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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11531",
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"results": [
{
"id": "mp-1176210",
"created_at": "2022-09-04T14:46:20.110787Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015745 0.000000 0.000000\n-0.463565 5.979329 0.000000\n-0.242686 -0.259280 16.098434\nLi Mn Co O\n9 2 5 16\ndirect\n0.000046 0.500983 0.998107 Li\n0.497881 0.749028 0.127721 Li\n0.997915 0.992394 0.253527 Li\n0.497791 0.251598 0.874454 Li\n0.999443 0.999785 0.750115 Li\n0.503137 0.751095 0.623315 Li\n0.001564 0.506632 0.498188 Li\n0.501573 0.249642 0.374681 Li\n0.500396 0.751598 0.375855 Li\n0.000558 0.996653 0.999206 Mn\n0.497376 0.252476 0.127743 Mn\n0.993204 0.513137 0.256667 Co\n0.004823 0.991302 0.495442 Co\n0.495598 0.250926 0.623698 Co\n0.997546 0.498024 0.748062 Co\n0.506949 0.745957 0.872939 Co\n0.525814 0.754062 0.992988 O\n0.027197 0.007008 0.120867 O\n0.524632 0.262422 0.247494 O\n0.029918 0.510128 0.869246 O\n0.482109 0.259966 0.742967 O\n0.027091 0.015716 0.615197 O\n0.526891 0.771008 0.500268 O\n0.004028 0.497601 0.364015 O\n0.469034 0.244640 0.005182 O\n0.974303 0.494416 0.136056 O\n0.476139 0.731580 0.251583 O\n0.971981 0.985034 0.877829 O\n0.515521 0.736224 0.754222 O\n0.972839 0.487820 0.628215 O\n0.478105 0.235970 0.506298 O\n0.998599 0.005175 0.387852 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.135781409120021,
"density_atomic": 0.11023494258360977,
"volume": 290.28907939720654,
"volume_molar": 5.463005303814981,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.53106184,
"energy_per_atom": -6.4853456825,
"energy_above_hull": null,
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"band_gap": 0.1810999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.746000Z",
"spacegroup": 1
},
{
"id": "mp-761236",
"created_at": "2022-09-04T14:46:19.902677Z",
"structure_string": "Li3 Mn3 V3 P12 O42\n1.0\n7.035053 0.000000 0.000000\n-0.289834 -8.158287 0.000000\n-2.396205 0.059472 -13.775959\nLi Mn V P O\n3 3 3 12 42\ndirect\n0.282979 0.863272 0.610892 Li\n0.947893 0.863106 0.276614 Li\n0.386563 0.358031 0.057806 Li\n0.005959 0.006992 0.739352 Mn\n0.671925 0.006861 0.405956 Mn\n0.346963 0.992933 0.068744 Mn\n0.652099 0.505825 0.926827 V\n0.317912 0.493878 0.598863 V\n0.984896 0.495399 0.265770 V\n0.384591 0.175071 0.866398 P\n0.016883 0.780917 0.926605 P\n0.652449 0.286268 0.738700 P\n0.282855 0.678568 0.798512 P\n0.685948 0.781280 0.594139 P\n0.950122 0.679386 0.465968 P\n0.052331 0.176418 0.531905 P\n0.319840 0.287454 0.405223 P\n0.720568 0.177076 0.197887 P\n0.352525 0.781656 0.260116 P\n0.979872 0.290703 0.070434 P\n0.617364 0.682012 0.133717 P\n0.824425 0.339275 0.985036 O\n0.848387 0.679058 0.954520 O\n0.956818 0.932129 0.866826 O\n0.410968 0.038313 0.940861 O\n0.429653 0.344848 0.916669 O\n0.475958 0.662395 0.869801 O\n0.710757 0.440154 0.802970 O\n0.548806 0.152211 0.800635 O\n0.117597 0.652395 0.863844 O\n0.812755 0.200190 0.705537 O\n0.189908 0.174871 0.799318 O\n0.830702 0.825275 0.685278 O\n0.262461 0.844102 0.750045 O\n0.253098 0.535131 0.726076 O\n0.496158 0.336011 0.652094 O\n0.508642 0.686512 0.619941 O\n0.781616 0.652645 0.530235 O\n0.618815 0.932127 0.534090 O\n0.855652 0.172617 0.466991 O\n0.088929 0.038631 0.606477 O\n0.094445 0.347619 0.578070 O\n0.925399 0.844432 0.416245 O\n0.922057 0.535543 0.394030 O\n0.143597 0.672055 0.537668 O\n0.372942 0.439413 0.471303 O\n0.215119 0.150075 0.464808 O\n0.480666 0.202239 0.371835 O\n0.495158 0.827648 0.351792 O\n0.753293 0.038839 0.271746 O\n0.762003 0.347692 0.244688 O\n0.811660 0.669476 0.204680 O\n0.164034 0.338056 0.318497 O\n0.174275 0.689671 0.286731 O\n0.883014 0.150387 0.130913 O\n0.448840 0.648944 0.199277 O\n0.289604 0.931217 0.197678 O\n0.522529 0.176499 0.132342 O\n0.595578 0.848251 0.089247 O\n0.580745 0.537362 0.061512 O\n0.039306 0.441279 0.137680 O\n0.152451 0.214291 0.040898 O\n0.158691 0.821844 0.019808 O\n",
"nsites": 63,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.902733403493838,
"density_atomic": 0.07968055583697582,
"volume": 790.6571350844519,
"volume_molar": 7.557854857741117,
"formula_full": "Li3 Mn3 V3 P12 O42",
"formula_reduced": "LiMnV(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -496.50102846,
"energy_per_atom": -7.880968705714285,
"energy_above_hull": null,
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"energy_uncorrected": -457.54302846,
"band_gap": 1.3746999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.885000Z",
"spacegroup": 1
},
{
"id": "mp-778883",
"created_at": "2022-09-04T14:46:19.870849Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.240430 0.000000 0.000000\n-2.614805 4.548771 0.000000\n-0.211165 -0.416390 20.773185\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.674569 0.649519 0.333149 Li\n0.653252 0.678889 0.083621 Li\n0.678134 0.653408 0.833574 Li\n0.652513 0.678523 0.583444 Li\n0.344588 0.333660 0.209400 Li\n0.335382 0.347930 0.458228 Li\n0.347044 0.333926 0.708831 Li\n0.335256 0.347552 0.958645 Li\n0.322517 0.000470 0.066938 Mn\n0.322927 0.000340 0.566366 Mn\n0.999863 0.323662 0.816446 Mn\n0.677626 0.001945 0.440651 Fe\n0.675996 0.000667 0.941544 Fe\n0.990233 0.323460 0.316585 Fe\n0.001779 0.674059 0.191920 Fe\n0.000238 0.674602 0.691408 Fe\n0.996937 0.339812 0.063016 B\n0.996765 0.339693 0.562682 B\n0.670061 0.005277 0.188964 B\n0.669210 0.005511 0.688240 B\n0.338750 0.997808 0.313023 B\n0.339553 0.997144 0.812817 B\n0.007946 0.670132 0.437375 B\n0.006829 0.669857 0.938193 B\n0.931814 0.253018 0.207806 O\n0.931577 0.253708 0.707249 O\n0.746659 0.069632 0.047400 O\n0.966327 0.576880 0.083791 O\n0.746776 0.069686 0.546745 O\n0.966132 0.576693 0.583532 O\n0.418605 0.025167 0.174510 O\n0.734755 0.653156 0.431257 O\n0.418659 0.026221 0.673657 O\n0.733975 0.652089 0.931807 O\n0.652038 0.732076 0.182677 O\n0.651087 0.732787 0.682046 O\n0.358288 0.268180 0.306852 O\n0.369483 0.273193 0.805983 O\n0.273234 0.369454 0.056039 O\n0.584757 0.974848 0.331990 O\n0.273058 0.369257 0.555833 O\n0.576615 0.966396 0.833577 O\n0.029206 0.420634 0.422751 O\n0.027289 0.419084 0.923694 O\n0.256202 0.931983 0.456690 O\n0.254616 0.931673 0.957412 O\n0.072937 0.740269 0.298378 O\n0.069141 0.747267 0.797066 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2529319857257457,
"density_atomic": 0.09693422686633796,
"volume": 495.18113004797493,
"volume_molar": 6.212605139259938,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.58370023,
"energy_per_atom": -7.762160421458333,
"energy_above_hull": null,
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"energy_uncorrected": -339.81170023,
"band_gap": 3.1764,
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"updated_at": "2021-11-28T01:37:28.842000Z",
"spacegroup": 1
},
{
"id": "mp-690607",
"created_at": "2022-09-04T14:46:19.918133Z",
"structure_string": "K2 Ba1 Ni1 N6 O12\n1.0\n7.624416 0.000000 0.000000\n-3.588791 6.936892 0.000000\n-3.563528 -2.499302 6.625608\nK Ba Ni N O\n2 1 1 6 12\ndirect\n0.484822 0.742216 0.236271 K\n0.507663 0.253702 0.759397 K\n0.007949 0.500075 0.507478 Ba\n0.991308 0.992350 0.997906 Ni\n0.613838 0.799726 0.802465 N\n0.028766 0.803256 0.836320 N\n0.996272 0.807925 0.198776 N\n0.000618 0.183633 0.806688 N\n0.990688 0.188944 0.188087 N\n0.394185 0.202847 0.206245 N\n0.148217 0.872642 0.759224 O\n0.497738 0.821731 0.642985 O\n0.497223 0.651675 0.841811 O\n0.941371 0.615633 0.818887 O\n0.205931 0.329084 0.868022 O\n0.200742 0.857467 0.327299 O\n0.835100 0.171274 0.650962 O\n0.830729 0.668047 0.206213 O\n0.494329 0.364957 0.349837 O\n0.002955 0.160941 0.346857 O\n0.001936 0.350339 0.161874 O\n0.527302 0.163067 0.184886 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ba",
"Ni",
"N",
"O"
],
"chemical_system": "Ba-K-N-Ni-O",
"density": 2.6074254131294863,
"density_atomic": 0.06278059482396227,
"volume": 350.4267530705679,
"volume_molar": 9.59236015027601,
"formula_full": "K2 Ba1 Ni1 N6 O12",
"formula_reduced": "K2BaNi(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -144.95920739,
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"updated_at": "2021-11-28T01:37:27.450000Z",
"spacegroup": 1
},
{
"id": "mp-1376041",
"created_at": "2022-09-04T14:46:19.996134Z",
"structure_string": "Ca1 Co2 P4 O14\n1.0\n-6.422437 0.000000 0.000000\n0.802544 6.439561 0.000000\n-0.329267 -2.723413 -6.127086\nCa Co P O\n1 2 4 14\ndirect\n0.870695 0.723390 0.178277 Ca\n0.348291 0.103325 0.218718 Co\n0.653451 0.908908 0.776975 Co\n0.866859 0.229343 0.242582 P\n0.134080 0.775263 0.762314 P\n0.617277 0.355997 0.658383 P\n0.377734 0.644515 0.340842 P\n0.223665 0.622292 0.527996 O\n0.797375 0.372807 0.488220 O\n0.039050 0.089900 0.258385 O\n0.957376 0.893310 0.719838 O\n0.416774 0.247928 0.519270 O\n0.594441 0.760550 0.451785 O\n0.612043 0.605219 0.820577 O\n0.398689 0.400168 0.181926 O\n0.055438 0.617628 0.867145 O\n0.936435 0.389181 0.140651 O\n0.329665 0.945870 0.884176 O\n0.284207 0.792050 0.248391 O\n0.674958 0.205724 0.766955 O\n0.675096 0.048060 0.128834 O\n",
"nsites": 21,
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"elements": [
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"P",
"O"
],
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"density": 3.3147019312542643,
"density_atomic": 0.0828722641376273,
"volume": 253.40203044440736,
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"formula_full": "Ca1 Co2 P4 O14",
"formula_reduced": "CaCo2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -158.00299626,
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"spacegroup": 1
},
{
"id": "mp-1179462",
"created_at": "2022-09-04T14:46:19.987442Z",
"structure_string": "Tl4 Co4 N24 Cl24\n1.0\n10.651239 0.000000 0.000000\n0.009310 10.895815 0.000000\n0.019466 0.018557 11.017505\nTl Co N Cl\n4 4 24 24\ndirect\n0.043037 0.479904 0.470094 Tl\n0.528754 0.464353 0.053560 Tl\n0.495250 0.001794 0.528937 Tl\n0.995572 0.945944 0.029265 Tl\n0.508978 0.003793 0.013050 Co\n0.987571 0.000308 0.501142 Co\n0.014637 0.512819 0.999379 Co\n0.513862 0.511453 0.499218 Co\n0.643850 0.451573 0.580162 N\n0.844612 0.539974 0.069256 N\n0.156122 0.049884 0.426435 N\n0.350761 0.954587 0.918982 N\n0.554965 0.663944 0.448054 N\n0.081652 0.853544 0.539037 N\n0.431556 0.155838 0.045594 N\n0.911746 0.359524 0.944600 N\n0.449008 0.589103 0.656324 N\n0.534929 0.078641 0.848976 N\n0.043113 0.430079 0.145655 N\n0.963971 0.926909 0.347295 N\n0.342235 0.542674 0.429101 N\n0.144053 0.447989 0.919290 N\n0.843350 0.964482 0.566005 N\n0.664509 0.048290 0.052862 N\n0.410098 0.363466 0.548339 N\n0.931492 0.163973 0.449132 N\n0.582991 0.844150 0.951439 N\n0.054211 0.664772 0.046627 N\n0.544933 0.435360 0.349350 N\n0.441686 0.922183 0.138982 N\n0.950992 0.587217 0.840375 N\n0.053240 0.082550 0.648997 N\n0.323959 0.548939 0.732541 Cl\n0.182450 0.446535 0.217870 Cl\n0.822541 0.938452 0.278180 Cl\n0.668121 0.054262 0.770775 Cl\n0.727686 0.327074 0.550270 Cl\n0.223570 0.185739 0.452149 Cl\n0.265646 0.829362 0.951522 Cl\n0.768717 0.673158 0.046794 Cl\n0.552165 0.716208 0.306903 Cl\n0.447463 0.220235 0.184622 Cl\n0.952423 0.262994 0.835358 Cl\n0.044857 0.767688 0.660164 Cl\n0.690818 0.444556 0.287442 Cl\n0.823041 0.549116 0.768485 Cl\n0.177205 0.042755 0.727270 Cl\n0.320098 0.958563 0.225386 Cl\n0.269256 0.677419 0.451151 Cl\n0.770520 0.828122 0.555419 Cl\n0.722308 0.189920 0.052638 Cl\n0.227221 0.324127 0.951621 Cl\n0.450125 0.266917 0.660456 Cl\n0.549661 0.772116 0.825336 Cl\n0.057859 0.714481 0.191225 Cl\n0.944558 0.220195 0.310908 Cl\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"Co",
"N",
"Cl"
],
"chemical_system": "Cl-Co-N-Tl",
"density": 2.909456933337076,
"density_atomic": 0.04379705616101124,
"volume": 1278.6247503514173,
"volume_molar": 13.750103974707313,
"formula_full": "Tl4 Co4 N24 Cl24",
"formula_reduced": "TlCo(NCl)6",
"formula_anonymous": "ABC6D6",
"energy": -242.708602,
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"updated_at": "2021-11-28T01:37:26.450000Z",
"spacegroup": 1
},
{
"id": "mp-1175715",
"created_at": "2022-09-04T14:46:20.005624Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.898919 0.000000 0.000000\n2.632442 5.883943 0.000000\n0.087463 0.141889 8.108947\nLi Mn Co O\n9 2 5 16\ndirect\n0.752450 0.501333 0.999332 Li\n0.133573 0.247773 0.244918 Li\n0.379060 0.755252 0.757294 Li\n0.994951 0.000204 0.499675 Li\n0.619847 0.243610 0.243544 Li\n0.247875 0.497841 0.000953 Li\n0.868047 0.752854 0.754506 Li\n0.505567 0.000131 0.499502 Li\n0.499667 0.000178 0.000175 Li\n0.000215 0.000236 0.000701 Mn\n0.749858 0.499951 0.498969 Mn\n0.377117 0.752891 0.247762 Co\n0.138331 0.241869 0.754226 Co\n0.861877 0.758097 0.247174 Co\n0.250697 0.499918 0.500614 Co\n0.626108 0.245360 0.751195 Co\n0.115811 0.243212 0.988059 O\n0.490771 0.983187 0.252348 O\n0.743478 0.487881 0.737265 O\n0.402081 0.720091 0.491937 O\n0.984534 0.994901 0.238827 O\n0.655896 0.230314 0.986349 O\n0.241087 0.489089 0.734046 O\n0.870103 0.738596 0.488843 O\n0.341952 0.769736 0.012976 O\n0.760909 0.507122 0.261781 O\n0.017004 0.003976 0.761900 O\n0.631150 0.262238 0.509532 O\n0.257131 0.515184 0.266473 O\n0.883778 0.757538 0.013483 O\n0.501719 0.020458 0.745964 O\n0.097356 0.278981 0.509677 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.265627456978563,
"density_atomic": 0.11369585364598638,
"volume": 281.4526561332489,
"volume_molar": 5.296710976594695,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10997405,
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"band_gap": 0.7509000000000001,
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{
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}