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=nelements&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12167",
"results": [
{
"id": "mp-1226404",
"created_at": "2022-09-04T14:45:29.655028Z",
"structure_string": "Cu4 Si4 H72 C28 S12 I4\n1.0\n13.380489 0.000000 0.000000\n0.000000 9.791239 0.000000\n0.000000 2.759691 13.488168\nCu Si H C S I\n4 4 72 28 12 4\ndirect\n0.019379 0.555092 0.093779 Cu\n0.519379 0.444908 0.406221 Cu\n0.980621 0.444908 0.906221 Cu\n0.480621 0.555092 0.593779 Cu\n0.132191 0.815009 0.232429 Si\n0.632191 0.184991 0.267571 Si\n0.867809 0.184991 0.767571 Si\n0.367809 0.815009 0.732429 Si\n0.161689 0.056862 0.255408 H\n0.661689 0.943138 0.244592 H\n0.838311 0.943138 0.744592 H\n0.338311 0.056862 0.755408 H\n0.226232 0.025916 0.148927 H\n0.726232 0.974084 0.351073 H\n0.773768 0.974084 0.851073 H\n0.273768 0.025916 0.648927 H\n0.220192 0.342810 0.104087 H\n0.720192 0.657190 0.395913 H\n0.779808 0.657190 0.895913 H\n0.279808 0.342810 0.604087 H\n0.977873 0.946706 0.176901 H\n0.477873 0.053294 0.323099 H\n0.022127 0.053294 0.823099 H\n0.522127 0.946706 0.676901 H\n0.864831 0.843679 0.004066 H\n0.364831 0.156321 0.495934 H\n0.135169 0.156321 0.995934 H\n0.635169 0.843679 0.504066 H\n0.275044 0.957844 0.268514 H\n0.775044 0.042156 0.231486 H\n0.724956 0.042156 0.731486 H\n0.224956 0.957844 0.768514 H\n0.162901 0.697096 0.406174 H\n0.662901 0.302904 0.093826 H\n0.837099 0.302904 0.593826 H\n0.337099 0.697096 0.906174 H\n0.053473 0.689427 0.583442 H\n0.553473 0.310573 0.916558 H\n0.946527 0.310573 0.416558 H\n0.446527 0.689427 0.083442 H\n0.952311 0.807708 0.583741 H\n0.452311 0.192292 0.916259 H\n0.047689 0.192292 0.416259 H\n0.547689 0.807708 0.083741 H\n0.049133 0.638974 0.359377 H\n0.549133 0.361026 0.140623 H\n0.950867 0.361026 0.640623 H\n0.450867 0.638974 0.859377 H\n0.783815 0.708240 0.066476 H\n0.283815 0.291760 0.433524 H\n0.216185 0.291760 0.933524 H\n0.716185 0.708240 0.566476 H\n0.265223 0.508783 0.040199 H\n0.765223 0.491217 0.459801 H\n0.734777 0.491217 0.959801 H\n0.234777 0.508783 0.540199 H\n0.040702 0.894525 0.075243 H\n0.540702 0.105475 0.424757 H\n0.959298 0.105475 0.924757 H\n0.459298 0.894525 0.575243 H\n0.223298 0.741380 0.097474 H\n0.723298 0.258620 0.402526 H\n0.776702 0.258620 0.902526 H\n0.276702 0.741380 0.597474 H\n0.934767 0.655773 0.532236 H\n0.434767 0.344227 0.967764 H\n0.065233 0.344227 0.467764 H\n0.565233 0.655773 0.032236 H\n0.288268 0.685088 0.212789 H\n0.788268 0.314912 0.287211 H\n0.711732 0.314912 0.787211 H\n0.211732 0.685088 0.712789 H\n0.324704 0.420185 0.153773 H\n0.824704 0.579815 0.346227 H\n0.675296 0.579815 0.846227 H\n0.175296 0.420185 0.653773 H\n0.790839 0.869976 0.108344 H\n0.290839 0.130024 0.391656 H\n0.209161 0.130024 0.891656 H\n0.709161 0.869976 0.608344 H\n0.205520 0.979645 0.225648 C\n0.705520 0.020355 0.274352 C\n0.794480 0.020355 0.774352 C\n0.294480 0.979645 0.725648 C\n0.016495 0.859911 0.152833 C\n0.516495 0.140089 0.347167 C\n0.983505 0.140089 0.847167 C\n0.483505 0.859911 0.652833 C\n0.094088 0.731445 0.363735 C\n0.594088 0.268555 0.136265 C\n0.905912 0.268555 0.636265 C\n0.405912 0.731445 0.863735 C\n0.833093 0.794114 0.075946 C\n0.333093 0.205886 0.424054 C\n0.166907 0.205886 0.924054 C\n0.666907 0.794114 0.575946 C\n0.988285 0.737048 0.541443 C\n0.488285 0.262952 0.958557 C\n0.011715 0.262952 0.458557 C\n0.511715 0.737048 0.041443 C\n0.214593 0.692389 0.176526 C\n0.714593 0.307611 0.323474 C\n0.785407 0.307611 0.823474 C\n0.285407 0.692389 0.676526 C\n0.253985 0.441578 0.113332 C\n0.753985 0.558422 0.386668 C\n0.746015 0.558422 0.886668 C\n0.246015 0.441578 0.613332 C\n0.931062 0.715513 0.159480 S\n0.431062 0.284487 0.340520 S\n0.068938 0.284487 0.840520 S\n0.568938 0.715513 0.659480 S\n0.164046 0.519358 0.184374 S\n0.664046 0.480642 0.315626 S\n0.835954 0.480642 0.815626 S\n0.335954 0.519358 0.684374 S\n0.023251 0.847687 0.424460 S\n0.523251 0.152313 0.075540 S\n0.976749 0.152313 0.575540 S\n0.476749 0.847687 0.924460 S\n0.933533 0.314807 0.093578 I\n0.433533 0.685193 0.406422 I\n0.066467 0.685193 0.906422 I\n0.566467 0.314807 0.593578 I\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Cu",
"Si",
"H",
"C",
"S",
"I"
],
"chemical_system": "C-Cu-H-I-S-Si",
"density": 1.5672172494498895,
"density_atomic": 0.07017122877594009,
"volume": 1767.1060085884715,
"volume_molar": 8.58206542061415,
"formula_full": "Cu4 Si4 H72 C28 S12 I4",
"formula_reduced": "CuSiH18C7S3I",
"formula_anonymous": "ABCD3E7F18",
"energy": -623.12879611,
"energy_per_atom": -5.025232226693549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.57679611,
"band_gap": 3.0379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.809000Z",
"spacegroup": 14
},
{
"id": "mp-1218309",
"created_at": "2022-09-04T14:45:24.038358Z",
"structure_string": "Sr1 La2 Ce1 Mn2 Cr2 O12\n1.0\n5.520432 0.000000 0.000000\n-2.694993 4.833891 0.000000\n-2.556198 -1.555103 9.165077\nSr La Ce Mn Cr O\n1 2 1 2 2 12\ndirect\n0.742536 0.870159 0.621060 Sr\n0.753963 0.377518 0.129138 La\n0.256500 0.129600 0.380032 La\n0.242370 0.620731 0.870788 Ce\n0.502399 0.254468 0.753714 Mn\n0.997169 0.498332 0.500237 Mn\n0.492741 0.744315 0.246249 Cr\n0.001356 0.998189 0.999047 Cr\n0.170004 0.791340 0.117364 O\n0.187902 0.330103 0.628175 O\n0.737865 0.146948 0.333462 O\n0.748909 0.655944 0.843304 O\n0.307593 0.655788 0.404264 O\n0.334034 0.161174 0.914929 O\n0.247460 0.327429 0.163292 O\n0.262159 0.850684 0.677456 O\n0.650098 0.828896 0.072515 O\n0.678192 0.335980 0.593187 O\n0.822747 0.693013 0.368349 O\n0.864003 0.229388 0.883438 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Sr",
"La",
"Ce",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ce-Cr-La-Mn-O-Sr",
"density": 6.188079893633139,
"density_atomic": 0.08177564151253472,
"volume": 244.57160628858367,
"volume_molar": 7.364223194845761,
"formula_full": "Sr1 La2 Ce1 Mn2 Cr2 O12",
"formula_reduced": "SrLa2CeMn2Cr2O12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -173.94447044999998,
"energy_per_atom": -8.6972235225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.36647045,
"band_gap": 0.1641000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.903000Z",
"spacegroup": 1
},
{
"id": "mp-759083",
"created_at": "2022-09-04T14:45:20.062369Z",
"structure_string": "Li3 V1 Fe1 P2 H2 O10\n1.0\n-0.618746 -1.976889 4.937445\n5.443827 -0.011865 0.097735\n-2.080954 7.239829 0.021593\nLi V Fe P H O\n3 1 1 2 2 10\ndirect\n0.764799 0.405052 0.832809 Li\n0.206502 0.568339 0.192361 Li\n0.536362 0.865506 0.150343 Li\n0.009333 0.002348 0.506913 V\n0.996361 0.997970 0.993201 Fe\n0.673677 0.373231 0.227227 P\n0.322161 0.625089 0.764879 P\n0.332335 0.080316 0.355006 H\n0.656220 0.944099 0.652126 H\n0.838687 0.053543 0.712626 O\n0.745101 0.206144 0.368175 O\n0.311523 0.335973 0.656114 O\n0.375474 0.260961 0.093286 O\n0.862170 0.349249 0.106820 O\n0.140962 0.651692 0.893221 O\n0.619340 0.737642 0.913818 O\n0.690066 0.668158 0.333815 O\n0.255533 0.782290 0.619304 O\n0.167852 0.943638 0.284946 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 2.985424084090009,
"density_atomic": 0.09716336589778818,
"volume": 195.5469515124374,
"volume_molar": 6.1979540378778575,
"formula_full": "Li3 V1 Fe1 P2 H2 O10",
"formula_reduced": "Li3VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -133.39977606,
"energy_per_atom": -7.021040845263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.57377606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0004818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.032000Z",
"spacegroup": 1
},
{
"id": "mp-42981",
"created_at": "2022-09-04T14:45:24.157337Z",
"structure_string": "Na4 Gd4 Ti4 Nb4 O24 F4\n1.0\n7.355463 0.000000 0.000000\n0.000000 7.355463 0.000000\n0.000000 0.000000 10.410171\nNa Gd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.769365 0.000000 0.250000 Na\n0.000000 0.769365 0.000000 Na\n0.000000 0.230635 0.500000 Na\n0.230635 0.000000 0.750000 Na\n0.500000 0.783581 0.000000 Gd\n0.216419 0.500000 0.750000 Gd\n0.500000 0.216419 0.500000 Gd\n0.783581 0.500000 0.250000 Gd\n0.500000 0.267112 0.000000 Ti\n0.500000 0.732888 0.500000 Ti\n0.267112 0.500000 0.250000 Ti\n0.732888 0.500000 0.750000 Ti\n0.740295 0.000000 0.750000 Nb\n0.000000 0.740295 0.500000 Nb\n0.000000 0.259705 0.000000 Nb\n0.259705 0.000000 0.250000 Nb\n0.064192 0.935808 0.375000 O\n0.250969 0.723295 0.574019 O\n0.451891 0.946835 0.382951 O\n0.548109 0.053165 0.882951 O\n0.545060 0.454940 0.875000 O\n0.548109 0.946835 0.617049 O\n0.749031 0.276705 0.074019 O\n0.723295 0.749031 0.824019 O\n0.749031 0.723295 0.425981 O\n0.723295 0.250969 0.675981 O\n0.935808 0.935808 0.625000 O\n0.935808 0.064192 0.875000 O\n0.946835 0.451891 0.867049 O\n0.053165 0.451891 0.132951 O\n0.053165 0.548109 0.367049 O\n0.064192 0.064192 0.125000 O\n0.250969 0.276705 0.925981 O\n0.276705 0.250969 0.324019 O\n0.276705 0.749031 0.175981 O\n0.451891 0.053165 0.117049 O\n0.454940 0.545060 0.375000 O\n0.454940 0.454940 0.125000 O\n0.545060 0.545060 0.625000 O\n0.946835 0.548109 0.632951 O\n0.752746 0.752746 0.125000 F\n0.247254 0.247254 0.625000 F\n0.752746 0.247254 0.375000 F\n0.247254 0.752746 0.875000 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Na",
"Gd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Gd-Na-Nb-O-Ti",
"density": 5.141923434970449,
"density_atomic": 0.07812225715337553,
"volume": 563.2197737658279,
"volume_molar": 7.708610810075388,
"formula_full": "Na4 Gd4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaGdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -408.19267606000005,
"energy_per_atom": -9.27710627409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.85667606,
"band_gap": 2.2615,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9988155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.693000Z",
"spacegroup": 95
},
{
"id": "mp-1265005",
"created_at": "2022-09-04T14:45:30.504781Z",
"structure_string": "K5 Li10 Al5 Si20 O50 F10\n1.0\n7.427236 0.354981 -0.397958\n-3.514252 5.251401 -0.765831\n0.395281 -1.206141 32.678229\nK Li Al Si O F\n5 10 5 20 50 10\ndirect\n0.390503 0.259673 0.787620 K\n0.500000 0.500000 0.600000 K\n0.609497 0.740327 0.412380 K\n0.693171 0.707394 0.197359 K\n0.306829 0.292606 0.002641 K\n0.247836 0.689669 0.825551 Li\n0.146525 0.176637 0.907541 Li\n0.944273 0.123124 0.631118 Li\n0.246819 0.333196 0.483400 Li\n0.055727 0.876876 0.568882 Li\n0.853475 0.823363 0.292459 Li\n0.229384 0.851589 0.193912 Li\n0.753181 0.666804 0.716600 Li\n0.752164 0.310331 0.374449 Li\n0.770616 0.148411 0.006088 Li\n0.316604 0.617012 0.725102 Al\n0.425596 0.927575 0.270622 Al\n-0.000000 0.000000 0.100000 Al\n0.574404 0.072425 0.929378 Al\n0.683396 0.382988 0.474898 Al\n0.112843 0.664904 0.439626 Si\n0.072218 0.641925 0.322773 Si\n0.229968 0.981550 0.396224 Si\n0.107060 0.681693 0.022027 Si\n0.628491 0.204789 0.100556 Si\n0.736742 0.703002 0.933015 Si\n0.188523 0.765966 0.931274 Si\n0.952856 0.581812 0.632477 Si\n0.294549 0.057920 0.682433 Si\n0.445078 0.884898 0.561829 Si\n0.705451 0.942080 0.517567 Si\n0.811477 0.234034 0.268726 Si\n0.263258 0.296998 0.266985 Si\n0.371509 0.795211 0.099444 Si\n0.892940 0.318307 0.177973 Si\n0.770031 0.018450 0.803776 Si\n0.927782 0.358075 0.877227 Si\n0.554922 0.115102 0.638171 Si\n0.887157 0.335096 0.760374 Si\n0.047144 0.418188 0.567523 Si\n0.451068 0.260059 0.428592 O\n0.198513 0.757133 0.132964 O\n0.073364 0.633701 0.866627 O\n0.246759 0.729108 0.396636 O\n0.708213 0.938782 0.952160 O\n0.109870 0.901318 0.638922 O\n0.202661 0.432439 0.229616 O\n0.079500 0.443905 0.924101 O\n0.542855 0.791332 0.819175 O\n0.257931 0.620271 0.469365 O\n0.273521 0.630060 0.052205 O\n0.246439 0.839205 0.708903 O\n0.951934 0.130849 0.847357 O\n0.568774 0.886822 0.608602 O\n0.359099 0.686288 0.223425 O\n0.140869 0.548952 0.766357 O\n0.186069 0.689262 0.550093 O\n0.267926 0.289991 0.704351 O\n0.249678 0.818225 0.986905 O\n0.138140 0.492554 0.619394 O\n0.314105 0.779650 0.312266 O\n0.092424 0.926073 0.437463 O\n0.129598 0.940462 0.142087 O\n0.982970 0.126312 0.266167 O\n0.080198 0.870072 0.058300 O\n0.017030 0.873688 0.933833 O\n0.907576 0.073927 0.762537 O\n0.685895 0.220350 0.887734 O\n0.732074 0.710009 0.495649 O\n0.813931 0.310738 0.649907 O\n0.859131 0.451048 0.433643 O\n0.640901 0.313712 0.976575 O\n0.048066 0.869151 0.352643 O\n0.753561 0.160795 0.491097 O\n0.726479 0.369940 0.147795 O\n0.742069 0.379729 0.730635 O\n0.457145 0.208668 0.380825 O\n0.919802 0.129928 0.141700 O\n0.920500 0.556095 0.275899 O\n0.797339 0.567561 0.970384 O\n0.890130 0.098682 0.561078 O\n0.291787 0.061218 0.247840 O\n0.870402 0.059538 0.057913 O\n0.753241 0.270892 0.803364 O\n0.926636 0.366299 0.333373 O\n0.801487 0.242867 0.067036 O\n0.861860 0.507446 0.580606 O\n0.750322 0.181775 0.213095 O\n0.548932 0.739941 0.771408 O\n0.431226 0.113178 0.591398 O\n0.466783 0.463939 0.929477 F\n0.540780 0.739168 0.699234 F\n0.692582 0.658566 0.881821 F\n0.214453 0.339953 0.542103 F\n0.785547 0.660047 0.657897 F\n0.307418 0.341434 0.318179 F\n0.459220 0.260832 0.500766 F\n0.521855 0.333966 0.077941 F\n0.533217 0.536061 0.270523 F\n0.478145 0.666034 0.122059 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
"K",
"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.478393947848654,
"density_atomic": 0.07648189596777345,
"volume": 1307.4989673652465,
"volume_molar": 7.873942825028161,
"formula_full": "K5 Li10 Al5 Si20 O50 F10",
"formula_reduced": "KLi2AlSi4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy": -663.41747303,
"energy_per_atom": -6.6341747303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.54747303,
"band_gap": 1.3354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.571000Z",
"spacegroup": 2
},
{
"id": "mp-1199632",
"created_at": "2022-09-04T14:45:19.749731Z",
"structure_string": "U4 H24 C4 S6 N4 O32\n1.0\n8.763471 0.000000 0.000000\n0.027792 9.959925 0.000000\n1.027956 0.031472 9.932856\nU H C S N O\n4 24 4 6 4 32\ndirect\n0.496967 0.865568 0.474655 U\n0.737350 0.367688 0.340888 U\n0.494071 0.258547 0.859419 U\n0.736363 0.749463 0.947894 U\n0.108733 0.378875 0.556702 H\n0.941046 0.452087 0.614542 H\n0.050283 0.383086 0.723169 H\n0.215226 0.499927 0.011052 H\n0.255686 0.663713 0.026835 H\n0.080339 0.608427 0.077987 H\n0.031954 0.144870 0.016938 H\n0.957018 0.005566 0.088455 H\n0.128758 0.998744 0.999311 H\n0.965329 0.903187 0.513240 H\n0.003307 0.866678 0.671038 H\n0.139940 0.931321 0.559426 H\n0.255292 0.546957 0.661094 H\n0.079614 0.625559 0.727342 H\n0.134423 0.622386 0.548641 H\n0.190485 0.456103 0.243806 H\n0.204830 0.632541 0.278166 H\n0.367357 0.542360 0.201684 H\n0.248692 0.130298 0.159185 H\n0.152389 0.989757 0.241679 H\n0.066437 0.153610 0.255228 H\n0.991060 0.142012 0.558633 H\n0.054439 0.099825 0.719346 H\n0.860277 0.069149 0.687278 H\n0.136335 0.567370 0.643602 C\n0.242593 0.551377 0.208983 C\n0.137048 0.084987 0.189641 C\n0.979456 0.071304 0.643086 C\n0.383904 0.218485 0.518875 S\n0.386044 0.904538 0.836843 S\n0.840064 0.719785 0.291882 S\n0.621062 0.561144 0.657498 S\n0.849444 0.397528 0.980497 S\n0.619907 0.059628 0.155897 S\n0.053976 0.437192 0.633821 N\n0.195300 0.583124 0.072459 N\n0.058843 0.057130 0.065930 N\n0.024767 0.934547 0.592756 N\n0.723259 0.468387 0.571688 O\n0.880136 0.390610 0.125136 O\n0.868146 0.579708 0.337967 O\n0.547774 0.243458 0.466260 O\n0.720824 0.158344 0.214975 O\n0.903470 0.291333 0.403591 O\n0.579343 0.451214 0.275396 O\n0.875493 0.722874 0.140698 O\n0.878307 0.538854 0.931576 O\n0.720279 0.651950 0.729373 O\n0.673211 0.751649 0.323457 O\n0.939618 0.814081 0.352226 O\n0.519638 0.482205 0.756916 O\n0.525697 0.641664 0.572594 O\n0.662692 0.935026 0.540637 O\n0.518980 0.991638 0.263392 O\n0.322786 0.798879 0.418116 O\n0.357998 0.069713 0.513343 O\n0.359284 0.859704 0.698519 O\n0.280248 0.836003 0.937859 O\n0.356775 0.052583 0.847784 O\n0.551282 0.879203 0.855613 O\n0.684565 0.365404 0.971199 O\n0.954427 0.305864 0.901083 O\n0.574023 0.663505 0.032729 O\n0.904609 0.829801 0.860547 O\n0.326789 0.333408 0.953980 O\n0.653638 0.184143 0.759516 O\n0.362110 0.261545 0.663554 O\n0.522053 0.127361 0.063169 O\n0.722847 0.959578 0.079529 O\n0.274361 0.289849 0.444185 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 3.418371818080262,
"density_atomic": 0.08535429083631127,
"volume": 866.97457473947,
"volume_molar": 7.055463411381391,
"formula_full": "U4 H24 C4 S6 N4 O32",
"formula_reduced": "U2H12C2S3(NO8)2",
"formula_anonymous": "A2B2C2D3E12F16",
"energy": -501.39586362,
"energy_per_atom": -6.7756197786486485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.96786362,
"band_gap": 1.9032,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.585000Z",
"spacegroup": 1
},
{
"id": "mp-1194067",
"created_at": "2022-09-04T14:45:31.166034Z",
"structure_string": "Na2 Ni2 H8 S2 O12 F2\n1.0\n5.283634 0.000000 -2.290838\n-5.358213 0.000000 -4.979265\n0.000000 7.303246 0.000000\nNa Ni H S O F\n2 2 8 2 12 2\ndirect\n0.430269 0.298660 0.250000 Na\n0.569731 0.701340 0.750000 Na\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.076772 0.866749 0.910658 H\n0.923228 0.133251 0.410658 H\n0.923228 0.133251 0.089342 H\n0.076772 0.866749 0.589342 H\n0.875321 0.798784 0.428815 H\n0.124679 0.201216 0.928815 H\n0.124679 0.201216 0.571185 H\n0.875321 0.798784 0.071185 H\n0.450674 0.805537 0.250000 S\n0.549326 0.194463 0.750000 S\n0.374221 0.675197 0.417077 O\n0.625779 0.324803 0.917077 O\n0.625779 0.324803 0.582923 O\n0.374221 0.675197 0.082923 O\n0.738992 0.904672 0.250000 O\n0.261008 0.095328 0.750000 O\n0.342784 0.955473 0.250000 O\n0.657216 0.044527 0.750000 O\n0.926023 0.753379 0.955776 O\n0.073977 0.246621 0.455776 O\n0.073977 0.246621 0.044224 O\n0.926023 0.753379 0.544224 O\n0.849961 0.475900 0.250000 F\n0.150039 0.524100 0.750000 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Ni",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-Na-Ni-O-S",
"density": 2.7434583518855433,
"density_atomic": 0.09936683879524551,
"volume": 281.78414790568684,
"volume_molar": 6.060513580802519,
"formula_full": "Na2 Ni2 H8 S2 O12 F2",
"formula_reduced": "NaNiH4SO6F",
"formula_anonymous": "ABCDE4F6",
"energy": -161.3099014,
"energy_per_atom": -5.761067907142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.0599014,
"band_gap": 4.6315,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.384000Z",
"spacegroup": 11
},
{
"id": "mp-1177766",
"created_at": "2022-09-04T14:45:20.040027Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n6.948869 0.000000 0.000000\n-0.114685 7.527058 0.000000\n-0.279098 -3.626885 6.981360\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.161160 0.585923 0.763176 Li\n0.338634 0.913948 0.735964 Li\n0.660938 0.085911 0.263807 Li\n0.839371 0.414199 0.237146 Li\n0.000035 0.000429 0.999927 V\n0.750514 0.250015 0.750426 V\n0.249680 0.749751 0.249793 Fe\n0.499825 0.499305 0.499746 Fe\n0.596267 0.726682 0.958902 P\n0.096774 0.226768 0.458779 P\n0.903390 0.772649 0.540603 P\n0.403472 0.273691 0.041444 P\n0.041277 0.322558 0.983373 H\n0.539889 0.820036 0.480726 H\n0.458725 0.179732 0.517412 H\n0.960240 0.677910 0.018774 H\n0.055103 0.831876 0.710896 O\n0.003748 0.688817 0.347382 O\n0.445872 0.667665 0.787955 O\n0.725317 0.905236 0.977887 O\n0.082323 0.754236 0.031932 O\n0.225311 0.405723 0.476442 O\n0.417737 0.744106 0.468442 O\n0.724565 0.549364 0.929847 O\n0.503883 0.189986 0.847383 O\n0.775620 0.950281 0.570249 O\n0.223772 0.048802 0.428823 O\n0.495070 0.810659 0.151808 O\n0.275966 0.451372 0.070821 O\n0.580144 0.256088 0.528850 O\n0.773922 0.594573 0.523798 O\n0.919806 0.246199 0.971331 O\n0.275348 0.094586 0.022019 O\n0.554369 0.332579 0.211588 O\n0.997285 0.310360 0.653217 O\n0.944645 0.167986 0.289334 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.134350724680368,
"density_atomic": 0.09858777844848562,
"volume": 365.1568233562624,
"volume_molar": 6.108404971460745,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -262.24913973,
"energy_per_atom": -7.284698325833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.59713973000004,
"band_gap": 1.7845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.543000Z",
"spacegroup": 1
},
{
"id": "mp-1197780",
"created_at": "2022-09-04T14:45:29.928374Z",
"structure_string": "K4 Mn4 B4 P8 H8 O36\n1.0\n-6.347778 0.000000 2.172460\n-0.064638 0.000000 -9.945463\n0.000000 -12.321368 0.000000\nK Mn B P H O\n4 4 4 8 8 36\ndirect\n0.350632 0.878627 0.829579 K\n0.649368 0.621373 0.329579 K\n0.649368 0.121373 0.170421 K\n0.350632 0.378627 0.670421 K\n0.103799 0.906782 0.585796 Mn\n0.896201 0.593218 0.085796 Mn\n0.896201 0.093218 0.414204 Mn\n0.103799 0.406782 0.914204 Mn\n0.227376 0.651842 0.468977 B\n0.772624 0.848158 0.968977 B\n0.772624 0.348158 0.531023 B\n0.227376 0.151842 0.031023 B\n0.999927 0.563131 0.663483 P\n0.000073 0.936869 0.163483 P\n0.000073 0.436869 0.336517 P\n0.999927 0.063131 0.836517 P\n0.565778 0.832716 0.570687 P\n0.434222 0.667284 0.070687 P\n0.434222 0.167284 0.429313 P\n0.565778 0.332716 0.929313 P\n0.132442 0.791508 0.380675 H\n0.867558 0.708492 0.880675 H\n0.867558 0.208492 0.619325 H\n0.132442 0.291508 0.119325 H\n0.727287 0.714065 0.671051 H\n0.272713 0.785935 0.171051 H\n0.272713 0.285935 0.328949 H\n0.727287 0.214065 0.828949 H\n0.956908 0.705109 0.678596 O\n0.043092 0.794891 0.178596 O\n0.043092 0.294891 0.321404 O\n0.956908 0.205109 0.821404 O\n0.427772 0.916378 0.612477 O\n0.572228 0.583622 0.112477 O\n0.572228 0.083622 0.387523 O\n0.427772 0.416378 0.887523 O\n0.096945 0.744563 0.450993 O\n0.903055 0.755437 0.950993 O\n0.903055 0.255437 0.549007 O\n0.096945 0.244563 0.049007 O\n0.080581 0.013744 0.734086 O\n0.919419 0.486256 0.234086 O\n0.919419 0.986256 0.265914 O\n0.080581 0.513744 0.765914 O\n0.788194 0.917588 0.531966 O\n0.211806 0.582412 0.031966 O\n0.211806 0.082412 0.468034 O\n0.788194 0.417588 0.968034 O\n0.170233 0.575326 0.572740 O\n0.829767 0.924674 0.072740 O\n0.829767 0.424674 0.427260 O\n0.170233 0.075326 0.927260 O\n0.210389 0.549770 0.378445 O\n0.789611 0.950230 0.878445 O\n0.789611 0.450230 0.621555 O\n0.210389 0.049770 0.121555 O\n0.455727 0.734447 0.472353 O\n0.544273 0.765553 0.972353 O\n0.544273 0.265553 0.527647 O\n0.455727 0.234447 0.027647 O\n0.585606 0.730974 0.666898 O\n0.414394 0.769026 0.166898 O\n0.414394 0.269026 0.333102 O\n0.585606 0.230974 0.833102 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Mn",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-Mn-O-P",
"density": 2.665094834428172,
"density_atomic": 0.08209361528390867,
"volume": 779.5977772286607,
"volume_molar": 7.335699297897058,
"formula_full": "K4 Mn4 B4 P8 H8 O36",
"formula_reduced": "KMnBP2H2O9",
"formula_anonymous": "ABCD2E2F9",
"energy": -472.31910816,
"energy_per_atom": -7.379986065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.91510816,
"band_gap": 4.6073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.241000Z",
"spacegroup": 14
},
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0878174021541787,
"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.04156932,
"energy_per_atom": -7.352621654074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.32756932,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 2
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-706336",
"created_at": "2022-09-04T14:40:54.213667Z",
"structure_string": "Na8 Be4 Si12 Sn2 H8 O40\n1.0\n3.745698 10.456672 0.000000\n-3.745698 10.456672 0.000000\n0.000000 5.584596 10.783742\nNa Be Si Sn H O\n8 4 12 2 8 40\ndirect\n0.204248 0.309728 0.266946 Na\n0.690272 0.795752 0.233054 Na\n0.795752 0.690272 0.733054 Na\n0.309728 0.204248 0.766946 Na\n0.209195 0.684616 0.197392 Na\n0.315384 0.790805 0.302608 Na\n0.790805 0.315384 0.802608 Na\n0.684616 0.209195 0.697392 Na\n0.603076 0.396924 0.250000 Be\n0.396924 0.603076 0.750000 Be\n0.916466 0.083534 0.250000 Be\n0.083534 0.916466 0.750000 Be\n0.656837 0.549006 0.002310 Si\n0.450994 0.343163 0.497690 Si\n0.343163 0.450994 0.997690 Si\n0.549006 0.656837 0.502310 Si\n0.859757 0.373713 0.304452 Si\n0.626287 0.140243 0.195548 Si\n0.140243 0.626287 0.695548 Si\n0.373713 0.859757 0.804452 Si\n0.934274 0.856830 0.993970 Si\n0.143170 0.065726 0.506030 Si\n0.065726 0.143170 0.006030 Si\n0.856830 0.934274 0.493970 Si\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.964668 0.657801 0.399216 H\n0.342199 0.035332 0.100784 H\n0.035332 0.342199 0.600784 H\n0.657801 0.964668 0.899216 H\n0.174536 0.455991 0.413222 H\n0.544009 0.825464 0.086778 H\n0.825464 0.544009 0.586778 H\n0.455991 0.174536 0.913222 H\n0.435047 0.478670 0.366824 O\n0.521330 0.564953 0.133176 O\n0.564953 0.521330 0.633176 O\n0.478670 0.435047 0.866824 O\n0.860067 0.773580 0.994781 O\n0.226420 0.139933 0.505219 O\n0.139933 0.226420 0.005219 O\n0.773580 0.860067 0.494781 O\n0.926701 0.472256 0.192979 O\n0.527744 0.073299 0.307021 O\n0.073299 0.527744 0.807021 O\n0.472256 0.926701 0.692979 O\n0.999814 0.918751 0.368332 O\n0.081249 0.000186 0.131668 O\n0.000186 0.081249 0.631668 O\n0.918751 0.999814 0.868332 O\n0.155133 0.674235 0.027459 O\n0.325765 0.844867 0.472541 O\n0.844867 0.325765 0.972541 O\n0.674235 0.155133 0.527459 O\n0.734339 0.637153 0.984282 O\n0.362847 0.265661 0.515718 O\n0.265661 0.362847 0.015718 O\n0.637153 0.734339 0.484282 O\n0.084788 0.552158 0.352547 O\n0.447842 0.915212 0.147453 O\n0.915212 0.447842 0.647453 O\n0.552158 0.084788 0.852547 O\n0.813650 0.294854 0.261377 O\n0.705146 0.186350 0.238623 O\n0.186350 0.705146 0.738623 O\n0.294854 0.813650 0.761377 O\n0.662142 0.543907 0.385615 O\n0.456093 0.337858 0.114385 O\n0.337858 0.456093 0.614385 O\n0.543907 0.662142 0.885615 O\n0.036706 0.197028 0.383491 O\n0.802972 0.963294 0.116509 O\n0.963294 0.802972 0.616509 O\n0.197028 0.036706 0.883491 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Na",
"Be",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "Be-H-Na-O-Si-Sn",
"density": 2.8354687135147394,
"density_atomic": 0.08760038010704554,
"volume": 844.745192995439,
"volume_molar": 6.874560079124188,
"formula_full": "Na8 Be4 Si12 Sn2 H8 O40",
"formula_reduced": "Na4Be2Si6Sn(HO5)4",
"formula_anonymous": "AB2C4D4E6F20",
"energy": -521.78011752,
"energy_per_atom": -7.051082669189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.30011752,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.846000Z",
"spacegroup": 15
}
]
}