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=-id&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=10121",
"results": [
{
"id": "mp-1147618",
"created_at": "2022-09-04T14:48:19.829483Z",
"structure_string": "K12 Zn2 S8\n1.0\n4.942935 -8.561414 0.000000\n4.942935 8.561414 0.000000\n0.000000 0.000000 7.695349\nK Zn S\n12 2 8\ndirect\n0.293397 0.146699 0.954566 K\n0.853301 0.706603 0.954566 K\n0.853301 0.146699 0.954566 K\n0.706603 0.853301 0.454566 K\n0.146699 0.293397 0.454566 K\n0.146699 0.853301 0.454566 K\n0.056334 0.528167 0.134480 K\n0.471833 0.943666 0.134480 K\n0.471833 0.528167 0.134480 K\n0.943666 0.471833 0.634480 K\n0.528167 0.056334 0.634480 K\n0.528167 0.471833 0.634480 K\n0.666667 0.333333 0.249536 Zn\n0.333333 0.666667 0.749536 Zn\n0.666667 0.333333 0.932832 S\n0.333333 0.666667 0.432832 S\n0.395185 0.197593 0.347800 S\n0.802407 0.604815 0.347800 S\n0.802407 0.197593 0.347800 S\n0.604815 0.802407 0.847800 S\n0.197593 0.395185 0.847800 S\n0.197593 0.802407 0.847800 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Zn",
"S"
],
"chemical_system": "K-S-Zn",
"density": 2.1837186059678793,
"density_atomic": 0.03377800272383322,
"volume": 651.3114520082963,
"volume_molar": 17.828587466336117,
"formula_full": "K12 Zn2 S8",
"formula_reduced": "K6ZnS4",
"formula_anonymous": "AB4C6",
"energy": -76.44313811,
"energy_per_atom": -3.4746880959090913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.41913811,
"band_gap": 1.9714,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.322000Z",
"spacegroup": 186
},
{
"id": "mp-1147617",
"created_at": "2022-09-04T14:40:43.984502Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.327779 0.000000 0.000000\n0.000000 11.599936 0.000000\n0.000000 0.028466 23.153552\nLi Zn P S\n24 12 16 64\ndirect\n0.250896 0.369826 0.186607 Li\n0.251234 0.377881 0.937696 Li\n0.751234 0.622119 0.062304 Li\n0.750896 0.630174 0.813393 Li\n0.498330 0.875761 0.562126 Li\n0.499460 0.375109 0.562259 Li\n0.501978 0.876207 0.312158 Li\n0.500772 0.373666 0.313406 Li\n0.999460 0.624891 0.437741 Li\n0.998330 0.124239 0.437874 Li\n0.494130 0.877109 0.062850 Li\n0.506049 0.372116 0.062380 Li\n0.999123 0.626462 0.188532 Li\n0.997379 0.123386 0.186893 Li\n0.497379 0.876614 0.813107 Li\n0.499123 0.373538 0.811468 Li\n0.006049 0.627884 0.937620 Li\n0.994130 0.122891 0.937150 Li\n0.000772 0.626334 0.686594 Li\n0.001978 0.123793 0.687842 Li\n0.503679 0.123469 0.187135 Li\n0.495157 0.626758 0.937041 Li\n0.995157 0.373242 0.062959 Li\n0.003679 0.876531 0.812865 Li\n0.499536 0.124027 0.688333 Zn\n0.494881 0.627588 0.686507 Zn\n0.499706 0.124812 0.437320 Zn\n0.501150 0.625408 0.437699 Zn\n0.999706 0.875188 0.562680 Zn\n0.001150 0.374592 0.562301 Zn\n0.502072 0.624999 0.188787 Zn\n0.999536 0.875973 0.311667 Zn\n0.994881 0.372412 0.313493 Zn\n0.504613 0.122608 0.937392 Zn\n0.004613 0.877392 0.062608 Zn\n0.002072 0.375001 0.811213 Zn\n0.250001 0.125195 0.562541 P\n0.249811 0.624950 0.562323 P\n0.247005 0.129109 0.312719 P\n0.252782 0.625223 0.312424 P\n0.750001 0.874805 0.437459 P\n0.749811 0.375050 0.437677 P\n0.250104 0.121739 0.064300 P\n0.249869 0.628026 0.061057 P\n0.753249 0.874009 0.189041 P\n0.747149 0.380317 0.186044 P\n0.253249 0.125991 0.810959 P\n0.247149 0.619683 0.813956 P\n0.750104 0.878261 0.935700 P\n0.749869 0.371974 0.938943 P\n0.747005 0.870891 0.687281 P\n0.752782 0.374777 0.687576 P\n0.136162 0.019871 0.760779 S\n0.130919 0.513530 0.759020 S\n0.135434 0.013719 0.510571 S\n0.135211 0.513667 0.510297 S\n0.630429 0.763370 0.633989 S\n0.634367 0.265617 0.636405 S\n0.134937 0.016074 0.260545 S\n0.131466 0.513296 0.260964 S\n0.635346 0.763577 0.385418 S\n0.636294 0.263492 0.385632 S\n0.131199 0.017838 0.010002 S\n0.130481 0.516861 0.011066 S\n0.632550 0.763068 0.135488 S\n0.634352 0.270528 0.135719 S\n0.631657 0.767066 0.885423 S\n0.629123 0.267870 0.885416 S\n0.364187 0.728817 0.506435 S\n0.364829 0.229043 0.506752 S\n0.363703 0.729812 0.256332 S\n0.367758 0.230390 0.258569 S\n0.863711 0.479788 0.382032 S\n0.864883 0.978458 0.381717 S\n0.371558 0.729243 0.010177 S\n0.368169 0.228226 0.007084 S\n0.872523 0.484429 0.134361 S\n0.864599 0.976934 0.131764 S\n0.366398 0.724613 0.758956 S\n0.369697 0.232455 0.757054 S\n0.869251 0.479071 0.882366 S\n0.868799 0.979406 0.883780 S\n0.865488 0.479380 0.631921 S\n0.864288 0.976027 0.632631 S\n0.135346 0.236423 0.614582 S\n0.136294 0.736508 0.614368 S\n0.130429 0.236630 0.366011 S\n0.134367 0.734383 0.363595 S\n0.635434 0.986281 0.489429 S\n0.635211 0.486333 0.489703 S\n0.131657 0.232934 0.114577 S\n0.129123 0.732130 0.114584 S\n0.636162 0.980129 0.239221 S\n0.630919 0.486470 0.240980 S\n0.132550 0.236932 0.864512 S\n0.134352 0.729472 0.864281 S\n0.631199 0.982162 0.989998 S\n0.630481 0.483139 0.988934 S\n0.634937 0.983926 0.739455 S\n0.631466 0.486704 0.739036 S\n0.364883 0.021542 0.618283 S\n0.363711 0.520212 0.617968 S\n0.364288 0.023973 0.367369 S\n0.365488 0.520620 0.368079 S\n0.864829 0.770957 0.493248 S\n0.864187 0.271183 0.493565 S\n0.368799 0.020594 0.116220 S\n0.369251 0.520929 0.117634 S\n0.869697 0.767545 0.242946 S\n0.866398 0.275387 0.241044 S\n0.364599 0.023066 0.868236 S\n0.372523 0.515571 0.865639 S\n0.868169 0.771774 0.992916 S\n0.871558 0.270757 0.989823 S\n0.867758 0.769610 0.741431 S\n0.863703 0.270188 0.743668 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3193719024101624,
"density_atomic": 0.04630272196603826,
"volume": 2505.252284845861,
"volume_molar": 13.006018878149474,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2455191199999,
"energy_per_atom": -4.562461371724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.05351912,
"band_gap": 2.6821,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0206453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.557000Z",
"spacegroup": 4
},
{
"id": "mp-1147616",
"created_at": "2022-09-04T14:40:31.364810Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.336104 0.000000 0.000000\n-0.011493 11.588596 0.000000\n-0.000123 -0.005338 23.141028\nLi Zn P S\n24 12 16 64\ndirect\n0.248783 0.998550 0.120723 Li\n0.744707 0.750063 0.248262 Li\n0.751768 0.251485 0.248190 Li\n0.749221 0.244134 0.001104 Li\n0.499512 0.500174 0.749831 Li\n0.496524 0.998452 0.749036 Li\n0.496750 0.502056 0.500146 Li\n0.499755 0.998008 0.500835 Li\n0.995753 0.751877 0.626064 Li\n0.998181 0.250404 0.624953 Li\n0.488948 0.501040 0.248604 Li\n0.491086 0.999758 0.252752 Li\n0.003723 0.752469 0.377936 Li\n0.007298 0.252392 0.377653 Li\n0.498216 0.503873 0.000420 Li\n0.498610 0.997126 0.998856 Li\n0.001061 0.744949 0.121814 Li\n0.011378 0.250773 0.124645 Li\n0.997886 0.749532 0.874481 Li\n0.001115 0.247867 0.872942 Li\n0.493549 0.748783 0.376296 Li\n0.494295 0.253358 0.124862 Li\n0.500295 0.748794 0.123572 Li\n0.000608 0.997489 0.998098 Li\n0.493761 0.247743 0.873824 Zn\n0.499724 0.751306 0.875761 Zn\n0.501457 0.249695 0.625204 Zn\n0.499904 0.750399 0.624758 Zn\n0.001224 0.500310 0.749855 Zn\n0.000139 0.999940 0.749883 Zn\n0.495450 0.249990 0.376740 Zn\n0.001479 0.500716 0.501293 Zn\n0.002279 0.998338 0.500472 Zn\n0.012611 0.500757 0.250295 Zn\n0.005976 0.000113 0.250127 Zn\n0.008831 0.502781 0.999567 Zn\n0.249569 0.250179 0.749576 P\n0.250173 0.749527 0.750058 P\n0.250300 0.250422 0.500626 P\n0.249029 0.746086 0.501398 P\n0.749534 0.499942 0.624974 P\n0.749861 0.000320 0.624940 P\n0.248562 0.244815 0.250717 P\n0.253041 0.751017 0.249442 P\n0.750680 0.498346 0.372060 P\n0.751093 0.001769 0.376325 P\n0.253111 0.254200 0.001378 P\n0.247574 0.754039 0.997111 P\n0.749533 0.497442 0.125723 P\n0.752049 0.997875 0.126487 P\n0.752570 0.499277 0.875719 P\n0.745967 0.005401 0.874183 P\n0.127471 0.356319 0.948053 S\n0.130770 0.857009 0.945101 S\n0.134592 0.361259 0.697580 S\n0.135623 0.861272 0.698133 S\n0.634775 0.608894 0.824436 S\n0.628644 0.112186 0.820887 S\n0.138456 0.363596 0.448696 S\n0.137411 0.861109 0.449225 S\n0.635759 0.611404 0.572892 S\n0.635646 0.111729 0.572817 S\n0.138100 0.358373 0.198310 S\n0.125944 0.858690 0.195950 S\n0.631436 0.605679 0.320784 S\n0.633168 0.113510 0.322739 S\n0.639083 0.604899 0.074203 S\n0.629094 0.105388 0.075714 S\n0.364726 0.645753 0.694254 S\n0.363990 0.146393 0.693779 S\n0.360021 0.643401 0.446828 S\n0.362640 0.144566 0.444710 S\n0.863285 0.896268 0.568907 S\n0.862609 0.395382 0.568887 S\n0.361919 0.647164 0.194736 S\n0.367118 0.143048 0.196351 S\n0.869155 0.897041 0.319388 S\n0.875905 0.392438 0.318593 S\n0.370706 0.647444 0.945259 S\n0.365304 0.146955 0.945438 S\n0.874044 0.898066 0.074859 S\n0.876697 0.394152 0.071898 S\n0.863381 0.900341 0.819799 S\n0.865197 0.395365 0.819693 S\n0.137348 0.137671 0.801687 S\n0.135641 0.638082 0.802198 S\n0.134745 0.139485 0.552339 S\n0.127048 0.640734 0.554331 S\n0.635587 0.388443 0.677233 S\n0.636358 0.888485 0.677078 S\n0.130930 0.138941 0.304199 S\n0.127286 0.646492 0.302033 S\n0.635828 0.389382 0.425054 S\n0.634587 0.894383 0.425717 S\n0.132260 0.142893 0.051550 S\n0.141083 0.639131 0.051338 S\n0.633640 0.390439 0.178755 S\n0.626510 0.896636 0.179411 S\n0.629976 0.387786 0.927177 S\n0.635938 0.891574 0.926542 S\n0.361994 0.355451 0.805520 S\n0.365193 0.853380 0.805604 S\n0.366424 0.353709 0.555911 S\n0.362262 0.853027 0.556886 S\n0.863438 0.603577 0.681158 S\n0.864943 0.104247 0.680561 S\n0.365572 0.350305 0.304970 S\n0.362098 0.854688 0.304342 S\n0.867341 0.600104 0.427700 S\n0.873141 0.105470 0.428763 S\n0.369710 0.358713 0.053173 S\n0.366428 0.855130 0.053024 S\n0.876281 0.601451 0.179854 S\n0.873975 0.107931 0.180961 S\n0.863880 0.603303 0.931943 S\n0.865380 0.107708 0.928522 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3208266724721183,
"density_atomic": 0.04633176423115895,
"volume": 2503.681910778349,
"volume_molar": 12.997866280149122,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.24121888,
"energy_per_atom": -4.562424300689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.04921888,
"band_gap": 2.4502000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0767161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.225000Z",
"spacegroup": 1
},
{
"id": "mp-1147615",
"created_at": "2022-09-04T14:47:23.135871Z",
"structure_string": "Nb1 Cu6 O8\n1.0\n0.000000 4.646852 4.646852\n4.646852 0.000000 4.646852\n4.646852 4.646852 0.000000\nNb Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.864573 0.864573 0.864573 O\n0.406282 0.864573 0.864573 O\n0.864573 0.864573 0.406282 O\n0.593718 0.135427 0.135427 O\n0.864573 0.406282 0.864573 O\n0.135427 0.593718 0.135427 O\n0.135427 0.135427 0.135427 O\n0.135427 0.135427 0.593718 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O",
"density": 4.982727789301379,
"density_atomic": 0.07474544666617991,
"volume": 200.68112064392884,
"volume_molar": 8.056866375948543,
"formula_full": "Nb1 Cu6 O8",
"formula_reduced": "Nb(Cu3O4)2",
"formula_anonymous": "AB6C8",
"energy": -93.98844279,
"energy_per_atom": -6.265896186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.49244279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.586000Z",
"spacegroup": 225
},
{
"id": "mp-1147614",
"created_at": "2022-09-04T14:41:10.028807Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.349765 0.000000 0.000000\n-0.015863 11.605413 0.000000\n-0.015658 -0.016837 23.109926\nLi Zn P S\n24 12 16 64\ndirect\n0.257754 0.503344 0.877361 Li\n0.249694 0.993829 0.872467 Li\n0.748812 0.242468 0.752809 Li\n0.755226 0.258324 0.996115 Li\n0.493980 0.502082 0.250344 Li\n0.495080 0.002328 0.251827 Li\n0.498666 0.500121 0.499610 Li\n0.494584 0.997970 0.498742 Li\n0.997206 0.249845 0.374935 Li\n0.998862 0.750232 0.374672 Li\n0.503050 0.502124 0.747896 Li\n0.497302 0.995588 0.748902 Li\n0.001623 0.248254 0.622767 Li\n0.996767 0.749605 0.624213 Li\n0.505428 0.503798 0.999708 Li\n0.007719 0.251384 0.875173 Li\n0.987602 0.750612 0.874986 Li\n0.001846 0.250506 0.127712 Li\n0.996851 0.749549 0.124776 Li\n0.517725 0.751296 0.874329 Li\n0.497593 0.250777 0.875673 Li\n0.997135 0.996943 0.749209 Li\n0.007076 0.501449 0.002669 Li\n0.000029 0.997257 0.000384 Li\n0.502576 0.998385 0.001865 Zn\n0.503999 0.748798 0.124408 Zn\n0.490749 0.252135 0.127164 Zn\n0.500789 0.749755 0.374831 Zn\n0.502076 0.250246 0.375133 Zn\n0.000329 0.500036 0.250329 Zn\n0.999214 0.000410 0.249369 Zn\n0.500212 0.750892 0.626133 Zn\n0.493116 0.248227 0.623081 Zn\n0.001256 0.500548 0.499560 Zn\n0.000432 0.999766 0.499758 Zn\n0.001016 0.500318 0.749876 Zn\n0.249169 0.751000 0.249521 P\n0.248642 0.250350 0.250647 P\n0.249972 0.749379 0.500019 P\n0.249108 0.250184 0.499312 P\n0.749994 0.500209 0.375062 P\n0.750156 0.000040 0.374834 P\n0.249591 0.751956 0.748127 P\n0.250326 0.255928 0.751923 P\n0.752291 0.499004 0.625126 P\n0.745630 0.005647 0.623904 P\n0.251959 0.748454 0.996975 P\n0.249785 0.244636 0.002240 P\n0.752123 0.498752 0.874275 P\n0.750452 0.010290 0.876476 P\n0.746631 0.493672 0.126194 P\n0.751278 0.992446 0.125528 P\n0.139540 0.648823 0.052338 S\n0.129536 0.143584 0.053955 S\n0.135629 0.639273 0.301858 S\n0.132713 0.139265 0.302232 S\n0.628878 0.386816 0.179533 S\n0.625212 0.891989 0.178139 S\n0.135800 0.637916 0.552144 S\n0.138015 0.137373 0.551601 S\n0.636353 0.388802 0.427423 S\n0.635869 0.888598 0.426904 S\n0.131904 0.639925 0.802358 S\n0.132710 0.144245 0.802153 S\n0.631708 0.386098 0.676118 S\n0.636277 0.891688 0.676483 S\n0.631964 0.391585 0.926824 S\n0.632848 0.902498 0.930214 S\n0.364411 0.353368 0.306418 S\n0.363351 0.853951 0.306098 S\n0.360644 0.355911 0.555366 S\n0.364965 0.852786 0.555777 S\n0.864748 0.103861 0.430686 S\n0.864042 0.604542 0.430942 S\n0.372329 0.360779 0.803772 S\n0.369505 0.851375 0.803630 S\n0.865720 0.107720 0.678003 S\n0.862733 0.603466 0.681354 S\n0.376290 0.351645 0.052513 S\n0.371521 0.857086 0.053247 S\n0.872033 0.114418 0.929697 S\n0.879383 0.595658 0.925931 S\n0.859670 0.102850 0.180222 S\n0.863471 0.599274 0.180645 S\n0.134698 0.862285 0.197496 S\n0.137803 0.363091 0.198397 S\n0.135580 0.860808 0.447935 S\n0.133753 0.360812 0.447310 S\n0.635706 0.611201 0.322786 S\n0.636705 0.112197 0.322839 S\n0.128715 0.854004 0.697206 S\n0.129651 0.358932 0.697774 S\n0.633812 0.608584 0.574091 S\n0.626944 0.111596 0.570620 S\n0.134481 0.857037 0.945413 S\n0.139577 0.354527 0.948403 S\n0.633542 0.600670 0.821915 S\n0.623096 0.108866 0.822646 S\n0.637032 0.607718 0.073726 S\n0.629918 0.109914 0.073283 S\n0.362541 0.647505 0.193279 S\n0.359650 0.144249 0.194726 S\n0.364016 0.645764 0.443898 S\n0.364076 0.146901 0.443553 S\n0.864422 0.396155 0.319484 S\n0.863905 0.896275 0.318819 S\n0.368486 0.645219 0.695056 S\n0.367673 0.150865 0.697056 S\n0.865520 0.395605 0.569099 S\n0.862546 0.900539 0.569337 S\n0.378527 0.647183 0.945206 S\n0.372135 0.137124 0.948241 S\n0.872835 0.389580 0.818898 S\n0.866783 0.903352 0.825534 S\n0.866962 0.391921 0.072262 S\n0.858666 0.891190 0.070186 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.317191934591673,
"density_atomic": 0.04625920223395496,
"volume": 2507.6091760798727,
"volume_molar": 13.018254680535016,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2248617299999,
"energy_per_atom": -4.562283290775861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.0328617299999,
"band_gap": 2.6735999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.982000Z",
"spacegroup": 1
},
{
"id": "mp-1147613",
"created_at": "2022-09-04T14:45:53.638864Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.308439 0.000000 0.000000\n0.006982 11.584766 0.000000\n0.035854 0.043546 23.137041\nLi Zn P S\n24 12 16 64\ndirect\n0.744668 0.504449 0.879580 Li\n0.746493 0.997253 0.876557 Li\n0.249158 0.756994 0.751795 Li\n0.245460 0.751290 0.000016 Li\n0.503902 0.498670 0.250218 Li\n0.503286 0.998980 0.250608 Li\n0.500869 0.500602 0.499266 Li\n0.503461 0.001991 0.498919 Li\n0.001321 0.750748 0.374499 Li\n0.000793 0.250334 0.374541 Li\n0.498800 0.498542 0.748232 Li\n0.502124 0.003431 0.748785 Li\n0.998715 0.751782 0.623202 Li\n0.000864 0.250415 0.623832 Li\n0.497250 0.497031 0.001439 Li\n0.498322 0.000234 0.002151 Li\n0.994450 0.749729 0.876031 Li\n0.997781 0.750277 0.126580 Li\n0.002792 0.248901 0.124862 Li\n0.488694 0.250061 0.875659 Li\n0.495820 0.751783 0.875185 Li\n0.998403 0.001630 0.749132 Li\n0.997680 0.500655 0.001760 Li\n0.000694 0.002755 0.001077 Li\n0.011022 0.247235 0.876151 Zn\n0.501218 0.248867 0.123750 Zn\n0.505255 0.748379 0.125927 Zn\n0.499486 0.249507 0.374560 Zn\n0.499126 0.749555 0.374584 Zn\n0.999996 0.499666 0.249739 Zn\n0.999824 0.999291 0.249420 Zn\n0.501377 0.249066 0.626175 Zn\n0.506058 0.751808 0.623231 Zn\n0.998808 0.499179 0.499184 Zn\n0.000170 0.999633 0.499614 Zn\n0.001112 0.498867 0.749274 Zn\n0.750387 0.249721 0.249815 P\n0.750540 0.749880 0.250407 P\n0.749878 0.250581 0.500133 P\n0.750409 0.750071 0.499655 P\n0.249977 0.500146 0.375084 P\n0.249783 0.000201 0.375002 P\n0.749808 0.242999 0.748544 P\n0.749345 0.743854 0.752057 P\n0.247540 0.500560 0.625219 P\n0.253398 0.995465 0.624351 P\n0.749439 0.258970 0.999247 P\n0.749767 0.754180 0.999661 P\n0.250973 0.497262 0.872408 P\n0.250058 0.998315 0.876861 P\n0.253755 0.504619 0.125793 P\n0.248121 0.003654 0.125540 P\n0.869224 0.357046 0.051845 S\n0.871294 0.854758 0.051282 S\n0.864149 0.361435 0.302143 S\n0.864420 0.861452 0.302567 S\n0.370928 0.611588 0.179043 S\n0.373888 0.107550 0.177276 S\n0.863711 0.362342 0.552351 S\n0.862424 0.862257 0.552047 S\n0.363595 0.611724 0.427451 S\n0.363594 0.111759 0.427329 S\n0.869983 0.357402 0.803789 S\n0.868567 0.854197 0.802079 S\n0.368063 0.613082 0.676732 S\n0.363811 0.109100 0.676936 S\n0.363448 0.604364 0.926638 S\n0.369844 0.100748 0.927945 S\n0.636150 0.645353 0.306408 S\n0.636807 0.145371 0.306287 S\n0.638523 0.643813 0.555748 S\n0.635751 0.146345 0.556248 S\n0.135896 0.895186 0.430973 S\n0.136574 0.394991 0.431237 S\n0.625752 0.640063 0.804040 S\n0.631491 0.145259 0.804653 S\n0.132961 0.893288 0.678500 S\n0.137141 0.394572 0.681246 S\n0.626464 0.647288 0.052161 S\n0.633434 0.147691 0.051314 S\n0.125312 0.892284 0.928055 S\n0.126377 0.395593 0.926108 S\n0.137885 0.895645 0.181515 S\n0.136171 0.399079 0.180254 S\n0.864685 0.138309 0.197770 S\n0.863261 0.637784 0.198244 S\n0.864508 0.139103 0.448090 S\n0.865517 0.639203 0.447525 S\n0.364288 0.388788 0.322910 S\n0.364211 0.888633 0.322930 S\n0.870236 0.143727 0.696747 S\n0.869206 0.639033 0.697868 S\n0.367275 0.391308 0.574448 S\n0.371349 0.888568 0.571076 S\n0.867996 0.146394 0.944648 S\n0.866397 0.642735 0.947520 S\n0.366970 0.394963 0.820029 S\n0.367436 0.895732 0.820460 S\n0.363858 0.390200 0.073504 S\n0.368740 0.888379 0.074189 S\n0.635997 0.353248 0.193886 S\n0.637916 0.854806 0.194535 S\n0.635025 0.354179 0.444284 S\n0.635131 0.853573 0.444074 S\n0.135007 0.604043 0.319540 S\n0.135064 0.103954 0.319296 S\n0.633954 0.354185 0.696624 S\n0.633333 0.849556 0.696778 S\n0.134240 0.604340 0.569463 S\n0.136306 0.100530 0.569751 S\n0.626723 0.358978 0.944821 S\n0.625857 0.857921 0.946539 S\n0.125601 0.607134 0.819464 S\n0.129058 0.104912 0.822799 S\n0.134047 0.607220 0.071711 S\n0.138744 0.105881 0.070960 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3288950585088237,
"density_atomic": 0.04649283725053287,
"volume": 2495.0079810126126,
"volume_molar": 12.952835568087378,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.24505057,
"energy_per_atom": -4.5624573325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.05305057,
"band_gap": 2.4574,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0207279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.727000Z",
"spacegroup": 1
},
{
"id": "mp-1147612",
"created_at": "2022-09-04T14:39:26.270244Z",
"structure_string": "Mg1 Cu3 N3\n1.0\n4.138287 0.000000 0.000000\n0.000000 4.138287 0.000000\n0.000000 0.000000 4.138287\nMg Cu N\n1 3 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"N"
],
"chemical_system": "Cu-Mg-N",
"density": 6.020853225576514,
"density_atomic": 0.09877253949137584,
"volume": 70.8699000354364,
"volume_molar": 6.096978766578956,
"formula_full": "Mg1 Cu3 N3",
"formula_reduced": "Mg(CuN)3",
"formula_anonymous": "AB3C3",
"energy": -36.99796249,
"energy_per_atom": -5.285423212857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.91496249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.092000Z",
"spacegroup": 221
},
{
"id": "mp-1147611",
"created_at": "2022-09-04T14:47:24.040177Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n0.001155 -0.000089 -9.335234\n-0.017357 -11.608301 0.001731\n-23.147776 -0.000502 0.019200\nLi Zn P S\n24 12 16 64\ndirect\n0.747254 0.994306 0.873768 Li\n0.250607 0.753906 0.748825 Li\n0.248362 0.245633 0.747990 Li\n0.249075 0.742697 0.999465 Li\n0.503163 0.498201 0.251096 Li\n0.500856 0.999442 0.250875 Li\n0.500442 0.498047 0.499798 Li\n0.504978 0.002206 0.499666 Li\n0.001642 0.749852 0.375504 Li\n0.003699 0.251100 0.374526 Li\n0.510866 0.502012 0.748940 Li\n0.504795 0.000914 0.747985 Li\n0.994574 0.752514 0.622971 Li\n0.992735 0.249417 0.623107 Li\n0.504784 0.497591 0.999865 Li\n0.498876 0.001295 0.001958 Li\n0.991703 0.746565 0.874122 Li\n0.000682 0.251804 0.876871 Li\n0.999324 0.747848 0.126794 Li\n0.998780 0.250791 0.125361 Li\n0.506126 0.248025 0.623473 Li\n0.506507 0.748473 0.875389 Li\n0.994555 0.998846 0.748044 Li\n0.993716 0.498758 0.999952 Li\n0.499398 0.251860 0.124688 Zn\n0.506538 0.747999 0.126744 Zn\n0.500064 0.251000 0.375749 Zn\n0.498832 0.750162 0.375292 Zn\n0.000132 0.500296 0.250269 Zn\n0.998512 0.000976 0.250825 Zn\n0.505011 0.751777 0.623702 Zn\n0.997818 0.498592 0.500055 Zn\n0.999080 0.001487 0.499586 Zn\n0.501122 0.251434 0.875864 Zn\n0.988071 0.499375 0.750359 Zn\n0.998354 0.000810 0.001981 Zn\n0.749896 0.249507 0.249837 P\n0.750424 0.749964 0.250359 P\n0.751044 0.246126 0.498702 P\n0.750074 0.750031 0.499563 P\n0.250106 0.500138 0.374992 P\n0.250332 0.999793 0.374992 P\n0.752683 0.254132 0.749162 P\n0.746500 0.746503 0.751836 P\n0.248869 0.501230 0.623829 P\n0.249722 0.994550 0.627045 P\n0.746434 0.247675 0.001892 P\n0.752678 0.757123 0.998688 P\n0.247337 0.496469 0.876239 P\n0.252241 0.004037 0.873162 P\n0.253543 0.504869 0.125292 P\n0.247315 0.999751 0.124822 P\n0.864105 0.353507 0.051787 S\n0.869641 0.862156 0.053797 S\n0.864653 0.360986 0.301591 S\n0.865404 0.860835 0.302286 S\n0.370754 0.611593 0.178588 S\n0.366181 0.108532 0.175868 S\n0.863189 0.360478 0.550869 S\n0.862493 0.862677 0.551244 S\n0.364527 0.611298 0.427007 S\n0.364543 0.111040 0.426875 S\n0.867097 0.360037 0.804722 S\n0.867220 0.856930 0.802426 S\n0.368617 0.612039 0.677202 S\n0.367016 0.105896 0.677777 S\n0.369706 0.605047 0.925960 S\n0.369236 0.109096 0.927098 S\n0.635325 0.646716 0.305927 S\n0.634548 0.146537 0.305469 S\n0.637207 0.645039 0.555505 S\n0.639484 0.143834 0.553028 S\n0.136081 0.896164 0.430774 S\n0.136001 0.396681 0.430869 S\n0.630487 0.643388 0.804192 S\n0.632550 0.146616 0.806160 S\n0.128443 0.889838 0.679402 S\n0.128603 0.397722 0.680924 S\n0.632732 0.651975 0.053072 S\n0.628609 0.142636 0.055573 S\n0.129668 0.898367 0.928492 S\n0.130944 0.394828 0.928395 S\n0.133560 0.896324 0.180304 S\n0.135865 0.400100 0.179623 S\n0.864242 0.138160 0.197742 S\n0.862732 0.637979 0.198114 S\n0.872050 0.140370 0.445813 S\n0.864974 0.638935 0.447781 S\n0.363466 0.388447 0.322862 S\n0.363992 0.888234 0.322765 S\n0.867472 0.145716 0.699055 S\n0.869908 0.643562 0.698386 S\n0.364323 0.393765 0.574480 S\n0.370184 0.890857 0.573388 S\n0.865299 0.136318 0.948113 S\n0.865874 0.647575 0.948442 S\n0.372627 0.392226 0.821997 S\n0.371502 0.894706 0.822935 S\n0.365404 0.391979 0.072943 S\n0.367624 0.887115 0.073397 S\n0.635787 0.353642 0.193841 S\n0.638019 0.855645 0.194433 S\n0.638085 0.353478 0.443119 S\n0.634954 0.853578 0.443843 S\n0.135491 0.604339 0.319150 S\n0.137098 0.104032 0.318626 S\n0.626924 0.353041 0.698386 S\n0.635860 0.852921 0.695234 S\n0.127170 0.605246 0.571407 S\n0.133486 0.099192 0.571992 S\n0.636950 0.352238 0.944556 S\n0.627013 0.861113 0.947087 S\n0.131910 0.602828 0.819133 S\n0.124291 0.104652 0.821952 S\n0.132441 0.605831 0.070898 S\n0.138126 0.105463 0.068444 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3164278420506688,
"density_atomic": 0.0462439482919521,
"volume": 2508.4363313369513,
"volume_molar": 13.022548857594069,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -528.52285206,
"energy_per_atom": -4.556231483275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.33085206,
"band_gap": 2.5651,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.689000Z",
"spacegroup": 1
},
{
"id": "mp-1147610",
"created_at": "2022-09-04T14:46:30.401351Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.317734 0.000000 0.000000\n0.017219 11.594795 0.000000\n0.010106 0.010177 23.124810\nLi Zn P S\n24 12 16 64\ndirect\n0.742378 0.504190 0.127363 Li\n0.749415 0.998582 0.122938 Li\n0.244727 0.253991 0.247748 Li\n0.251113 0.245374 0.003750 Li\n0.501795 0.500696 0.749885 Li\n0.503905 0.001667 0.748772 Li\n0.504327 0.498574 0.500733 Li\n0.504345 0.997624 0.501402 Li\n0.001540 0.249903 0.624793 Li\n0.001142 0.750245 0.625024 Li\n0.495050 0.501926 0.250998 Li\n0.997088 0.251335 0.377671 Li\n0.002851 0.747836 0.374452 Li\n0.496748 0.502942 0.999132 Li\n0.503218 0.999055 0.997220 Li\n0.994774 0.249236 0.124773 Li\n0.008210 0.749636 0.125513 Li\n0.996586 0.249627 0.871990 Li\n0.004413 0.752715 0.875526 Li\n0.483329 0.749683 0.125137 Li\n0.500925 0.248538 0.124946 Li\n0.994655 0.503122 0.250552 Li\n0.999448 0.997526 0.251085 Li\n0.001908 0.998043 0.000572 Li\n0.497529 0.998576 0.251144 Zn\n0.500677 0.750922 0.875290 Zn\n0.505173 0.250776 0.874018 Zn\n0.499434 0.749740 0.625181 Zn\n0.498469 0.250073 0.624962 Zn\n0.999131 0.499548 0.749222 Zn\n0.999700 0.000372 0.750440 Zn\n0.503922 0.747941 0.375200 Zn\n0.502392 0.249834 0.376098 Zn\n0.999883 0.499517 0.499750 Zn\n0.001167 0.999316 0.499734 Zn\n0.999137 0.502849 0.999776 Zn\n0.750401 0.750148 0.750076 P\n0.750247 0.250464 0.749368 P\n0.750860 0.749407 0.499812 P\n0.750801 0.249144 0.500231 P\n0.249909 0.500076 0.624933 P\n0.249730 0.999716 0.624911 P\n0.749632 0.755684 0.251964 P\n0.750192 0.251724 0.247792 P\n0.248134 0.503938 0.375610 P\n0.252432 0.009370 0.375347 P\n0.749363 0.744123 0.002666 P\n0.750606 0.247462 0.997932 P\n0.248973 0.491073 0.124265 P\n0.249496 0.999798 0.125541 P\n0.252172 0.498950 0.874564 P\n0.248761 0.996829 0.874382 P\n0.867698 0.639734 0.947833 S\n0.875730 0.146645 0.947862 S\n0.864942 0.638953 0.697608 S\n0.865097 0.138991 0.697426 S\n0.365003 0.387375 0.822260 S\n0.374141 0.892979 0.822269 S\n0.864478 0.637916 0.447501 S\n0.863134 0.136553 0.447969 S\n0.364124 0.388606 0.572621 S\n0.363693 0.887724 0.572725 S\n0.861736 0.648895 0.197096 S\n0.865084 0.140306 0.196389 S\n0.368971 0.388911 0.323887 S\n0.365190 0.892988 0.322326 S\n0.370521 0.387801 0.070344 S\n0.376192 0.903434 0.073472 S\n0.634633 0.354264 0.693784 S\n0.636676 0.854077 0.693786 S\n0.639479 0.354384 0.443798 S\n0.636464 0.854226 0.444211 S\n0.136050 0.104055 0.568826 S\n0.134935 0.604047 0.569289 S\n0.624099 0.356317 0.197007 S\n0.623927 0.860506 0.197101 S\n0.132735 0.110522 0.321550 S\n0.138967 0.604979 0.320354 S\n0.629167 0.354866 0.945715 S\n0.635974 0.849139 0.946345 S\n0.130589 0.109236 0.073493 S\n0.129431 0.599277 0.071229 S\n0.138404 0.104294 0.818295 S\n0.133385 0.601455 0.819896 S\n0.864255 0.861471 0.802345 S\n0.862136 0.363161 0.801559 S\n0.866027 0.860932 0.551705 S\n0.864721 0.360821 0.552255 S\n0.363797 0.611383 0.677320 S\n0.363606 0.111475 0.676998 S\n0.865144 0.858156 0.304376 S\n0.867678 0.350836 0.301605 S\n0.371924 0.608616 0.427897 S\n0.372265 0.112157 0.429177 S\n0.868643 0.853248 0.053458 S\n0.865721 0.361446 0.051747 S\n0.365553 0.597272 0.175309 S\n0.370723 0.108419 0.181568 S\n0.362254 0.611328 0.926827 S\n0.369118 0.111906 0.925932 S\n0.636217 0.645820 0.805823 S\n0.638154 0.145361 0.805382 S\n0.637019 0.645895 0.556136 S\n0.635533 0.145945 0.556137 S\n0.136375 0.395217 0.680757 S\n0.135153 0.896001 0.680738 S\n0.627417 0.647347 0.303116 S\n0.629361 0.142592 0.303232 S\n0.138627 0.396079 0.431632 S\n0.139212 0.899853 0.428690 S\n0.625542 0.642171 0.055140 S\n0.631112 0.144828 0.052216 S\n0.122676 0.390375 0.177647 S\n0.130518 0.897595 0.177558 S\n0.130970 0.394043 0.929823 S\n0.139689 0.895361 0.929442 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.325788949300243,
"density_atomic": 0.04643082851837068,
"volume": 2498.340083552543,
"volume_molar": 12.97013418060653,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.22541853,
"energy_per_atom": -4.562288090775862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.03341853000006,
"band_gap": 2.6781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.428000Z",
"spacegroup": 1
},
{
"id": "mp-1147609",
"created_at": "2022-09-04T14:44:12.182557Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n-0.000689 0.000290 -9.316923\n0.016663 -11.595888 0.002794\n-23.182491 -0.001795 -0.011539\nLi Zn P S\n24 12 16 64\ndirect\n0.252244 0.252171 0.502230 Li\n0.751918 0.503633 0.873029 Li\n0.747722 0.996129 0.877862 Li\n0.248580 0.252382 0.749231 Li\n0.501028 0.500635 0.249057 Li\n0.502711 0.999183 0.249691 Li\n0.506069 0.502589 0.499702 Li\n0.506610 0.997417 0.500556 Li\n0.999668 0.750628 0.374832 Li\n0.997487 0.251256 0.372447 Li\n0.502871 0.503401 0.749559 Li\n0.496992 0.999241 0.748147 Li\n0.996839 0.749620 0.624612 Li\n0.990960 0.250501 0.625539 Li\n0.491813 0.499694 0.002194 Li\n0.496365 0.998006 0.000857 Li\n0.014280 0.749127 0.874977 Li\n0.001482 0.248581 0.877289 Li\n0.001419 0.750927 0.125358 Li\n0.003003 0.249080 0.124366 Li\n0.510452 0.251350 0.624712 Li\n0.487680 0.750895 0.875045 Li\n0.998986 0.501751 0.748942 Li\n0.005483 0.999864 0.001829 Li\n0.497968 0.248578 0.125369 Zn\n0.499119 0.750211 0.123733 Zn\n0.506198 0.251458 0.373746 Zn\n0.500685 0.749194 0.374848 Zn\n0.999074 0.499255 0.249074 Zn\n0.999500 0.998319 0.248690 Zn\n0.499659 0.749921 0.626217 Zn\n0.994093 0.502327 0.501275 Zn\n0.993420 0.998696 0.499206 Zn\n0.492952 0.248773 0.876139 Zn\n0.999047 0.999642 0.749947 Zn\n0.004097 0.499479 0.999992 Zn\n0.750394 0.250218 0.249596 P\n0.749912 0.750119 0.250110 P\n0.750203 0.246254 0.498833 P\n0.749233 0.750183 0.499914 P\n0.252572 0.499223 0.375066 P\n0.247260 0.000460 0.375630 P\n0.750169 0.252281 0.753739 P\n0.749902 0.746798 0.748323 P\n0.250365 0.495317 0.621889 P\n0.249689 0.000619 0.626737 P\n0.749212 0.251441 0.997970 P\n0.750277 0.753120 0.001730 P\n0.246840 0.501380 0.876896 P\n0.253035 0.998800 0.872188 P\n0.249941 0.499869 0.125433 P\n0.250891 0.004069 0.126164 P\n0.863942 0.361096 0.050496 S\n0.870385 0.855482 0.052550 S\n0.863129 0.362616 0.301953 S\n0.864012 0.861789 0.302434 S\n0.364639 0.611644 0.177228 S\n0.371452 0.110413 0.179358 S\n0.864534 0.358989 0.551109 S\n0.862887 0.861789 0.552077 S\n0.365204 0.610255 0.427545 S\n0.370128 0.111837 0.427497 S\n0.875206 0.355694 0.805134 S\n0.868444 0.859669 0.802237 S\n0.364370 0.606258 0.674669 S\n0.367788 0.111087 0.676356 S\n0.372025 0.601468 0.927357 S\n0.362478 0.110947 0.926810 S\n0.635517 0.645496 0.306025 S\n0.637708 0.145062 0.305706 S\n0.635445 0.647210 0.555858 S\n0.636415 0.144092 0.552627 S\n0.136509 0.895818 0.431878 S\n0.129681 0.395979 0.430612 S\n0.631391 0.647964 0.804394 S\n0.627190 0.142880 0.806649 S\n0.128964 0.896197 0.679109 S\n0.131871 0.393434 0.676651 S\n0.630509 0.645078 0.053965 S\n0.631916 0.148995 0.053152 S\n0.131203 0.901850 0.925626 S\n0.132183 0.392048 0.930627 S\n0.139154 0.896270 0.182114 S\n0.135436 0.395434 0.181230 S\n0.865325 0.139041 0.197847 S\n0.864887 0.638674 0.198285 S\n0.872437 0.140972 0.445768 S\n0.863214 0.638894 0.447463 S\n0.364368 0.387175 0.322848 S\n0.366012 0.891161 0.324446 S\n0.864170 0.141112 0.700540 S\n0.868899 0.644541 0.697029 S\n0.374234 0.391049 0.570016 S\n0.364626 0.891203 0.574000 S\n0.866917 0.141718 0.947484 S\n0.869647 0.639923 0.947974 S\n0.367793 0.388819 0.822583 S\n0.370686 0.896500 0.819937 S\n0.362821 0.386994 0.073855 S\n0.363643 0.890025 0.074108 S\n0.635983 0.353862 0.194133 S\n0.635140 0.852873 0.194527 S\n0.637145 0.353871 0.443646 S\n0.635856 0.853759 0.443765 S\n0.134143 0.601497 0.320605 S\n0.134536 0.103938 0.320000 S\n0.632463 0.352130 0.700343 S\n0.630883 0.854570 0.695668 S\n0.131441 0.603202 0.569382 S\n0.128306 0.104005 0.569990 S\n0.626211 0.357985 0.944275 S\n0.630710 0.852693 0.946098 S\n0.133847 0.600517 0.821373 S\n0.128797 0.108359 0.818494 S\n0.135875 0.603829 0.069890 S\n0.138898 0.106211 0.072084 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3199851837424625,
"density_atomic": 0.046314965192312985,
"volume": 2504.590028694501,
"volume_molar": 13.002580774905798,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -528.53030575,
"energy_per_atom": -4.556295739224138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.33830575,
"band_gap": 2.5173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.096000Z",
"spacegroup": 1
},
{
"id": "mp-1147608",
"created_at": "2022-09-04T14:47:38.703441Z",
"structure_string": "Sr2 Co1 C2 O2\n1.0\n3.896580 0.000000 0.000000\n0.000000 3.896580 0.000000\n0.000000 0.000000 7.082126\nSr Co C O\n2 1 2 2\ndirect\n0.500000 0.500000 0.733651 Sr\n0.500000 0.500000 0.266349 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.910757 C\n0.000000 0.000000 0.089243 C\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-O-Sr",
"density": 4.481318148852261,
"density_atomic": 0.06509793265432519,
"volume": 107.53029650220255,
"volume_molar": 9.250894021439992,
"formula_full": "Sr2 Co1 C2 O2",
"formula_reduced": "Sr2Co(CO)2",
"formula_anonymous": "AB2C2D2",
"energy": -46.67420544,
"energy_per_atom": -6.667743634285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.66220544,
"band_gap": 0.4405999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.056000Z",
"spacegroup": 123
},
{
"id": "mp-1147607",
"created_at": "2022-09-04T14:45:00.306211Z",
"structure_string": "In2 S4\n1.0\n6.152287 0.000000 0.000000\n0.000000 6.152287 0.000000\n0.000000 0.000000 3.960128\nIn S\n2 4\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.306435 0.306435 0.000000 S\n0.693565 0.693565 0.000000 S\n0.193565 0.806435 0.500000 S\n0.806435 0.193565 0.500000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"S"
],
"chemical_system": "In-S",
"density": 3.9648206341449437,
"density_atomic": 0.0400284573539094,
"volume": 149.89336078958354,
"volume_molar": 15.044648627738948,
"formula_full": "In2 S4",
"formula_reduced": "InS2",
"formula_anonymous": "AB2",
"energy": -24.19978405,
"energy_per_atom": -4.033297341666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.18778405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9881361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.836000Z",
"spacegroup": 136
}
]
}