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{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
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"elements": [
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],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
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"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-1196538",
"created_at": "2022-09-04T14:46:03.280416Z",
"structure_string": "U4 B24 H144 C24 N12\n1.0\n12.490215 0.000000 0.000000\n0.000000 11.027593 0.000000\n-1.498229 0.000000 14.862950\nU B H C N\n4 24 144 24 12\ndirect\n0.805668 0.052497 0.206564 U\n0.194332 0.552497 0.293436 U\n0.194332 0.947503 0.793436 U\n0.805668 0.447503 0.706564 U\n0.739029 0.841087 0.103685 B\n0.260971 0.341087 0.396315 B\n0.260971 0.158913 0.896315 B\n0.739029 0.658913 0.603685 B\n0.786288 0.026761 0.017229 B\n0.213712 0.526761 0.482771 B\n0.213712 0.973239 0.982771 B\n0.786288 0.473239 0.517229 B\n0.690758 0.011025 0.356432 B\n0.309242 0.511025 0.143568 B\n0.309242 0.988975 0.643568 B\n0.690758 0.488975 0.856432 B\n0.604628 0.155857 0.239857 B\n0.395372 0.655857 0.260143 B\n0.395372 0.844143 0.760143 B\n0.604628 0.344143 0.739857 B\n0.881664 0.268996 0.182989 B\n0.118336 0.768996 0.317011 B\n0.118336 0.731004 0.817011 B\n0.881664 0.231004 0.682989 B\n0.020105 0.451465 0.210084 B\n0.979895 0.951465 0.289916 B\n0.979895 0.548535 0.789916 B\n0.020105 0.048535 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},
{
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{
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"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
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"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
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"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1054.87762504,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-651434",
"created_at": "2022-09-04T14:44:22.079801Z",
"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
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],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
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"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
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"total_magnetization": 80.0004988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
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"elements": [
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],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
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"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
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"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
}
]
}