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=139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=137",
"results": [
{
"id": "mp-983357",
"created_at": "2022-09-04T14:40:21.207656Z",
"structure_string": "H6 F4\n1.0\n4.523586 0.000000 0.000000\n1.393641 4.369876 0.000000\n1.552701 1.129590 4.895759\nH F\n6 4\ndirect\n0.772466 0.325944 0.203084 H\n0.755460 0.810373 0.259591 H\n0.275147 0.708711 0.446321 H\n0.302592 0.721678 0.575149 H\n0.188237 0.245065 0.735979 H\n0.674627 0.223836 0.792146 H\n0.780473 0.542703 0.113035 F\n0.770714 0.971893 0.337738 F\n0.022815 0.244764 0.651597 F\n0.457482 0.205027 0.885352 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
"H",
"F"
],
"chemical_system": "F-H",
"density": 1.4076976487377433,
"density_atomic": 0.1033303746813252,
"volume": 96.77696447768027,
"volume_molar": 5.828045024101105,
"formula_full": "H6 F4",
"formula_reduced": "H3F2",
"formula_anonymous": "A2B3",
"energy": -41.86200184,
"energy_per_atom": -4.186200184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.01400183999999,
"band_gap": 7.903799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.561000Z",
"spacegroup": 1
},
{
"id": "mp-761274",
"created_at": "2022-09-04T14:40:21.415925Z",
"structure_string": "Co6 O8 F4\n1.0\n4.618673 0.000000 0.000000\n0.595213 5.463301 0.000000\n0.488579 0.658105 7.403080\nCo O F\n6 8 4\ndirect\n0.528421 0.516332 0.009813 Co\n0.545325 0.201489 0.348828 Co\n0.493829 0.827305 0.662579 Co\n0.992994 0.329326 0.660456 Co\n0.982288 0.662518 0.327733 Co\n0.986532 0.980234 0.000763 Co\n0.817408 0.389165 0.432102 O\n0.805705 0.695323 0.114339 O\n0.687732 0.529424 0.768945 O\n0.695557 0.207480 0.102482 O\n0.699648 0.878001 0.433194 O\n0.312546 0.136216 0.561837 O\n0.305788 0.466646 0.232510 O\n0.302958 0.788094 0.900312 O\n0.796938 0.023290 0.766977 F\n0.179591 0.944272 0.236030 F\n0.178846 0.283483 0.891262 F\n0.187894 0.641402 0.549839 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.95652973702408,
"density_atomic": 0.096357986971379,
"volume": 186.8034043233645,
"volume_molar": 6.249757751569409,
"formula_full": "Co6 O8 F4",
"formula_reduced": "Co3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -114.97903876,
"energy_per_atom": -6.387724375555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.80703876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0011862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.897000Z",
"spacegroup": 1
},
{
"id": "mp-1048604",
"created_at": "2022-09-04T14:40:21.253779Z",
"structure_string": "Y2 Ti6 Se4 Cl2 O16\n1.0\n6.915643 0.000000 0.000000\n1.043266 7.109775 0.000000\n1.041682 0.727290 10.411696\nY Ti Se Cl O\n2 6 4 2 16\ndirect\n0.242639 0.737552 0.235212 Y\n0.732281 0.240028 0.738341 Y\n0.947932 0.504111 0.054528 Ti\n0.990269 0.510050 0.503326 Ti\n0.962449 0.073490 0.009461 Ti\n0.295170 0.348703 0.823646 Ti\n0.695418 0.774822 0.285701 Ti\n0.923072 0.017692 0.461817 Ti\n0.632052 0.277449 0.121400 Se\n0.590542 0.823212 0.948503 Se\n0.616232 0.128737 0.335650 Se\n0.619826 0.790263 0.661137 Se\n0.204230 0.590040 0.657458 Cl\n0.090248 0.234155 0.178763 Cl\n0.923835 0.672547 0.178427 O\n0.546762 0.825556 0.119808 O\n0.424991 0.179288 0.719428 O\n0.170000 0.525924 0.969754 O\n0.753609 0.559249 0.648962 O\n0.813594 0.943517 0.638167 O\n0.026279 0.241933 0.878044 O\n0.156000 0.901635 0.040887 O\n0.151041 0.941462 0.385959 O\n0.758935 0.990349 0.912938 O\n0.852866 0.749994 0.427835 O\n0.927049 0.259907 0.532803 O\n0.762843 0.625414 0.938777 O\n0.160086 0.497464 0.372325 O\n0.518502 0.388016 0.878042 O\n0.511249 0.647440 0.342901 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Y",
"Ti",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Ti-Y",
"density": 3.5931967090668904,
"density_atomic": 0.058601853525937324,
"volume": 511.92920010152795,
"volume_molar": 10.27636567388536,
"formula_full": "Y2 Ti6 Se4 Cl2 O16",
"formula_reduced": "YTi3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -235.64951363,
"energy_per_atom": -7.854983787666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.42951363,
"band_gap": 1.1077999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.442000Z",
"spacegroup": 1
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
"energy_per_atom": -7.879839125875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-1331839",
"created_at": "2022-09-04T14:40:21.344497Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n7.017961 0.000000 0.000000\n-1.566257 9.419708 0.000000\n-1.568328 -4.912726 8.037455\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.322906 0.136755 0.843545 Li\n0.677525 0.636746 0.269491 Li\n0.677063 0.636624 0.769966 Li\n0.322704 0.136659 0.343675 Li\n0.270695 0.500842 0.141363 V\n0.729040 0.000877 0.107491 V\n0.727602 0.000305 0.607307 Cr\n0.272539 0.500329 0.642618 Cr\n0.478860 0.820128 0.889466 P\n0.085610 0.715235 0.249099 P\n0.085439 0.716852 0.746939 P\n0.522305 0.319562 0.540597 P\n0.477308 0.819486 0.390760 P\n0.913688 0.215493 0.287109 P\n0.915206 0.216617 0.784789 P\n0.521514 0.320233 0.039437 P\n0.518149 0.963058 0.925293 O\n0.393565 0.320796 0.640551 O\n0.083603 0.565323 0.417123 O\n0.080885 0.566076 0.915045 O\n0.246382 0.847902 0.778855 O\n0.753841 0.348101 0.623254 O\n0.917599 0.066079 0.767651 O\n0.606755 0.821721 0.787599 O\n0.508980 0.154014 0.547081 O\n0.481491 0.463338 0.861491 O\n0.482094 0.462259 0.361935 O\n0.148924 0.676666 0.136119 O\n0.146493 0.676449 0.634823 O\n0.116688 0.306668 0.781481 O\n0.115172 0.303895 0.283348 O\n0.883717 0.806706 0.661787 O\n0.884365 0.803792 0.162628 O\n0.852795 0.177243 0.937104 O\n0.852128 0.175818 0.438877 O\n0.518415 0.962377 0.425918 O\n0.491201 0.653647 0.549455 O\n0.494627 0.655709 0.048533 O\n0.393933 0.321722 0.140841 O\n0.246515 0.847815 0.278826 O\n0.753234 0.347614 0.123336 O\n0.917648 0.065219 0.268681 O\n0.605931 0.820599 0.288808 O\n0.504863 0.155487 0.045491 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.904628936176718,
"density_atomic": 0.08281056185324695,
"volume": 531.3331900582291,
"volume_molar": 7.272189229523836,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -171.24545394,
"energy_per_atom": -3.8919421350000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.33945394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2277285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.281000Z",
"spacegroup": 1
},
{
"id": "mp-776411",
"created_at": "2022-09-04T14:40:21.290828Z",
"structure_string": "Li8 Co8 P8 O32 F8\n1.0\n6.302826 0.000000 0.000000\n-0.045021 10.709574 0.000000\n-0.054512 -0.082622 10.943468\nLi Co P O F\n8 8 8 32 8\ndirect\n0.248183 0.772054 0.084558 Li\n0.537473 0.761406 0.337745 Li\n0.250923 0.558981 0.774629 Li\n0.249327 0.276860 0.410817 Li\n0.972048 0.266681 0.173481 Li\n0.487625 0.237696 0.667565 Li\n0.755472 0.223142 0.910945 Li\n0.242631 0.033885 0.731340 Li\n0.998360 0.998335 0.000565 Co\n0.508707 0.001596 0.003896 Co\n0.987430 0.994401 0.495416 Co\n0.502263 0.001528 0.496839 Co\n0.990839 0.505641 0.500374 Co\n0.505347 0.505509 0.499487 Co\n0.998441 0.502171 0.000324 Co\n0.507632 0.497321 0.003912 Co\n0.747562 0.958666 0.739678 P\n0.748359 0.760590 0.078512 P\n0.252562 0.738160 0.573840 P\n0.261916 0.536650 0.237288 P\n0.741662 0.457379 0.761424 P\n0.751046 0.262207 0.423218 P\n0.257421 0.237021 0.922851 P\n0.236323 0.039107 0.261831 P\n0.245813 0.983513 0.127950 O\n0.043027 0.980705 0.329100 O\n0.438229 0.988426 0.328147 O\n0.250199 0.878234 0.533658 O\n0.734048 0.821150 0.748654 O\n0.548467 0.827693 0.022550 O\n0.952370 0.825360 0.025629 O\n0.743710 0.764874 0.214652 O\n0.263265 0.721801 0.709031 O\n0.051995 0.672381 0.516706 O\n0.446378 0.677476 0.503806 O\n0.274965 0.677625 0.238958 O\n0.751796 0.623171 0.027141 O\n0.549219 0.515341 0.830877 O\n0.951753 0.501603 0.826129 O\n0.744102 0.509892 0.628689 O\n0.256110 0.479539 0.368522 O\n0.061533 0.481822 0.168278 O\n0.458528 0.481406 0.168733 O\n0.260093 0.377228 0.961974 O\n0.719204 0.316053 0.760138 O\n0.546957 0.322050 0.483783 O\n0.953562 0.328387 0.478001 O\n0.747832 0.265931 0.286879 O\n0.257693 0.215409 0.786167 O\n0.052926 0.180715 0.984420 O\n0.458479 0.174897 0.981412 O\n0.217445 0.179897 0.259718 O\n0.750123 0.124364 0.473397 O\n0.551001 0.023319 0.674485 O\n0.950265 0.006275 0.670586 O\n0.757516 0.022287 0.872966 O\n0.250803 0.966044 0.891879 F\n0.733682 0.881471 0.482211 F\n0.250417 0.617373 0.981145 F\n0.744438 0.536184 0.390821 F\n0.257987 0.465965 0.611171 F\n0.761040 0.377325 0.015444 F\n0.252640 0.120505 0.520803 F\n0.759035 0.044120 0.107854 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2342415747445328,
"density_atomic": 0.08663980931036677,
"volume": 738.6904531464863,
"volume_molar": 6.950777948306759,
"formula_full": "Li8 Co8 P8 O32 F8",
"formula_reduced": "LiCoPO4F",
"formula_anonymous": "ABCDE4",
"energy": -435.86367409,
"energy_per_atom": -6.81036990765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.07967409,
"band_gap": 0.0252,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.075000Z",
"spacegroup": 1
},
{
"id": "mp-1344591",
"created_at": "2022-09-04T14:40:21.292117Z",
"structure_string": "Ba2 Mn3 Tl2 O10\n1.0\n3.783713 0.000000 0.000000\n-0.009766 3.786376 0.000000\n-0.166496 -0.066178 18.174856\nBa Mn Tl O\n2 3 2 10\ndirect\n0.217453 0.196510 0.269637 Ba\n0.781111 0.708846 0.729164 Ba\n0.292989 0.207680 0.858934 Mn\n0.719583 0.693497 0.139290 Mn\n0.233614 0.706613 0.997867 Mn\n0.726464 0.705111 0.435834 Tl\n0.248261 0.207755 0.565519 Tl\n0.288763 0.708822 0.838303 O\n0.271506 0.205592 0.676218 O\n0.787174 0.210685 0.830261 O\n0.731339 0.731702 0.550619 O\n0.733985 0.705562 0.032870 O\n0.218465 0.692889 0.160409 O\n0.715960 0.702665 0.324578 O\n0.714744 0.195082 0.168609 O\n0.224367 0.233717 0.450667 O\n0.244688 0.205976 0.964274 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Tl",
"O"
],
"chemical_system": "Ba-Mn-O-Tl",
"density": 6.429767422557811,
"density_atomic": 0.06528839869491257,
"volume": 260.38316668539585,
"volume_molar": 9.223906360670567,
"formula_full": "Ba2 Mn3 Tl2 O10",
"formula_reduced": "Ba2Mn3Tl2O10",
"formula_anonymous": "A2B2C3D10",
"energy": -117.14455479,
"energy_per_atom": -6.890856164117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.27055479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1358801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.897000Z",
"spacegroup": 1
},
{
"id": "mp-758189",
"created_at": "2022-09-04T14:40:21.347531Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.595303 0.000000 0.000000\n2.378280 5.102744 0.000000\n1.538833 1.013102 5.374552\nLi Cu F\n2 3 8\ndirect\n0.373969 0.423068 0.814883 Li\n0.585120 0.616191 0.181820 Li\n0.068566 0.262951 0.432414 Cu\n0.022252 0.975740 0.001807 Cu\n0.724207 0.928804 0.570499 Cu\n0.308555 0.250420 0.135580 F\n0.320931 0.243360 0.615125 F\n0.223619 0.765517 0.248470 F\n0.244769 0.784123 0.752595 F\n0.804611 0.199778 0.264736 F\n0.797333 0.190687 0.738250 F\n0.762964 0.677767 0.380367 F\n0.762928 0.681596 0.863456 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.8578716470340573,
"density_atomic": 0.08471760952332599,
"volume": 153.4509775847795,
"volume_molar": 7.108487590578054,
"formula_full": "Li2 Cu3 F8",
"formula_reduced": "Li2Cu3F8",
"formula_anonymous": "A2B3C8",
"energy": -59.10915895,
"energy_per_atom": -4.546858380769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.41315895,
"band_gap": 0.2996999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.845000Z",
"spacegroup": 1
},
{
"id": "mp-729727",
"created_at": "2022-09-04T14:40:21.366536Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.626911 0.000000 0.000000\n-2.556841 7.192920 0.000000\n-2.482058 -3.614729 31.217890\nTb Pb Se\n24 4 40\ndirect\n0.153761 0.779122 0.022129 Tb\n0.347284 0.982021 0.224971 Tb\n0.871445 0.243250 0.125869 Tb\n0.456955 0.329352 0.074227 Tb\n0.540761 0.181021 0.430636 Tb\n0.068899 0.440022 0.327057 Tb\n0.654950 0.527012 0.275378 Tb\n0.025096 0.773245 0.149934 Tb\n0.744892 0.365604 0.625698 Tb\n0.280279 0.639446 0.527909 Tb\n0.845186 0.721953 0.476215 Tb\n0.618693 0.744137 0.376238 Tb\n0.222983 0.971848 0.351157 Tb\n0.949013 0.576971 0.825903 Tb\n0.470204 0.843228 0.724701 Tb\n0.062779 0.929527 0.670852 Tb\n0.824813 0.968835 0.572681 Tb\n0.675570 0.056379 0.921642 Tb\n0.616533 0.371809 0.752842 Tb\n0.031422 0.145424 0.779004 Tb\n0.272491 0.528562 0.649068 Tb\n0.230273 0.353392 0.969559 Tb\n0.834089 0.591673 0.946594 Tb\n0.472556 0.719296 0.851200 Tb\n0.426362 0.552157 0.172933 Pb\n0.680525 0.922787 0.048134 Pb\n0.880381 0.127654 0.249489 Pb\n0.072365 0.316137 0.453837 Pb\n0.227896 0.593860 0.098276 Se\n0.942391 0.790269 0.302866 Se\n0.894632 0.394133 0.025688 Se\n0.167971 0.160402 0.167971 Se\n0.700342 0.842585 0.200264 Se\n0.136196 0.979405 0.502678 Se\n0.081991 0.074906 0.072259 Se\n0.642631 0.986872 0.499971 Se\n0.377812 0.372552 0.368957 Se\n0.480548 0.995760 0.130301 Se\n0.898620 0.034385 0.398090 Se\n0.760656 0.591527 0.098881 Se\n0.278883 0.268786 0.274334 Se\n0.080617 0.599484 0.230166 Se\n0.294506 0.805887 0.427022 Se\n0.701766 0.346624 0.199142 Se\n0.679248 0.187788 0.330699 Se\n0.577429 0.584376 0.574230 Se\n0.094903 0.246534 0.601612 Se\n0.478160 0.481283 0.469116 Se\n0.897200 0.546827 0.398972 Se\n0.428550 0.793174 0.300567 Se\n0.888968 0.396591 0.531156 Se\n0.774370 0.772266 0.772194 Se\n0.302526 0.455597 0.798590 Se\n0.674891 0.665821 0.673939 Se\n0.479103 0.973102 0.632272 Se\n0.699874 0.191451 0.826627 Se\n0.087133 0.726549 0.602357 Se\n0.080966 0.588038 0.727220 Se\n0.974194 0.969502 0.969871 Se\n0.495742 0.631410 0.998782 Se\n0.334544 0.203018 0.700275 Se\n0.866784 0.875111 0.869318 Se\n0.303869 0.937704 0.797949 Se\n0.831064 0.196740 0.702232 Se\n0.287948 0.778393 0.928842 Se\n0.553244 0.401451 0.898709 Se\n0.498617 0.149991 0.996859 Se\n0.037657 0.407984 0.899891 Se\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Tb",
"density": 7.564228794698649,
"density_atomic": 0.03970557211133634,
"volume": 1712.6059740261323,
"volume_molar": 15.166991532356285,
"formula_full": "Tb24 Pb4 Se40",
"formula_reduced": "Tb6PbSe10",
"formula_anonymous": "AB6C10",
"energy": -351.29864227,
"energy_per_atom": -5.166156503970589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.41864227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.027549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.733000Z",
"spacegroup": 1
},
{
"id": "mp-1177600",
"created_at": "2022-09-04T14:40:21.419557Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.557914 0.000000 0.000000\n-0.099436 8.864480 0.000000\n-0.523954 -0.119782 12.392830\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003344 0.990709 0.999227 Li\n0.990283 0.889553 0.754574 Li\n0.993162 0.000578 0.498642 Li\n0.975805 0.117247 0.244061 Li\n0.270243 0.197686 0.934665 Li\n0.272755 0.792690 0.432277 Li\n0.510401 0.491240 0.004613 Li\n0.504374 0.593722 0.736621 Li\n0.489798 0.499366 0.497882 Li\n0.500031 0.411820 0.248385 Li\n0.722874 0.191048 0.559975 Li\n0.719061 0.784657 0.065853 Li\n0.203839 0.497189 0.350491 Mn\n0.713460 0.004634 0.356309 Mn\n0.789117 0.500870 0.643488 Mn\n0.795781 0.495866 0.147550 Mn\n0.214778 0.499844 0.855325 V\n0.286750 0.000658 0.643169 V\n0.289856 0.000073 0.145188 V\n0.718469 0.998453 0.859402 V\n0.001312 0.196009 0.748076 P\n0.998839 0.813180 0.251074 P\n0.163607 0.643198 0.606910 P\n0.171900 0.352832 0.105307 P\n0.350131 0.853395 0.897878 P\n0.356920 0.145016 0.400235 P\n0.498196 0.287811 0.749405 P\n0.497878 0.717255 0.247717 P\n0.651064 0.854324 0.608480 P\n0.654064 0.149365 0.101590 P\n0.843353 0.639357 0.892296 P\n0.828724 0.359137 0.396762 P\n0.007987 0.577381 0.888477 O\n0.995204 0.414014 0.392541 O\n0.074486 0.084600 0.663466 O\n0.072166 0.924783 0.166179 O\n0.127567 0.293615 0.808055 O\n0.121419 0.723678 0.314752 O\n0.158620 0.822451 0.594816 O\n0.170673 0.174426 0.085527 O\n0.256100 0.596070 0.710724 O\n0.254619 0.937955 0.984600 O\n0.258383 0.592452 0.510829 O\n0.275228 0.396665 0.204146 O\n0.257046 0.055520 0.483753 O\n0.271986 0.908642 0.788873 O\n0.255021 0.410491 0.003907 O\n0.280753 0.094629 0.288452 O\n0.337778 0.680749 0.911750 O\n0.354219 0.315596 0.416645 O\n0.367596 0.188979 0.689697 O\n0.365898 0.815904 0.191609 O\n0.429096 0.393200 0.835699 O\n0.431153 0.616979 0.335651 O\n0.478637 0.914517 0.606390 O\n0.484008 0.081810 0.103087 O\n0.524728 0.891984 0.906888 O\n0.528955 0.095916 0.412294 O\n0.565374 0.388760 0.660661 O\n0.563767 0.621603 0.156030 O\n0.615309 0.184155 0.804827 O\n0.620309 0.823251 0.301731 O\n0.630943 0.682592 0.591916 O\n0.632927 0.319113 0.083545 O\n0.732836 0.893424 0.719226 O\n0.745083 0.585732 0.986222 O\n0.746416 0.111882 0.206165 O\n0.749889 0.938558 0.527049 O\n0.748581 0.591650 0.786599 O\n0.739296 0.415148 0.497483 O\n0.746725 0.067001 0.012647 O\n0.726044 0.403009 0.298046 O\n0.862254 0.815851 0.906968 O\n0.840411 0.181494 0.414036 O\n0.875630 0.281811 0.684236 O\n0.876851 0.721309 0.185256 O\n0.938086 0.087071 0.835263 O\n0.928546 0.925350 0.335970 O\n0.992707 0.594152 0.608703 O\n0.002525 0.395294 0.115186 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9081066391750876,
"density_atomic": 0.08509387723089856,
"volume": 940.1381462842909,
"volume_molar": 7.0770553134618375,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.19951287,
"energy_per_atom": -7.589993910875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.75151287,
"band_gap": 0.2319000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9971171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.232000Z",
"spacegroup": 1
},
{
"id": "mp-774377",
"created_at": "2022-09-04T14:40:21.460504Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.258588 0.000000 0.000000\n0.042649 9.083770 0.000000\n0.206440 0.283785 10.479828\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.147010 0.174169 0.667264 Li\n0.186881 0.160769 0.167478 Li\n0.321150 0.331678 0.417779 Li\n0.336557 0.325444 0.917546 Li\n0.645910 0.674358 0.668364 Li\n0.687831 0.660575 0.168079 Li\n0.821389 0.831474 0.417156 Li\n0.836520 0.825730 0.917298 Li\n0.177771 0.498604 0.133191 Mn\n0.331065 0.664216 0.385262 Mn\n0.330663 0.996933 0.882161 Mn\n0.660150 0.338566 0.631012 Mn\n0.677782 0.999419 0.133938 Mn\n0.831107 0.498296 0.883060 Mn\n0.154060 0.840921 0.632866 Fe\n0.838218 0.162703 0.382245 Fe\n0.174062 0.829533 0.126352 B\n0.157372 0.502908 0.626520 B\n0.334244 0.999351 0.378015 B\n0.327296 0.667237 0.874759 B\n0.673742 0.329338 0.126827 B\n0.660206 0.999766 0.624257 B\n0.836544 0.496014 0.375233 B\n0.827507 0.166974 0.875327 B\n0.096635 0.480964 0.345297 O\n0.088994 0.179365 0.860721 O\n0.172336 0.788614 0.843451 O\n0.193736 0.876873 0.418713 O\n0.216929 0.135944 0.362816 O\n0.217844 0.534730 0.917788 O\n0.266556 0.365132 0.611092 O\n0.288511 0.965549 0.095982 O\n0.301805 0.629453 0.597640 O\n0.323572 0.710745 0.167603 O\n0.414122 0.313854 0.111970 O\n0.405745 0.011145 0.663602 O\n0.594426 0.986527 0.348347 O\n0.588635 0.680196 0.861134 O\n0.672862 0.288692 0.844456 O\n0.695062 0.372974 0.415690 O\n0.723311 0.633412 0.362198 O\n0.717001 0.034622 0.917610 O\n0.787904 0.465313 0.095752 O\n0.774255 0.862209 0.612315 O\n0.802989 0.125962 0.594356 O\n0.823143 0.210689 0.168347 O\n0.914099 0.814563 0.112050 O\n0.903891 0.516899 0.666682 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2087048890891876,
"density_atomic": 0.09588525047991657,
"volume": 500.59836898537105,
"volume_molar": 6.280570504700672,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -377.94923355,
"energy_per_atom": -7.873942365624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.94123355,
"band_gap": 2.6556,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.027000Z",
"spacegroup": 1
},
{
"id": "mp-759809",
"created_at": "2022-09-04T14:40:23.585555Z",
"structure_string": "V6 O5 F19\n1.0\n-5.369341 0.000000 0.000000\n0.065936 5.502670 0.000000\n-0.014494 -2.705726 -14.893034\nV O F\n6 5 19\ndirect\n0.951155 0.979275 0.004160 V\n0.507200 0.812898 0.667147 V\n0.975140 0.732491 0.336247 V\n0.449378 0.522908 0.995706 V\n0.028132 0.282479 0.664341 V\n0.520696 0.229605 0.335289 V\n0.806893 0.985017 0.359647 O\n0.734628 0.770792 0.017368 O\n0.693483 0.483874 0.357913 O\n0.233657 0.726762 0.982773 O\n0.205979 0.037141 0.645099 O\n0.275190 0.849557 0.307156 F\n0.952647 0.958103 0.886109 F\n0.567273 0.805561 0.551710 F\n0.903064 0.606109 0.223429 F\n0.407141 0.886567 0.779944 F\n0.074853 0.678249 0.442509 F\n0.453674 0.540694 0.113597 F\n0.784592 0.638828 0.689826 F\n0.772788 0.262071 0.020038 F\n0.298604 0.514779 0.642182 F\n0.226026 0.346818 0.305783 F\n0.580009 0.441361 0.886785 F\n0.916641 0.306142 0.556585 F\n0.597301 0.098929 0.223499 F\n0.077326 0.402706 0.778946 F\n0.423588 0.180885 0.442602 F\n0.083757 0.059626 0.112900 F\n0.726470 0.126526 0.691005 F\n0.272715 0.233250 0.979706 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.8175300517035176,
"density_atomic": 0.06817789980954128,
"volume": 440.02528801571555,
"volume_molar": 8.8329807413006,
"formula_full": "V6 O5 F19",
"formula_reduced": "V6O5F19",
"formula_anonymous": "A5B6C19",
"energy": -197.76699153,
"energy_per_atom": -6.592233051,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.35399153,
"band_gap": 1.8984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.318000Z",
"spacegroup": 1
}
]
}