HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=54",
"results": [
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
"energy_per_atom": -5.449973000604396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
},
{
"id": "mp-1217310",
"created_at": "2022-09-04T14:43:59.518829Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n-2.786376 2.787067 3.824900\n2.786376 -2.787067 3.824900\n2.786376 2.787067 -3.824900\nTh Mn Al\n2 2 2\ndirect\n0.135241 0.885241 0.250000 Th\n0.864759 0.114759 0.750000 Th\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Th",
"density": 8.775723828358029,
"density_atomic": 0.050499147188326154,
"volume": 118.81388764099793,
"volume_molar": 11.925232593615233,
"formula_full": "Th2 Mn2 Al2",
"formula_reduced": "ThMnAl",
"formula_anonymous": "ABC",
"energy": -41.91959077,
"energy_per_atom": -6.9865984616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91959077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8825107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.398000Z",
"spacegroup": 74
},
{
"id": "mp-1100606",
"created_at": "2022-09-04T14:43:59.529598Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.884529 0.000000 0.000000\n0.000000 8.406600 0.000000\n0.000000 0.064767 11.820084\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.749413 0.880713 Li\n0.500000 0.252277 0.628231 Li\n0.500000 0.748486 0.373629 Li\n0.000000 0.509290 0.004093 Li\n0.000000 0.997108 0.751691 Li\n0.000000 0.504673 0.499702 Li\n0.500000 0.253908 0.122082 Li\n0.000000 0.985805 0.244579 Li\n0.500000 0.749659 0.121542 Li\n0.000000 0.990301 0.002082 Mn\n0.500000 0.253694 0.374264 Mn\n0.000000 0.500905 0.751303 Co\n0.000000 0.997448 0.500932 Co\n0.000000 0.527928 0.242498 Co\n0.500000 0.251293 0.875486 Co\n0.500000 0.746463 0.623800 Co\n0.500000 0.004245 0.887245 O\n0.500000 0.503577 0.633743 O\n0.500000 0.016218 0.390222 O\n0.000000 0.772446 0.999445 O\n0.000000 0.252597 0.754507 O\n0.000000 0.750655 0.504978 O\n0.500000 0.494813 0.133105 O\n0.000000 0.241822 0.265941 O\n0.500000 0.493941 0.867816 O\n0.500000 0.995421 0.610771 O\n0.500000 0.477956 0.366349 O\n0.000000 0.233297 0.994207 O\n0.000000 0.746682 0.741987 O\n0.000000 0.253654 0.486008 O\n0.500000 0.002860 0.111911 O\n0.000000 0.741168 0.255139 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.188634050135404,
"density_atomic": 0.11164367463963072,
"volume": 286.62618015119324,
"volume_molar": 5.394072507411262,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.66212128,
"energy_per_atom": -6.52069129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.14412128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.916000Z",
"spacegroup": 6
},
{
"id": "mp-1209865",
"created_at": "2022-09-04T14:43:59.531821Z",
"structure_string": "Nb4 Se4 Br4\n1.0\n0.000000 5.280063 5.280063\n5.280063 0.000000 5.280063\n5.280063 5.280063 0.000000\nNb Se Br\n4 4 4\ndirect\n0.351710 0.351710 0.351710 Nb\n0.351710 0.351710 0.944871 Nb\n0.351710 0.944871 0.351710 Nb\n0.944871 0.351710 0.351710 Nb\n0.115401 0.115401 0.115401 Se\n0.115401 0.115401 0.653796 Se\n0.115401 0.653796 0.115401 Se\n0.653796 0.115401 0.115401 Se\n0.619148 0.619148 0.619148 Br\n0.619148 0.619148 0.142555 Br\n0.619148 0.142555 0.619148 Br\n0.142555 0.619148 0.619148 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 5.680236461322882,
"density_atomic": 0.040759977641522366,
"volume": 294.40644216093847,
"volume_molar": 14.77464196119975,
"formula_full": "Nb4 Se4 Br4",
"formula_reduced": "NbSeBr",
"formula_anonymous": "ABC",
"energy": -75.60962261,
"energy_per_atom": -6.300801884166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.58562261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.666000Z",
"spacegroup": 216
},
{
"id": "mp-3094",
"created_at": "2022-09-04T14:43:59.532456Z",
"structure_string": "Sr4 Al8 O16\n1.0\n8.917606 0.000000 0.000000\n0.000000 5.213886 0.000000\n0.000000 0.524083 8.531299\nSr Al O\n4 8 16\ndirect\n0.490579 0.201467 0.972778 Sr\n0.990579 0.798533 0.027222 Sr\n0.497280 0.253801 0.514383 Sr\n0.997280 0.746199 0.485617 Sr\n0.668320 0.795717 0.318779 Al\n0.168320 0.204283 0.681221 Al\n0.168259 0.220226 0.292669 Al\n0.668259 0.779774 0.707331 Al\n0.337574 0.725762 0.200450 Al\n0.837574 0.274238 0.799550 Al\n0.330705 0.715203 0.810876 Al\n0.830705 0.284797 0.189124 Al\n0.384109 0.643657 0.008625 O\n0.884109 0.356343 0.991375 O\n0.714354 0.881386 0.511211 O\n0.214354 0.118614 0.488789 O\n0.167245 0.909885 0.798288 O\n0.667245 0.090115 0.201712 O\n0.797076 0.939384 0.824245 O\n0.297076 0.060616 0.175755 O\n0.484662 0.900615 0.735586 O\n0.984662 0.099385 0.264414 O\n0.990121 0.351604 0.673815 O\n0.490121 0.648396 0.326185 O\n0.170823 0.560937 0.264252 O\n0.670823 0.439063 0.735748 O\n0.314694 0.414184 0.729600 O\n0.814694 0.585816 0.270400 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.442440213941148,
"density_atomic": 0.07058835427059083,
"volume": 396.6659980861123,
"volume_molar": 8.531351697073069,
"formula_full": "Sr4 Al8 O16",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -212.74907521,
"energy_per_atom": -7.5981812575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.75707521,
"band_gap": 4.142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.799000Z",
"spacegroup": 4
},
{
"id": "mp-1247226",
"created_at": "2022-09-04T14:43:59.544944Z",
"structure_string": "Mg2 Sc3 V1 S8\n1.0\n6.517260 -0.000744 3.762393\n2.174764 6.071020 3.757063\n0.004508 -0.003340 7.516972\nMg Sc V S\n2 3 1 8\ndirect\n0.875094 0.874469 0.875228 Mg\n0.124917 0.125531 0.124770 Mg\n0.500011 0.499995 0.499986 Sc\n0.499992 0.499999 0.000000 Sc\n0.999981 0.500012 0.500017 Sc\n0.500000 0.999998 0.500004 V\n0.735269 0.753197 0.735200 S\n0.264966 0.246447 0.723474 S\n0.257840 0.726725 0.257835 S\n0.723539 0.246411 0.264979 S\n0.742152 0.273271 0.742150 S\n0.276465 0.753583 0.735017 S\n0.264727 0.246797 0.264821 S\n0.735051 0.753559 0.276521 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"V",
"S"
],
"chemical_system": "Mg-S-Sc-V",
"density": 2.741323582443958,
"density_atomic": 0.04707729467979621,
"volume": 297.38327351270397,
"volume_molar": 12.792028091164877,
"formula_full": "Mg2 Sc3 V1 S8",
"formula_reduced": "Mg2Sc3VS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.32246841,
"energy_per_atom": -6.451604886428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.29846841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.833000Z",
"spacegroup": 166
},
{
"id": "mp-20458",
"created_at": "2022-09-04T14:43:59.566073Z",
"structure_string": "Pt1 Pb1 F6\n1.0\n3.216791 -3.720179 0.000000\n3.216791 3.720179 0.000000\n-1.085550 0.000000 4.796776\nPt Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pb\n0.706612 0.706612 0.059885 F\n0.059885 0.706612 0.706612 F\n0.940115 0.293388 0.293388 F\n0.293388 0.293388 0.940115 F\n0.293388 0.940115 0.293388 F\n0.706612 0.059885 0.706612 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pt",
"Pb",
"F"
],
"chemical_system": "F-Pb-Pt",
"density": 7.467299809459822,
"density_atomic": 0.06968252370111402,
"volume": 114.806404462531,
"volume_molar": 8.642254097785674,
"formula_full": "Pt1 Pb1 F6",
"formula_reduced": "PtPbF6",
"formula_anonymous": "ABC6",
"energy": -37.98072385,
"energy_per_atom": -4.74759048125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.20872385,
"band_gap": 1.9711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.799000Z",
"spacegroup": 166
},
{
"id": "mp-1219522",
"created_at": "2022-09-04T14:43:59.572284Z",
"structure_string": "Ru1 Rh4\n1.0\n11.075439 -1.361274 0.000000\n11.075439 1.361274 0.000000\n10.908125 0.000000 2.351852\nRu Rh\n1 4\ndirect\n0.000000 0.000000 0.000000 Ru\n0.601067 0.601067 0.601067 Rh\n0.199809 0.199809 0.199809 Rh\n0.800191 0.800191 0.800191 Rh\n0.398933 0.398933 0.398933 Rh\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ru",
"Rh"
],
"chemical_system": "Rh-Ru",
"density": 12.004916811807648,
"density_atomic": 0.07050558510546272,
"volume": 70.91636772492515,
"volume_molar": 8.541366972548406,
"formula_full": "Ru1 Rh4",
"formula_reduced": "RuRh4",
"formula_anonymous": "AB4",
"energy": -38.66388809,
"energy_per_atom": -7.732777618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.66388809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.955000Z",
"spacegroup": 166
},
{
"id": "mp-1184804",
"created_at": "2022-09-04T14:43:59.573771Z",
"structure_string": "K8\n1.0\n4.535392 -6.424264 0.000000\n4.535392 6.424264 0.000000\n0.000000 0.000000 10.114030\nK\n8\ndirect\n0.745710 0.254290 0.500000 K\n0.254290 0.745710 0.500000 K\n0.763462 0.763462 0.263658 K\n0.263462 0.263462 0.236342 K\n0.754290 0.245710 0.000000 K\n0.245710 0.754290 0.000000 K\n0.736538 0.736538 0.763658 K\n0.236538 0.236538 0.736342 K\n",
"nsites": 8,
"nelements": 1,
"elements": [
"K"
],
"chemical_system": "K",
"density": 0.8812609303512656,
"density_atomic": 0.013573678064514032,
"volume": 589.3759938888323,
"volume_molar": 44.3663149470431,
"formula_full": "K8",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -8.74609609,
"energy_per_atom": -1.09326201125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.74609609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.010000Z",
"spacegroup": 64
},
{
"id": "mp-1742",
"created_at": "2022-09-04T14:43:59.579431Z",
"structure_string": "Gd1 Rh1\n1.0\n3.475577 0.000000 0.000000\n0.000000 3.475577 0.000000\n0.000000 0.000000 3.475577\nGd Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Gd",
"Rh"
],
"chemical_system": "Gd-Rh",
"density": 10.289668077613209,
"density_atomic": 0.04763753182883269,
"volume": 41.983703252851925,
"volume_molar": 12.641588530737208,
"formula_full": "Gd1 Rh1",
"formula_reduced": "GdRh",
"formula_anonymous": "AB",
"energy": -23.04513705,
"energy_per_atom": -11.522568525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.04513705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0182627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.751000Z",
"spacegroup": 221
},
{
"id": "mp-557963",
"created_at": "2022-09-04T14:43:59.583094Z",
"structure_string": "Cr16 Si8 Br8 O28\n1.0\n13.070691 0.000000 0.000000\n0.000000 6.550929 0.000000\n0.000000 0.298079 10.704774\nCr Si Br O\n16 8 8 28\ndirect\n0.887340 0.155997 0.092545 Cr\n0.112660 0.155997 0.592545 Cr\n0.638378 0.189479 0.117006 Cr\n0.722794 0.821494 0.918734 Cr\n0.277206 0.821494 0.418734 Cr\n0.627909 0.216233 0.614639 Cr\n0.361622 0.189479 0.617006 Cr\n0.372091 0.216233 0.114639 Cr\n0.767834 0.548788 0.417626 Cr\n0.232166 0.548788 0.917626 Cr\n0.128526 0.191535 0.099610 Cr\n0.963296 0.816824 0.410826 Cr\n0.455476 0.556866 0.317356 Cr\n0.871474 0.191535 0.599610 Cr\n0.036704 0.816824 0.910826 Cr\n0.544524 0.556866 0.817356 Cr\n0.239137 0.324583 0.362685 Si\n0.998726 0.322677 0.855091 Si\n0.001274 0.322677 0.355091 Si\n0.505040 0.065925 0.873297 Si\n0.494960 0.065925 0.373297 Si\n0.760863 0.324583 0.862685 Si\n0.739018 0.059255 0.353336 Si\n0.260982 0.059255 0.853336 Si\n0.121985 0.802478 0.222550 Br\n0.121638 0.744206 0.568930 Br\n0.368478 0.578297 0.705974 Br\n0.631522 0.578297 0.205974 Br\n0.386987 0.644854 0.053393 Br\n0.878015 0.802478 0.722550 Br\n0.878362 0.744206 0.068930 Br\n0.613013 0.644854 0.553393 Br\n0.226589 0.167294 0.720003 O\n0.263400 0.131381 0.464385 O\n0.021624 0.127534 0.958089 O\n0.000146 0.253238 0.710392 O\n0.804131 0.854052 0.389027 O\n0.195869 0.854052 0.889027 O\n0.504784 0.149097 0.016873 O\n0.119155 0.379027 0.396306 O\n0.384918 0.024023 0.827574 O\n0.252821 0.226748 0.968325 O\n0.978376 0.127534 0.458089 O\n0.880845 0.379027 0.896306 O\n0.243652 0.255733 0.218376 O\n0.615082 0.024023 0.327574 O\n0.688890 0.519960 0.892726 O\n0.455239 0.248559 0.276053 O\n0.311110 0.519960 0.392726 O\n0.999854 0.253238 0.210392 O\n0.925288 0.511388 0.389194 O\n0.773411 0.167294 0.220003 O\n0.747179 0.226748 0.468325 O\n0.756348 0.255733 0.718376 O\n0.426856 0.859973 0.356482 O\n0.074712 0.511388 0.889194 O\n0.495216 0.149097 0.516873 O\n0.544761 0.248559 0.776053 O\n0.736600 0.131381 0.964385 O\n0.573144 0.859973 0.856482 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cr",
"Si",
"Br",
"O"
],
"chemical_system": "Br-Cr-O-Si",
"density": 3.883844879186213,
"density_atomic": 0.06545944325766026,
"volume": 916.5980798802259,
"volume_molar": 9.199804428974074,
"formula_full": "Cr16 Si8 Br8 O28",
"formula_reduced": "Cr4Si2Br2O7",
"formula_anonymous": "A2B2C4D7",
"energy": -489.87079395000006,
"energy_per_atom": -8.164513232500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.37879395,
"band_gap": 2.2567,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9979151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.846000Z",
"spacegroup": 7
},
{
"id": "mp-1027391",
"created_at": "2022-09-04T14:43:57.572221Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610105 -2.788784 0.000000\n1.610105 2.788784 0.000000\n0.000000 0.000000 36.375266\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093910 Mo\n0.333333 0.666667 0.281798 Mo\n0.000000 0.000000 0.469670 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.328801 Se\n0.000000 0.000000 0.234779 Se\n0.000000 0.000000 0.700497 S\n0.333333 0.666667 0.051110 S\n0.333333 0.666667 0.426739 S\n0.333333 0.666667 0.136711 S\n0.333333 0.666667 0.512608 S\n0.000000 0.000000 0.614583 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.625122000937525,
"density_atomic": 0.03673465756397386,
"volume": 326.6669895888332,
"volume_molar": 16.393621607911737,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.77343014,
"energy_per_atom": -7.7311191783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81143014,
"band_gap": 0.8227000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.621000Z",
"spacegroup": 156
}
]
}