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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12157",
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"results": [
{
"id": "mp-1205542",
"created_at": "2022-09-04T14:45:19.881144Z",
"structure_string": "Rb2 Na1 Tb1 F6\n1.0\n-4.502441 -4.502441 0.000000\n-4.502441 0.000000 -4.502441\n0.000000 -4.502441 -4.502441\nRb Na Tb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.756545 0.756545 0.243455 F\n0.243455 0.243455 0.756545 F\n0.756545 0.243455 0.756545 F\n0.243455 0.756545 0.243455 F\n0.243455 0.756545 0.756545 F\n0.756545 0.243455 0.243455 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Tb",
"F"
],
"chemical_system": "F-Na-Rb-Tb",
"density": 4.246627127473535,
"density_atomic": 0.05478049001633444,
"volume": 182.5467424080763,
"volume_molar": 10.99322178060897,
"formula_full": "Rb2 Na1 Tb1 F6",
"formula_reduced": "Rb2NaTbF6",
"formula_anonymous": "ABC2D6",
"energy": -55.20105101,
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"band_gap": 6.4622,
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"updated_at": "2021-11-28T01:37:01.514000Z",
"spacegroup": 225
},
{
"id": "mp-1076181",
"created_at": "2022-09-04T14:45:20.391663Z",
"structure_string": "Ba4 Sr28 Mn8 Fe24 O80\n1.0\n0.019883 0.015934 11.273754\n11.457934 -0.009571 0.020497\n-5.751924 16.002973 -5.624938\nBa Sr Mn Fe O\n4 28 8 24 80\ndirect\n0.309045 0.062029 0.116004 Ba\n0.307677 0.561073 0.113529 Ba\n0.808118 0.063052 0.114955 Ba\n0.055778 0.802610 0.113510 Ba\n0.307304 0.060318 0.608925 Sr\n0.306730 0.558849 0.607620 Sr\n0.805684 0.061206 0.608231 Sr\n0.805736 0.561221 0.108676 Sr\n0.807121 0.559153 0.607532 Sr\n0.197660 0.437842 0.391827 Sr\n0.199299 0.439676 0.890640 Sr\n0.197543 0.937597 0.393736 Sr\n0.198802 0.940187 0.890486 Sr\n0.696774 0.437056 0.391162 Sr\n0.697978 0.438141 0.889517 Sr\n0.699142 0.938920 0.391985 Sr\n0.697633 0.939291 0.891601 Sr\n0.055182 0.297499 0.107927 Sr\n0.057308 0.298515 0.608138 Sr\n0.056520 0.798546 0.607927 Sr\n0.554618 0.296938 0.107802 Sr\n0.558363 0.298481 0.609020 Sr\n0.558704 0.795951 0.108139 Sr\n0.556702 0.796290 0.607458 Sr\n0.447313 0.203114 0.393459 Sr\n0.448881 0.200871 0.889815 Sr\n0.448238 0.705889 0.395030 Sr\n0.448347 0.699733 0.890418 Sr\n0.948533 0.206300 0.393485 Sr\n0.946109 0.201973 0.889534 Sr\n0.947547 0.704569 0.392734 Sr\n0.948093 0.699488 0.890230 Sr\n0.111787 0.093610 0.748849 Mn\n0.111128 0.594697 0.748702 Mn\n0.610676 0.594946 0.748683 Mn\n0.361196 0.404696 0.749163 Mn\n0.367537 0.903874 0.254484 Mn\n0.360471 0.901352 0.748800 Mn\n0.861449 0.404306 0.748933 Mn\n0.859262 0.905787 0.748253 Mn\n0.998362 0.996900 0.991199 Fe\n0.003812 0.000376 0.501210 Fe\n0.999592 0.497002 0.995060 Fe\n0.003960 0.500917 0.501051 Fe\n0.499162 0.997029 0.993569 Fe\n0.503656 0.000940 0.499588 Fe\n0.501805 0.497731 0.995730 Fe\n0.503908 0.499407 0.500806 Fe\n0.250316 0.247147 0.994544 Fe\n0.253930 0.251088 0.500898 Fe\n0.250996 0.748442 0.994905 Fe\n0.254087 0.750818 0.501919 Fe\n0.752962 0.251020 0.998461 Fe\n0.754321 0.250842 0.500338 Fe\n0.748933 0.745527 0.993892 Fe\n0.754014 0.750783 0.500243 Fe\n0.114269 0.092967 0.255697 Fe\n0.105776 0.588640 0.251112 Fe\n0.615759 0.092870 0.253361 Fe\n0.610637 0.087546 0.749403 Fe\n0.613428 0.591817 0.252941 Fe\n0.360148 0.410739 0.252885 Fe\n0.858307 0.411967 0.250402 Fe\n0.859672 0.905119 0.253005 Fe\n0.123954 0.122483 0.492812 O\n0.121711 0.123180 0.991501 O\n0.123931 0.622128 0.492437 O\n0.122096 0.620831 0.989594 O\n0.624800 0.123220 0.492729 O\n0.621755 0.123592 0.990118 O\n0.623732 0.622174 0.492393 O\n0.623364 0.621514 0.992443 O\n0.126810 0.373650 0.002472 O\n0.131285 0.377902 0.507249 O\n0.125583 0.875073 0.998972 O\n0.131920 0.877205 0.507483 O\n0.630639 0.377702 0.005729 O\n0.631854 0.377546 0.507035 O\n0.626554 0.874189 0.003477 O\n0.631130 0.878267 0.507346 O\n0.375014 0.121774 0.495112 O\n0.373738 0.120248 0.990939 O\n0.373986 0.620343 0.492424 O\n0.374982 0.621175 0.992609 O\n0.874185 0.120489 0.492758 O\n0.873229 0.121353 0.990297 O\n0.873649 0.620166 0.492510 O\n0.870398 0.617390 0.990253 O\n0.381157 0.375984 0.002954 O\n0.381998 0.380754 0.508256 O\n0.380128 0.875841 0.001870 O\n0.382808 0.881439 0.509509 O\n0.879979 0.378817 0.005328 O\n0.882029 0.380670 0.507531 O\n0.875892 0.876254 0.999962 O\n0.881532 0.880354 0.508013 O\n0.077180 0.096186 0.145417 O\n0.075036 0.084844 0.634926 O\n0.072550 0.584615 0.139839 O\n0.074539 0.584877 0.635088 O\n0.577188 0.098206 0.143475 O\n0.584556 0.095608 0.641114 O\n0.582503 0.595778 0.143479 O\n0.574729 0.584912 0.635067 O\n0.440220 0.401276 0.360286 O\n0.439457 0.415939 0.863529 O\n0.441162 0.912335 0.366937 O\n0.438582 0.914855 0.863215 O\n0.941164 0.404759 0.358519 O\n0.938247 0.414801 0.862897 O\n0.939686 0.902085 0.361922 O\n0.936622 0.916495 0.861907 O\n0.332490 0.308457 0.140766 O\n0.324040 0.301139 0.635702 O\n0.327292 0.813425 0.138242 O\n0.323538 0.798956 0.634656 O\n0.830722 0.306144 0.138668 O\n0.825672 0.301395 0.635197 O\n0.823821 0.796628 0.141121 O\n0.823067 0.801046 0.635010 O\n0.194801 0.209394 0.362958 O\n0.189607 0.198419 0.863163 O\n0.191921 0.704115 0.358805 O\n0.190013 0.697365 0.862484 O\n0.698371 0.207253 0.361518 O\n0.691669 0.204091 0.858343 O\n0.695387 0.706938 0.361218 O\n0.686487 0.697147 0.863041 O\n0.456710 0.054258 0.261605 O\n0.442172 0.057842 0.749040 O\n0.447863 0.561813 0.260657 O\n0.442092 0.560904 0.748646 O\n0.949017 0.054252 0.259847 O\n0.940392 0.058778 0.748779 O\n0.935083 0.564001 0.252282 O\n0.942952 0.561230 0.749003 O\n0.187573 0.439093 0.250945 O\n0.192593 0.437763 0.749356 O\n0.198672 0.947449 0.259317 O\n0.190381 0.934953 0.748968 O\n0.687265 0.438075 0.250427 O\n0.693700 0.440378 0.749264 O\n0.689880 0.939702 0.250670 O\n0.683712 0.933043 0.749428 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.868942442532914,
"density_atomic": 0.0696471155909867,
"volume": 2067.5658823498443,
"volume_molar": 8.646647759780809,
"formula_full": "Ba4 Sr28 Mn8 Fe24 O80",
"formula_reduced": "BaSr7Mn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.67412988,
"energy_per_atom": -7.435237013055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -948.22612988,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 151.6630153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.704000Z",
"spacegroup": 1
},
{
"id": "mp-676956",
"created_at": "2022-09-04T14:45:20.653708Z",
"structure_string": "Zn16 B8 H6 O30 F2\n1.0\n4.949075 0.000000 0.000000\n0.000000 6.423726 0.000000\n0.000000 2.300272 23.041669\nZn B H O F\n16 8 6 30 2\ndirect\n0.007101 0.140533 0.980537 Zn\n0.007192 0.139692 0.730993 Zn\n0.519594 0.637246 0.146328 Zn\n0.519557 0.637166 0.896329 Zn\n0.518651 0.635830 0.393797 Zn\n0.520103 0.636868 0.645542 Zn\n0.502616 0.857134 0.518760 Zn\n0.507192 0.860308 0.269007 Zn\n0.507101 0.859467 0.019463 Zn\n0.507096 0.858480 0.769446 Zn\n0.020103 0.363132 0.354458 Zn\n0.018651 0.364170 0.606203 Zn\n0.019557 0.362834 0.103671 Zn\n0.019594 0.362754 0.853672 Zn\n0.002616 0.142866 0.481240 Zn\n0.007096 0.141520 0.230554 Zn\n0.502550 0.193098 0.415474 B\n0.502485 0.192285 0.163903 B\n0.502381 0.191869 0.914021 B\n0.502913 0.190498 0.664455 B\n0.002913 0.809502 0.335545 B\n0.002550 0.806902 0.584526 B\n0.002381 0.808131 0.085979 B\n0.002485 0.807715 0.836097 B\n0.679407 0.516940 0.245203 H\n0.678928 0.516912 0.995085 H\n0.677398 0.517039 0.744562 H\n0.177398 0.482961 0.255438 H\n0.178928 0.483088 0.004915 H\n0.179407 0.483060 0.754797 H\n0.724514 0.825086 0.589382 O\n0.725352 0.833431 0.340623 O\n0.724701 0.830773 0.091238 O\n0.724708 0.830419 0.841227 O\n0.634457 0.342881 0.127270 O\n0.634616 0.342362 0.877383 O\n0.636211 0.343546 0.378891 O\n0.634006 0.341760 0.628111 O\n0.636784 0.072380 0.958321 O\n0.638656 0.067263 0.457976 O\n0.637468 0.072716 0.208060 O\n0.638429 0.070170 0.708458 O\n0.514746 0.595841 0.231597 O\n0.513895 0.596326 0.730967 O\n0.514696 0.596027 0.981553 O\n0.224514 0.174914 0.410618 O\n0.224708 0.169581 0.158773 O\n0.224701 0.169227 0.908762 O\n0.225352 0.166569 0.659377 O\n0.134006 0.658240 0.371889 O\n0.136211 0.656454 0.621109 O\n0.134616 0.657638 0.122617 O\n0.134457 0.657119 0.872730 O\n0.138429 0.929830 0.291542 O\n0.138656 0.932737 0.542024 O\n0.137468 0.927284 0.791940 O\n0.136784 0.927620 0.041679 O\n0.013895 0.403674 0.269033 O\n0.014696 0.403973 0.018447 O\n0.014746 0.404159 0.768403 O\n0.521789 0.606146 0.477807 F\n0.021789 0.393854 0.522193 F\n",
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"elements": [
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"B",
"H",
"O",
"F"
],
"chemical_system": "B-F-H-O-Zn",
"density": 3.7563145045214936,
"density_atomic": 0.08463825726879186,
"volume": 732.5292604159145,
"volume_molar": 7.115152124263441,
"formula_full": "Zn16 B8 H6 O30 F2",
"formula_reduced": "Zn8B4H3O15F",
"formula_anonymous": "AB3C4D8E15",
"energy": -376.45760607,
"energy_per_atom": -6.071896872096774,
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"updated_at": "2021-11-28T01:37:06.761000Z",
"spacegroup": 4
},
{
"id": "mp-1195322",
"created_at": "2022-09-04T14:45:19.012306Z",
"structure_string": "Rb2 Pd1 S8 O26\n1.0\n-7.722498 0.000000 0.000000\n2.637395 8.456694 0.000000\n-0.177144 -3.013149 -9.042874\nRb Pd S O\n2 1 8 26\ndirect\n0.132072 0.269829 0.884432 Rb\n0.867928 0.730171 0.115568 Rb\n0.500000 0.500000 0.500000 Pd\n0.670042 0.360055 0.708218 S\n0.329958 0.639945 0.291782 S\n0.875725 0.191129 0.482936 S\n0.124275 0.808871 0.517064 S\n0.388548 0.151609 0.225698 S\n0.611452 0.848391 0.774302 S\n0.787936 0.222395 0.196752 S\n0.212064 0.777605 0.803248 S\n0.700263 0.186375 0.572483 O\n0.299737 0.813625 0.427517 O\n0.700080 0.484556 0.626679 O\n0.299920 0.515444 0.373321 O\n0.814147 0.409753 0.821892 O\n0.185853 0.590247 0.178108 O\n0.847802 0.299331 0.376103 O\n0.152198 0.700669 0.623897 O\n0.037408 0.296197 0.574510 O\n0.962592 0.703803 0.425490 O\n0.485647 0.290828 0.736829 O\n0.514353 0.709172 0.263171 O\n0.853545 0.023412 0.395318 O\n0.146455 0.976588 0.604682 O\n0.423703 0.247104 0.386495 O\n0.576297 0.752896 0.613505 O\n0.594433 0.094592 0.187159 O\n0.405567 0.905408 0.812841 O\n0.783036 0.366424 0.161449 O\n0.216964 0.633576 0.838551 O\n0.905795 0.128375 0.128241 O\n0.094205 0.871625 0.871759 O\n0.380213 0.244692 0.127920 O\n0.619787 0.755308 0.872080 O\n0.266286 0.986762 0.198713 O\n0.733714 0.013238 0.801287 O\n",
"nsites": 37,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-Pd-Rb-S",
"density": 2.6708149370756815,
"density_atomic": 0.06265227186321436,
"volume": 590.561186364962,
"volume_molar": 9.61200700454701,
"formula_full": "Rb2 Pd1 S8 O26",
"formula_reduced": "Rb2Pd(S4O13)2",
"formula_anonymous": "AB2C8D26",
"energy": -233.14674913,
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"energy_above_hull": null,
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"energy_uncorrected": -215.28474913,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.937000Z",
"spacegroup": 2
},
{
"id": "mp-11442",
"created_at": "2022-09-04T14:45:19.014947Z",
"structure_string": "Ho4 Ga4 Ni4\n1.0\n4.276434 0.000000 0.000000\n0.000000 6.792586 0.000000\n0.000000 0.000000 7.346059\nHo Ga Ni\n4 4 4\ndirect\n0.250000 0.519298 0.694217 Ho\n0.250000 0.019298 0.805783 Ho\n0.750000 0.980702 0.194217 Ho\n0.750000 0.480702 0.305783 Ho\n0.750000 0.326989 0.924111 Ga\n0.250000 0.173011 0.424111 Ga\n0.750000 0.826989 0.575889 Ga\n0.250000 0.673011 0.075889 Ga\n0.250000 0.285773 0.097868 Ni\n0.250000 0.785773 0.402132 Ni\n0.750000 0.714227 0.902132 Ni\n0.750000 0.214227 0.597868 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ho-Ni",
"density": 9.131013689509514,
"density_atomic": 0.056235416307415326,
"volume": 213.3886576815055,
"volume_molar": 10.708804442879012,
"formula_full": "Ho4 Ga4 Ni4",
"formula_reduced": "HoGaNi",
"formula_anonymous": "ABC",
"energy": -61.3459446,
"energy_per_atom": -5.11216205,
"energy_above_hull": null,
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"energy_uncorrected": -61.3459446,
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"updated_at": "2021-11-28T01:37:06.294000Z",
"spacegroup": 62
},
{
"id": "mp-1173261",
"created_at": "2022-09-04T14:45:19.020624Z",
"structure_string": "Sr4 Nd2 Nb2 Cu4 O16\n1.0\n5.320910 -0.081421 -1.540189\n-0.361214 5.309259 -1.540189\n0.746845 0.787223 12.430686\nSr Nd Nb Cu O\n4 2 2 4 16\ndirect\n0.588865 0.088865 0.198565 Sr\n0.911939 0.411939 0.800644 Sr\n0.088061 0.588061 0.199356 Sr\n0.411135 0.911135 0.801435 Sr\n0.249425 0.749425 0.500135 Nd\n0.750575 0.250575 0.499865 Nd\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.671834 0.671435 0.353369 Cu\n0.828565 0.828166 0.646631 Cu\n0.171435 0.171834 0.353369 Cu\n0.328166 0.328565 0.646631 Cu\n0.186181 0.313819 0.000000 O\n0.437294 0.422649 0.369868 O\n0.592335 0.568379 0.166163 O\n0.577671 0.077671 0.633357 O\n0.681802 0.181802 0.990974 O\n0.941652 0.441652 0.372713 O\n0.931621 0.907665 0.833837 O\n0.068379 0.092335 0.166163 O\n0.077351 0.062706 0.630132 O\n0.318198 0.818198 0.009026 O\n0.422329 0.922329 0.366643 O\n0.407665 0.431621 0.833837 O\n0.562706 0.577351 0.630132 O\n0.813819 0.686181 0.000000 O\n0.922649 0.937294 0.369868 O\n0.058348 0.558348 0.627287 O\n",
"nsites": 28,
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"elements": [
"Sr",
"Nd",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-Nd-O-Sr",
"density": 6.091738140349325,
"density_atomic": 0.07694577589443903,
"volume": 363.8926201538712,
"volume_molar": 7.826473500327946,
"formula_full": "Sr4 Nd2 Nb2 Cu4 O16",
"formula_reduced": "Sr2NdNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -207.38884281,
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"energy_above_hull": null,
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"energy_uncorrected": -196.39684281,
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"updated_at": "2021-11-28T01:37:04.182000Z",
"spacegroup": 12
},
{
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