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{
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"results": [
{
"id": "mp-1201797",
"created_at": "2022-09-04T14:40:16.831329Z",
"structure_string": "Na2 U2 B12 O30\n1.0\n-6.480468 0.000000 0.000000\n-3.240234 -5.623478 0.000000\n-0.820900 0.000000 16.204346\nNa U B O\n2 2 12 30\ndirect\n0.319318 0.379599 0.458615 Na\n0.698917 0.620401 0.958615 Na\n0.969399 0.563430 0.249128 U\n0.532830 0.436570 0.749128 U\n0.643807 0.219608 0.253852 B\n0.863415 0.780392 0.753852 B\n0.370251 0.052648 0.294425 B\n0.422899 0.947352 0.794425 B\n0.348958 0.832926 0.414607 B\n0.181884 0.167074 0.914607 B\n0.454779 0.652615 0.275584 B\n0.107394 0.347385 0.775584 B\n0.080922 0.976803 0.211639 B\n0.057725 0.023197 0.711639 B\n0.277472 0.922833 0.567651 B\n0.200305 0.077167 0.067651 B\n0.659824 0.423272 0.249731 O\n0.083096 0.576728 0.749731 O\n0.844416 0.002736 0.240729 O\n0.847152 0.997264 0.740729 O\n0.424534 0.242510 0.273898 O\n0.667044 0.757490 0.773898 O\n0.543694 0.820354 0.259567 O\n0.364048 0.179646 0.759567 O\n0.349429 0.033330 0.385714 O\n0.382760 0.966670 0.885714 O\n0.135841 0.135752 0.257773 O\n0.271593 0.864248 0.757773 O\n0.396166 0.645722 0.364464 O\n0.041888 0.354278 0.864464 O\n0.293472 0.803396 0.495898 O\n0.096867 0.196604 0.995898 O\n0.242815 0.721154 0.228335 O\n0.963969 0.278846 0.728335 O\n0.065688 0.032770 0.124241 O\n0.098458 0.967230 0.624241 O\n0.437660 0.995995 0.578014 O\n0.433655 0.004005 0.078014 O\n0.962793 0.572670 0.360914 O\n0.535463 0.427330 0.860914 O\n0.974356 0.550412 0.138802 O\n0.524768 0.449588 0.638802 O\n0.964190 0.485625 0.546383 O\n0.449815 0.514375 0.046383 O\n0.751364 0.203201 0.461495 O\n0.954565 0.796799 0.961495 O\n",
"nsites": 46,
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"elements": [
"Na",
"U",
"B",
"O"
],
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"density": 3.1824181544623054,
"density_atomic": 0.07789596340847567,
"volume": 590.5312417638685,
"volume_molar": 7.73100491539045,
"formula_full": "Na2 U2 B12 O30",
"formula_reduced": "NaU(B2O5)3",
"formula_anonymous": "ABC6D15",
"energy": -364.67792379,
"energy_per_atom": -7.927780951956522,
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"band_gap": 0.2873,
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"updated_at": "2021-11-28T01:34:57.007000Z",
"spacegroup": 9
},
{
"id": "mp-771337",
"created_at": "2022-09-04T14:46:22.835855Z",
"structure_string": "Na12 Fe4 P4 C4 O28\n1.0\n0.030153 5.300931 -0.000335\n-9.000044 0.054910 6.726957\n9.001826 -0.054987 6.728056\nNa Fe P C O\n12 4 4 4 28\ndirect\n0.002936 0.240756 0.243461 Na\n0.002102 0.740954 0.743378 Na\n0.997614 0.993401 0.990934 Na\n0.997515 0.493304 0.490760 Na\n0.442644 0.029621 0.194747 Na\n0.442211 0.529651 0.694780 Na\n0.557473 0.944961 0.779753 Na\n0.557675 0.444686 0.279391 Na\n0.492418 0.997239 0.492343 Na\n0.492531 0.497284 0.992382 Na\n0.507589 0.242357 0.747241 Na\n0.507133 0.742521 0.247265 Na\n0.029300 0.719856 0.018145 Fe\n0.970899 0.268247 0.970048 Fe\n0.030020 0.219924 0.518170 Fe\n0.969723 0.768128 0.470021 Fe\n0.985361 0.946743 0.290524 P\n0.985085 0.446868 0.790396 P\n0.014674 0.040532 0.696876 P\n0.014803 0.540468 0.196875 P\n0.499634 0.292077 0.445963 C\n0.498956 0.792166 0.945951 C\n0.500327 0.696018 0.542120 C\n0.501196 0.196066 0.042225 C\n0.323715 0.342129 0.394545 O\n0.322860 0.842165 0.894588 O\n0.676490 0.644605 0.592033 O\n0.677362 0.144659 0.092156 O\n0.737230 0.310064 0.424150 O\n0.736484 0.810390 0.924174 O\n0.262823 0.674230 0.560304 O\n0.263697 0.174200 0.060443 O\n0.069828 0.900830 0.151673 O\n0.069793 0.400910 0.651631 O\n0.929812 0.901742 0.650948 O\n0.930585 0.401573 0.151007 O\n0.082799 0.083269 0.338772 O\n0.081959 0.583496 0.838580 O\n0.918020 0.088726 0.833528 O\n0.917486 0.588684 0.333376 O\n0.438411 0.225565 0.518327 O\n0.438032 0.725513 0.018212 O\n0.561304 0.768384 0.475561 O\n0.562027 0.268427 0.975677 O\n0.697558 0.937752 0.303244 O\n0.697352 0.437713 0.803095 O\n0.302428 0.053193 0.687647 O\n0.302521 0.553324 0.187816 O\n0.123479 0.866805 0.364903 O\n0.123523 0.367124 0.864932 O\n0.876265 0.115107 0.617193 O\n0.876334 0.614788 0.116933 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.894738883843848,
"density_atomic": 0.08099614852900759,
"volume": 642.0058353932343,
"volume_molar": 7.435095210537399,
"formula_full": "Na12 Fe4 P4 C4 O28",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -364.67154063,
"energy_per_atom": -7.012914242884615,
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"energy_uncorrected": -336.41154063,
"band_gap": 3.5016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.762000Z",
"spacegroup": 4
},
{
"id": "mp-662804",
"created_at": "2022-09-04T14:42:38.344515Z",
"structure_string": "Sm20 Pd42\n1.0\n5.858227 0.000213 -0.000616\n-2.928632 12.595436 -0.182823\n-0.001767 0.013993 16.748874\nSm Pd\n20 42\ndirect\n0.534211 0.067394 0.279849 Sm\n0.314492 0.628265 0.198450 Sm\n0.469235 0.932165 0.720073 Sm\n0.429883 0.857720 0.019012 Sm\n0.722035 0.448108 0.079059 Sm\n0.235817 0.473284 0.648275 Sm\n0.274089 0.552337 0.921470 Sm\n0.142700 0.287698 0.355781 Sm\n0.646897 0.296895 0.519625 Sm\n0.882113 0.762677 0.869767 Sm\n0.043736 0.084212 0.594210 Sm\n0.349338 0.702879 0.481142 Sm\n0.925611 0.851560 0.186562 Sm\n0.571241 0.143055 0.980784 Sm\n0.072639 0.147597 0.813316 Sm\n0.957915 0.915341 0.406025 Sm\n0.118844 0.237617 0.130947 Sm\n0.761516 0.524961 0.352496 Sm\n0.686873 0.371478 0.803063 Sm\n0.854049 0.712255 0.644440 Sm\n0.068560 0.669287 0.046631 Pd\n0.148990 0.301758 0.524732 Pd\n0.384122 0.767039 0.839024 Pd\n0.037921 0.074388 0.272456 Pd\n0.312418 0.112353 0.439895 Pd\n0.639668 0.281262 0.336856 Pd\n0.615859 0.232263 0.160885 Pd\n0.737852 0.477438 0.645049 Pd\n0.965729 0.925125 0.728331 Pd\n0.377919 0.255023 0.676844 Pd\n0.259763 0.522061 0.356186 Pd\n0.059815 0.120121 0.982994 Pd\n0.813156 0.624682 0.197020 Pd\n0.846235 0.697357 0.475418 Pd\n0.767204 0.539820 0.921635 Pd\n0.272257 0.031984 0.116450 Pd\n0.599725 0.669451 0.047221 Pd\n0.447220 0.406033 0.227356 Pd\n0.356052 0.717698 0.663813 Pd\n0.762782 0.032290 0.117303 Pd\n0.566442 0.135102 0.791123 Pd\n0.545522 0.088044 0.591954 Pd\n0.188352 0.374013 0.803874 Pd\n0.876338 0.254966 0.676711 Pd\n0.240226 0.968297 0.882976 Pd\n0.998056 0.500056 0.500680 Pd\n0.201324 0.887574 0.559879 Pd\n0.621608 0.744016 0.323760 Pd\n0.955769 0.406230 0.227143 Pd\n0.399297 0.332050 0.954228 Pd\n0.229178 0.462123 0.079477 Pd\n0.942591 0.882536 0.017061 Pd\n0.431697 0.864370 0.209111 Pd\n0.122124 0.744187 0.323814 Pd\n0.456001 0.911077 0.407241 Pd\n0.800219 0.112536 0.440070 Pd\n0.930671 0.332066 0.954158 Pd\n0.730218 0.968042 0.883330 Pd\n0.497997 0.499609 0.500452 Pd\n0.040547 0.592946 0.773257 Pd\n0.549628 0.593058 0.773177 Pd\n0.688635 0.887427 0.559636 Pd\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 10.04600119335003,
"density_atomic": 0.050166953733236326,
"volume": 1235.8733266860513,
"volume_molar": 12.004198604569138,
"formula_full": "Sm20 Pd42",
"formula_reduced": "Sm10Pd21",
"formula_anonymous": "A10B21",
"energy": -364.67034316,
"energy_per_atom": -5.881779728387097,
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"updated_at": "2021-11-28T01:35:50.407000Z",
"spacegroup": 12
},
{
"id": "mp-1664575",
"created_at": "2022-09-04T14:45:15.418047Z",
"structure_string": "Li8 Co6 Sn10 O32\n1.0\n3.057873 5.326972 0.013352\n-9.160113 5.317949 0.049511\n-0.028392 0.040533 9.864497\nLi Co Sn O\n8 6 10 32\ndirect\n0.504153 0.169044 0.890830 Li\n0.002061 0.668506 0.893024 Li\n0.964041 0.010953 0.985465 Li\n0.466813 0.510990 0.984708 Li\n0.986378 0.000194 0.498963 Li\n0.490680 0.501751 0.497808 Li\n0.500917 0.831297 0.404778 Li\n0.008683 0.335114 0.405402 Li\n0.246226 0.586274 0.215982 Co\n0.747009 0.912600 0.713755 Co\n0.244194 0.418833 0.710653 Co\n0.743175 0.084520 0.215287 Co\n0.505547 0.668165 0.713187 Co\n0.005944 0.168527 0.712614 Co\n0.504959 0.330444 0.213579 Sn\n0.997660 0.831521 0.216308 Sn\n0.511327 0.159306 0.496563 Sn\n0.004267 0.662548 0.495205 Sn\n0.252018 0.084085 0.213726 Sn\n0.755960 0.584305 0.213205 Sn\n0.252222 0.912411 0.715218 Sn\n0.755919 0.412871 0.715758 Sn\n0.511778 0.833668 0.984977 Sn\n0.010437 0.333463 0.981990 Sn\n0.517013 0.333939 0.589411 O\n0.006149 0.833393 0.594618 O\n0.278751 0.239653 0.344819 O\n0.769304 0.742146 0.344864 O\n0.513919 0.161459 0.106417 O\n0.996532 0.671457 0.100332 O\n0.983142 0.005918 0.311493 O\n0.502860 0.498142 0.312959 O\n0.984871 0.991910 0.803915 O\n0.486194 0.503139 0.799419 O\n0.246606 0.073800 0.588542 O\n0.731600 0.586031 0.600678 O\n0.732779 0.229616 0.334945 O\n0.221494 0.746833 0.346652 O\n0.514344 0.016271 0.333136 O\n0.993530 0.516629 0.346090 O\n0.238522 0.919734 0.094435 O\n0.744206 0.419695 0.093384 O\n0.751598 0.068222 0.602664 O\n0.251628 0.572375 0.599929 O\n0.483711 0.985425 0.848240 O\n0.990056 0.488302 0.846216 O\n0.292125 0.747729 0.838410 O\n0.777812 0.257901 0.847700 O\n0.515696 0.827791 0.615798 O\n0.016502 0.341299 0.609003 O\n0.752538 0.927816 0.103316 O\n0.257653 0.414314 0.097956 O\n0.739594 0.770346 0.840303 O\n0.239067 0.271319 0.835881 O\n0.505406 0.665318 0.095195 O\n0.992728 0.160988 0.099968 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.455102621183626,
"density_atomic": 0.08726265122489163,
"volume": 641.740758662923,
"volume_molar": 6.901166393030914,
"formula_full": "Li8 Co6 Sn10 O32",
"formula_reduced": "Li4Co3Sn5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -364.66963211,
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"updated_at": "2021-11-28T01:36:53.484000Z",
"spacegroup": 1
},
{
"id": "mp-740731",
"created_at": "2022-09-04T14:41:18.903742Z",
"structure_string": "Al4 H24 Se6 O30\n1.0\n4.498825 -7.792194 0.000000\n4.498825 7.792194 0.000000\n0.000000 0.000000 11.093879\nAl H Se O\n4 24 6 30\ndirect\n0.666667 0.333333 0.624468 Al\n0.333333 0.666667 0.124468 Al\n0.666667 0.333333 0.041823 Al\n0.333333 0.666667 0.541823 Al\n0.584071 0.410671 0.431454 H\n0.589329 0.173400 0.431454 H\n0.826600 0.415929 0.431454 H\n0.410671 0.584071 0.931454 H\n0.173400 0.589329 0.931454 H\n0.415929 0.826600 0.931454 H\n0.544492 0.962596 0.011726 H\n0.037404 0.581897 0.011726 H\n0.418103 0.455508 0.011726 H\n0.962596 0.544492 0.511726 H\n0.581897 0.037404 0.511726 H\n0.455508 0.418103 0.511726 H\n0.578338 0.800237 0.710370 H\n0.199763 0.778101 0.710370 H\n0.221899 0.421662 0.710370 H\n0.800237 0.578338 0.210370 H\n0.778101 0.199763 0.210370 H\n0.421662 0.221899 0.210370 H\n0.423557 0.487628 0.679055 H\n0.512372 0.935929 0.679055 H\n0.064071 0.576443 0.679055 H\n0.487628 0.423557 0.179055 H\n0.935929 0.512372 0.179055 H\n0.576443 0.064071 0.179055 H\n0.736357 0.618602 0.830669 Se\n0.381398 0.117754 0.830669 Se\n0.882246 0.263643 0.830669 Se\n0.618602 0.736357 0.330669 Se\n0.117754 0.381398 0.330669 Se\n0.263643 0.882246 0.330669 Se\n0.618318 0.482915 0.709171 O\n0.517085 0.135403 0.709171 O\n0.864597 0.381682 0.709171 O\n0.482915 0.618318 0.209171 O\n0.135403 0.517085 0.209171 O\n0.381682 0.864597 0.209171 O\n0.511089 0.347576 0.500225 O\n0.652424 0.163513 0.500225 O\n0.836487 0.488911 0.500225 O\n0.347576 0.511089 0.000225 O\n0.163513 0.652424 0.000225 O\n0.488911 0.836487 0.000225 O\n0.658365 0.753159 0.825055 O\n0.246841 0.905206 0.825055 O\n0.094794 0.341635 0.825055 O\n0.753159 0.658365 0.325055 O\n0.905206 0.246841 0.325055 O\n0.341635 0.094794 0.325055 O\n0.621139 0.483772 0.952096 O\n0.516228 0.137367 0.952096 O\n0.862633 0.378861 0.952096 O\n0.483772 0.621139 0.452096 O\n0.137367 0.516228 0.452096 O\n0.378861 0.862633 0.452096 O\n0.481647 0.316610 0.147743 O\n0.683390 0.165038 0.147743 O\n0.834962 0.518353 0.147743 O\n0.316610 0.481647 0.647743 O\n0.165038 0.683390 0.647743 O\n0.518353 0.834962 0.647743 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Al",
"H",
"Se",
"O"
],
"chemical_system": "Al-H-O-Se",
"density": 2.318195944592245,
"density_atomic": 0.08228254144542023,
"volume": 777.8077691298897,
"volume_molar": 7.318856046752779,
"formula_full": "Al4 H24 Se6 O30",
"formula_reduced": "Al2H12(SeO5)3",
"formula_anonymous": "A2B3C12D15",
"energy": -364.66510945,
"energy_per_atom": -5.69789233515625,
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"updated_at": "2021-11-28T01:35:27.517000Z",
"spacegroup": 159
},
{
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"formula_anonymous": "A6B6C8D9E24",
"energy": -364.61812022,
"energy_per_atom": -6.879587173962264,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -330.43612022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.9406462,
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"updated_at": "2021-11-28T01:35:39.661000Z",
"spacegroup": 12
},
{
"id": "mp-25871",
"created_at": "2022-09-04T14:39:43.580149Z",
"structure_string": "Li6 Cu4 P10 O32\n1.0\n7.018372 0.000000 0.000000\n0.000000 5.103433 0.000000\n0.000000 0.339326 17.519083\nLi Cu P O\n6 4 10 32\ndirect\n0.327610 0.268164 0.962676 Li\n0.672390 0.731836 0.037324 Li\n0.024369 0.500000 0.250000 Li\n0.672390 0.268164 0.462676 Li\n0.327610 0.731836 0.537324 Li\n0.975631 0.500000 0.750000 Li\n0.169573 0.742591 0.087983 Cu\n0.169573 0.257409 0.412017 Cu\n0.830427 0.742591 0.587983 Cu\n0.830427 0.257409 0.912017 Cu\n0.873844 0.781309 0.410484 P\n0.466718 0.723840 0.376270 P\n0.247086 0.000000 0.250000 P\n0.466718 0.276160 0.123730 P\n0.126156 0.781309 0.910484 P\n0.533282 0.723840 0.876270 P\n0.752914 0.000000 0.750000 P\n0.873844 0.218691 0.089516 P\n0.126156 0.218691 0.589516 P\n0.533282 0.276160 0.623730 P\n0.805797 0.626657 0.482575 O\n0.911935 0.929079 0.072459 O\n0.387559 0.103112 0.063174 O\n0.805797 0.373343 0.017425 O\n0.194203 0.626657 0.982575 O\n0.612441 0.896888 0.936826 O\n0.088065 0.070921 0.927541 O\n0.554738 0.429727 0.889691 O\n0.981220 0.638726 0.862897 O\n0.316660 0.788675 0.855503 O\n0.865779 0.171087 0.802905 O\n0.615378 0.800621 0.793160 O\n0.615378 0.199379 0.706840 O\n0.865779 0.828913 0.697095 O\n0.316660 0.211325 0.644497 O\n0.981220 0.361274 0.637103 O\n0.554738 0.570273 0.610309 O\n0.018780 0.361274 0.137103 O\n0.612441 0.103112 0.563174 O\n0.194203 0.373343 0.517425 O\n0.088065 0.929079 0.572459 O\n0.387559 0.896888 0.436826 O\n0.911935 0.070921 0.427541 O\n0.445262 0.429727 0.389691 O\n0.018780 0.638726 0.362897 O\n0.683340 0.788675 0.355503 O\n0.134221 0.171087 0.302905 O\n0.384622 0.800621 0.293160 O\n0.384622 0.199379 0.206840 O\n0.134221 0.828913 0.197095 O\n0.683340 0.211325 0.144497 O\n0.445262 0.570273 0.110309 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.9573673570560643,
"density_atomic": 0.08286920494125194,
"volume": 627.494858154656,
"volume_molar": 7.267043003814561,
"formula_full": "Li6 Cu4 P10 O32",
"formula_reduced": "Li3Cu2P5O16",
"formula_anonymous": "A2B3C5D16",
"energy": -364.61620461,
"energy_per_atom": -7.011850088653846,
"energy_above_hull": null,
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"energy_uncorrected": -342.63220461,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.673059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.706000Z",
"spacegroup": 13
}
]
}