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=energy_above_hull&page=10192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10190",
"results": [
{
"id": "mp-1183503",
"created_at": "2022-09-04T14:40:52.215760Z",
"structure_string": "Ca2 Hg1 Bi1\n1.0\n0.000000 3.898930 3.898930\n3.898930 0.000000 3.898930\n3.898930 3.898930 0.000000\nCa Hg Bi\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Hg",
"Bi"
],
"chemical_system": "Bi-Ca-Hg",
"density": 6.860192525370088,
"density_atomic": 0.03374377615154539,
"volume": 118.54037858820992,
"volume_molar": 17.846671140047256,
"formula_full": "Ca2 Hg1 Bi1",
"formula_reduced": "Ca2HgBi",
"formula_anonymous": "ABC2",
"energy": -10.88793958,
"energy_per_atom": -2.721984895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.88793958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0312844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.286000Z",
"spacegroup": 225
},
{
"id": "mp-531566",
"created_at": "2022-09-04T14:40:54.061603Z",
"structure_string": "La16 Mn14 O48\n1.0\n7.887319 0.000000 0.000000\n-3.740369 8.698917 0.000000\n-3.875234 -1.855939 14.162671\nLa Mn O\n16 14 48\ndirect\n0.944075 0.291593 0.556641 La\n0.181079 0.064530 0.318100 La\n0.422829 0.302147 0.557790 La\n0.577171 0.697853 0.442210 La\n0.421851 0.800111 0.059463 La\n0.698833 0.058441 0.318781 La\n0.816673 0.433999 0.180425 La\n0.055925 0.708407 0.443359 La\n0.701896 0.561314 0.817755 La\n0.943587 0.790991 0.057680 La\n0.056413 0.209009 0.942320 La\n0.298104 0.438686 0.182245 La\n0.183327 0.566001 0.819575 La\n0.301167 0.941559 0.681219 La\n0.578149 0.199889 0.940537 La\n0.818921 0.935470 0.681900 La\n0.870936 0.617891 0.625215 Mn\n0.129064 0.382109 0.374785 Mn\n0.500000 0.000000 0.500000 Mn\n0.253133 0.753084 0.252453 Mn\n0.374361 0.123820 0.127124 Mn\n0.624966 0.376597 0.373040 Mn\n0.748769 0.749083 0.247448 Mn\n0.500000 0.500000 0.000000 Mn\n0.625639 0.876180 0.872876 Mn\n0.872208 0.117862 0.125125 Mn\n0.746867 0.246916 0.747547 Mn\n0.127792 0.882138 0.874875 Mn\n0.251231 0.250917 0.752552 Mn\n0.375034 0.623403 0.626960 Mn\n0.111463 0.215483 0.445493 O\n0.277312 0.000478 0.524116 O\n0.116821 0.633579 0.600964 O\n0.485719 0.825056 0.580285 O\n0.323576 0.849872 0.383345 O\n0.297484 0.526757 0.492424 O\n0.367736 0.955748 0.209350 O\n0.702516 0.473243 0.507576 O\n0.510183 0.744918 0.277956 O\n0.676424 0.150128 0.616655 O\n0.365956 0.385355 0.347076 O\n0.514281 0.174944 0.419715 O\n0.738920 0.584185 0.330996 O\n0.883179 0.366421 0.399036 O\n0.578752 0.599441 0.133937 O\n0.722688 0.999522 0.475884 O\n0.544681 0.278799 0.240228 O\n0.888537 0.784517 0.554507 O\n0.619096 0.706374 0.951966 O\n0.960698 0.222279 0.258345 O\n0.739488 0.487106 0.022119 O\n0.900908 0.892235 0.355819 O\n0.617917 0.135769 0.101491 O\n0.750837 0.915356 0.166638 O\n0.974033 0.312356 0.082778 O\n0.130447 0.110650 0.151770 O\n0.825146 0.345442 0.871244 O\n0.988926 0.755043 0.222908 O\n0.786393 0.029119 0.988549 O\n0.136083 0.544659 0.293291 O\n0.863917 0.455341 0.706709 O\n0.213607 0.970881 0.011451 O\n0.011074 0.244957 0.777092 O\n0.174854 0.654558 0.128756 O\n0.869553 0.889350 0.848230 O\n0.025967 0.687644 0.917222 O\n0.249163 0.084644 0.833362 O\n0.382083 0.864231 0.898509 O\n0.099092 0.107765 0.644181 O\n0.260512 0.512894 0.977881 O\n0.039302 0.777721 0.741655 O\n0.380904 0.293626 0.048034 O\n0.455319 0.721201 0.759772 O\n0.421248 0.400559 0.866063 O\n0.261080 0.415815 0.669004 O\n0.634044 0.614645 0.652924 O\n0.489817 0.255082 0.722044 O\n0.632264 0.044252 0.790650 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.424657487737375,
"density_atomic": 0.08027029202698878,
"volume": 971.7169083398195,
"volume_molar": 7.502328206274886,
"formula_full": "La16 Mn14 O48",
"formula_reduced": "La8Mn7O24",
"formula_anonymous": "A7B8C24",
"energy": -677.49505706,
"energy_per_atom": -8.685834064871795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.16705706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0005924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.496000Z",
"spacegroup": 2
},
{
"id": "mp-569666",
"created_at": "2022-09-04T14:40:52.180749Z",
"structure_string": "Cd17 I34\n1.0\n2.167702 -3.754570 0.000000\n2.167702 3.754570 0.000000\n0.000000 0.000000 130.453537\nCd I\n17 34\ndirect\n0.000000 0.000000 0.485391 Cd\n0.333333 0.666667 0.720554 Cd\n0.000000 0.000000 0.367651 Cd\n0.333333 0.666667 0.661772 Cd\n0.333333 0.666667 0.955823 Cd\n0.666667 0.333333 0.838221 Cd\n0.333333 0.666667 0.544136 Cd\n0.333333 0.666667 0.897079 Cd\n0.333333 0.666667 0.308835 Cd\n0.000000 0.000000 0.249959 Cd\n0.000000 0.000000 0.132365 Cd\n0.000000 0.000000 0.014731 Cd\n0.000000 0.000000 0.602923 Cd\n0.333333 0.666667 0.073533 Cd\n0.333333 0.666667 0.426455 Cd\n0.333333 0.666667 0.779389 Cd\n0.333333 0.666667 0.191185 Cd\n0.666667 0.333333 0.322042 I\n0.666667 0.333333 0.439666 I\n0.666667 0.333333 0.557341 I\n0.000000 0.000000 0.942616 I\n0.000000 0.000000 0.295630 I\n0.000000 0.000000 0.883874 I\n0.666667 0.333333 0.145563 I\n0.000000 0.000000 0.177976 I\n0.000000 0.000000 0.648561 I\n0.333333 0.666667 0.236752 I\n0.666667 0.333333 0.969031 I\n0.666667 0.333333 0.204397 I\n0.333333 0.666667 0.472195 I\n0.666667 0.333333 0.674985 I\n0.333333 0.666667 0.119158 I\n0.666667 0.333333 0.380856 I\n0.000000 0.000000 0.413246 I\n0.000000 0.000000 0.060328 I\n0.333333 0.666667 0.851417 I\n0.666667 0.333333 0.027929 I\n0.333333 0.666667 0.001529 I\n0.000000 0.000000 0.530936 I\n0.333333 0.666667 0.354447 I\n0.666667 0.333333 0.616130 I\n0.000000 0.000000 0.707346 I\n0.666667 0.333333 0.910286 I\n0.666667 0.333333 0.086735 I\n0.666667 0.333333 0.792596 I\n0.000000 0.000000 0.825016 I\n0.333333 0.666667 0.589713 I\n0.000000 0.000000 0.766184 I\n0.666667 0.333333 0.733767 I\n0.666667 0.333333 0.263163 I\n0.666667 0.333333 0.498588 I\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.8684909568691745,
"density_atomic": 0.024017319625893544,
"volume": 2123.4675973173917,
"volume_molar": 25.07415837322418,
"formula_full": "Cd17 I34",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -110.29330346,
"energy_per_atom": -2.1626137933333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.40730346,
"band_gap": 2.3893000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0157985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.871000Z",
"spacegroup": 156
},
{
"id": "mp-1202001",
"created_at": "2022-09-04T14:40:52.184288Z",
"structure_string": "Te4 P8 C24 N8 Cl8\n1.0\n9.806007 0.000000 0.000000\n0.000000 11.188145 0.000000\n0.000000 2.539838 13.123958\nTe P C N Cl\n4 8 24 8 8\ndirect\n0.483335 0.470458 0.221191 Te\n0.983335 0.029542 0.778809 Te\n0.516665 0.529542 0.778809 Te\n0.016665 0.970458 0.221191 Te\n0.193724 0.424977 0.344022 P\n0.693724 0.075023 0.655978 P\n0.806276 0.575023 0.655978 P\n0.306276 0.924977 0.344022 P\n0.467935 0.220588 0.128537 P\n0.967935 0.279412 0.871463 P\n0.532065 0.779412 0.871463 P\n0.032065 0.720588 0.128537 P\n0.218475 0.253343 0.374580 C\n0.718475 0.246657 0.625420 C\n0.781525 0.746657 0.625420 C\n0.281525 0.753343 0.374580 C\n0.202491 0.362366 0.499242 C\n0.702491 0.137634 0.500758 C\n0.797509 0.637634 0.500758 C\n0.297509 0.862366 0.499242 C\n0.262273 0.267548 0.467871 C\n0.762273 0.232452 0.532129 C\n0.737727 0.732452 0.532129 C\n0.237727 0.767548 0.467871 C\n0.620829 0.275351 0.047249 C\n0.120829 0.224649 0.952751 C\n0.379171 0.724649 0.952751 C\n0.879171 0.775351 0.047249 C\n0.599322 0.083825 0.174541 C\n0.099322 0.416175 0.825459 C\n0.400678 0.916175 0.825459 C\n0.900678 0.583825 0.174541 C\n0.664847 0.172693 0.113902 C\n0.164847 0.327307 0.886098 C\n0.335153 0.827307 0.886098 C\n0.835153 0.672693 0.113902 C\n0.314674 0.504469 0.290848 N\n0.814674 0.995531 0.709152 N\n0.685326 0.495531 0.709152 N\n0.185326 0.004469 0.290848 N\n0.446227 0.302838 0.216370 N\n0.946227 0.197162 0.783630 N\n0.553773 0.697162 0.783630 N\n0.053773 0.802838 0.216370 N\n0.306334 0.584554 0.990900 Cl\n0.806334 0.915446 0.009100 Cl\n0.693666 0.415446 0.009100 Cl\n0.193666 0.084554 0.990900 Cl\n0.632866 0.461325 0.364600 Cl\n0.132866 0.038675 0.635400 Cl\n0.367134 0.538675 0.635400 Cl\n0.867134 0.961325 0.364600 Cl\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Te",
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P-Te",
"density": 1.6631703508495908,
"density_atomic": 0.036115050509139705,
"volume": 1439.8429260632008,
"volume_molar": 16.674878409697822,
"formula_full": "Te4 P8 C24 N8 Cl8",
"formula_reduced": "TeP2C6(NCl)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -301.9839766,
"energy_per_atom": -5.807384165384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.4959766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.097000Z",
"spacegroup": 14
},
{
"id": "mp-971863",
"created_at": "2022-09-04T14:40:52.193166Z",
"structure_string": "Zn2 P2\n1.0\n1.817328 -3.147705 0.000000\n1.817328 3.147705 0.000000\n0.000000 0.000000 6.914071\nZn P\n2 2\ndirect\n0.666667 0.333333 0.855840 Zn\n0.333333 0.666667 0.355840 Zn\n0.666667 0.333333 0.519160 P\n0.333333 0.666667 0.019160 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"P"
],
"chemical_system": "P-Zn",
"density": 4.046572149805696,
"density_atomic": 0.05056718978451172,
"volume": 79.10267541158011,
"volume_molar": 11.90918614552816,
"formula_full": "Zn2 P2",
"formula_reduced": "ZnP",
"formula_anonymous": "AB",
"energy": -12.91836807,
"energy_per_atom": -3.2295920175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.91836807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.693000Z",
"spacegroup": 186
},
{
"id": "mp-1200112",
"created_at": "2022-09-04T14:40:52.198515Z",
"structure_string": "Sr24 Te8 O48\n1.0\n8.366570 8.424103 -0.022689\n8.417939 -8.435029 0.001409\n-8.386677 0.012999 -8.455559\nSr Te O\n24 8 48\ndirect\n0.722761 0.720415 0.502378 Sr\n0.277239 0.279585 0.497622 Sr\n0.274772 0.777825 0.054641 Sr\n0.725228 0.222175 0.945359 Sr\n0.215132 0.267718 0.996766 Sr\n0.784868 0.732282 0.003234 Sr\n0.725872 0.265843 0.533128 Sr\n0.274128 0.734157 0.466872 Sr\n0.362756 0.128109 0.206535 Sr\n0.637244 0.871891 0.793465 Sr\n0.382724 0.609142 0.223892 Sr\n0.617276 0.390858 0.776108 Sr\n0.870135 0.077080 0.714321 Sr\n0.129865 0.922920 0.285679 Sr\n0.646677 0.881384 0.258559 Sr\n0.353323 0.118616 0.741441 Sr\n0.918813 0.627940 0.756489 Sr\n0.081187 0.372060 0.243511 Sr\n0.623125 0.351144 0.231795 Sr\n0.376875 0.648856 0.768205 Sr\n0.862253 0.133976 0.275036 Sr\n0.137747 0.866024 0.724964 Sr\n0.115422 0.369312 0.727891 Sr\n0.884578 0.630688 0.272109 Sr\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.406474 0.378695 0.268781 O\n0.593526 0.621305 0.731219 O\n0.672205 0.510857 0.516468 O\n0.327795 0.489143 0.483532 O\n0.502020 0.334878 0.503010 O\n0.497980 0.665122 0.496990 O\n0.621415 0.891544 0.476452 O\n0.378585 0.108456 0.523548 O\n0.480067 0.008061 0.331078 O\n0.519933 0.991939 0.668922 O\n0.664898 0.168364 0.663067 O\n0.335102 0.831636 0.336933 O\n0.114319 0.575962 0.962647 O\n0.885681 0.424038 0.037353 O\n0.007677 0.680124 0.150811 O\n0.992323 0.319876 0.849189 O\n0.834521 0.494557 0.827571 O\n0.165479 0.505443 0.172429 O\n0.398094 0.127577 0.987813 O\n0.601906 0.872423 0.012187 O\n0.358103 0.899141 0.984211 O\n0.641897 0.100859 0.015789 O\n0.607502 0.125570 0.234103 O\n0.392498 0.874430 0.765897 O\n0.890125 0.870778 0.494687 O\n0.109875 0.129222 0.505313 O\n0.884592 0.894435 0.274244 O\n0.115408 0.105565 0.725756 O\n0.871500 0.106706 0.499631 O\n0.128500 0.893294 0.500369 O\n0.138479 0.605710 0.729995 O\n0.861521 0.394290 0.270005 O\n0.914018 0.639466 0.538352 O\n0.085982 0.360534 0.461648 O\n0.892222 0.391967 0.520285 O\n0.107778 0.608033 0.479715 O\n0.340277 0.396835 0.960279 O\n0.659723 0.603165 0.039721 O\n0.441365 0.661153 0.059304 O\n0.558635 0.338847 0.940696 O\n0.605711 0.560031 0.219815 O\n0.394289 0.439969 0.780185 O\n0.090299 0.868556 0.022401 O\n0.909701 0.131444 0.977599 O\n0.103462 0.041786 0.930892 O\n0.896538 0.958214 0.069108 O\n0.148106 0.146302 0.217243 O\n0.851894 0.853698 0.782757 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 5.39488827765526,
"density_atomic": 0.06678661562216338,
"volume": 1197.8447965171588,
"volume_molar": 9.01698746657486,
"formula_full": "Sr24 Te8 O48",
"formula_reduced": "Sr3TeO6",
"formula_anonymous": "AB3C6",
"energy": -522.98671764,
"energy_per_atom": -6.537333970500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.01071764000005,
"band_gap": 3.2656,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.787000Z",
"spacegroup": 2
},
{
"id": "mp-26302",
"created_at": "2022-09-04T14:40:52.207012Z",
"structure_string": "Bi8 P12 O48\n1.0\n9.178418 0.023800 0.000000\n0.037987 12.635962 0.000000\n0.000000 0.000000 9.116542\nBi P O\n8 12 48\ndirect\n0.752823 0.615964 0.036293 Bi\n0.747177 0.884036 0.536293 Bi\n0.756146 0.124019 0.966880 Bi\n0.743854 0.375981 0.466880 Bi\n0.256146 0.624019 0.533120 Bi\n0.243854 0.875981 0.033120 Bi\n0.252823 0.115964 0.463707 Bi\n0.247177 0.384036 0.963707 Bi\n0.401630 0.646927 0.889686 P\n0.455687 0.996495 0.748436 P\n0.544313 0.003505 0.251564 P\n0.391352 0.349303 0.603778 P\n0.598370 0.353073 0.110314 P\n0.608648 0.650697 0.396222 P\n0.901630 0.146927 0.610314 P\n0.891352 0.849303 0.896222 P\n0.044313 0.503505 0.248436 P\n0.108648 0.150697 0.103778 P\n0.955687 0.496495 0.751564 P\n0.098370 0.853073 0.389686 P\n0.861215 0.962810 0.946036 O\n0.963540 0.571184 0.130792 O\n0.946967 0.444530 0.356481 O\n0.929911 0.836372 0.396997 O\n0.942322 0.172547 0.113106 O\n0.859398 0.191523 0.762654 O\n0.861742 0.584332 0.827722 O\n0.855461 0.414656 0.676643 O\n0.036460 0.428816 0.869208 O\n0.053033 0.555470 0.643519 O\n0.070089 0.163628 0.603003 O\n0.057678 0.827453 0.886894 O\n0.138785 0.037190 0.053964 O\n0.140602 0.808477 0.237346 O\n0.138258 0.415668 0.172278 O\n0.144539 0.585344 0.323357 O\n0.131023 0.973059 0.396932 O\n0.442322 0.672547 0.386894 O\n0.181836 0.220485 0.982285 O\n0.178112 0.794002 0.514767 O\n0.318164 0.279515 0.482285 O\n0.321888 0.705998 0.014767 O\n0.325252 0.317940 0.754501 O\n0.361742 0.084332 0.672278 O\n0.368977 0.526941 0.896932 O\n0.361215 0.462810 0.553964 O\n0.355461 0.914656 0.823357 O\n0.359398 0.691523 0.737346 O\n0.429911 0.336372 0.103003 O\n0.868977 0.026941 0.603068 O\n0.463540 0.071184 0.369208 O\n0.446967 0.944530 0.143519 O\n0.553033 0.055470 0.856481 O\n0.536460 0.928816 0.630792 O\n0.557678 0.327453 0.613106 O\n0.570089 0.663628 0.896997 O\n0.640602 0.308477 0.262654 O\n0.644539 0.085344 0.176643 O\n0.638785 0.537190 0.446036 O\n0.631023 0.473059 0.103068 O\n0.638258 0.915668 0.327722 O\n0.674748 0.682060 0.245499 O\n0.678112 0.294002 0.985233 O\n0.681836 0.720485 0.517715 O\n0.821888 0.205998 0.485233 O\n0.818164 0.779515 0.017715 O\n0.825252 0.817940 0.745499 O\n0.174748 0.182060 0.254501 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 4.4155440305564495,
"density_atomic": 0.06431407349842706,
"volume": 1057.3113519494777,
"volume_molar": 9.36364380674361,
"formula_full": "Bi8 P12 O48",
"formula_reduced": "Bi2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -478.79534125,
"energy_per_atom": -7.041107959558823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.81934125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.841000Z",
"spacegroup": 14
},
{
"id": "mp-1220519",
"created_at": "2022-09-04T14:40:52.220654Z",
"structure_string": "Nb4 N3\n1.0\n3.773549 0.000000 0.000000\n0.000000 3.773549 0.000000\n0.000000 0.000000 8.513769\nNb N\n4 3\ndirect\n0.500000 0.000000 0.182217 Nb\n0.500000 0.000000 0.817783 Nb\n0.000000 0.500000 0.182217 Nb\n0.000000 0.500000 0.817783 Nb\n0.500000 0.500000 0.696168 N\n0.500000 0.500000 0.000000 N\n0.500000 0.500000 0.303832 N\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Nb",
"N"
],
"chemical_system": "N-Nb",
"density": 5.665727431849526,
"density_atomic": 0.05773992162645784,
"volume": 121.23327851543931,
"volume_molar": 10.42976954308942,
"formula_full": "Nb4 N3",
"formula_reduced": "Nb4N3",
"formula_anonymous": "A3B4",
"energy": -64.97899639,
"energy_per_atom": -9.28271377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.89599639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0258329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.486000Z",
"spacegroup": 123
},
{
"id": "mp-1229265",
"created_at": "2022-09-04T14:40:52.223215Z",
"structure_string": "Ba6 Ga4 B20 H8 O46\n1.0\n0.000000 6.150627 23.224013\n3.669058 0.000000 23.224013\n3.669058 6.150627 0.000000\nBa Ga B H O\n6 4 20 8 46\ndirect\n0.523820 0.789482 0.475143 Ba\n0.475143 0.211556 0.523820 Ba\n0.038444 0.774857 0.460518 Ba\n0.460518 0.726180 0.038444 Ba\n0.758758 0.741242 0.758758 Ba\n0.508758 0.491242 0.508758 Ba\n0.879802 0.455169 0.765507 Ga\n0.765507 0.899523 0.879802 Ga\n0.350477 0.484493 0.794831 Ga\n0.794831 0.370198 0.350477 Ga\n0.379164 0.156928 0.569808 B\n0.569808 0.894100 0.379164 B\n0.355900 0.680192 0.093072 B\n0.093072 0.870836 0.355900 B\n0.429489 0.906121 0.979823 B\n0.979823 0.684567 0.429489 B\n0.565433 0.270177 0.343879 B\n0.343879 0.820511 0.565433 B\n0.043824 0.281015 0.067983 B\n0.067983 0.607179 0.043824 B\n0.642821 0.182017 0.968985 B\n0.968985 0.206176 0.642821 B\n0.182819 0.259028 0.561882 B\n0.561882 0.996271 0.182819 B\n0.253729 0.688118 0.990972 B\n0.990972 0.067181 0.253729 B\n0.132278 0.171496 0.353668 B\n0.353668 0.342558 0.132278 B\n0.907442 0.896332 0.078504 B\n0.078504 0.117722 0.907442 B\n0.441311 0.962598 0.138745 H\n0.138745 0.457346 0.441311 H\n0.792654 0.111255 0.287402 H\n0.287402 0.808689 0.792654 H\n0.358809 0.200732 0.852275 H\n0.852275 0.588184 0.358809 H\n0.661816 0.397725 0.049268 H\n0.049268 0.891191 0.661816 H\n0.341137 0.959759 0.199295 O\n0.199295 0.499810 0.341137 O\n0.750190 0.050705 0.290241 O\n0.290241 0.908863 0.750190 O\n0.080449 0.214243 0.564069 O\n0.564069 0.141238 0.080449 O\n0.108762 0.685931 0.035757 O\n0.035757 0.169551 0.108762 O\n0.180287 0.317354 0.612195 O\n0.612195 0.890164 0.180287 O\n0.359836 0.637805 0.932646 O\n0.932646 0.069713 0.359836 O\n0.877560 0.446252 0.025266 O\n0.025266 0.650923 0.877560 O\n0.599077 0.224734 0.803748 O\n0.803748 0.372440 0.599077 O\n0.985480 0.425107 0.627661 O\n0.627661 0.961752 0.985480 O\n0.288248 0.622339 0.824893 O\n0.824893 0.264520 0.288248 O\n0.256138 0.077518 0.917578 O\n0.917578 0.748766 0.256138 O\n0.501234 0.332422 0.172482 O\n0.172482 0.993862 0.501234 O\n0.501991 0.893367 0.991230 O\n0.991230 0.613413 0.501991 O\n0.636587 0.258770 0.356633 O\n0.356633 0.748009 0.636587 O\n0.541683 0.958317 0.541683 O\n0.291683 0.708317 0.291683 O\n0.982584 0.334423 0.289684 O\n0.289684 0.393310 0.982584 O\n0.856690 0.960316 0.915577 O\n0.915577 0.267416 0.856690 O\n0.338428 0.235263 0.733654 O\n0.733654 0.692655 0.338428 O\n0.557345 0.516346 0.014737 O\n0.014737 0.911572 0.557345 O\n0.606024 0.703632 0.819507 O\n0.819507 0.870837 0.606024 O\n0.379163 0.430493 0.546368 O\n0.546368 0.643976 0.379163 O\n0.373292 0.047760 0.441703 O\n0.441703 0.137245 0.373292 O\n0.112755 0.808297 0.202240 O\n0.202240 0.876708 0.112755 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ba",
"Ga",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-Ga-H-O",
"density": 3.2683626262574768,
"density_atomic": 0.08013791833908702,
"volume": 1048.1929371383392,
"volume_molar": 7.514720727482035,
"formula_full": "Ba6 Ga4 B20 H8 O46",
"formula_reduced": "Ba3Ga2B10H4O23",
"formula_anonymous": "A2B3C4D10E23",
"energy": -639.44039211,
"energy_per_atom": -7.612385620357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.83839211,
"band_gap": 4.7953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.198000Z",
"spacegroup": 43
},
{
"id": "mp-769577",
"created_at": "2022-09-04T14:40:52.227348Z",
"structure_string": "Li4 V2 Cr6 O16\n1.0\n5.240359 0.000000 0.000000\n-2.580955 7.381425 0.000000\n-0.701733 -0.916636 7.756073\nLi V Cr O\n4 2 6 16\ndirect\n0.012221 0.005830 0.993979 Li\n0.252049 0.235152 0.747872 Li\n0.510032 0.510205 0.514447 Li\n0.759921 0.761024 0.261381 Li\n0.940796 0.424196 0.312426 V\n0.203018 0.682494 0.055532 V\n0.792704 0.316929 0.935729 Cr\n0.698728 0.179788 0.563803 Cr\n0.543587 0.063923 0.188328 Cr\n0.048444 0.568737 0.684323 Cr\n0.452584 0.933496 0.809353 Cr\n0.299993 0.816044 0.436675 Cr\n0.427079 0.144185 0.965203 O\n0.331309 0.030062 0.605096 O\n0.677869 0.394629 0.714870 O\n0.590492 0.291056 0.350050 O\n0.074631 0.775395 0.865929 O\n0.916154 0.635093 0.456777 O\n0.842255 0.536671 0.113832 O\n0.828559 0.107213 0.787946 O\n0.166984 0.887453 0.204778 O\n0.178143 0.483225 0.905927 O\n0.078073 0.361542 0.519117 O\n0.927250 0.231092 0.156440 O\n0.415743 0.718383 0.642883 O\n0.309154 0.597299 0.273951 O\n0.665748 0.968647 0.392712 O\n0.556476 0.840235 0.040642 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.8611897583026984,
"density_atomic": 0.09332863023691261,
"volume": 300.0151178574317,
"volume_molar": 6.452618820948011,
"formula_full": "Li4 V2 Cr6 O16",
"formula_reduced": "Li2VCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -227.87270678,
"energy_per_atom": -8.13831095642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.48670678,
"band_gap": 0.4628000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0027441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.860000Z",
"spacegroup": 1
},
{
"id": "mp-704198",
"created_at": "2022-09-04T14:40:52.224786Z",
"structure_string": "Li4 Mo8 P12 O52\n1.0\n18.774405 0.000000 0.000000\n0.000000 6.488592 0.000000\n0.000000 2.892661 9.204166\nLi Mo P O\n4 8 12 52\ndirect\n0.844458 0.762040 0.031910 Li\n0.560911 0.184930 0.381954 Li\n0.060911 0.815070 0.618046 Li\n0.344458 0.237960 0.968090 Li\n0.003169 0.131177 0.924920 Mo\n0.179668 0.629479 0.939246 Mo\n0.469069 0.560855 0.619369 Mo\n0.679668 0.370521 0.060754 Mo\n0.503169 0.868823 0.075080 Mo\n0.211466 0.933360 0.394376 Mo\n0.969069 0.439145 0.380631 Mo\n0.711466 0.066640 0.605624 Mo\n0.746675 0.523154 0.693796 P\n0.372769 0.744742 0.308524 P\n0.808172 0.246510 0.298205 P\n0.170445 0.091783 0.031024 P\n0.434895 0.022178 0.700939 P\n0.010543 0.591864 0.022818 P\n0.510543 0.408136 0.977182 P\n0.308172 0.753490 0.701795 P\n0.246675 0.476846 0.306204 P\n0.670445 0.908217 0.968976 P\n0.872769 0.255258 0.691476 P\n0.934895 0.977822 0.299061 P\n0.897412 0.146926 0.849800 O\n0.242550 0.824994 0.607273 O\n0.490417 0.563453 0.064617 O\n0.238560 0.239313 0.395233 O\n0.356644 0.599819 0.655330 O\n0.695606 0.682470 0.064545 O\n0.208401 0.620563 0.382103 O\n0.559116 0.553093 0.596721 O\n0.625422 0.295520 0.213713 O\n0.195606 0.317530 0.935455 O\n0.856644 0.400181 0.344670 O\n0.784089 0.348904 0.138998 O\n0.474135 0.880410 0.624011 O\n0.460966 0.450512 0.843124 O\n0.990417 0.436547 0.935383 O\n0.708401 0.379437 0.617897 O\n0.331494 0.524716 0.311830 O\n0.950499 0.016210 0.138680 O\n0.554579 0.801790 0.228361 O\n0.450499 0.983790 0.861320 O\n0.738560 0.760687 0.604767 O\n0.284089 0.651096 0.861002 O\n0.974135 0.119590 0.375989 O\n0.831494 0.475284 0.688170 O\n0.728957 0.477104 0.854411 O\n0.960966 0.549488 0.156876 O\n0.938336 0.327424 0.595514 O\n0.695874 0.064741 0.051793 O\n0.850257 0.025429 0.306843 O\n0.589342 0.424676 0.929424 O\n0.089948 0.079083 0.062293 O\n0.322866 0.893723 0.357405 O\n0.822866 0.106277 0.642595 O\n0.228957 0.522896 0.145589 O\n0.211162 0.043461 0.175847 O\n0.990240 0.817783 0.920274 O\n0.195874 0.935259 0.948207 O\n0.438336 0.672576 0.404486 O\n0.944480 0.742493 0.393606 O\n0.059116 0.446907 0.403279 O\n0.054579 0.198210 0.771639 O\n0.122974 0.922084 0.447967 O\n0.089342 0.575324 0.070576 O\n0.711162 0.956539 0.824153 O\n0.350257 0.974571 0.693157 O\n0.589948 0.920917 0.937707 O\n0.742550 0.175006 0.392727 O\n0.397412 0.853074 0.150200 O\n0.490240 0.182217 0.079726 O\n0.125422 0.704480 0.786287 O\n0.622974 0.077916 0.552033 O\n0.444480 0.257507 0.606394 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.9603790196610547,
"density_atomic": 0.06778170681314581,
"volume": 1121.2464774531218,
"volume_molar": 8.88461067615377,
"formula_full": "Li4 Mo8 P12 O52",
"formula_reduced": "LiMo2P3O13",
"formula_anonymous": "AB2C3D13",
"energy": -599.49193656,
"energy_per_atom": -7.888051796842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.15193656,
"band_gap": 2.2627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0030216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.009000Z",
"spacegroup": 4
},
{
"id": "mp-978294",
"created_at": "2022-09-04T14:40:52.227769Z",
"structure_string": "Mg3 Sn1\n1.0\n4.492035 0.000000 0.000000\n0.000000 4.492035 0.000000\n0.000000 0.000000 4.492035\nMg Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.5105233900424744,
"density_atomic": 0.04412966158573045,
"volume": 90.64198220122812,
"volume_molar": 13.64646938953026,
"formula_full": "Mg3 Sn1",
"formula_reduced": "Mg3Sn",
"formula_anonymous": "AB3",
"energy": -9.36553378,
"energy_per_atom": -2.341383445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.36553378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.128000Z",
"spacegroup": 221
}
]
}