0.348479 0.260749 O\n0.438749 0.099498 0.886932 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb",
"density": 3.85786280835264,
"density_atomic": 0.04780798454325565,
"volume": 1506.024583296456,
"volume_molar": 12.596516706432782,
"formula_full": "Rb24 Ge12 O36",
"formula_reduced": "Rb2GeO3",
"formula_anonymous": "AB2C3",
"energy": -405.20963519,
"energy_per_atom": -5.627911599861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.47763519,
"band_gap": 3.2688,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.635000Z",
"spacegroup": 14
},
{
"id": "mp-1080748",
"created_at": "2022-09-04T14:41:46.278320Z",
"structure_string": "Sn1 N2 Cl6\n1.0\n0.000000 4.963228 4.963228\n4.963228 0.000000 4.963228\n4.963228 4.963228 0.000000\nSn N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.753033 0.753033 0.246967 Cl\n0.246967 0.753033 0.246967 Cl\n0.753033 0.246967 0.246967 Cl\n0.246967 0.246967 0.753033 Cl\n0.753033 0.246967 0.753033 Cl\n0.246967 0.753033 0.753033 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sn",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sn",
"density": 2.440925476874953,
"density_atomic": 0.036806102831621126,
"volume": 244.52466595479527,
"volume_molar": 16.361799529686188,
"formula_full": "Sn1 N2 Cl6",
"formula_reduced": "Sn(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -27.61241499,
"energy_per_atom": -3.06804611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.92841499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3581198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.938000Z",
"spacegroup": 225
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-569580",
"created_at": "2022-09-04T14:41:46.211474Z",
"structure_string": "Na4 La16 I28 N8\n1.0\n11.336306 0.000000 0.000000\n0.000000 12.158699 0.000000\n0.000000 0.000000 14.466365\nNa La I N\n4 16 28 8\ndirect\n0.547768 0.752038 0.592331 Na\n0.952232 0.752038 0.092331 Na\n0.047768 0.252038 0.907669 Na\n0.452232 0.252038 0.407669 Na\n0.086234 0.817033 0.602655 La\n0.623548 0.075479 0.083859 La\n0.106889 0.053226 0.412080 La\n0.393111 0.053226 0.912080 La\n0.621632 0.810646 0.913585 La\n0.378368 0.310646 0.086415 La\n0.123548 0.575479 0.416141 La\n0.913766 0.317033 0.397345 La\n0.606889 0.553226 0.087920 La\n0.413766 0.817033 0.102655 La\n0.121632 0.310646 0.586415 La\n0.893111 0.553226 0.587920 La\n0.586234 0.317033 0.897345 La\n0.376452 0.575479 0.916141 La\n0.878368 0.810646 0.413585 La\n0.876452 0.075479 0.583859 La\n0.574170 0.536511 0.752134 I\n0.689179 0.287394 0.527828 I\n0.651894 0.956543 0.481554 I\n0.925830 0.536511 0.252134 I\n0.820325 0.610469 0.949474 I\n0.402093 0.825698 0.765037 I\n0.628099 0.083988 0.775473 I\n0.074170 0.036511 0.747866 I\n0.814440 0.796542 0.700212 I\n0.848106 0.956543 0.981554 I\n0.151894 0.456543 0.018446 I\n0.597907 0.325698 0.234963 I\n0.097907 0.825698 0.265037 I\n0.685560 0.796542 0.200212 I\n0.179675 0.110469 0.050526 I\n0.310821 0.787394 0.472172 I\n0.314440 0.296542 0.799788 I\n0.902093 0.325698 0.734963 I\n0.189179 0.787394 0.972172 I\n0.810821 0.287394 0.027828 I\n0.425830 0.036511 0.247866 I\n0.371901 0.583988 0.224527 I\n0.320325 0.110469 0.550526 I\n0.871901 0.083988 0.275473 I\n0.128099 0.583988 0.724527 I\n0.679675 0.610469 0.449474 I\n0.185560 0.296542 0.299788 I\n0.348106 0.456543 0.518446 I\n0.995455 0.688573 0.503248 N\n0.012335 0.439502 0.496931 N\n0.987665 0.939502 0.503069 N\n0.512335 0.939502 0.003069 N\n0.487665 0.439502 0.996931 N\n0.004545 0.188573 0.496752 N\n0.504545 0.688573 0.003248 N\n0.495455 0.188573 0.996752 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"La",
"I",
"N"
],
"chemical_system": "I-La-N-Na",
"density": 4.979887271570871,
"density_atomic": 0.02808470981861265,
"volume": 1993.9675489503181,
"volume_molar": 21.442773661876796,
"formula_full": "Na4 La16 I28 N8",
"formula_reduced": "NaLa4I7N2",
"formula_anonymous": "AB2C4D7",
"energy": -296.36367037,
"energy_per_atom": -5.292208399464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.86367037,
"band_gap": 2.7284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0225514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.466000Z",
"spacegroup": 33
}
]
}