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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10365",
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"results": [
{
"id": "mp-27031",
"created_at": "2022-09-04T14:41:57.374784Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n0.002506 -0.001233 4.592046\n5.208986 0.003283 -1.009640\n2.339268 10.148315 2.023496\nLi Mn P O\n2 2 4 14\ndirect\n0.999944 0.750466 0.375406 Li\n0.999945 0.750453 0.875415 Li\n0.000203 0.128276 0.564195 Mn\n0.000260 0.128338 0.064187 Mn\n0.591490 0.262659 0.331353 P\n0.591471 0.262637 0.831352 P\n0.408674 0.662861 0.131277 P\n0.408692 0.662852 0.631279 P\n0.499848 0.521828 0.261008 O\n0.499845 0.521830 0.761003 O\n0.193952 0.826859 0.181245 O\n0.193947 0.826856 0.681244 O\n0.806088 0.362376 0.413273 O\n0.806095 0.362382 0.913282 O\n0.283565 0.074648 0.411309 O\n0.283566 0.074646 0.911311 O\n0.716722 0.822455 0.037251 O\n0.716731 0.822451 0.537261 O\n0.732595 0.124397 0.228785 O\n0.732555 0.124348 0.728797 O\n0.266909 0.458042 0.062306 O\n0.266903 0.458042 0.562313 O\n",
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"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -169.44482874000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.623000Z",
"spacegroup": 5
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{
"id": "mp-849636",
"created_at": "2022-09-04T14:41:57.616888Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.095767 4.014918 0.000000\n-4.095767 4.014918 0.000000\n0.000000 0.010062 8.175969\nSr Ta N O\n4 4 4 8\ndirect\n0.001516 0.998484 0.500000 Sr\n0.509564 0.490436 0.500000 Sr\n0.499663 0.500337 0.000000 Sr\n0.993828 0.006172 0.000000 Sr\n0.489362 0.006000 0.243132 Ta\n0.507566 0.990147 0.755224 Ta\n0.994000 0.510638 0.756868 Ta\n0.009853 0.492434 0.244776 Ta\n0.770320 0.770966 0.745870 N\n0.476845 0.974845 0.000187 N\n0.025155 0.523155 0.999813 N\n0.229034 0.229680 0.254130 N\n0.776738 0.777330 0.258991 O\n0.969740 0.474607 0.499624 O\n0.272772 0.724551 0.717334 O\n0.726623 0.276093 0.231518 O\n0.275449 0.727228 0.282666 O\n0.723907 0.273377 0.768482 O\n0.525393 0.030260 0.500376 O\n0.222670 0.223262 0.741009 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.770516795279141,
"density_atomic": 0.07437874421428554,
"volume": 268.8940262607809,
"volume_molar": 8.096588378327795,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -182.04559562,
"energy_per_atom": -9.102279781,
"energy_above_hull": null,
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"energy_uncorrected": -175.10559562,
"band_gap": 0.6684999999999999,
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"total_magnetization": 1.1e-06,
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"updated_at": "2021-11-28T01:35:40.717000Z",
"spacegroup": 5
},
{
"id": "mp-1358157",
"created_at": "2022-09-04T14:41:57.534618Z",
"structure_string": "Ba3 Al4 Sb6 O21\n1.0\n2.688336 8.825664 0.000000\n-2.688336 8.825664 0.000000\n0.000000 7.500765 13.993807\nBa Al Sb O\n3 4 6 21\ndirect\n0.391943 0.287584 0.841569 Ba\n0.961550 0.038450 0.500000 Ba\n0.712416 0.608057 0.158431 Ba\n0.388573 0.431626 0.370399 Al\n0.105946 0.063135 0.022944 Al\n0.936865 0.894054 0.977056 Al\n0.568374 0.611427 0.629601 Al\n0.090526 0.980887 0.734304 Sb\n0.688193 0.686194 0.398248 Sb\n0.370485 0.307366 0.105405 Sb\n0.692634 0.629515 0.894595 Sb\n0.313806 0.311807 0.601752 Sb\n0.019113 0.909474 0.265696 Sb\n0.890972 0.671407 0.837925 O\n0.526020 0.207893 0.472235 O\n0.189840 0.915201 0.143787 O\n0.527675 0.244983 0.647607 O\n0.243470 0.747629 0.347755 O\n0.834923 0.407653 0.019477 O\n0.381266 0.967635 0.947983 O\n0.017909 0.672137 0.554298 O\n0.667257 0.262289 0.274837 O\n0.737711 0.332743 0.725163 O\n0.327863 0.982091 0.445702 O\n0.032365 0.618734 0.052017 O\n0.592347 0.165077 0.980523 O\n0.252371 0.756530 0.652245 O\n0.755017 0.472325 0.352393 O\n0.058733 0.941267 0.000000 O\n0.397798 0.879459 0.682187 O\n0.120541 0.602202 0.317813 O\n0.084799 0.810160 0.856213 O\n0.792106 0.473980 0.527765 O\n0.328593 0.109028 0.162075 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Al-Ba-O-Sb",
"density": 3.967161863487609,
"density_atomic": 0.05120143161082931,
"volume": 664.0439325686523,
"volume_molar": 11.76166480221286,
"formula_full": "Ba3 Al4 Sb6 O21",
"formula_reduced": "Ba3Al4(Sb2O7)3",
"formula_anonymous": "A3B4C6D21",
"energy": -228.82008462,
"energy_per_atom": -6.730002488823529,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:31.904000Z",
"spacegroup": 5
},
{
"id": "mp-550798",
"created_at": "2022-09-04T14:41:57.708347Z",
"structure_string": "Li4 C1 O4\n1.0\n2.085415 4.673254 0.000000\n-2.085415 4.673254 0.000000\n0.000000 0.189400 7.432757\nLi C O\n4 1 4\ndirect\n0.868001 0.781999 0.026432 Li\n0.761487 0.261808 0.199879 Li\n0.738192 0.238513 0.800121 Li\n0.218001 0.131999 0.973568 Li\n0.382624 0.617376 0.000000 C\n0.191420 0.792301 0.843190 O\n0.207699 0.808580 0.156810 O\n0.461396 0.288992 0.014390 O\n0.711008 0.538604 0.985610 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.1894295677499824,
"density_atomic": 0.06212275390652929,
"volume": 144.8744531438757,
"volume_molar": 9.693937215116044,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -53.80550872,
"energy_per_atom": -5.978389857777778,
"energy_above_hull": null,
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"band_gap": 2.9568,
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"total_magnetization": 0.0002369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.964000Z",
"spacegroup": 5
},
{
"id": "mp-1226455",
"created_at": "2022-09-04T14:41:58.038686Z",
"structure_string": "Cs2 Ge1 B4 O9\n1.0\n5.084699 4.799440 0.000000\n-5.084699 4.799440 0.000000\n0.000000 4.691036 4.980809\nCs Ge B O\n2 1 4 9\ndirect\n0.740097 0.259903 0.000000 Cs\n0.009833 0.990167 0.500000 Cs\n0.254117 0.745883 0.000000 Ge\n0.335625 0.227313 0.798865 B\n0.772687 0.664375 0.201135 B\n0.354706 0.520895 0.395864 B\n0.479105 0.645294 0.604136 B\n0.402490 0.397010 0.826711 O\n0.602990 0.597510 0.173289 O\n0.285023 0.266455 0.615103 O\n0.733545 0.714977 0.384897 O\n0.320250 0.008226 0.978783 O\n0.991774 0.679750 0.021217 O\n0.203056 0.518719 0.303193 O\n0.481281 0.796944 0.696806 O\n0.335189 0.664811 0.500000 O\n",
"nsites": 16,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Cs-Ge-O",
"density": 3.590812296602035,
"density_atomic": 0.06581642416380085,
"volume": 243.1004145740271,
"volume_molar": 9.149905721119667,
"formula_full": "Cs2 Ge1 B4 O9",
"formula_reduced": "Cs2GeB4O9",
"formula_anonymous": "AB2C4D9",
"energy": -120.19025294,
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"updated_at": "2021-11-28T01:35:31.980000Z",
"spacegroup": 5
},
{
"id": "mp-1314918",
"created_at": "2022-09-04T14:41:57.904937Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n0.182174 5.988965 0.021330\n0.028640 0.027064 8.450299\n5.988961 -0.182647 0.021237\nLi Ti V O\n8 4 4 16\ndirect\n0.250411 0.249108 0.750410 Li\n0.752260 0.751330 0.250605 Li\n0.999599 0.000916 0.499591 Li\n0.499387 0.498667 0.997742 Li\n0.251017 0.249250 0.249090 Li\n0.746062 0.750890 0.750103 Li\n0.500903 0.000745 0.498951 Li\n0.999922 0.499132 0.003975 Li\n0.751187 0.246385 0.756324 Ti\n0.252991 0.755093 0.243807 Ti\n0.993719 0.003527 0.998944 Ti\n0.506150 0.494931 0.496894 Ti\n0.004275 0.503625 0.506893 V\n0.243034 0.746358 0.745781 V\n0.495957 0.996319 0.997274 V\n0.752708 0.253638 0.253987 V\n0.762757 0.001953 0.232262 O\n0.265272 0.501942 0.733384 O\n0.517719 0.248039 0.987277 O\n0.016683 0.748162 0.484792 O\n0.985953 0.256969 0.519064 O\n0.479183 0.747071 0.005262 O\n0.744666 0.502953 0.270716 O\n0.230955 0.992948 0.764035 O\n0.995162 0.244207 0.995150 O\n0.485676 0.740677 0.488983 O\n0.754831 0.005837 0.754839 O\n0.261067 0.509325 0.264316 O\n0.740890 0.493778 0.738945 O\n0.241921 0.990951 0.243430 O\n0.506649 0.259115 0.508149 O\n0.011036 0.756158 0.009026 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"V",
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.8685528116895402,
"density_atomic": 0.10548291402777717,
"volume": 303.3666664875539,
"volume_molar": 5.709114898375076,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.25303186,
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{
"id": "mp-1224225",
"created_at": "2022-09-04T14:41:58.210786Z",
"structure_string": "K6 Ta2 Nb2 Cu6 S16\n1.0\n2.793526 11.923188 0.000000\n-2.793526 11.923188 0.000000\n0.000000 7.324729 12.497101\nK Ta Nb Cu S\n6 2 2 6 16\ndirect\n0.500035 0.499913 0.250058 K\n0.500087 0.499965 0.749942 K\n0.150463 0.232904 0.155280 K\n0.767096 0.849537 0.844720 K\n0.849409 0.767179 0.344768 K\n0.232821 0.150591 0.655232 K\n0.090104 0.658275 0.029717 Ta\n0.341725 0.909896 0.970283 Ta\n0.910214 0.341749 0.470178 Nb\n0.658251 0.089786 0.529822 Nb\n0.592950 0.160786 0.031678 Cu\n0.839214 0.407050 0.968322 Cu\n0.407025 0.839190 0.468450 Cu\n0.160810 0.592975 0.531550 Cu\n0.219239 0.780761 0.000000 Cu\n0.780887 0.219113 0.500000 Cu\n0.758972 0.821292 0.139935 S\n0.178708 0.241028 0.860065 S\n0.243340 0.176471 0.359904 S\n0.823529 0.756660 0.640095 S\n0.357747 0.460273 0.123085 S\n0.539727 0.642253 0.876915 S\n0.640466 0.540732 0.377147 S\n0.459268 0.359534 0.622853 S\n0.940371 0.980730 0.911241 S\n0.019270 0.059629 0.088759 S\n0.060541 0.017732 0.588672 S\n0.982268 0.939459 0.411328 S\n0.310510 0.376676 0.937100 S\n0.623324 0.689490 0.062900 S\n0.687222 0.625593 0.563111 S\n0.374407 0.312778 0.436889 S\n",
"nsites": 32,
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"elements": [
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"S"
],
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"density": 3.3442434383484105,
"density_atomic": 0.03843842579781911,
"volume": 832.5002737707223,
"volume_molar": 15.666980723080707,
"formula_full": "K6 Ta2 Nb2 Cu6 S16",
"formula_reduced": "K3TaNbCu3S8",
"formula_anonymous": "ABC3D3E8",
"energy": -180.2340353,
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"updated_at": "2021-11-28T01:35:36.800000Z",
"spacegroup": 5
},
{
"id": "mp-774395",
"created_at": "2022-09-04T14:41:58.536460Z",
"structure_string": "Fe10 O11 F9\n1.0\n3.478006 3.248261 0.000000\n-3.478006 3.248261 0.000000\n0.000000 0.050396 15.308191\nFe O F\n10 11 9\ndirect\n0.014274 0.996266 0.794451 Fe\n0.000038 0.999962 0.000000 Fe\n0.003734 0.985726 0.205549 Fe\n0.051441 0.005623 0.401139 Fe\n0.994377 0.948559 0.598861 Fe\n0.504852 0.496815 0.901316 Fe\n0.461903 0.516591 0.291985 Fe\n0.503185 0.495148 0.098684 Fe\n0.475744 0.524256 0.500000 Fe\n0.483409 0.538097 0.708015 Fe\n0.194877 0.813213 0.298877 O\n0.195313 0.804687 0.500000 O\n0.186787 0.805123 0.701123 O\n0.700553 0.702502 0.807654 O\n0.698014 0.692866 0.000110 O\n0.693224 0.694215 0.194285 O\n0.677684 0.678416 0.601369 O\n0.305785 0.306776 0.805715 O\n0.307134 0.301986 0.999890 O\n0.297498 0.299447 0.192346 O\n0.321584 0.322316 0.398631 O\n0.196102 0.810118 0.902574 F\n0.189882 0.803898 0.097426 F\n0.705718 0.711678 0.397828 F\n0.288322 0.294282 0.602172 F\n0.813297 0.192086 0.901619 F\n0.811050 0.196256 0.300748 F\n0.807914 0.186703 0.098381 F\n0.803744 0.188950 0.699252 F\n0.812561 0.187439 0.500000 F\n",
"nsites": 30,
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"elements": [
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"F"
],
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"density_atomic": 0.08673335421685624,
"volume": 345.8876953494972,
"volume_molar": 6.943281295155565,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -214.96330125,
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"spacegroup": 5
},
{
"id": "mp-1235234",
"created_at": "2022-09-04T14:41:58.880914Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.543223 4.543222 3.125520\n0.521369 5.077551 -3.143529\n-5.077571 -0.521385 -3.143553\nLi Mn O F\n1 6 5 7\ndirect\n0.833352 0.363128 0.970236 Li\n0.833325 0.698881 0.634450 Mn\n0.672054 0.296168 0.400306 Mn\n0.333330 0.737170 0.596156 Mn\n0.165160 0.302412 0.327076 Mn\n0.501508 0.006258 0.030923 Mn\n0.994643 0.933037 0.037150 Mn\n0.631851 0.592680 0.543893 O\n0.961686 0.207754 0.235296 O\n0.704991 0.098034 0.125570 O\n0.034808 0.789438 0.740653 O\n0.333331 0.992764 0.340572 O\n0.649998 0.030625 0.676071 F\n0.333325 0.344358 0.988971 F\n0.299567 0.895999 0.914039 F\n0.367094 0.419296 0.437335 F\n0.687203 0.659639 0.983231 F\n0.979449 0.350098 0.673700 F\n0.016658 0.657261 0.302706 F\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.80776156510165,
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"volume": 239.6572591474255,
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"formula_full": "Li1 Mn6 O5 F7",
"formula_reduced": "LiMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -140.84718845,
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"spacegroup": 5
},
{
"id": "mp-1219320",
"created_at": "2022-09-04T14:41:59.345359Z",
"structure_string": "Sc1 Mn3 Bi4 O12\n1.0\n4.592046 2.894781 -1.579944\n4.591969 -2.894727 -1.580072\n0.042346 -0.000219 -9.946624\nSc Mn Bi O\n1 3 4 12\ndirect\n0.775240 0.224784 0.749995 Sc\n0.209810 0.790177 0.250022 Mn\n0.995625 0.493506 0.998628 Mn\n0.506160 0.004492 0.501354 Mn\n0.929396 0.354815 0.372114 Bi\n0.645309 0.070554 0.127856 Bi\n0.084014 0.653496 0.619513 Bi\n0.346592 0.915939 0.880497 Bi\n0.571459 0.712770 0.129929 O\n0.287265 0.428525 0.370076 O\n0.408088 0.275082 0.879213 O\n0.724903 0.591960 0.620743 O\n0.808175 0.900211 0.336084 O\n0.099916 0.191707 0.163983 O\n0.211852 0.102267 0.664735 O\n0.897725 0.788143 0.835274 O\n0.912784 0.256860 0.920899 O\n0.743131 0.087258 0.579091 O\n0.067640 0.725048 0.082931 O\n0.274916 0.932406 0.417065 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sc",
"density": 7.783514271866646,
"density_atomic": 0.07574373045159272,
"volume": 264.0482569416337,
"volume_molar": 7.950678853675827,
"formula_full": "Sc1 Mn3 Bi4 O12",
"formula_reduced": "ScMn3(BiO3)4",
"formula_anonymous": "AB3C4D12",
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"energy_per_atom": -7.481241996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.37683992,
"band_gap": 0.7962999999999996,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:34.692000Z",
"spacegroup": 5
},
{
"id": "mp-1223587",
"created_at": "2022-09-04T14:42:00.132767Z",
"structure_string": "K2 Ba2 Gd2 Mo6 O24\n1.0\n6.204251 8.841583 0.000000\n-6.204251 8.841583 0.000000\n0.000000 1.510273 5.203103\nK Ba Gd Mo O\n2 2 2 6 24\ndirect\n0.709328 0.962230 0.172785 K\n0.037770 0.290672 0.827215 K\n0.290133 0.042028 0.325695 Ba\n0.957972 0.709867 0.674305 Ba\n0.622164 0.377836 0.000000 Gd\n0.384273 0.615727 0.500000 Gd\n0.850451 0.149549 0.500000 Mo\n0.150705 0.849295 0.000000 Mo\n0.546405 0.766608 0.850080 Mo\n0.233392 0.453595 0.149920 Mo\n0.454256 0.233257 0.649155 Mo\n0.766743 0.545744 0.350845 Mo\n0.613086 0.537740 0.595806 O\n0.462260 0.386914 0.404194 O\n0.384877 0.463828 0.904585 O\n0.536173 0.615123 0.095415 O\n0.013171 0.143186 0.325151 O\n0.856814 0.986829 0.674849 O\n0.989337 0.853400 0.176638 O\n0.146600 0.010663 0.823362 O\n0.761894 0.698238 0.135188 O\n0.301762 0.238106 0.864812 O\n0.240178 0.300207 0.362038 O\n0.699793 0.759822 0.637962 O\n0.730110 0.192590 0.283322 O\n0.807410 0.269890 0.716678 O\n0.269052 0.809790 0.220160 O\n0.190210 0.730948 0.779840 O\n0.797170 0.425275 0.144858 O\n0.574725 0.202830 0.855142 O\n0.201246 0.576401 0.356257 O\n0.423599 0.798754 0.643743 O\n0.491480 0.094508 0.493517 O\n0.905492 0.508520 0.506483 O\n0.505148 0.905175 0.006938 O\n0.094825 0.494852 0.993062 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Ba",
"Gd",
"Mo",
"O"
],
"chemical_system": "Ba-Gd-K-Mo-O",
"density": 4.73280369050046,
"density_atomic": 0.06306533315273258,
"volume": 570.8365943745141,
"volume_molar": 9.549050895228746,
"formula_full": "K2 Ba2 Gd2 Mo6 O24",
"formula_reduced": "KBaGd(MoO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -310.54048632,
"energy_per_atom": -8.62612462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.84048632,
"band_gap": 2.9552,
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"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.646000Z",
"spacegroup": 5
},
{
"id": "mp-673168",
"created_at": "2022-09-04T14:42:00.967368Z",
"structure_string": "Si3 O6\n1.0\n2.677582 4.288133 0.000000\n-2.677582 4.288133 0.000000\n0.000000 1.294353 8.888478\nSi O\n3 6\ndirect\n0.398094 0.061578 0.834983 Si\n0.563561 0.436439 0.000000 Si\n0.938422 0.601906 0.165017 Si\n0.718262 0.859048 0.253713 O\n0.480172 0.717786 0.875233 O\n0.860391 0.382068 0.078671 O\n0.282214 0.519828 0.124767 O\n0.617932 0.139609 0.921329 O\n0.140952 0.281738 0.746287 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.4664353926709477,
"density_atomic": 0.044093450467903354,
"volume": 204.11194643411517,
"volume_molar": 13.657676358042462,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -69.24173702,
"energy_per_atom": -7.693526335555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -65.11973702,
"band_gap": 3.3979,
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"updated_at": "2021-11-28T01:35:36.644000Z",
"spacegroup": 5
}
]
}