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=-is_theoretical&page=1717",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=1715",
"results": [
{
"id": "mp-766600",
"created_at": "2022-09-04T14:43:00.738842Z",
"structure_string": "Li32 Ti8 S32\n1.0\n11.027140 0.000000 0.000000\n0.000000 11.027140 0.000000\n0.000000 0.000000 11.027140\nLi Ti S\n32 8 32\ndirect\n0.081577 0.150414 0.659525 Li\n0.081577 0.849586 0.340475 Li\n0.150414 0.340475 0.918423 Li\n0.150414 0.659525 0.081577 Li\n0.159525 0.349586 0.418423 Li\n0.161995 0.838005 0.838005 Li\n0.161995 0.161995 0.161995 Li\n0.159525 0.650414 0.581577 Li\n0.340475 0.081577 0.849586 Li\n0.338005 0.338005 0.661995 Li\n0.338005 0.661995 0.338005 Li\n0.340475 0.918423 0.150414 Li\n0.349586 0.418423 0.159525 Li\n0.349586 0.581577 0.840475 Li\n0.418423 0.159525 0.349586 Li\n0.418423 0.840475 0.650414 Li\n0.581577 0.159525 0.650414 Li\n0.581577 0.840475 0.349586 Li\n0.650414 0.418423 0.840475 Li\n0.650414 0.581577 0.159525 Li\n0.659525 0.081577 0.150414 Li\n0.661995 0.338005 0.338005 Li\n0.661995 0.661995 0.661995 Li\n0.659525 0.918423 0.849586 Li\n0.838005 0.161995 0.838005 Li\n0.840475 0.349586 0.581577 Li\n0.840475 0.650414 0.418423 Li\n0.838005 0.838005 0.161995 Li\n0.849586 0.340475 0.081577 Li\n0.849586 0.659525 0.918423 Li\n0.918423 0.150414 0.340475 Li\n0.918423 0.849586 0.659525 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.115526 0.376810 0.635456 S\n0.115526 0.623190 0.364544 S\n0.118013 0.118013 0.881987 S\n0.118013 0.881987 0.118013 S\n0.123190 0.384474 0.135456 S\n0.123190 0.615526 0.864544 S\n0.135456 0.123190 0.384474 S\n0.135456 0.876810 0.615526 S\n0.364544 0.115526 0.623190 S\n0.364544 0.884474 0.376810 S\n0.376810 0.364544 0.884474 S\n0.376810 0.635456 0.115526 S\n0.381987 0.381987 0.381987 S\n0.381987 0.618013 0.618013 S\n0.384474 0.135456 0.123190 S\n0.384474 0.864544 0.876810 S\n0.615526 0.135456 0.876810 S\n0.615526 0.864544 0.123190 S\n0.618013 0.381987 0.618013 S\n0.618013 0.618013 0.381987 S\n0.623190 0.364544 0.115526 S\n0.623190 0.635456 0.884474 S\n0.635456 0.115526 0.376810 S\n0.635456 0.884474 0.623190 S\n0.864544 0.123190 0.615526 S\n0.864544 0.876810 0.384474 S\n0.876810 0.384474 0.864544 S\n0.876810 0.615526 0.135456 S\n0.881987 0.118013 0.118013 S\n0.881987 0.881987 0.881987 S\n0.884474 0.376810 0.364544 S\n0.884474 0.623190 0.635456 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 2.0199865382403837,
"density_atomic": 0.053696234476819975,
"volume": 1340.87614711757,
"volume_molar": 11.215201249539549,
"formula_full": "Li32 Ti8 S32",
"formula_reduced": "Li4TiS4",
"formula_anonymous": "AB4C4",
"energy": -363.53775999,
"energy_per_atom": -5.049135555416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.44175999,
"band_gap": 2.372,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.744000Z",
"spacegroup": 218
},
{
"id": "mp-1369997",
"created_at": "2022-09-04T14:43:00.778288Z",
"structure_string": "Zn2 W4 O10\n1.0\n4.000920 0.000000 0.000000\n0.000000 6.668236 0.000000\n0.000000 0.000000 11.722855\nZn W O\n2 4 10\ndirect\n0.500000 0.610614 0.000000 Zn\n0.000000 0.389386 0.500000 Zn\n0.000000 0.116553 0.840010 W\n0.500000 0.883447 0.659990 W\n0.500000 0.883447 0.340010 W\n0.000000 0.116553 0.159990 W\n0.500000 0.961851 0.500000 O\n0.000000 0.038149 0.000000 O\n0.500000 0.036654 0.816229 O\n0.000000 0.963346 0.683771 O\n0.500000 0.036654 0.183771 O\n0.000000 0.963346 0.316229 O\n0.000000 0.376047 0.176077 O\n0.500000 0.623953 0.323923 O\n0.500000 0.623953 0.676077 O\n0.000000 0.376047 0.823923 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 5.4483504577038415,
"density_atomic": 0.05115825943789797,
"volume": 312.75497203775507,
"volume_molar": 11.771590406257658,
"formula_full": "Zn2 W4 O10",
"formula_reduced": "ZnW2O5",
"formula_anonymous": "AB2C5",
"energy": -127.81642562,
"energy_per_atom": -7.98852660125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.19442562,
"band_gap": 1.6465999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.993000Z",
"spacegroup": 59
},
{
"id": "mp-770679",
"created_at": "2022-09-04T14:43:00.781873Z",
"structure_string": "Li15 Cr3 P6 O24 F6\n1.0\n5.028595 -8.709782 0.000000\n5.028595 8.709782 0.000000\n0.000000 0.000000 6.505130\nLi Cr P O F\n15 3 6 24 6\ndirect\n0.834229 0.167682 0.503499 Li\n0.000000 0.000000 0.546971 Li\n0.000000 0.000000 0.966282 Li\n0.666667 0.333333 0.463038 Li\n0.666667 0.333333 0.044528 Li\n0.832318 0.666547 0.503499 Li\n0.333453 0.165771 0.503499 Li\n0.134287 0.816181 0.741428 Li\n0.990271 0.473264 0.267812 Li\n0.482993 0.009729 0.267812 Li\n0.333333 0.666667 0.967047 Li\n0.333333 0.666667 0.486588 Li\n0.183819 0.318106 0.741428 Li\n0.681894 0.865713 0.741428 Li\n0.526736 0.517007 0.267812 Li\n0.834386 0.167248 0.005068 Cr\n0.832752 0.667138 0.005068 Cr\n0.332862 0.165614 0.005068 Cr\n0.703425 0.857759 0.265355 P\n0.154334 0.296575 0.265355 P\n0.964135 0.477711 0.745368 P\n0.142241 0.845666 0.265355 P\n0.513575 0.035865 0.745368 P\n0.522289 0.486425 0.745368 P\n0.682523 0.067431 0.769680 O\n0.787665 0.959908 0.073678 O\n0.785149 0.945906 0.462504 O\n0.987175 0.268607 0.239502 O\n0.731393 0.718567 0.239502 O\n0.160757 0.214851 0.462504 O\n0.172243 0.212335 0.073678 O\n0.932569 0.615092 0.769680 O\n0.040092 0.827757 0.073678 O\n0.054094 0.839243 0.462504 O\n0.885216 0.389905 0.547153 O\n0.880213 0.374571 0.935944 O\n0.281433 0.012825 0.239502 O\n0.384908 0.317477 0.769680 O\n0.196209 0.727179 0.265384 O\n0.137507 0.535003 0.748560 O\n0.494358 0.119787 0.935944 O\n0.504689 0.114784 0.547153 O\n0.397496 0.862493 0.748560 O\n0.272821 0.469030 0.265384 O\n0.530970 0.803791 0.265384 O\n0.464997 0.602504 0.748560 O\n0.610095 0.495311 0.547153 O\n0.625429 0.505642 0.935944 O\n0.698745 0.175634 0.220929 F\n0.969453 0.158113 0.788889 F\n0.841887 0.811340 0.788889 F\n0.824366 0.523111 0.220929 F\n0.188660 0.030547 0.788889 F\n0.476889 0.301255 0.220929 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 2.7507127201933748,
"density_atomic": 0.09476628150911823,
"volume": 569.8229279451492,
"volume_molar": 6.354729408075974,
"formula_full": "Li15 Cr3 P6 O24 F6",
"formula_reduced": "Li5CrP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -369.57154057,
"energy_per_atom": -6.843917417962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.31454057,
"band_gap": 3.134100000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0218435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.597000Z",
"spacegroup": 143
},
{
"id": "mp-1100794",
"created_at": "2022-09-04T14:43:00.553233Z",
"structure_string": "Na3 Ca1 Fe4 Si8 O24\n1.0\n4.467609 6.119502 0.000000\n-4.467609 6.119502 0.000000\n0.000000 5.385229 8.245671\nNa Ca Fe Si O\n3 1 4 8 24\ndirect\n0.923748 0.076252 0.000000 Na\n0.077188 0.424979 0.248083 Na\n0.575021 0.922812 0.751917 Na\n0.424873 0.575127 0.500000 Ca\n0.022974 0.977026 0.500000 Fe\n0.523818 0.476182 0.000000 Fe\n0.476944 0.030254 0.243967 Fe\n0.969746 0.523056 0.756033 Fe\n0.721724 0.290021 0.705978 Si\n0.221380 0.792077 0.202521 Si\n0.709979 0.278276 0.294022 Si\n0.207923 0.778620 0.797479 Si\n0.776822 0.707893 0.046965 Si\n0.277264 0.204692 0.546305 Si\n0.795308 0.722736 0.453695 Si\n0.292107 0.223178 0.953035 Si\n0.754815 0.346862 0.833545 O\n0.258416 0.841114 0.334796 O\n0.653138 0.245185 0.166455 O\n0.158886 0.741584 0.665204 O\n0.735074 0.648831 0.923322 O\n0.237858 0.147382 0.420716 O\n0.852618 0.762142 0.579284 O\n0.351169 0.264926 0.076678 O\n0.752697 0.485273 0.532215 O\n0.257293 0.985726 0.031097 O\n0.514727 0.247303 0.467785 O\n0.014274 0.742707 0.968903 O\n0.740586 0.516699 0.224876 O\n0.245237 0.015090 0.720663 O\n0.984910 0.754763 0.279337 O\n0.483301 0.259414 0.775124 O\n0.851074 0.093932 0.666648 O\n0.350668 0.593462 0.167591 O\n0.906068 0.148926 0.333352 O\n0.406538 0.649332 0.832409 O\n0.649708 0.905832 0.080862 O\n0.157884 0.407930 0.578047 O\n0.592070 0.842116 0.421953 O\n0.094168 0.350292 0.919138 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Si",
"density": 3.466061046084086,
"density_atomic": 0.08871820674617813,
"volume": 450.8657407203866,
"volume_molar": 6.787942386199579,
"formula_full": "Na3 Ca1 Fe4 Si8 O24",
"formula_reduced": "Na3CaFe4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -313.53705403,
"energy_per_atom": -7.83842635075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.02505403,
"band_gap": 0.0041999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0248427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.006000Z",
"spacegroup": 5
},
{
"id": "mp-756242",
"created_at": "2022-09-04T14:43:00.556071Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n-5.167714 0.000000 0.000000\n-0.006468 -5.951733 0.000000\n2.570071 1.483754 7.295592\nLi Cr Fe O\n6 3 3 12\ndirect\n0.497564 0.748331 0.498906 Li\n0.502436 0.251669 0.501094 Li\n0.498989 0.915134 0.166095 Li\n0.499827 0.416931 0.166589 Li\n0.501011 0.084866 0.833905 Li\n0.500173 0.583069 0.833411 Li\n0.000000 0.500000 0.500000 Cr\n0.000486 0.665706 0.167233 Cr\n0.999514 0.334294 0.832767 Cr\n0.000000 0.000000 0.500000 Fe\n0.000582 0.165795 0.166321 Fe\n0.999418 0.834205 0.833679 Fe\n0.770734 0.045160 0.672543 O\n0.774462 0.543297 0.671268 O\n0.228669 0.789181 0.661620 O\n0.224524 0.290937 0.661177 O\n0.775476 0.709063 0.338823 O\n0.229266 0.954840 0.327457 O\n0.771331 0.210819 0.338380 O\n0.771999 0.874736 0.006427 O\n0.225538 0.456703 0.328732 O\n0.774555 0.376880 0.004547 O\n0.225445 0.623120 0.995453 O\n0.228001 0.125264 0.993573 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.123141271117401,
"density_atomic": 0.10695689652953097,
"volume": 224.38945761083824,
"volume_molar": 5.6304370783021715,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.45053047,
"energy_per_atom": -7.3937721029166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.44153047,
"band_gap": 1.6771999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.456000Z",
"spacegroup": 2
},
{
"id": "mp-857663",
"created_at": "2022-09-04T14:43:00.562614Z",
"structure_string": "Li4 Ni12 P12 O44\n1.0\n8.945072 0.000000 0.000000\n0.000000 7.729167 0.000000\n0.000000 1.624943 11.077859\nLi Ni P O\n4 12 12 44\ndirect\n0.738712 0.887225 0.503961 Li\n0.761288 0.887225 0.003961 Li\n0.238712 0.112775 0.996039 Li\n0.261288 0.112775 0.496039 Li\n0.371081 0.925198 0.759410 Ni\n0.128919 0.925198 0.259410 Ni\n0.360649 0.548602 0.931303 Ni\n0.377403 0.568122 0.659032 Ni\n0.139351 0.548602 0.431303 Ni\n0.877403 0.431878 0.840968 Ni\n0.122597 0.568122 0.159032 Ni\n0.860649 0.451398 0.568697 Ni\n0.622597 0.431878 0.340968 Ni\n0.639351 0.451398 0.068697 Ni\n0.871081 0.074802 0.740590 Ni\n0.628919 0.074802 0.240590 Ni\n0.069286 0.784310 0.903278 P\n0.064098 0.776726 0.647024 P\n0.430714 0.784310 0.403278 P\n0.676148 0.685049 0.790024 P\n0.435902 0.776726 0.147024 P\n0.823852 0.685049 0.290024 P\n0.176148 0.314951 0.709976 P\n0.564098 0.223274 0.852976 P\n0.323852 0.314951 0.209976 P\n0.569286 0.215690 0.596722 P\n0.935902 0.223274 0.352976 P\n0.930714 0.215690 0.096722 P\n0.996717 0.964320 0.882024 O\n0.980404 0.948644 0.621373 O\n0.503283 0.964320 0.382024 O\n0.724773 0.874242 0.769422 O\n0.242762 0.785195 0.897772 O\n0.519596 0.948644 0.121373 O\n0.775227 0.874242 0.269422 O\n0.236524 0.791932 0.646409 O\n0.257238 0.785195 0.397772 O\n0.497987 0.681452 0.784360 O\n0.019328 0.684438 0.786313 O\n0.263476 0.791932 0.146409 O\n0.490051 0.674550 0.515888 O\n0.733296 0.595273 0.917460 O\n0.012895 0.650654 0.560716 O\n0.002013 0.681452 0.284360 O\n0.480672 0.684438 0.286313 O\n0.745956 0.570893 0.700777 O\n0.009949 0.674550 0.015888 O\n0.766704 0.595273 0.417460 O\n0.487105 0.650654 0.060716 O\n0.754044 0.570893 0.200777 O\n0.245956 0.429107 0.799223 O\n0.512895 0.349346 0.939284 O\n0.233296 0.404727 0.582540 O\n0.990051 0.325450 0.984112 O\n0.254044 0.429107 0.299223 O\n0.519328 0.315562 0.713687 O\n0.997987 0.318548 0.715640 O\n0.987105 0.349346 0.439284 O\n0.266704 0.404727 0.082540 O\n0.509949 0.325450 0.484112 O\n0.736524 0.208068 0.853591 O\n0.980672 0.315562 0.213687 O\n0.502013 0.318548 0.215640 O\n0.742762 0.214805 0.602228 O\n0.763476 0.208068 0.353591 O\n0.224773 0.125758 0.730578 O\n0.480404 0.051356 0.878627 O\n0.757238 0.214805 0.102228 O\n0.275227 0.125758 0.230578 O\n0.496717 0.035680 0.617976 O\n0.019596 0.051356 0.378627 O\n0.003283 0.035680 0.117976 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.9193455243195117,
"density_atomic": 0.09400698663888031,
"volume": 765.9005205281364,
"volume_molar": 6.40605658719126,
"formula_full": "Li4 Ni12 P12 O44",
"formula_reduced": "LiNi3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -518.44436318,
"energy_per_atom": -7.200616155277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.72436318,
"band_gap": 3.3418999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.496000Z",
"spacegroup": 14
},
{
"id": "mp-1099708",
"created_at": "2022-09-04T14:43:00.565224Z",
"structure_string": "Sr12 Ca20 Fe16 Co16 O80\n1.0\n0.045003 0.000504 10.750942\n11.257771 -0.005227 0.046983\n-5.658468 15.484015 -5.398367\nSr Ca Fe Co O\n12 20 16 16 80\ndirect\n0.308723 0.563891 0.610723 Sr\n0.807251 0.061022 0.609203 Sr\n0.806405 0.565437 0.611300 Sr\n0.195522 0.432831 0.385295 Sr\n0.200601 0.438571 0.895887 Sr\n0.694714 0.930685 0.385138 Sr\n0.059907 0.293993 0.610246 Sr\n0.056194 0.798667 0.610920 Sr\n0.557139 0.297019 0.611435 Sr\n0.449511 0.204995 0.892864 Sr\n0.944265 0.200869 0.385616 Sr\n0.950810 0.206882 0.893914 Sr\n0.304289 0.066140 0.105844 Ca\n0.303277 0.069714 0.606804 Ca\n0.302811 0.569265 0.106766 Ca\n0.800989 0.066127 0.104147 Ca\n0.803318 0.568377 0.105870 Ca\n0.195302 0.928962 0.389683 Ca\n0.200511 0.935078 0.899421 Ca\n0.691027 0.431706 0.388132 Ca\n0.698995 0.435911 0.897079 Ca\n0.698445 0.935041 0.896867 Ca\n0.054809 0.287100 0.105706 Ca\n0.051817 0.788685 0.104740 Ca\n0.551324 0.286396 0.105944 Ca\n0.552609 0.788112 0.104133 Ca\n0.556056 0.789341 0.608677 Ca\n0.444169 0.210332 0.389131 Ca\n0.443845 0.707088 0.390192 Ca\n0.449682 0.715551 0.898658 Ca\n0.942599 0.711720 0.389296 Ca\n0.948651 0.715005 0.899091 Ca\n0.105897 0.084293 0.244918 Fe\n0.112996 0.087642 0.754450 Fe\n0.102677 0.592908 0.246556 Fe\n0.109493 0.598251 0.755368 Fe\n0.600155 0.090936 0.246228 Fe\n0.603459 0.088793 0.749755 Fe\n0.602508 0.587117 0.246255 Fe\n0.610423 0.600081 0.757225 Fe\n0.354578 0.408959 0.244981 Fe\n0.363734 0.413583 0.755412 Fe\n0.351801 0.906792 0.248177 Fe\n0.362203 0.907975 0.752246 Fe\n0.851021 0.411907 0.247076 Fe\n0.857626 0.415992 0.756095 Fe\n0.854625 0.904520 0.242496 Fe\n0.854675 0.905663 0.753293 Fe\n0.008776 0.000273 0.003538 Co\n0.005904 0.997710 0.497278 Co\n0.007093 0.502686 0.003562 Co\n0.000017 0.499075 0.493913 Co\n0.508577 0.001003 0.003372 Co\n0.502490 0.998268 0.497597 Co\n0.508652 0.502988 0.003639 Co\n0.502063 0.497379 0.493397 Co\n0.259666 0.251849 0.005262 Co\n0.252921 0.245437 0.492882 Co\n0.258332 0.752496 0.003561 Co\n0.255415 0.750439 0.499050 Co\n0.759223 0.253184 0.005400 Co\n0.751914 0.249010 0.496704 Co\n0.757262 0.750684 0.001098 Co\n0.750576 0.744765 0.493795 Co\n0.126027 0.114589 0.485840 O\n0.127547 0.117590 0.992266 O\n0.115764 0.617554 0.488667 O\n0.124587 0.625429 0.993039 O\n0.614718 0.113831 0.486850 O\n0.628353 0.119314 0.991607 O\n0.616895 0.614654 0.478713 O\n0.624300 0.620006 0.988150 O\n0.140569 0.382099 0.021057 O\n0.137807 0.368899 0.505805 O\n0.137971 0.878486 0.015286 O\n0.131072 0.883596 0.504626 O\n0.643961 0.377452 0.016098 O\n0.626351 0.383111 0.503611 O\n0.638362 0.879609 0.015358 O\n0.633822 0.865023 0.506383 O\n0.366520 0.121359 0.485287 O\n0.374489 0.116021 0.990784 O\n0.380852 0.616263 0.489365 O\n0.377974 0.624394 0.992639 O\n0.879871 0.112251 0.491004 O\n0.871015 0.123070 0.992641 O\n0.864869 0.622549 0.484594 O\n0.871510 0.618457 0.985892 O\n0.391886 0.387371 0.019403 O\n0.384309 0.378520 0.506853 O\n0.388302 0.885431 0.015495 O\n0.388290 0.888002 0.509352 O\n0.886304 0.387377 0.016458 O\n0.884767 0.387407 0.503851 O\n0.888514 0.886788 0.015730 O\n0.883992 0.876608 0.505580 O\n0.095145 0.103581 0.140882 O\n0.093530 0.092069 0.643255 O\n0.085598 0.608384 0.140594 O\n0.078671 0.596897 0.641903 O\n0.586918 0.105633 0.140577 O\n0.584373 0.093623 0.639205 O\n0.592321 0.605879 0.141662 O\n0.584821 0.604983 0.645424 O\n0.440266 0.394400 0.353981 O\n0.450742 0.404183 0.864093 O\n0.439112 0.893204 0.357269 O\n0.456075 0.899192 0.860983 O\n0.940635 0.403550 0.356933 O\n0.946494 0.402456 0.862780 O\n0.943543 0.896383 0.352871 O\n0.947839 0.898037 0.862030 O\n0.343633 0.284410 0.140810 O\n0.337495 0.291101 0.645408 O\n0.339646 0.787909 0.141130 O\n0.337796 0.794018 0.640242 O\n0.841541 0.287634 0.141839 O\n0.830220 0.302409 0.642114 O\n0.838335 0.782421 0.136212 O\n0.828146 0.793618 0.640803 O\n0.195289 0.203058 0.354860 O\n0.193817 0.208717 0.862813 O\n0.197668 0.706905 0.357476 O\n0.204302 0.715503 0.863849 O\n0.688288 0.207702 0.357381 O\n0.689779 0.212455 0.858057 O\n0.698558 0.703408 0.354667 O\n0.703423 0.719805 0.864507 O\n0.421071 0.066415 0.249267 O\n0.420702 0.064623 0.744158 O\n0.422237 0.570052 0.248268 O\n0.432888 0.575067 0.759771 O\n0.923026 0.060242 0.239117 O\n0.932295 0.058946 0.751086 O\n0.922019 0.570918 0.248460 O\n0.932810 0.575214 0.761209 O\n0.172092 0.431406 0.239886 O\n0.183292 0.440691 0.752679 O\n0.170619 0.924437 0.247607 O\n0.186012 0.932431 0.760632 O\n0.668696 0.426293 0.246397 O\n0.679323 0.441581 0.759828 O\n0.673875 0.931824 0.240460 O\n0.673135 0.930057 0.752986 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.40397387122017,
"density_atomic": 0.0768517745318715,
"volume": 1873.7368249093738,
"volume_molar": 7.836046463055364,
"formula_full": "Sr12 Ca20 Fe16 Co16 O80",
"formula_reduced": "Sr3Ca5Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1029.87857619,
"energy_per_atom": -7.151934556875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.61457619,
"band_gap": 0.0083000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.261000Z",
"spacegroup": 1
},
{
"id": "mp-1229146",
"created_at": "2022-09-04T14:43:00.663062Z",
"structure_string": "Ba4 Cu8 As10 H6 O40\n1.0\n7.933171 -0.000339 0.016910\n-0.000309 7.935282 0.041147\n0.029520 0.071870 13.923708\nBa Cu As H O\n4 8 10 6 40\ndirect\n0.239936 0.753132 0.322304 Ba\n0.251270 0.758309 0.822619 Ba\n0.743213 0.242812 0.672569 Ba\n0.755135 0.244272 0.172450 Ba\n0.426091 0.180086 0.446003 Cu\n0.076028 0.314099 0.446954 Cu\n0.686322 0.574598 0.947364 Cu\n0.820395 0.924859 0.945648 Cu\n0.568642 0.822751 0.554849 Cu\n0.926346 0.680297 0.553852 Cu\n0.320386 0.426806 0.053176 Cu\n0.178424 0.069736 0.055458 Cu\n0.251475 0.251901 0.250249 As\n0.751788 0.746896 0.750179 As\n0.988588 0.678337 0.101487 As\n0.507946 0.827303 0.090958 As\n0.178434 0.011323 0.602178 As\n0.327659 0.492085 0.590271 As\n0.012019 0.324954 0.906711 As\n0.494479 0.175216 0.908695 As\n0.823884 0.992297 0.408358 As\n0.674213 0.509737 0.407072 As\n0.638754 0.644540 0.204269 H\n0.144416 0.361124 0.703808 H\n0.139763 0.141567 0.781571 H\n0.364425 0.349072 0.790624 H\n0.652290 0.864203 0.290772 H\n0.858815 0.639988 0.280799 H\n0.955290 0.768849 0.210926 O\n0.541961 0.723563 0.204351 O\n0.268438 0.044363 0.711799 O\n0.223484 0.457757 0.703534 O\n0.038936 0.219941 0.795019 O\n0.474157 0.293111 0.800753 O\n0.705749 0.974762 0.301306 O\n0.779096 0.539754 0.294556 O\n0.816191 0.551278 0.071802 O\n0.677534 0.955166 0.066525 O\n0.050743 0.183720 0.571756 O\n0.454926 0.322683 0.566442 O\n0.188276 0.446176 0.926710 O\n0.318852 0.051860 0.930520 O\n0.943446 0.814464 0.428047 O\n0.549340 0.683492 0.429260 O\n0.169099 0.563854 0.124543 O\n0.331709 0.930838 0.128640 O\n0.064907 0.829555 0.625153 O\n0.431986 0.667004 0.627947 O\n0.835200 0.432196 0.873509 O\n0.669039 0.067114 0.872078 O\n0.932869 0.167491 0.373267 O\n0.567514 0.333614 0.372358 O\n0.019607 0.823150 0.008061 O\n0.480023 0.677273 0.004765 O\n0.322786 0.981279 0.509150 O\n0.176754 0.520741 0.503831 O\n0.979152 0.177219 0.996197 O\n0.524765 0.318421 0.998725 O\n0.679300 0.023767 0.498959 O\n0.820969 0.478077 0.495779 O\n0.166371 0.405261 0.323822 O\n0.331655 0.094259 0.324255 O\n0.906532 0.831616 0.823183 O\n0.595575 0.666109 0.824810 O\n0.833316 0.591054 0.677221 O\n0.667144 0.902670 0.676954 O\n0.096729 0.168509 0.177086 O\n0.408442 0.334693 0.177157 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-Cu-H-O",
"density": 4.647091353617102,
"density_atomic": 0.07758154300283218,
"volume": 876.4971327976501,
"volume_molar": 7.762336925652739,
"formula_full": "Ba4 Cu8 As10 H6 O40",
"formula_reduced": "Ba2Cu4As5H3O20",
"formula_anonymous": "A2B3C4D5E20",
"energy": -421.4601676,
"energy_per_atom": -6.197943641176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.9801676,
"band_gap": 0.6555,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.942000Z",
"spacegroup": 1
},
{
"id": "mp-567313",
"created_at": "2022-09-04T14:43:00.719219Z",
"structure_string": "Te3\n1.0\n2.253370 -3.902951 0.000000\n2.253370 3.902951 0.000000\n0.000000 0.000000 5.962127\nTe\n3\ndirect\n0.000000 0.269108 0.333333 Te\n0.269108 0.000000 0.666667 Te\n0.730892 0.730892 0.000000 Te\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Te"
],
"chemical_system": "Te",
"density": 6.0612779692512415,
"density_atomic": 0.02860648050856755,
"volume": 104.87134197097436,
"volume_molar": 21.051666101310115,
"formula_full": "Te3",
"formula_reduced": "Te",
"formula_anonymous": "A",
"energy": -9.42984729,
"energy_per_atom": -3.1432824299999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.42984729,
"band_gap": 0.5124000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.070000Z",
"spacegroup": 154
},
{
"id": "mp-1189053",
"created_at": "2022-09-04T14:43:00.787682Z",
"structure_string": "Fe8 Co4 C4\n1.0\n0.000000 0.000000 4.476143\n4.976668 0.000000 0.000000\n0.000000 6.709913 0.000000\nFe Co C\n8 4 4\ndirect\n0.167526 0.680421 0.069945 Fe\n0.332474 0.180421 0.430055 Fe\n0.832474 0.319579 0.569945 Fe\n0.667526 0.819579 0.930055 Fe\n0.832474 0.319579 0.930055 Fe\n0.667526 0.819579 0.569945 Fe\n0.167526 0.680421 0.430055 Fe\n0.332474 0.180421 0.069945 Fe\n0.658573 0.539148 0.250000 Co\n0.841427 0.039148 0.250000 Co\n0.341427 0.460852 0.750000 Co\n0.158573 0.960852 0.750000 Co\n0.052005 0.377591 0.250000 C\n0.447995 0.877591 0.250000 C\n0.947995 0.622409 0.750000 C\n0.552005 0.122409 0.750000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe",
"density": 8.115792954475731,
"density_atomic": 0.10704354209334274,
"volume": 149.4718848713721,
"volume_molar": 5.625879564736983,
"formula_full": "Fe8 Co4 C4",
"formula_reduced": "Fe2CoC",
"formula_anonymous": "ABC2",
"energy": -131.97314235,
"energy_per_atom": -8.248321396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.97314235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.6550781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.151000Z",
"spacegroup": 62
},
{
"id": "mp-1189147",
"created_at": "2022-09-04T14:43:00.804477Z",
"structure_string": "Mn3 Ga4 Ni9\n1.0\n5.769731 0.000000 0.000000\n0.000000 5.769731 0.000000\n0.000000 0.000000 5.769731\nMn Ga Ni\n3 4 9\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.251538 0.251538 0.251538 Ni\n0.251538 0.748462 0.748462 Ni\n0.748462 0.251538 0.748462 Ni\n0.748462 0.748462 0.251538 Ni\n0.251538 0.251538 0.748462 Ni\n0.251538 0.748462 0.251538 Ni\n0.748462 0.251538 0.251538 Ni\n0.748462 0.748462 0.748462 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Mn-Ni",
"density": 8.402816230500608,
"density_atomic": 0.08330158897108626,
"volume": 192.07316688224944,
"volume_molar": 7.229322794899229,
"formula_full": "Mn3 Ga4 Ni9",
"formula_reduced": "Mn3Ga4Ni9",
"formula_anonymous": "A3B4C9",
"energy": -96.02943654,
"energy_per_atom": -6.00183978375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.02943654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4370987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.247000Z",
"spacegroup": 221
},
{
"id": "mp-1234321",
"created_at": "2022-09-04T14:43:00.661629Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.412062 0.124002 -5.393843\n5.413082 -5.413082 0.125020\n-5.288059 -5.288059 0.000000\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.858442 0.325211 0.320779 Rb\n0.141558 0.674789 0.679221 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.841775 0.918185 0.329113 O\n0.612449 0.311649 0.943775 O\n0.247774 0.933675 0.935643 O\n0.257455 0.330044 0.327799 O\n0.257455 0.330044 0.914746 O\n0.247774 0.933675 0.316582 O\n0.158225 0.081815 0.670887 O\n0.387551 0.688351 0.056225 O\n0.752226 0.066325 0.064357 O\n0.742545 0.669956 0.672201 O\n0.742545 0.669956 0.085254 O\n0.752226 0.066325 0.683418 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nb",
"Te",
"O"
],
"chemical_system": "Ca-Nb-O-Rb-Te",
"density": 4.593147632806319,
"density_atomic": 0.0622676682043341,
"volume": 305.134278316809,
"volume_molar": 9.671376709078102,
"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
"formula_reduced": "Rb2CaNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.3581912,
"energy_per_atom": -7.018852168421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.1141912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.428000Z",
"spacegroup": 12
}
]
}