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=10384",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10382",
"results": [
{
"id": "mp-1667834",
"created_at": "2022-09-04T14:40:43.231619Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n2.513519 4.366160 0.035321\n-2.396145 4.367692 10.071309\n7.377059 -4.246976 0.000309\nLi Ti Co O\n8 2 10 24\ndirect\n0.030836 0.746324 0.129250 Li\n0.518693 0.744459 0.628187 Li\n0.481279 0.255598 0.884064 Li\n0.969164 0.253620 0.382684 Li\n0.527341 0.745485 0.119391 Li\n0.020496 0.745303 0.620212 Li\n0.979457 0.254683 0.875192 Li\n0.472701 0.254540 0.373709 Li\n0.000168 0.999958 0.004762 Ti\n0.499845 0.000079 0.506439 Ti\n0.749954 0.500094 0.750346 Co\n0.000000 0.000026 0.662866 Co\n0.500001 0.999964 0.163582 Co\n0.499976 0.000010 0.834729 Co\n0.999999 0.999971 0.331366 Co\n0.250065 0.499912 0.250253 Co\n0.250320 0.500319 0.914933 Co\n0.749692 0.499686 0.414631 Co\n0.750387 0.500224 0.085731 Co\n0.249623 0.499781 0.585524 Co\n0.374546 0.595080 0.797288 O\n0.874281 0.595142 0.298015 O\n0.625526 0.404876 0.202206 O\n0.125687 0.404905 0.702922 O\n0.786360 0.099487 0.546836 O\n0.288445 0.099831 0.048812 O\n0.213744 0.900437 0.447350 O\n0.711423 0.900243 0.949033 O\n0.303826 0.114071 0.728744 O\n0.795782 0.114083 0.226240 O\n0.204260 0.885796 0.112117 O\n0.696086 0.886011 0.614677 O\n0.803877 0.110615 0.881227 O\n0.278304 0.102681 0.378039 O\n0.721723 0.897337 0.275422 O\n0.196098 0.889347 0.770570 O\n0.138625 0.401158 0.033123 O\n0.637134 0.400632 0.532995 O\n0.638576 0.401182 0.868538 O\n0.137540 0.400053 0.368216 O\n0.362907 0.599374 0.132359 O\n0.861379 0.598858 0.631941 O\n0.862441 0.599947 0.968154 O\n0.361434 0.598818 0.467323 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.331439621977676,
"density_atomic": 0.10205767308006095,
"volume": 431.1287791706109,
"volume_molar": 5.900723167846308,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -300.4166702,
"energy_per_atom": -6.827651595454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.5486702,
"band_gap": 0.6844000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.684000Z",
"spacegroup": 5
},
{
"id": "mp-771089",
"created_at": "2022-09-04T14:40:43.311508Z",
"structure_string": "Li4 Mn1 Fe5 O12\n1.0\n4.429385 2.565716 0.000000\n-4.429385 2.565716 0.000000\n0.000000 0.121929 10.222172\nLi Mn Fe O\n4 1 5 12\ndirect\n0.636512 0.151894 0.250851 Li\n0.848106 0.363488 0.749149 Li\n0.147530 0.648810 0.248598 Li\n0.351190 0.852470 0.751402 Li\n0.999435 0.000565 0.500000 Mn\n0.838221 0.161779 0.000000 Fe\n0.337613 0.662387 0.500000 Fe\n0.662847 0.337153 0.500000 Fe\n0.165341 0.834659 0.000000 Fe\n0.501627 0.498373 0.000000 Fe\n0.678813 0.009574 0.607540 O\n0.990426 0.321187 0.392460 O\n0.500904 0.154744 0.894983 O\n0.169616 0.527910 0.895124 O\n0.845256 0.499096 0.105017 O\n0.173529 0.151752 0.098075 O\n0.472090 0.830384 0.104876 O\n0.008785 0.678643 0.606587 O\n0.314135 0.314831 0.599243 O\n0.321357 0.991215 0.393413 O\n0.685169 0.685865 0.400757 O\n0.848248 0.826471 0.901925 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.9588662481806813,
"density_atomic": 0.09468855475028395,
"volume": 232.3406462166329,
"volume_molar": 6.3599457990269315,
"formula_full": "Li4 Mn1 Fe5 O12",
"formula_reduced": "Li4MnFe5O12",
"formula_anonymous": "AB4C5D12",
"energy": -157.4960513,
"energy_per_atom": -7.1589114227272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.3040513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9982966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.704000Z",
"spacegroup": 5
},
{
"id": "mp-1080329",
"created_at": "2022-09-04T14:40:43.506018Z",
"structure_string": "Ce4 Se8\n1.0\n6.238532 5.748423 0.000000\n-6.238532 5.748423 0.000000\n0.000000 2.314942 11.064517\nCe Se\n4 8\ndirect\n0.988873 0.989718 0.235900 Ce\n0.010282 0.011127 0.764100 Ce\n0.562461 0.817585 0.577611 Ce\n0.182415 0.437539 0.422389 Ce\n0.456243 0.543757 0.500000 Se\n0.949450 0.050550 0.000000 Se\n0.061126 0.684315 0.293349 Se\n0.315685 0.938874 0.706651 Se\n0.709048 0.021202 0.378402 Se\n0.978798 0.290952 0.621598 Se\n0.795687 0.778137 0.719159 Se\n0.221863 0.204313 0.280841 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.494504164251284,
"density_atomic": 0.015121248985409915,
"volume": 793.5852396570201,
"volume_molar": 39.82568348560758,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -68.62094391,
"energy_per_atom": -5.718411992499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.84494391,
"band_gap": 0.8900000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.082000Z",
"spacegroup": 5
},
{
"id": "mp-674349",
"created_at": "2022-09-04T14:40:43.845194Z",
"structure_string": "V10 Co2 O30\n1.0\n4.610503 8.721749 0.000000\n-4.610503 8.721749 0.000000\n0.000000 5.061277 7.926581\nV Co O\n10 2 30\ndirect\n0.031006 0.001928 0.655191 V\n0.178993 0.226465 0.230035 V\n0.320167 0.279151 0.638166 V\n0.467296 0.483081 0.692652 V\n0.516919 0.532704 0.307348 V\n0.720849 0.679833 0.361834 V\n0.147418 0.541056 0.347442 V\n0.458944 0.852582 0.652558 V\n0.773535 0.821007 0.769965 V\n0.998072 0.968994 0.344809 V\n0.036138 0.639802 0.981979 Co\n0.360198 0.963862 0.018021 Co\n0.366826 0.082316 0.123031 O\n0.068320 0.092773 0.401596 O\n0.138092 0.021364 0.132854 O\n0.232300 0.301705 0.312472 O\n0.815812 0.081912 0.309078 O\n0.918088 0.184188 0.690922 O\n0.064051 0.413059 0.098356 O\n0.120457 0.632369 0.111218 O\n0.434920 0.091259 0.587083 O\n0.564362 0.301782 0.815484 O\n0.698218 0.435638 0.184516 O\n0.908741 0.565080 0.412917 O\n0.259930 0.225157 0.846485 O\n0.363823 0.488268 0.280266 O\n0.445819 0.398414 0.552146 O\n0.601586 0.554181 0.447854 O\n0.511732 0.636177 0.719734 O\n0.774843 0.740070 0.153515 O\n0.130566 0.422002 0.566616 O\n0.252413 0.575603 0.793374 O\n0.424397 0.747587 0.206626 O\n0.577998 0.869434 0.433384 O\n0.917684 0.633174 0.876969 O\n0.068723 0.748194 0.362880 O\n0.251806 0.931277 0.637120 O\n0.698295 0.767700 0.687528 O\n0.978636 0.861908 0.867146 O\n0.907227 0.931680 0.598404 O\n0.586941 0.935949 0.901644 O\n0.367631 0.879543 0.888782 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 2.8842456589543874,
"density_atomic": 0.0658842338070149,
"volume": 637.4818006235678,
"volume_molar": 9.140488417365193,
"formula_full": "V10 Co2 O30",
"formula_reduced": "V5CoO15",
"formula_anonymous": "AB5C15",
"energy": -334.51980935999995,
"energy_per_atom": -7.964757365714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.63380936,
"band_gap": 0.4171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.568000Z",
"spacegroup": 5
},
{
"id": "mp-777844",
"created_at": "2022-09-04T14:40:44.136823Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.324956 5.865618 0.000000\n-6.324956 5.865618 0.000000\n0.000000 5.159077 11.654564\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994333 0.006358 0.748143 Li\n0.993642 0.005667 0.251857 Li\n0.713783 0.286217 0.500000 Li\n0.500235 0.501759 0.623583 Li\n0.712001 0.287999 0.000000 Li\n0.498241 0.499765 0.376417 Li\n0.288891 0.713892 0.748418 Li\n0.499736 0.499915 0.125154 Li\n0.500085 0.500264 0.874846 Li\n0.286108 0.711109 0.251582 Li\n0.006103 0.993897 0.500000 Li\n0.006825 0.993175 0.000000 Li\n0.624529 0.942247 0.441810 Mn\n0.057753 0.375471 0.558190 Mn\n0.942600 0.621706 0.694749 V\n0.942642 0.620083 0.196453 V\n0.379917 0.057358 0.803547 V\n0.619569 0.942760 0.945156 V\n0.378294 0.057400 0.305251 V\n0.057240 0.380431 0.054844 V\n0.715432 0.287129 0.749875 P\n0.864907 0.663299 0.442854 P\n0.660784 0.862546 0.692572 P\n0.712871 0.284568 0.250125 P\n0.862443 0.661337 0.943193 P\n0.660652 0.861763 0.193447 P\n0.336701 0.135093 0.557146 P\n0.138237 0.339348 0.806553 P\n0.285347 0.714653 0.500000 P\n0.338663 0.137557 0.056807 P\n0.137454 0.339216 0.307428 P\n0.285457 0.714543 0.000000 P\n0.987785 0.659702 0.829726 O\n0.947323 0.607085 0.539469 O\n0.743322 0.171057 0.857792 O\n0.989760 0.655478 0.329887 O\n0.829643 0.261687 0.638998 O\n0.843407 0.841972 0.680376 O\n0.736604 0.462124 0.759998 O\n0.852536 0.848727 0.423393 O\n0.949755 0.601669 0.038125 O\n0.738313 0.170357 0.361002 O\n0.828943 0.256678 0.142208 O\n0.843968 0.841974 0.179544 O\n0.705523 0.547716 0.475882 O\n0.600285 0.950092 0.787653 O\n0.663252 0.987974 0.577262 O\n0.539736 0.262609 0.741053 O\n0.737391 0.460264 0.258947 O\n0.543240 0.704093 0.727036 O\n0.842021 0.844771 0.928806 O\n0.703836 0.543927 0.977249 O\n0.598978 0.950274 0.288201 O\n0.452284 0.294477 0.524118 O\n0.660425 0.987719 0.079454 O\n0.537876 0.263396 0.240002 O\n0.462107 0.738031 0.509265 O\n0.344522 0.010240 0.670113 O\n0.544333 0.703422 0.226507 O\n0.392915 0.052677 0.460531 O\n0.296578 0.455667 0.773493 O\n0.158026 0.156032 0.820456 O\n0.456073 0.296164 0.022751 O\n0.261969 0.537893 0.490735 O\n0.461661 0.737131 0.009003 O\n0.340298 0.012215 0.170274 O\n0.398331 0.050245 0.961875 O\n0.295907 0.456760 0.272964 O\n0.151273 0.147464 0.576607 O\n0.171726 0.742894 0.608628 O\n0.257106 0.828274 0.391372 O\n0.049726 0.401022 0.711799 O\n0.158028 0.156593 0.319624 O\n0.262869 0.538339 0.990997 O\n0.155229 0.157979 0.071194 O\n0.170951 0.741521 0.108520 O\n0.012026 0.336748 0.422738 O\n0.258479 0.829049 0.891480 O\n0.049908 0.399715 0.212347 O\n0.012281 0.339575 0.920546 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1462352331775656,
"density_atomic": 0.09251085090130025,
"volume": 864.7634220265894,
"volume_molar": 6.509658814429257,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.00937062,
"energy_per_atom": -7.625117132750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.49737062,
"band_gap": 1.7001999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.150000Z",
"spacegroup": 5
},
{
"id": "mp-759638",
"created_at": "2022-09-04T14:40:52.147752Z",
"structure_string": "Y5 Tm11 O24\n1.0\n5.273559 7.461203 0.000000\n-5.273559 7.461203 0.000000\n0.000000 7.460805 7.454661\nY Tm O\n5 11 24\ndirect\n0.500987 0.000050 0.749502 Y\n0.032055 0.967945 0.000000 Y\n0.498622 0.000060 0.250228 Y\n0.999940 0.501378 0.749772 Y\n0.999950 0.499013 0.250498 Y\n0.283491 0.782548 0.716551 Tm\n0.217452 0.716509 0.283449 Tm\n0.250521 0.250350 0.466396 Tm\n0.250312 0.250972 0.967265 Tm\n0.467214 0.532786 0.500000 Tm\n0.532726 0.467274 0.000000 Tm\n0.749028 0.749688 0.032735 Tm\n0.749650 0.749479 0.533604 Tm\n0.716650 0.217988 0.782150 Tm\n0.782012 0.283350 0.217850 Tm\n0.967432 0.032568 0.500000 Tm\n0.241877 0.456558 0.519890 O\n0.261791 0.043274 0.715056 O\n0.730873 0.031265 0.476203 O\n0.030848 0.728106 0.975917 O\n0.531646 0.230362 0.261284 O\n0.231346 0.531708 0.760708 O\n0.956726 0.738209 0.284944 O\n0.543442 0.758123 0.480110 O\n0.273624 0.511828 0.206718 O\n0.226248 0.988258 0.492131 O\n0.988193 0.230063 0.992158 O\n0.511717 0.273616 0.706764 O\n0.769937 0.011807 0.007842 O\n0.011742 0.773752 0.507869 O\n0.726384 0.488283 0.293236 O\n0.488172 0.726376 0.793282 O\n0.456459 0.243062 0.019412 O\n0.042941 0.257540 0.219184 O\n0.769638 0.468354 0.738716 O\n0.468292 0.768654 0.239292 O\n0.968735 0.269127 0.523797 O\n0.271894 0.969152 0.024083 O\n0.756938 0.543541 0.980588 O\n0.742460 0.957059 0.780816 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Tm",
"O"
],
"chemical_system": "O-Tm-Y",
"density": 7.605231676340496,
"density_atomic": 0.06818509211286916,
"volume": 586.6384976614331,
"volume_molar": 8.832049020380202,
"formula_full": "Y5 Tm11 O24",
"formula_reduced": "Y5Tm11O24",
"formula_anonymous": "A5B11C24",
"energy": -362.39138455,
"energy_per_atom": -9.05978461375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.90338455,
"band_gap": 4.106400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.565000Z",
"spacegroup": 5
},
{
"id": "mp-1222261",
"created_at": "2022-09-04T14:40:52.207288Z",
"structure_string": "Mg3 Al8 Fe1 Si10 O36\n1.0\n8.665504 4.926099 0.000000\n-8.665504 4.926099 0.000000\n0.000000 0.004934 9.439809\nMg Al Fe Si O\n3 8 1 10 36\ndirect\n0.337480 0.662520 0.000000 Mg\n0.662510 0.337490 0.000000 Mg\n0.662539 0.337461 0.500000 Mg\n0.742374 0.642135 0.249878 Al\n0.257341 0.357413 0.249481 Al\n0.642587 0.742659 0.750519 Al\n0.357865 0.257626 0.750122 Al\n0.999963 0.500069 0.000023 Al\n0.499931 0.000037 0.999977 Al\n0.999152 0.499840 0.499868 Al\n0.500160 0.000848 0.500132 Al\n0.338245 0.661755 0.500000 Fe\n0.500036 0.499964 0.000000 Si\n0.500643 0.499357 0.500000 Si\n0.371600 0.101190 0.249977 Si\n0.628815 0.898985 0.249469 Si\n0.101015 0.371185 0.750531 Si\n0.898810 0.628400 0.750023 Si\n0.112500 0.729611 0.249471 Si\n0.887150 0.270649 0.250020 Si\n0.729351 0.112850 0.749980 Si\n0.270389 0.887500 0.750529 Si\n0.936297 0.693333 0.249565 O\n0.063408 0.306757 0.250014 O\n0.693243 0.936592 0.749986 O\n0.306667 0.063703 0.750435 O\n0.349728 0.856500 0.891736 O\n0.650241 0.143453 0.891592 O\n0.856547 0.349759 0.108408 O\n0.143500 0.650272 0.108264 O\n0.650476 0.143694 0.608440 O\n0.349946 0.859599 0.608507 O\n0.140401 0.650054 0.391493 O\n0.856306 0.349524 0.391560 O\n0.242432 0.914472 0.249926 O\n0.757769 0.085628 0.249917 O\n0.914372 0.242231 0.750083 O\n0.085528 0.757568 0.750074 O\n0.135779 0.482832 0.891982 O\n0.864191 0.517088 0.891966 O\n0.482912 0.135809 0.108034 O\n0.517168 0.864221 0.108018 O\n0.863966 0.517059 0.608235 O\n0.133837 0.481189 0.607960 O\n0.518811 0.866163 0.392040 O\n0.482941 0.136034 0.391765 O\n0.293005 0.205272 0.249892 O\n0.706879 0.794493 0.250040 O\n0.205507 0.293121 0.749960 O\n0.794728 0.706995 0.750108 O\n0.478143 0.353749 0.901206 O\n0.521858 0.646309 0.901269 O\n0.353691 0.478142 0.098731 O\n0.646251 0.521857 0.098794 O\n0.524421 0.645845 0.599054 O\n0.478220 0.353350 0.599015 O\n0.646650 0.521780 0.400985 O\n0.354155 0.475579 0.400946 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Si",
"density": 2.475500865959815,
"density_atomic": 0.07196773392353356,
"volume": 805.9167190344715,
"volume_molar": 8.367834349763722,
"formula_full": "Mg3 Al8 Fe1 Si10 O36",
"formula_reduced": "Mg3Al8Fe(Si5O18)2",
"formula_anonymous": "AB3C8D10E36",
"energy": -465.59162594,
"energy_per_atom": -8.027441826551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.60362594,
"band_gap": 3.9981,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.848000Z",
"spacegroup": 5
},
{
"id": "mp-1222462",
"created_at": "2022-09-04T14:40:52.811153Z",
"structure_string": "Li4 Co1 Te1 O6\n1.0\n4.514894 2.631610 0.000000\n-4.514894 2.631610 0.000000\n0.000000 1.841832 4.892310\nLi Co Te O\n4 1 1 6\ndirect\n0.828748 0.171252 0.500000 Li\n0.169793 0.830207 0.500000 Li\n0.501603 0.498397 0.500000 Li\n0.666061 0.333939 0.000000 Li\n0.334338 0.665662 0.000000 Co\n0.000226 0.999774 0.000000 Te\n0.083557 0.388510 0.766186 O\n0.380310 0.069056 0.764243 O\n0.930944 0.619690 0.235757 O\n0.611490 0.916443 0.233814 O\n0.225297 0.232366 0.224125 O\n0.767634 0.774703 0.775875 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-O-Te",
"density": 4.432092933008556,
"density_atomic": 0.10322103173235982,
"volume": 116.25537740326614,
"volume_molar": 5.834218723578267,
"formula_full": "Li4 Co1 Te1 O6",
"formula_reduced": "Li4CoTeO6",
"formula_anonymous": "ABC4D6",
"energy": -71.44124806,
"energy_per_atom": -5.953437338333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.68124806,
"band_gap": 2.3692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.401000Z",
"spacegroup": 5
},
{
"id": "mp-768821",
"created_at": "2022-09-04T14:40:52.643935Z",
"structure_string": "Li6 Bi6 B6 O21\n1.0\n4.407130 7.387637 0.000000\n-4.407130 7.387637 0.000000\n0.000000 0.081330 7.776037\nLi Bi B O\n6 6 6 21\ndirect\n0.334473 0.328968 0.274120 Li\n0.016027 0.989424 0.254297 Li\n0.010576 0.983973 0.745703 Li\n0.314859 0.344599 0.808279 Li\n0.671032 0.665527 0.725880 Li\n0.655401 0.685141 0.191721 Li\n0.620946 0.062256 0.994400 Bi\n0.740057 0.989611 0.496646 Bi\n0.937744 0.379054 0.005600 Bi\n0.010389 0.259943 0.503354 Bi\n0.308613 0.691387 0.500000 Bi\n0.404991 0.595009 0.000000 Bi\n0.338123 0.001996 0.741176 B\n0.646124 0.348076 0.698937 B\n0.006781 0.662482 0.761402 B\n0.998004 0.661877 0.258824 B\n0.651924 0.353876 0.301063 B\n0.337518 0.993219 0.238598 B\n0.731277 0.172200 0.758937 O\n0.431595 0.087239 0.800013 O\n0.577874 0.258064 0.373644 O\n0.154287 0.100932 0.745354 O\n0.236458 0.165411 0.292930 O\n0.463442 0.453614 0.717693 O\n0.425562 0.332397 0.041499 O\n0.984415 0.015585 0.500000 O\n0.064225 0.487781 0.813683 O\n0.166624 0.574342 0.322639 O\n0.827800 0.268723 0.241063 O\n0.912761 0.568405 0.199987 O\n0.741936 0.422126 0.626356 O\n0.124201 0.731465 0.763106 O\n0.899068 0.845713 0.254646 O\n0.834589 0.763542 0.707070 O\n0.546386 0.536558 0.282307 O\n0.667603 0.574438 0.958501 O\n0.512219 0.935775 0.186317 O\n0.425658 0.833376 0.677361 O\n0.268535 0.875799 0.236894 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.563178292163015,
"density_atomic": 0.07702201636674187,
"volume": 506.3487278014214,
"volume_molar": 7.818726442223294,
"formula_full": "Li6 Bi6 B6 O21",
"formula_reduced": "Li2Bi2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -267.45352304,
"energy_per_atom": -6.857782642051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.02652304,
"band_gap": 2.696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.244000Z",
"spacegroup": 5
},
{
"id": "mp-1220359",
"created_at": "2022-09-04T14:40:53.191961Z",
"structure_string": "Nd10 S18\n1.0\n2.763202 11.815353 0.000000\n-2.763202 11.815353 0.000000\n0.000000 1.433609 9.825383\nNd S\n10 18\ndirect\n0.555296 0.459489 0.264767 Nd\n0.350091 0.251212 0.651953 Nd\n0.155818 0.053958 0.071649 Nd\n0.943795 0.866973 0.458669 Nd\n0.767775 0.639366 0.867921 Nd\n0.133027 0.056205 0.541331 Nd\n0.946042 0.844182 0.928351 Nd\n0.748788 0.649909 0.348047 Nd\n0.540511 0.444704 0.735233 Nd\n0.360634 0.232225 0.132079 Nd\n0.025307 0.927364 0.678904 S\n0.423705 0.326471 0.874670 S\n0.618521 0.534088 0.486881 S\n0.842503 0.716614 0.077797 S\n0.225869 0.129362 0.285972 S\n0.465912 0.381479 0.513119 S\n0.870638 0.774131 0.714028 S\n0.072636 0.974693 0.321096 S\n0.283386 0.157497 0.922203 S\n0.673529 0.576295 0.125330 S\n0.299871 0.700129 0.000000 S\n0.711300 0.114181 0.173462 S\n0.885819 0.288700 0.826538 S\n0.113531 0.509149 0.375821 S\n0.490851 0.886469 0.624179 S\n0.992807 0.396595 0.611830 S\n0.798632 0.201368 0.000000 S\n0.603405 0.007193 0.388170 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Nd",
"S"
],
"chemical_system": "Nd-S",
"density": 5.227252621340646,
"density_atomic": 0.043643463790709276,
"volume": 641.5622768686059,
"volume_molar": 13.798494062888702,
"formula_full": "Nd10 S18",
"formula_reduced": "Nd5S9",
"formula_anonymous": "A5B9",
"energy": -181.1920165,
"energy_per_atom": -6.471143446428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.1380165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5808421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.454000Z",
"spacegroup": 5
},
{
"id": "mp-1046936",
"created_at": "2022-09-04T14:40:53.521439Z",
"structure_string": "Sr4 Ga2 Co4 O14\n1.0\n5.044843 0.001529 -1.157873\n-0.273396 5.093502 -1.193829\n0.216998 0.238100 12.461166\nSr Ga Co O\n4 2 4 14\ndirect\n0.155913 0.158476 0.299416 Sr\n0.857130 0.843587 0.700233 Sr\n0.655611 0.644348 0.299171 Sr\n0.356643 0.359585 0.700509 Sr\n0.201682 0.821117 0.499616 Ga\n0.700806 0.180942 0.498531 Ga\n0.444818 0.939787 0.875777 Co\n0.067115 0.561507 0.121244 Co\n0.947285 0.440914 0.881666 Co\n0.571824 0.064023 0.129619 Co\n0.808269 0.303738 0.131473 O\n0.832447 0.841354 0.498978 O\n0.308909 0.330881 0.134354 O\n0.844454 0.351302 0.644501 O\n0.691200 0.183050 0.857505 O\n0.196516 0.177647 0.863735 O\n0.333172 0.162350 0.499186 O\n0.181561 0.682303 0.865661 O\n0.683084 0.693025 0.873092 O\n0.343670 0.799263 0.646110 O\n0.195929 0.652285 0.351823 O\n0.693368 0.198692 0.348262 O\n0.840862 0.807160 0.141368 O\n0.339378 0.833183 0.140843 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"Co",
"O"
],
"chemical_system": "Co-Ga-O-Sr",
"density": 4.8822157440785015,
"density_atomic": 0.07430454254128184,
"volume": 322.9950576260687,
"volume_molar": 8.104673757535403,
"formula_full": "Sr4 Ga2 Co4 O14",
"formula_reduced": "Sr2GaCo2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.93436717999998,
"energy_per_atom": -6.538931965833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.76436718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1499385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.798000Z",
"spacegroup": 5
},
{
"id": "mp-771177",
"created_at": "2022-09-04T14:40:54.734791Z",
"structure_string": "Li5 Co2 Cu5 O12\n1.0\n4.221439 2.672302 0.000000\n-4.221439 2.672302 0.000000\n0.000000 0.545157 9.506199\nLi Co Cu O\n5 2 5 12\ndirect\n0.833309 0.659907 0.257666 Li\n0.674830 0.848179 0.745124 Li\n0.340093 0.166691 0.742334 Li\n0.151821 0.325170 0.254876 Li\n0.083488 0.916512 0.500000 Li\n0.753517 0.246483 0.500000 Co\n0.249933 0.750067 0.000000 Co\n0.919895 0.080105 0.000000 Cu\n0.005411 0.510919 0.748420 Cu\n0.489081 0.994589 0.251580 Cu\n0.580291 0.419709 0.000000 Cu\n0.417512 0.582488 0.500000 Cu\n0.015954 0.214744 0.629672 O\n0.785256 0.984046 0.370328 O\n0.922751 0.424501 0.096330 O\n0.575499 0.077249 0.903670 O\n0.699492 0.517037 0.622042 O\n0.482963 0.300508 0.377958 O\n0.517774 0.699724 0.125659 O\n0.300276 0.482226 0.874341 O\n0.433185 0.919333 0.599182 O\n0.080667 0.566815 0.400818 O\n0.195940 0.008937 0.130178 O\n0.991063 0.804060 0.869822 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 5.127634852429302,
"density_atomic": 0.11189953706058871,
"volume": 214.47809910960623,
"volume_molar": 5.381738761563664,
"formula_full": "Li5 Co2 Cu5 O12",
"formula_reduced": "Li5Co2Cu5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -136.8556258,
"energy_per_atom": -5.7023177416666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.3356258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.032392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.999000Z",
"spacegroup": 5
}
]
}