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{
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"formula_full": "Cs16 Er8 Si32 O80 F8",
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{
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{
"id": "mp-1198923",
"created_at": "2022-09-04T14:48:15.117554Z",
"structure_string": "Cd32 As16 H16 O80\n1.0\n14.398571 0.000000 0.000000\n0.000000 10.857669 0.000000\n0.000000 4.217535 12.641284\nCd As H O\n32 16 16 80\ndirect\n0.019103 0.811180 0.690560 Cd\n0.519103 0.188820 0.809440 Cd\n0.980897 0.188820 0.309440 Cd\n0.480897 0.811180 0.190560 Cd\n0.504759 0.789787 0.698581 Cd\n0.004759 0.210213 0.801419 Cd\n0.495241 0.210213 0.301419 Cd\n0.995241 0.789787 0.198581 Cd\n0.748175 0.704995 0.801135 Cd\n0.248175 0.295005 0.698865 Cd\n0.251825 0.295005 0.198865 Cd\n0.751825 0.704995 0.301135 Cd\n0.233339 0.693700 0.814798 Cd\n0.733339 0.306300 0.685202 Cd\n0.766661 0.306300 0.185202 Cd\n0.266661 0.693700 0.314798 Cd\n0.428183 0.533607 0.598650 Cd\n0.928183 0.466393 0.901350 Cd\n0.571817 0.466393 0.401350 Cd\n0.071817 0.533607 0.098650 Cd\n0.923089 0.556019 0.582924 Cd\n0.423089 0.443981 0.917076 Cd\n0.076911 0.443981 0.417076 Cd\n0.576911 0.556019 0.082924 Cd\n0.824712 0.965283 0.890074 Cd\n0.324712 0.034717 0.609926 Cd\n0.175288 0.034717 0.109926 Cd\n0.675288 0.965283 0.390074 Cd\n0.324289 0.951515 0.925937 Cd\n0.824289 0.048485 0.574063 Cd\n0.675711 0.048485 0.074063 Cd\n0.175711 0.951515 0.425937 Cd\n0.675052 0.621539 0.575970 As\n0.175052 0.378461 0.924030 As\n0.324948 0.378461 0.424030 As\n0.824948 0.621539 0.075970 As\n0.173353 0.617120 0.575888 As\n0.673353 0.382880 0.924112 As\n0.826647 0.382880 0.424112 As\n0.326647 0.617120 0.075888 As\n0.078440 0.885160 0.925753 As\n0.578440 0.114840 0.574247 As\n0.921560 0.114840 0.074247 As\n0.421560 0.885160 0.425753 As\n0.574273 0.879060 0.924209 As\n0.074273 0.120940 0.575791 As\n0.425727 0.120940 0.075791 As\n0.925727 0.879060 0.424209 As\n0.533247 0.540918 0.760642 H\n0.033247 0.459082 0.739358 H\n0.466753 0.459082 0.239358 H\n0.966753 0.540918 0.260642 H\n0.336374 0.783155 0.643245 H\n0.836374 0.216845 0.856755 H\n0.663626 0.216845 0.356755 H\n0.163626 0.783155 0.143245 H\n0.715300 0.955056 0.728946 H\n0.215300 0.044944 0.771054 H\n0.284700 0.044944 0.271054 H\n0.784700 0.955056 0.228946 H\n0.916256 0.720214 0.862270 H\n0.416256 0.279786 0.637730 H\n0.083744 0.279786 0.137730 H\n0.583744 0.720214 0.362270 H\n0.081383 0.530557 0.550073 O\n0.581383 0.469443 0.949927 O\n0.918617 0.469443 0.449927 O\n0.418617 0.530557 0.050073 O\n0.588271 0.519520 0.559040 O\n0.088271 0.480480 0.940960 O\n0.411729 0.480480 0.440960 O\n0.911729 0.519520 0.059040 O\n0.661697 0.987432 0.926997 O\n0.161697 0.012568 0.573003 O\n0.338303 0.012568 0.073003 O\n0.838303 0.987432 0.426997 O\n0.166641 0.974131 0.957456 O\n0.666641 0.025869 0.542544 O\n0.833359 0.025869 0.042544 O\n0.333359 0.974131 0.457456 O\n0.454755 0.757468 0.534147 O\n0.954755 0.242532 0.965853 O\n0.545245 0.242532 0.465853 O\n0.045245 0.757468 0.034147 O\n0.944310 0.770570 0.549468 O\n0.444310 0.229430 0.950532 O\n0.055690 0.229430 0.450532 O\n0.555690 0.770570 0.049468 O\n0.798011 0.742234 0.960176 O\n0.298011 0.257766 0.539824 O\n0.201989 0.257766 0.039824 O\n0.701989 0.742234 0.460176 O\n0.295008 0.738463 0.961447 O\n0.795008 0.261537 0.538553 O\n0.704992 0.261537 0.038553 O\n0.204992 0.738463 0.461447 O\n0.647396 0.689260 0.673134 O\n0.147396 0.310740 0.826866 O\n0.352604 0.310740 0.326866 O\n0.852604 0.689260 0.173134 O\n0.140435 0.681396 0.673819 O\n0.640435 0.318604 0.826181 O\n0.859565 0.318604 0.326181 O\n0.359565 0.681396 0.173819 O\n0.116294 0.831886 0.822574 O\n0.616294 0.168114 0.677426 O\n0.883706 0.168114 0.177426 O\n0.383706 0.831886 0.322574 O\n0.598733 0.795163 0.837681 O\n0.098733 0.204837 0.662319 O\n0.401267 0.204837 0.162319 O\n0.901267 0.795163 0.337681 O\n0.770440 0.520312 0.619853 O\n0.270440 0.479688 0.880147 O\n0.229560 0.479688 0.380147 O\n0.729560 0.520312 0.119853 O\n0.266642 0.515327 0.619575 O\n0.766642 0.484673 0.880425 O\n0.733358 0.484673 0.380425 O\n0.233358 0.515327 0.119575 O\n0.476927 0.975844 0.882485 O\n0.976927 0.024156 0.617515 O\n0.523073 0.024156 0.117515 O\n0.023073 0.975844 0.382485 O\n0.985843 0.987508 0.876983 O\n0.485843 0.012492 0.623017 O\n0.014157 0.012492 0.123017 O\n0.514157 0.987508 0.376983 O\n0.468213 0.567886 0.755259 O\n0.968213 0.432114 0.744741 O\n0.531787 0.432114 0.244741 O\n0.031787 0.567886 0.255259 O\n0.341676 0.813729 0.704553 O\n0.841676 0.186271 0.795447 O\n0.658324 0.186271 0.295447 O\n0.158324 0.813729 0.204553 O\n0.779795 0.925455 0.736711 O\n0.279795 0.074545 0.763289 O\n0.220205 0.074545 0.263289 O\n0.720205 0.925455 0.236711 O\n0.913983 0.686603 0.802307 O\n0.413983 0.313397 0.697693 O\n0.086017 0.313397 0.197693 O\n0.586017 0.686603 0.302307 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Cd",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-H-O",
"density": 5.118705556397131,
"density_atomic": 0.07286438666906843,
"volume": 1976.274097440928,
"volume_molar": 8.264861663285572,
"formula_full": "Cd32 As16 H16 O80",
"formula_reduced": "Cd2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -783.98212747,
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"formation_energy": null,
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"energy_uncorrected": -729.02212747,
"band_gap": 1.5943,
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"is_magnetic": false,
"total_magnetization": 0.0025128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.467000Z",
"spacegroup": 14
},
{
"id": "mp-1076540",
"created_at": "2022-09-04T14:39:10.497379Z",
"structure_string": "K12 Na20 V4 Mo28 O80\n1.0\n0.010670 0.049284 11.434380\n11.731429 -0.014608 0.011101\n-5.890868 15.113489 -5.654259\nK Na V Mo O\n12 20 4 28 80\ndirect\n0.305193 0.065747 0.109623 K\n0.305384 0.563807 0.110588 K\n0.802882 0.064930 0.109650 K\n0.802536 0.564885 0.109577 K\n0.200921 0.933677 0.395220 K\n0.191219 0.922910 0.879031 K\n0.688624 0.427930 0.879257 K\n0.055683 0.295690 0.110782 K\n0.051671 0.793231 0.108136 K\n0.555680 0.294463 0.110043 K\n0.554741 0.795173 0.108540 K\n0.942729 0.702353 0.879691 K\n0.297464 0.071850 0.607979 Na\n0.308023 0.569364 0.609914 Na\n0.802107 0.067671 0.604113 Na\n0.809044 0.567685 0.603537 Na\n0.199845 0.437213 0.405214 Na\n0.198961 0.430593 0.888402 Na\n0.698286 0.436374 0.403692 Na\n0.699476 0.935243 0.402537 Na\n0.697521 0.929606 0.892567 Na\n0.057674 0.289682 0.607885 Na\n0.057167 0.784258 0.605696 Na\n0.553083 0.289430 0.604461 Na\n0.550253 0.783071 0.603788 Na\n0.448861 0.217756 0.404164 Na\n0.441925 0.211100 0.890954 Na\n0.447891 0.717732 0.403757 Na\n0.449074 0.708145 0.888568 Na\n0.949874 0.218009 0.404067 Na\n0.945513 0.212126 0.892734 Na\n0.949362 0.716705 0.403574 Na\n0.105878 0.579553 0.742531 V\n0.595992 0.588590 0.744182 V\n0.350935 0.411914 0.747638 V\n0.348542 0.909391 0.744030 V\n0.003628 0.998005 0.994131 Mo\n0.011530 0.001514 0.503277 Mo\n0.003002 0.494733 0.993246 Mo\n0.013222 0.500654 0.503352 Mo\n0.499920 0.994694 0.989616 Mo\n0.512937 0.002684 0.503709 Mo\n0.500581 0.495632 0.992148 Mo\n0.512682 0.501465 0.504369 Mo\n0.253299 0.248007 0.993283 Mo\n0.262458 0.254740 0.505690 Mo\n0.252076 0.743822 0.991661 Mo\n0.262983 0.751649 0.505153 Mo\n0.752283 0.245037 0.991853 Mo\n0.762722 0.249808 0.500935 Mo\n0.750952 0.746900 0.992271 Mo\n0.762925 0.751213 0.502461 Mo\n0.097246 0.103711 0.258147 Mo\n0.095055 0.089165 0.745872 Mo\n0.097022 0.591841 0.257500 Mo\n0.599606 0.100638 0.257811 Mo\n0.588720 0.083269 0.743818 Mo\n0.598066 0.598035 0.258405 Mo\n0.350021 0.410750 0.260486 Mo\n0.353076 0.910475 0.253859 Mo\n0.847909 0.409967 0.259529 Mo\n0.850012 0.407253 0.741286 Mo\n0.845988 0.911477 0.258869 Mo\n0.837247 0.910088 0.743696 Mo\n0.126813 0.124805 0.489378 O\n0.120831 0.119582 0.981740 O\n0.128553 0.618552 0.487851 O\n0.123358 0.612158 0.981409 O\n0.626536 0.117664 0.482208 O\n0.618353 0.110839 0.973923 O\n0.628181 0.620089 0.486934 O\n0.618524 0.619000 0.981907 O\n0.132361 0.376150 0.003211 O\n0.147021 0.387176 0.521917 O\n0.133263 0.876319 0.006273 O\n0.144238 0.883084 0.521183 O\n0.629222 0.372852 0.001725 O\n0.647647 0.386346 0.522674 O\n0.628527 0.874661 0.998167 O\n0.646563 0.886395 0.521735 O\n0.382037 0.122858 0.491918 O\n0.372900 0.117285 0.980719 O\n0.379448 0.617682 0.489152 O\n0.369253 0.612172 0.976366 O\n0.875318 0.113246 0.480950 O\n0.871052 0.114889 0.979506 O\n0.877272 0.615848 0.483939 O\n0.871037 0.615355 0.983107 O\n0.382133 0.378112 0.003405 O\n0.396392 0.387208 0.522112 O\n0.381449 0.873354 0.000555 O\n0.399287 0.888380 0.525947 O\n0.883955 0.376443 0.005210 O\n0.895865 0.384234 0.519514 O\n0.878591 0.878965 0.002180 O\n0.896151 0.886762 0.522632 O\n0.073615 0.090515 0.138433 O\n0.088096 0.113318 0.639832 O\n0.076599 0.588073 0.141342 O\n0.090294 0.604631 0.643081 O\n0.576263 0.085002 0.137785 O\n0.590452 0.113982 0.642320 O\n0.574689 0.586746 0.139411 O\n0.577522 0.610661 0.643787 O\n0.459480 0.389284 0.364970 O\n0.431475 0.397044 0.851395 O\n0.450767 0.890470 0.362787 O\n0.428237 0.896499 0.848619 O\n0.959108 0.388662 0.363439 O\n0.939344 0.392385 0.852473 O\n0.950857 0.887093 0.362976 O\n0.942415 0.904206 0.854238 O\n0.328344 0.304581 0.141153 O\n0.333284 0.291974 0.645632 O\n0.332383 0.797648 0.137598 O\n0.337490 0.787599 0.644037 O\n0.825300 0.302173 0.140615 O\n0.840086 0.272297 0.637411 O\n0.824067 0.804953 0.139495 O\n0.839435 0.779105 0.641351 O\n0.207243 0.224129 0.365506 O\n0.195982 0.212853 0.854348 O\n0.212450 0.708054 0.365121 O\n0.182049 0.690821 0.850144 O\n0.709057 0.226415 0.361822 O\n0.698537 0.199720 0.852664 O\n0.707332 0.724664 0.362868 O\n0.680549 0.700942 0.850321 O\n0.440171 0.070353 0.269421 O\n0.419189 0.057272 0.746781 O\n0.438297 0.567147 0.269947 O\n0.436284 0.550426 0.747822 O\n0.939638 0.066363 0.269428 O\n0.924798 0.061340 0.747005 O\n0.936217 0.566042 0.268628 O\n0.939806 0.543879 0.732519 O\n0.188374 0.447598 0.270353 O\n0.186525 0.440194 0.744650 O\n0.190118 0.956523 0.253244 O\n0.183153 0.939487 0.733969 O\n0.687212 0.452177 0.269720 O\n0.678987 0.448011 0.733497 O\n0.685024 0.952658 0.268069 O\n0.666096 0.930481 0.745964 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.171752939609136,
"density_atomic": 0.07094893116957583,
"volume": 2029.6288841310943,
"volume_molar": 8.487993632499432,
"formula_full": "K12 Na20 V4 Mo28 O80",
"formula_reduced": "K3Na5VMo7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1052.95490534,
"energy_per_atom": -7.31218684263889,
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"band_gap": 0.0025000000000003,
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"updated_at": "2021-11-28T01:34:39.930000Z",
"spacegroup": 1
},
{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
"structure_string": "Si48 O96\n1.0\n-10.266919 10.266919 10.266919\n10.266919 -10.266919 10.266919\n10.266919 10.266919 -10.266919\nSi O\n48 96\ndirect\n0.652487 0.896189 0.401597 Si\n0.749110 0.347513 0.243702 Si\n0.243702 0.347513 0.749110 Si\n0.103811 0.347513 0.598403 Si\n0.756298 0.505409 0.103811 Si\n0.494591 0.243702 0.896189 Si\n0.505409 0.103811 0.756298 Si\n0.505409 0.401597 0.749110 Si\n0.401597 0.505409 0.749110 Si\n0.505409 0.756298 0.103811 Si\n0.749110 0.505409 0.401597 Si\n0.505409 0.749110 0.401597 Si\n0.598403 0.494591 0.250890 Si\n0.250890 0.494591 0.598403 Si\n0.347513 0.598403 0.103811 Si\n0.347513 0.749110 0.243702 Si\n0.103811 0.505409 0.756298 Si\n0.598403 0.103811 0.347513 Si\n0.896189 0.401597 0.652487 Si\n0.347513 0.103811 0.598403 Si\n0.896189 0.243702 0.494591 Si\n0.749110 0.243702 0.347513 Si\n0.896189 0.652487 0.401597 Si\n0.652487 0.250890 0.756298 Si\n0.243702 0.749110 0.347513 Si\n0.401597 0.749110 0.505409 Si\n0.401597 0.652487 0.896189 Si\n0.250890 0.652487 0.756298 Si\n0.347513 0.243702 0.749110 Si\n0.401597 0.896189 0.652487 Si\n0.243702 0.896189 0.494591 Si\n0.494591 0.896189 0.243702 Si\n0.896189 0.494591 0.243702 Si\n0.494591 0.598403 0.250890 Si\n0.756298 0.652487 0.250890 Si\n0.250890 0.598403 0.494591 Si\n0.749110 0.401597 0.505409 Si\n0.598403 0.250890 0.494591 Si\n0.250890 0.756298 0.652487 Si\n0.243702 0.494591 0.896189 Si\n0.494591 0.250890 0.598403 Si\n0.652487 0.401597 0.896189 Si\n0.756298 0.250890 0.652487 Si\n0.756298 0.103811 0.505409 Si\n0.598403 0.347513 0.103811 Si\n0.103811 0.598403 0.347513 Si\n0.652487 0.756298 0.250890 Si\n0.103811 0.756298 0.505409 Si\n0.514323 0.245677 0.514323 O\n0.835287 0.393214 0.228501 O\n0.755886 0.327795 0.428091 O\n0.349160 0.849160 0.698321 O\n0.428091 0.100296 0.672205 O\n0.571909 0.244114 0.672205 O\n0.327795 0.571909 0.899704 O\n0.164713 0.557927 0.393214 O\n0.500000 0.650840 0.349160 O\n0.244114 0.672205 0.571909 O\n0.349160 0.698321 0.849160 O\n0.500000 0.150840 0.849160 O\n0.268646 0.754323 0.268646 O\n0.835287 0.228501 0.393214 O\n0.000000 0.514323 0.268646 O\n0.731354 0.731354 0.245677 O\n0.571909 0.899704 0.327795 O\n0.442073 0.835287 0.606786 O\n0.500000 0.849160 0.150840 O\n0.327795 0.755886 0.428091 O\n0.731354 0.485677 0.000000 O\n0.349160 0.650840 0.500000 O\n0.393214 0.557927 0.164713 O\n0.228501 0.835287 0.393214 O\n0.899704 0.571909 0.327795 O\n0.268646 0.000000 0.514323 O\n0.835287 0.442073 0.606786 O\n0.428091 0.755886 0.327795 O\n0.849160 0.349160 0.698321 O\n0.849160 0.150840 0.500000 O\n0.244114 0.571909 0.672205 O\n0.485677 0.485677 0.754323 O\n0.849160 0.698321 0.349160 O\n0.100296 0.428091 0.672205 O\n0.349160 0.500000 0.650840 O\n0.268646 0.268646 0.754323 O\n0.650840 0.150840 0.301679 O\n0.835287 0.606786 0.442073 O\n0.428091 0.327795 0.755886 O\n0.754323 0.485677 0.485677 O\n0.000000 0.268646 0.514323 O\n0.606786 0.442073 0.835287 O\n0.606786 0.771499 0.164713 O\n0.672205 0.428091 0.100296 O\n0.771499 0.164713 0.606786 O\n0.500000 0.349160 0.650840 O\n0.268646 0.514323 0.000000 O\n0.100296 0.672205 0.428091 O\n0.514323 0.268646 0.000000 O\n0.485677 0.754323 0.485677 O\n0.698321 0.349160 0.849160 O\n0.606786 0.164713 0.771499 O\n0.771499 0.606786 0.164713 O\n0.150840 0.500000 0.849160 O\n0.557927 0.164713 0.393214 O\n0.485677 0.731354 0.000000 O\n0.393214 0.835287 0.228501 O\n0.650840 0.500000 0.349160 O\n0.571909 0.672205 0.244114 O\n0.150840 0.301679 0.650840 O\n0.442073 0.606786 0.835287 O\n0.301679 0.150840 0.650840 O\n0.514323 0.514323 0.245677 O\n0.301679 0.650840 0.150840 O\n0.571909 0.327795 0.899704 O\n0.327795 0.899704 0.571909 O\n0.164713 0.771499 0.606786 O\n0.164713 0.393214 0.557927 O\n0.731354 0.245677 0.731354 O\n0.849160 0.500000 0.150840 O\n0.606786 0.835287 0.442073 O\n0.393214 0.164713 0.557927 O\n0.731354 0.000000 0.485677 O\n0.557927 0.393214 0.164713 O\n0.672205 0.244114 0.571909 O\n0.755886 0.428091 0.327795 O\n0.428091 0.672205 0.100296 O\n0.698321 0.849160 0.349160 O\n0.327795 0.428091 0.755886 O\n0.650840 0.349160 0.500000 O\n0.000000 0.731354 0.485677 O\n0.245677 0.731354 0.731354 O\n0.164713 0.606786 0.771499 O\n0.754323 0.268646 0.268646 O\n0.000000 0.485677 0.731354 O\n0.393214 0.228501 0.835287 O\n0.899704 0.327795 0.571909 O\n0.672205 0.100296 0.428091 O\n0.650840 0.301679 0.150840 O\n0.228501 0.393214 0.835287 O\n0.150840 0.849160 0.500000 O\n0.245677 0.514323 0.514323 O\n0.485677 0.000000 0.731354 O\n0.150840 0.650840 0.301679 O\n0.514323 0.000000 0.268646 O\n0.672205 0.571909 0.244114 O\n",
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"elements": [
"Si",
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],
"chemical_system": "O-Si",
"density": 1.1062949814317262,
"density_atomic": 0.033264583772628344,
"volume": 4328.928357687431,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:38:46.694000Z",
"spacegroup": 229
},
{
"id": "mp-1202706",
"created_at": "2022-09-04T14:39:05.177297Z",
"structure_string": "Mn4 H48 N32 O60\n1.0\n12.750017 0.000000 0.000000\n0.000000 8.209172 0.000000\n0.000000 0.000000 14.964553\nMn H N O\n4 48 32 60\ndirect\n0.431971 0.512096 0.287828 Mn\n0.568029 0.487904 0.787828 Mn\n0.068029 0.512096 0.787828 Mn\n0.931971 0.487904 0.287828 Mn\n0.435115 0.882573 0.761505 H\n0.564885 0.117427 0.261505 H\n0.064885 0.882573 0.261505 H\n0.935115 0.117427 0.761505 H\n0.427933 0.981552 0.861290 H\n0.572067 0.018448 0.361290 H\n0.072067 0.981552 0.361290 H\n0.927933 0.018448 0.861290 H\n0.448066 0.084517 0.763126 H\n0.551934 0.915483 0.263126 H\n0.051934 0.084517 0.263126 H\n0.948066 0.915483 0.763126 H\n0.542463 0.965304 0.806948 H\n0.457537 0.034696 0.306948 H\n0.957537 0.965304 0.306948 H\n0.042463 0.034696 0.806948 H\n0.334271 0.314579 0.061805 H\n0.665729 0.685421 0.561805 H\n0.165729 0.314579 0.561805 H\n0.834271 0.685421 0.061805 H\n0.296541 0.199240 0.149625 H\n0.703459 0.800760 0.649625 H\n0.203459 0.199240 0.649625 H\n0.796541 0.800760 0.149625 H\n0.336878 0.109650 0.052136 H\n0.663122 0.890350 0.552136 H\n0.163122 0.109650 0.552136 H\n0.836878 0.890350 0.052136 H\n0.220646 0.213325 0.057440 H\n0.779354 0.786675 0.557440 H\n0.279354 0.213325 0.557440 H\n0.720646 0.786675 0.057440 H\n0.821468 0.162080 0.462500 H\n0.178532 0.837920 0.962500 H\n0.678532 0.162080 0.962500 H\n0.321468 0.837920 0.462500 H\n0.850429 0.343997 0.510252 H\n0.149571 0.656003 0.010252 H\n0.649571 0.343997 0.010252 H\n0.350429 0.656003 0.510252 H\n0.791666 0.198852 0.571075 H\n0.208334 0.801148 0.071075 H\n0.708334 0.198852 0.071075 H\n0.291666 0.801148 0.571075 H\n0.724793 0.297847 0.490237 H\n0.275207 0.702153 0.990237 H\n0.775207 0.297847 0.990237 H\n0.224793 0.702153 0.490237 H\n0.462868 0.979122 0.797983 N\n0.537132 0.020878 0.297983 N\n0.037132 0.979122 0.297983 N\n0.962868 0.020878 0.797983 N\n0.296589 0.208163 0.080675 N\n0.703411 0.791837 0.580675 N\n0.203411 0.208163 0.580675 N\n0.796589 0.791837 0.080675 N\n0.797127 0.249185 0.507433 N\n0.202873 0.750815 0.007433 N\n0.702873 0.249185 0.007433 N\n0.297127 0.750815 0.507433 N\n0.288956 0.282415 0.338144 N\n0.711044 0.717585 0.838144 N\n0.211044 0.282415 0.838144 N\n0.788956 0.717585 0.338144 N\n0.567013 0.539401 0.150157 N\n0.432987 0.460599 0.650157 N\n0.932987 0.539401 0.650157 N\n0.067013 0.460599 0.150157 N\n0.562667 0.491266 0.430218 N\n0.437333 0.508734 0.930218 N\n0.937333 0.491266 0.930218 N\n0.062667 0.508734 0.430218 N\n0.299439 0.751787 0.225960 N\n0.700561 0.248213 0.725960 N\n0.200561 0.751787 0.725960 N\n0.799439 0.248213 0.225960 N\n0.504638 0.965671 0.021561 N\n0.495362 0.034329 0.521561 N\n0.995362 0.965671 0.521561 N\n0.004638 0.034329 0.021561 N\n0.303460 0.419085 0.377810 O\n0.696540 0.580915 0.877810 O\n0.196540 0.419085 0.877810 O\n0.803460 0.580915 0.377810 O\n0.348639 0.255716 0.269358 O\n0.651361 0.744284 0.769358 O\n0.151361 0.255716 0.769358 O\n0.848639 0.744284 0.269358 O\n0.223447 0.183059 0.363694 O\n0.776553 0.816941 0.863694 O\n0.276553 0.183059 0.863694 O\n0.723447 0.816941 0.363694 O\n0.556581 0.653182 0.208541 O\n0.443419 0.346818 0.708541 O\n0.943419 0.653182 0.708541 O\n0.056581 0.346818 0.208541 O\n0.517695 0.406473 0.165103 O\n0.482305 0.593527 0.665103 O\n0.982305 0.406473 0.665103 O\n0.017695 0.593527 0.165103 O\n0.622052 0.558067 0.082231 O\n0.377948 0.441933 0.582231 O\n0.877948 0.558067 0.582231 O\n0.122052 0.441933 0.082231 O\n0.560481 0.382053 0.369320 O\n0.439519 0.617947 0.869320 O\n0.939519 0.382053 0.869320 O\n0.060481 0.617947 0.369320 O\n0.502970 0.614922 0.419885 O\n0.497030 0.385078 0.919885 O\n0.997030 0.614922 0.919885 O\n0.002970 0.385078 0.419885 O\n0.620884 0.477165 0.497013 O\n0.379116 0.522835 0.997013 O\n0.879116 0.477165 0.997013 O\n0.120884 0.522835 0.497013 O\n0.350768 0.778449 0.297637 O\n0.649232 0.221551 0.797637 O\n0.149232 0.778449 0.797637 O\n0.850768 0.221551 0.297637 O\n0.310270 0.612209 0.189114 O\n0.689730 0.387791 0.689114 O\n0.189730 0.612209 0.689114 O\n0.810270 0.387791 0.189114 O\n0.240694 0.857869 0.192103 O\n0.759306 0.142131 0.692103 O\n0.259306 0.857869 0.692103 O\n0.740694 0.142131 0.192103 O\n0.514014 0.995489 0.103320 O\n0.485986 0.004511 0.603320 O\n0.985986 0.995489 0.603320 O\n0.014014 0.004511 0.103320 O\n0.412432 0.968869 0.985511 O\n0.587568 0.031131 0.485511 O\n0.087568 0.968869 0.485511 O\n0.912432 0.031131 0.985511 O\n0.583510 0.934845 0.972982 O\n0.416490 0.065155 0.472982 O\n0.916490 0.934845 0.472982 O\n0.083510 0.065155 0.972982 O\n",
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O",
"density": 1.7771742252768654,
"density_atomic": 0.09193663931617278,
"volume": 1566.2961042635004,
"volume_molar": 6.550316397023914,
"formula_full": "Mn4 H48 N32 O60",
"formula_reduced": "MnH12N8O15",
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"energy": -885.51137395,
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"updated_at": "2021-11-28T01:34:32.889000Z",
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},
{
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"created_at": "2022-09-04T14:39:09.316822Z",
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"updated_at": "2021-11-28T01:34:33.686000Z",
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{
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{
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"structure_string": "Sr4 Ca28 Fe4 Co28 O80\n1.0\n-0.093216 0.004052 10.650337\n11.132184 0.004483 -0.096317\n-5.513554 15.228626 -5.271916\nSr Ca Fe Co O\n4 28 4 28 80\ndirect\n0.306551 0.563275 0.608882 Sr\n0.056996 0.294220 0.610096 Sr\n0.559540 0.295529 0.610059 Sr\n0.449570 0.199801 0.890159 Sr\n0.304778 0.065741 0.110323 Ca\n0.305678 0.063102 0.604102 Ca\n0.306366 0.567350 0.110995 Ca\n0.803127 0.066497 0.109490 Ca\n0.803808 0.063566 0.607610 Ca\n0.808154 0.566249 0.110613 Ca\n0.803677 0.567812 0.607490 Ca\n0.194851 0.431354 0.388149 Ca\n0.198443 0.434315 0.897007 Ca\n0.197313 0.931557 0.388979 Ca\n0.195329 0.936605 0.892811 Ca\n0.695258 0.432602 0.388996 Ca\n0.701364 0.433059 0.896616 Ca\n0.695578 0.934048 0.390134 Ca\n0.695380 0.938886 0.892566 Ca\n0.053618 0.295621 0.109383 Ca\n0.056399 0.793291 0.109691 Ca\n0.053348 0.793626 0.607797 Ca\n0.558113 0.291296 0.110320 Ca\n0.556655 0.792490 0.110913 Ca\n0.554915 0.795370 0.607804 Ca\n0.445825 0.205435 0.388678 Ca\n0.446585 0.707598 0.390093 Ca\n0.448543 0.714651 0.896050 Ca\n0.943046 0.204426 0.388082 Ca\n0.946583 0.207043 0.891335 Ca\n0.945236 0.704825 0.389760 Ca\n0.944597 0.711103 0.892948 Ca\n0.103106 0.595517 0.752807 Fe\n0.614226 0.597122 0.754640 Fe\n0.359640 0.412224 0.754849 Fe\n0.354893 0.907924 0.747722 Fe\n0.005169 0.002428 0.002126 Co\n0.003285 0.995850 0.496132 Co\n0.006613 0.501603 0.001733 Co\n0.001355 0.498828 0.495557 Co\n0.506352 0.999654 0.003340 Co\n0.504764 0.997990 0.496505 Co\n0.507975 0.499918 0.001819 Co\n0.504195 0.499445 0.495853 Co\n0.256238 0.251519 0.004165 Co\n0.251925 0.245299 0.494001 Co\n0.255313 0.751178 0.000567 Co\n0.255164 0.749036 0.497735 Co\n0.757913 0.251169 0.003295 Co\n0.752307 0.247510 0.494777 Co\n0.756659 0.752130 0.001334 Co\n0.753618 0.749259 0.497900 Co\n0.107725 0.093156 0.248430 Co\n0.104320 0.091695 0.750043 Co\n0.109371 0.594995 0.250232 Co\n0.608421 0.093047 0.250174 Co\n0.612811 0.091306 0.748539 Co\n0.608895 0.594052 0.249709 Co\n0.356626 0.406375 0.249145 Co\n0.357696 0.904816 0.249461 Co\n0.857190 0.405628 0.249503 Co\n0.860067 0.404888 0.753083 Co\n0.857456 0.904710 0.249559 Co\n0.857663 0.903912 0.750149 Co\n0.119964 0.111468 0.485413 O\n0.124771 0.127647 0.990076 O\n0.117591 0.614383 0.484096 O\n0.126840 0.625887 0.989314 O\n0.622222 0.116965 0.482319 O\n0.626795 0.119089 0.993188 O\n0.620112 0.616912 0.486670 O\n0.629651 0.626625 0.990836 O\n0.136876 0.388761 0.016869 O\n0.132675 0.368556 0.502888 O\n0.133160 0.887306 0.014357 O\n0.137048 0.872781 0.510489 O\n0.637764 0.386861 0.017403 O\n0.638988 0.377618 0.507522 O\n0.633709 0.884102 0.016966 O\n0.638159 0.874290 0.510426 O\n0.368154 0.118994 0.484290 O\n0.373105 0.109451 0.991615 O\n0.368760 0.620250 0.481853 O\n0.377428 0.611911 0.988967 O\n0.868251 0.118762 0.485082 O\n0.876336 0.114154 0.988422 O\n0.867627 0.621817 0.485260 O\n0.876975 0.614708 0.986627 O\n0.383289 0.377696 0.013672 O\n0.384650 0.382992 0.503122 O\n0.385497 0.877760 0.014879 O\n0.384634 0.882645 0.510153 O\n0.887477 0.384558 0.013610 O\n0.883573 0.386468 0.507680 O\n0.885281 0.881585 0.015927 O\n0.887160 0.883380 0.509344 O\n0.088008 0.106427 0.142500 O\n0.085506 0.090348 0.640257 O\n0.088110 0.605803 0.143503 O\n0.079438 0.600383 0.639317 O\n0.587830 0.104105 0.143964 O\n0.590807 0.091150 0.638631 O\n0.588725 0.603885 0.142650 O\n0.587102 0.599841 0.639872 O\n0.445702 0.398035 0.356578 O\n0.454707 0.400733 0.862712 O\n0.445350 0.897099 0.357194 O\n0.447986 0.898999 0.858431 O\n0.942506 0.397053 0.357573 O\n0.950676 0.396156 0.858893 O\n0.943971 0.895634 0.357795 O\n0.946563 0.898295 0.857940 O\n0.335935 0.288745 0.141174 O\n0.330656 0.291874 0.642303 O\n0.335622 0.788953 0.141089 O\n0.335320 0.790970 0.636471 O\n0.837956 0.289869 0.142333 O\n0.831218 0.289719 0.644968 O\n0.838013 0.788824 0.141656 O\n0.836645 0.790351 0.641624 O\n0.195059 0.209215 0.355439 O\n0.187658 0.208843 0.859208 O\n0.195528 0.711304 0.357538 O\n0.197428 0.718263 0.862772 O\n0.695868 0.211373 0.356193 O\n0.695066 0.206405 0.858011 O\n0.693490 0.710735 0.357094 O\n0.703240 0.721390 0.864524 O\n0.425026 0.067275 0.249614 O\n0.425406 0.063789 0.741675 O\n0.425298 0.568131 0.249600 O\n0.433812 0.574422 0.758527 O\n0.924960 0.066637 0.249281 O\n0.921308 0.068407 0.749673 O\n0.926478 0.567993 0.250291 O\n0.920854 0.570974 0.750959 O\n0.174831 0.432945 0.249295 O\n0.180625 0.441260 0.759439 O\n0.175278 0.931887 0.249069 O\n0.174207 0.929928 0.750767 O\n0.675177 0.432244 0.249288 O\n0.681891 0.440095 0.759858 O\n0.675704 0.931704 0.250057 O\n0.674760 0.928618 0.750249 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.253763943438467,
"density_atomic": 0.07973874089423094,
"volume": 1805.8975898679926,
"volume_molar": 7.552339919673473,
"formula_full": "Sr4 Ca28 Fe4 Co28 O80",
"formula_reduced": "SrCa7FeCo7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1006.38119897,
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"formation_energy": null,
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"energy_uncorrected": -896.5331989700001,
"band_gap": 0.0,
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"total_magnetization": 113.9802991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.685000Z",
"spacegroup": 1
},
{
"id": "mp-1076695",
"created_at": "2022-09-04T14:42:03.949209Z",
"structure_string": "Sr28 Ca4 Ti32 O80\n1.0\n-0.006286 -0.019905 11.257465\n11.232570 0.001312 -0.006349\n-5.612366 15.722474 -5.653885\nSr Ca Ti O\n28 4 32 80\ndirect\n0.307402 0.059486 0.619832 Sr\n0.305865 0.558789 0.619058 Sr\n0.806956 0.057542 0.618245 Sr\n0.804757 0.563342 0.116853 Sr\n0.806401 0.559382 0.619132 Sr\n0.189558 0.439215 0.384781 Sr\n0.186353 0.440529 0.880451 Sr\n0.192355 0.939984 0.387896 Sr\n0.187034 0.940423 0.879579 Sr\n0.691706 0.440645 0.386909 Sr\n0.688641 0.440688 0.882368 Sr\n0.688670 0.936986 0.384769 Sr\n0.688377 0.939492 0.880426 Sr\n0.059042 0.303967 0.116459 Sr\n0.055659 0.309366 0.618960 Sr\n0.055704 0.808883 0.617851 Sr\n0.558164 0.303283 0.113277 Sr\n0.556174 0.310627 0.620498 Sr\n0.557396 0.802530 0.115331 Sr\n0.556813 0.808937 0.618945 Sr\n0.443362 0.197323 0.388277 Sr\n0.437626 0.188980 0.881034 Sr\n0.439333 0.698559 0.385458 Sr\n0.437979 0.689967 0.881478 Sr\n0.937712 0.192591 0.385390 Sr\n0.937996 0.189341 0.882180 Sr\n0.939271 0.695906 0.383263 Sr\n0.935762 0.687730 0.879659 Sr\n0.304750 0.059735 0.102746 Ca\n0.308095 0.563379 0.104911 Ca\n0.800793 0.057829 0.104935 Ca\n0.059333 0.791131 0.104334 Ca\n0.001244 0.998531 0.001920 Ti\n0.998100 0.000725 0.500283 Ti\n0.999588 0.499339 0.001348 Ti\n0.997415 0.499496 0.499858 Ti\n0.499611 0.998816 0.999906 Ti\n0.498577 0.002287 0.501750 Ti\n0.498608 0.498134 0.999899 Ti\n0.497748 0.501333 0.501102 Ti\n0.248915 0.251047 0.999673 Ti\n0.248092 0.249524 0.501471 Ti\n0.248639 0.750825 0.999401 Ti\n0.247770 0.749383 0.500489 Ti\n0.749873 0.248996 0.999738 Ti\n0.746930 0.249527 0.501351 Ti\n0.750855 0.751695 0.001666 Ti\n0.746965 0.748523 0.499990 Ti\n0.107144 0.096597 0.245548 Ti\n0.116699 0.117655 0.750776 Ti\n0.115835 0.612348 0.248587 Ti\n0.124713 0.617339 0.750192 Ti\n0.607514 0.113131 0.248153 Ti\n0.618278 0.117023 0.751114 Ti\n0.612343 0.614005 0.248334 Ti\n0.625539 0.617139 0.751227 Ti\n0.369168 0.396540 0.247435 Ti\n0.375160 0.384152 0.751500 Ti\n0.358818 0.892342 0.245902 Ti\n0.366498 0.883416 0.750757 Ti\n0.864818 0.386634 0.248868 Ti\n0.875450 0.382818 0.751220 Ti\n0.859162 0.892412 0.248212 Ti\n0.867738 0.882989 0.751198 Ti\n0.121056 0.123325 0.496747 O\n0.121452 0.120649 0.992928 O\n0.119020 0.620388 0.492568 O\n0.120213 0.622069 0.993802 O\n0.620046 0.122751 0.495859 O\n0.620679 0.119843 0.992110 O\n0.620773 0.623238 0.497615 O\n0.619900 0.620957 0.992507 O\n0.133918 0.384445 0.014466 O\n0.124626 0.376250 0.504058 O\n0.132431 0.881484 0.013748 O\n0.125369 0.877531 0.506339 O\n0.628971 0.377893 0.008438 O\n0.625313 0.378788 0.507414 O\n0.632013 0.882432 0.010245 O\n0.624453 0.877372 0.504895 O\n0.371054 0.123997 0.496856 O\n0.370096 0.120756 0.993866 O\n0.368584 0.621230 0.492165 O\n0.368458 0.620032 0.992652 O\n0.868324 0.121250 0.492991 O\n0.871547 0.118929 0.996043 O\n0.868918 0.620748 0.492164 O\n0.872343 0.623385 0.994971 O\n0.378203 0.380690 0.012065 O\n0.372596 0.376050 0.501633 O\n0.378845 0.881243 0.012124 O\n0.375331 0.878154 0.505205 O\n0.881250 0.379572 0.012815 O\n0.873878 0.376442 0.504731 O\n0.884720 0.881805 0.016963 O\n0.872603 0.874759 0.500264 O\n0.075816 0.090062 0.132665 O\n0.057965 0.075844 0.629005 O\n0.065334 0.594646 0.131700 O\n0.059112 0.577638 0.628621 O\n0.564268 0.085998 0.129572 O\n0.562729 0.077389 0.629784 O\n0.560379 0.580570 0.127491 O\n0.556359 0.576730 0.629480 O\n0.437832 0.419551 0.366027 O\n0.429678 0.415035 0.872278 O\n0.428944 0.927701 0.367164 O\n0.432399 0.916227 0.872464 O\n0.932005 0.413394 0.368018 O\n0.933092 0.417205 0.873840 O\n0.939536 0.925856 0.367923 O\n0.933858 0.915367 0.873960 O\n0.316357 0.283919 0.134090 O\n0.311371 0.303983 0.629288 O\n0.311753 0.785452 0.130414 O\n0.312767 0.800152 0.629208 O\n0.811963 0.283861 0.132177 O\n0.811373 0.299967 0.629866 O\n0.809827 0.794836 0.131181 O\n0.815467 0.802579 0.629433 O\n0.181484 0.188585 0.364817 O\n0.185368 0.205934 0.873664 O\n0.181441 0.702602 0.368918 O\n0.181700 0.705911 0.872921 O\n0.672356 0.199637 0.369252 O\n0.689058 0.203568 0.873284 O\n0.671904 0.692555 0.369631 O\n0.686563 0.706033 0.873618 O\n0.445855 0.033791 0.239463 O\n0.496115 0.002763 0.753701 O\n0.453317 0.536053 0.239403 O\n0.496032 0.506183 0.755188 O\n0.947092 0.039328 0.239384 O\n0.997271 0.002426 0.755118 O\n0.977393 0.511563 0.247111 O\n0.995078 0.504771 0.753146 O\n0.223791 0.479534 0.250034 O\n0.245699 0.500172 0.752338 O\n0.193985 0.950014 0.240765 O\n0.246496 0.002597 0.752181 O\n0.729399 0.489979 0.248078 O\n0.745236 0.497890 0.752537 O\n0.716984 0.984633 0.251885 O\n0.746374 0.999773 0.752517 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.5341519184867485,
"density_atomic": 0.07247367103815597,
"volume": 1986.9284657070402,
"volume_molar": 8.309418680929603,
"formula_full": "Sr28 Ca4 Ti32 O80",
"formula_reduced": "Sr7CaTi8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1174.1239904199997,
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"updated_at": "2021-11-28T01:35:33.682000Z",
"spacegroup": 1
},
{
"id": "mp-557814",
"created_at": "2022-09-04T14:42:03.922568Z",
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"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0860349747839497,
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"volume": 2295.777288002131,
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"updated_at": "2021-11-28T01:35:38.171000Z",
"spacegroup": 223
},
{
"id": "mp-1076197",
"created_at": "2022-09-04T14:41:53.349105Z",
"structure_string": "Sr16 Ca16 Mn24 Fe8 O80\n1.0\n-0.000685 -0.010189 11.000553\n11.107525 -0.002078 -0.000431\n-5.556019 15.884647 -5.514081\nSr Ca Mn Fe O\n16 16 24 8 80\ndirect\n0.309959 0.559074 0.611469 Sr\n0.807840 0.056929 0.609356 Sr\n0.810654 0.558200 0.611188 Sr\n0.196045 0.439841 0.386023 Sr\n0.200352 0.443646 0.893448 Sr\n0.697072 0.440106 0.386011 Sr\n0.698732 0.938418 0.386316 Sr\n0.700747 0.941861 0.892871 Sr\n0.060378 0.300693 0.610519 Sr\n0.060155 0.802860 0.610522 Sr\n0.559306 0.303055 0.610780 Sr\n0.559349 0.801480 0.610290 Sr\n0.446303 0.196801 0.386543 Sr\n0.451784 0.199720 0.891257 Sr\n0.947059 0.195000 0.386080 Sr\n0.948675 0.200263 0.892172 Sr\n0.304298 0.061824 0.105440 Ca\n0.306014 0.058784 0.604736 Ca\n0.306307 0.565224 0.107107 Ca\n0.803186 0.062930 0.104829 Ca\n0.806870 0.562646 0.106431 Ca\n0.199875 0.936279 0.391949 Ca\n0.202762 0.937617 0.897874 Ca\n0.703359 0.440935 0.898669 Ca\n0.053257 0.292172 0.105649 Ca\n0.055712 0.792388 0.106205 Ca\n0.553976 0.292033 0.104092 Ca\n0.554811 0.791799 0.104067 Ca\n0.448718 0.703070 0.392373 Ca\n0.450524 0.707938 0.897275 Ca\n0.950164 0.704896 0.391900 Ca\n0.951413 0.708837 0.898655 Ca\n0.004536 0.998819 0.498385 Mn\n0.001921 0.499279 0.497490 Mn\n0.501793 0.498897 0.497149 Mn\n0.257449 0.251554 0.003419 Mn\n0.252321 0.248069 0.497772 Mn\n0.252281 0.748837 0.497586 Mn\n0.752884 0.249546 0.498646 Mn\n0.752581 0.747168 0.496742 Mn\n0.106169 0.088485 0.244398 Mn\n0.118515 0.094362 0.756283 Mn\n0.105575 0.599821 0.245456 Mn\n0.114125 0.604576 0.755821 Mn\n0.604439 0.088698 0.242487 Mn\n0.608659 0.100667 0.749782 Mn\n0.605244 0.594642 0.244521 Mn\n0.613248 0.597804 0.757459 Mn\n0.353179 0.407188 0.242709 Mn\n0.365936 0.405943 0.755038 Mn\n0.353385 0.897092 0.247027 Mn\n0.360350 0.903566 0.753447 Mn\n0.855816 0.406441 0.244742 Mn\n0.860698 0.411865 0.757756 Mn\n0.858967 0.895016 0.242854 Mn\n0.867973 0.901374 0.753625 Mn\n0.008709 0.001069 0.003624 Fe\n0.006899 0.501628 0.002989 Fe\n0.506608 0.001264 0.003222 Fe\n0.501811 0.998925 0.498167 Fe\n0.507059 0.501776 0.003017 Fe\n0.257045 0.752449 0.003256 Fe\n0.757690 0.253677 0.004826 Fe\n0.757219 0.750137 0.001922 Fe\n0.128282 0.118550 0.494350 O\n0.131667 0.123630 0.995440 O\n0.121479 0.624068 0.489816 O\n0.125082 0.625323 0.993835 O\n0.625251 0.123188 0.494906 O\n0.628126 0.125697 0.997785 O\n0.620810 0.622081 0.490811 O\n0.625198 0.620735 0.990101 O\n0.139014 0.379832 0.015787 O\n0.130343 0.375041 0.503439 O\n0.136827 0.880094 0.011603 O\n0.130455 0.876564 0.499628 O\n0.637563 0.383275 0.015174 O\n0.627861 0.375931 0.501011 O\n0.634736 0.878037 0.013205 O\n0.626211 0.871185 0.498568 O\n0.370925 0.118194 0.492892 O\n0.373336 0.120881 0.994042 O\n0.375655 0.622699 0.492089 O\n0.379244 0.624391 0.995312 O\n0.877109 0.121835 0.496759 O\n0.879365 0.122222 0.996306 O\n0.874526 0.623062 0.492323 O\n0.875564 0.618724 0.990321 O\n0.384668 0.382009 0.013562 O\n0.378985 0.376612 0.502016 O\n0.385826 0.884279 0.013607 O\n0.377235 0.877513 0.502923 O\n0.884689 0.384302 0.012170 O\n0.877692 0.375219 0.501743 O\n0.889220 0.882766 0.014979 O\n0.880744 0.874487 0.500400 O\n0.090872 0.092905 0.135515 O\n0.088180 0.077908 0.642107 O\n0.078008 0.594848 0.133383 O\n0.070953 0.582575 0.640074 O\n0.580855 0.095024 0.133826 O\n0.572606 0.077276 0.632328 O\n0.577157 0.595374 0.133491 O\n0.575504 0.578931 0.642273 O\n0.428917 0.415940 0.354856 O\n0.444069 0.414390 0.868969 O\n0.434731 0.916325 0.363258 O\n0.446752 0.914825 0.868920 O\n0.930260 0.416891 0.357579 O\n0.946084 0.413660 0.869361 O\n0.937222 0.914461 0.357648 O\n0.950242 0.911487 0.869660 O\n0.332928 0.293274 0.131900 O\n0.329923 0.304564 0.640942 O\n0.326602 0.790191 0.135701 O\n0.319609 0.803770 0.638830 O\n0.838569 0.293792 0.135465 O\n0.824857 0.315454 0.642913 O\n0.833844 0.784539 0.132437 O\n0.823637 0.806451 0.637323 O\n0.180856 0.188978 0.358114 O\n0.194359 0.204827 0.872019 O\n0.190085 0.696939 0.358827 O\n0.203386 0.708836 0.869320 O\n0.682083 0.183844 0.357256 O\n0.685719 0.206366 0.866250 O\n0.690227 0.687789 0.358046 O\n0.702687 0.705786 0.868552 O\n0.427495 0.059109 0.239606 O\n0.427191 0.066516 0.744425 O\n0.428269 0.577664 0.246980 O\n0.439628 0.579820 0.761149 O\n0.928145 0.061739 0.237623 O\n0.941731 0.067154 0.751674 O\n0.929512 0.577061 0.247607 O\n0.940838 0.579030 0.762581 O\n0.176041 0.428555 0.238663 O\n0.191761 0.439291 0.753007 O\n0.177050 0.918862 0.247055 O\n0.186806 0.927314 0.761520 O\n0.676130 0.425118 0.237495 O\n0.685633 0.430303 0.761335 O\n0.681234 0.922087 0.238123 O\n0.692324 0.941775 0.753395 O\n",
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.35500302025415,
"density_atomic": 0.0742200430365589,
"volume": 1940.1767246223408,
"volume_molar": 8.113900927049647,
"formula_full": "Sr16 Ca16 Mn24 Fe8 O80",
"formula_reduced": "Sr2Ca2Mn3FeO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1101.80955559,
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"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
}
]
}