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=-energy_above_hull&page=12143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12141",
"results": [
{
"id": "mp-1173168",
"created_at": "2022-09-04T14:41:56.491064Z",
"structure_string": "Sr5 La5 Ta5 Ni5 O30\n1.0\n2.833018 14.820955 0.000000\n-2.833018 14.820955 0.000000\n0.000000 2.162206 7.716071\nSr La Ta Ni O\n5 5 5 5 30\ndirect\n0.501987 0.501987 0.256712 Sr\n0.899142 0.899142 0.840949 Sr\n0.303704 0.303704 0.449076 Sr\n0.895379 0.895379 0.361521 Sr\n0.503188 0.503188 0.740956 Sr\n0.697728 0.697728 0.045128 La\n0.299400 0.299400 0.945329 La\n0.105569 0.105569 0.656702 La\n0.691156 0.691156 0.576343 La\n0.099822 0.099822 0.147986 La\n0.999989 0.999989 0.002952 Ta\n0.999747 0.999747 0.499855 Ta\n0.397613 0.397613 0.105264 Ta\n0.799480 0.799480 0.700425 Ta\n0.202274 0.202274 0.302891 Ta\n0.400954 0.400954 0.599532 Ni\n0.798828 0.798828 0.198416 Ni\n0.200482 0.200482 0.801550 Ni\n0.600195 0.600195 0.400359 Ni\n0.599754 0.599754 0.900375 Ni\n0.706593 0.199352 0.580206 O\n0.984030 0.984030 0.262393 O\n0.015706 0.015706 0.734977 O\n0.199352 0.706593 0.580206 O\n0.199928 0.701561 0.009214 O\n0.104988 0.597159 0.182821 O\n0.384903 0.384903 0.871412 O\n0.413590 0.413590 0.326803 O\n0.701561 0.199928 0.009214 O\n0.597159 0.104988 0.182821 O\n0.599548 0.095357 0.620696 O\n0.504223 0.996303 0.803544 O\n0.781231 0.781231 0.478398 O\n0.813906 0.813906 0.930567 O\n0.095357 0.599548 0.620696 O\n0.996303 0.504223 0.803544 O\n0.909229 0.396556 0.397654 O\n0.005054 0.492784 0.192306 O\n0.180957 0.180957 0.079219 O\n0.218047 0.218047 0.523059 O\n0.492784 0.005054 0.192306 O\n0.396556 0.909229 0.397654 O\n0.395238 0.905675 0.799894 O\n0.285550 0.810832 0.994839 O\n0.586738 0.586738 0.662168 O\n0.618555 0.618555 0.132570 O\n0.905675 0.395238 0.799894 O\n0.810832 0.285550 0.994839 O\n0.814903 0.285111 0.401883 O\n0.285111 0.814903 0.401883 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ta",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr-Ta",
"density": 7.203270808180072,
"density_atomic": 0.0771646287278884,
"volume": 647.9652766336616,
"volume_molar": 7.804276206960498,
"formula_full": "Sr5 La5 Ta5 Ni5 O30",
"formula_reduced": "SrLaTaNiO6",
"formula_anonymous": "ABCDE6",
"energy": -425.97549105,
"energy_per_atom": -8.519509821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.66049105,
"band_gap": 2.2954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.947000Z",
"spacegroup": 8
},
{
"id": "mp-3974",
"created_at": "2022-09-04T14:41:56.497136Z",
"structure_string": "Ba60 B48 O132\n1.0\n9.738237 0.000000 0.000000\n0.000000 16.924484 0.000000\n0.000000 0.000000 23.203220\nB O Ba\n48 132 60\ndirect\n0.123820 0.991614 0.158000 B\n0.623820 0.508386 0.842000 B\n0.876180 0.491614 0.342000 B\n0.376180 0.008386 0.658000 B\n0.058971 0.690600 0.491373 B\n0.558971 0.809400 0.508627 B\n0.941029 0.190600 0.008627 B\n0.441029 0.309400 0.991373 B\n0.075498 0.305100 0.507698 B\n0.575498 0.194900 0.492302 B\n0.924502 0.805100 0.992302 B\n0.424502 0.694900 0.007698 B\n0.136411 0.007257 0.840466 B\n0.636411 0.492743 0.159534 B\n0.863589 0.507257 0.659534 B\n0.363589 0.992743 0.340466 B\n0.109945 0.004607 0.515087 B\n0.609945 0.495393 0.484913 B\n0.890055 0.504607 0.984913 B\n0.390055 0.995393 0.015087 B\n0.225529 0.576316 0.761391 B\n0.725529 0.923684 0.238609 B\n0.774471 0.076316 0.738609 B\n0.274471 0.423684 0.261391 B\n0.067455 0.325226 0.151199 B\n0.567455 0.174774 0.848801 B\n0.932545 0.825226 0.348801 B\n0.432545 0.674774 0.651199 B\n0.072386 0.685150 0.815356 B\n0.572386 0.814850 0.184644 B\n0.927614 0.185150 0.684644 B\n0.427614 0.314850 0.315356 B\n0.055427 0.316655 0.824644 B\n0.555427 0.183345 0.175356 B\n0.944573 0.816655 0.675356 B\n0.444573 0.683345 0.324644 B\n0.048658 0.686925 0.173221 B\n0.548658 0.813075 0.826779 B\n0.951342 0.186925 0.326779 B\n0.451342 0.313075 0.673221 B\n0.128178 0.529432 0.928656 B\n0.628178 0.970568 0.071344 B\n0.871822 0.029432 0.571344 B\n0.371822 0.470568 0.428656 B\n0.150380 0.455564 0.092892 B\n0.650380 0.044436 0.907108 B\n0.849620 0.955564 0.407108 B\n0.349620 0.544436 0.592892 B\n0.106323 0.348312 0.557068 O\n0.606323 0.151688 0.442932 O\n0.893677 0.848312 0.942932 O\n0.393677 0.651688 0.057068 O\n0.140545 0.266500 0.857258 O\n0.640545 0.233500 0.142742 O\n0.859455 0.766500 0.642742 O\n0.359455 0.733500 0.357258 O\n0.090941 0.658449 0.438049 O\n0.590941 0.841551 0.561951 O\n0.909059 0.158449 0.061951 O\n0.409059 0.341551 0.938049 O\n0.139209 0.749774 0.515378 O\n0.639209 0.750226 0.484622 O\n0.860791 0.249774 0.984622 O\n0.360791 0.250226 0.015378 O\n0.112067 0.354361 0.776822 O\n0.612067 0.145639 0.223178 O\n0.887933 0.854361 0.723178 O\n0.387933 0.645639 0.276822 O\n0.080965 0.826856 0.660664 O\n0.580965 0.673144 0.339336 O\n0.919035 0.326856 0.839336 O\n0.419035 0.173144 0.160664 O\n0.041744 0.824714 0.024116 O\n0.541744 0.675286 0.975884 O\n0.958256 0.324714 0.475884 O\n0.458256 0.175286 0.524116 O\n0.234857 0.577701 0.943865 O\n0.734857 0.922299 0.056135 O\n0.765143 0.077701 0.556135 O\n0.265143 0.422299 0.443865 O\n0.051634 0.000637 0.888445 O\n0.551634 0.499363 0.111555 O\n0.948366 0.500637 0.611555 O\n0.448366 0.999363 0.388445 O\n0.153629 0.457406 0.278938 O\n0.653629 0.042594 0.721062 O\n0.846371 0.957406 0.221062 O\n0.346371 0.542594 0.778938 O\n0.160884 0.921084 0.184446 O\n0.660884 0.578916 0.815554 O\n0.839116 0.421084 0.315554 O\n0.339116 0.078916 0.684446 O\n0.159454 0.727214 0.147911 O\n0.659454 0.772786 0.852089 O\n0.840546 0.227214 0.352089 O\n0.340546 0.272786 0.647911 O\n0.245290 0.427916 0.054892 O\n0.745290 0.072084 0.945108 O\n0.754710 0.927916 0.445108 O\n0.254710 0.572084 0.554892 O\n0.102248 0.924350 0.513124 O\n0.602248 0.575650 0.486876 O\n0.897752 0.424350 0.986876 O\n0.397752 0.075650 0.013124 O\n0.065394 0.647521 0.225224 O\n0.565394 0.852479 0.774776 O\n0.934606 0.147521 0.274776 O\n0.434606 0.352479 0.725224 O\n0.059200 0.164321 0.979376 O\n0.559200 0.335679 0.020624 O\n0.940800 0.664321 0.520624 O\n0.440800 0.835679 0.479376 O\n0.158398 0.242431 0.490731 O\n0.658398 0.257569 0.509269 O\n0.841602 0.742431 0.009269 O\n0.341602 0.757569 0.990731 O\n0.079753 0.189829 0.353408 O\n0.579753 0.310171 0.646592 O\n0.920247 0.689829 0.146592 O\n0.420247 0.810171 0.853408 O\n0.996942 0.550544 0.956153 O\n0.496942 0.949456 0.043847 O\n0.003058 0.050544 0.543847 O\n0.503058 0.449456 0.456153 O\n0.132792 0.466454 0.892249 O\n0.632792 0.033546 0.107751 O\n0.867208 0.966454 0.607751 O\n0.367208 0.533546 0.392249 O\n0.149989 0.063929 0.185356 O\n0.649989 0.436071 0.814644 O\n0.850011 0.563929 0.314644 O\n0.350011 0.936071 0.685356 O\n0.169441 0.939649 0.808534 O\n0.669441 0.560351 0.191466 O\n0.830559 0.439649 0.691466 O\n0.330559 0.060351 0.308534 O\n0.041600 0.139341 0.678634 O\n0.541600 0.360659 0.321366 O\n0.958400 0.639341 0.821366 O\n0.458400 0.860659 0.178634 O\n0.191945 0.079878 0.824694 O\n0.691945 0.420122 0.175306 O\n0.808055 0.579878 0.675306 O\n0.308055 0.920122 0.324694 O\n0.061367 0.991399 0.104350 O\n0.561367 0.508601 0.895650 O\n0.938633 0.491399 0.395650 O\n0.438633 0.008601 0.604350 O\n0.135037 0.546487 0.722503 O\n0.635037 0.953513 0.277497 O\n0.864963 0.046487 0.777497 O\n0.364963 0.453513 0.222503 O\n0.131419 0.531540 0.110927 O\n0.631419 0.968460 0.889073 O\n0.868581 0.031540 0.389073 O\n0.368581 0.468460 0.610927 O\n0.196328 0.652791 0.788488 O\n0.696328 0.847209 0.211512 O\n0.803672 0.152791 0.711512 O\n0.303672 0.347209 0.288488 O\n0.054217 0.399153 0.119334 O\n0.554217 0.100847 0.880666 O\n0.945783 0.899153 0.380666 O\n0.445783 0.600847 0.619334 O\n0.084271 0.761981 0.831593 O\n0.584271 0.738019 0.168407 O\n0.915729 0.261981 0.668407 O\n0.415729 0.238019 0.331593 O\n0.183567 0.281318 0.148378 O\n0.683567 0.218682 0.851622 O\n0.816433 0.781318 0.351622 O\n0.316433 0.718682 0.648378 O\n0.214231 0.048962 0.493493 O\n0.714231 0.451038 0.506507 O\n0.785769 0.548962 0.006507 O\n0.285769 0.951038 0.993493 O\n0.048093 0.806174 0.319028 O\n0.548093 0.693826 0.680972 O\n0.951907 0.306174 0.180972 O\n0.451907 0.193826 0.819028 O\n0.224266 0.192879 0.249471 Ba\n0.724266 0.307121 0.750529 Ba\n0.775734 0.692879 0.250529 Ba\n0.275734 0.807121 0.749471 Ba\n0.392277 0.344099 0.537983 Ba\n0.892277 0.155901 0.462017 Ba\n0.607723 0.844099 0.962017 Ba\n0.107723 0.655901 0.037983 Ba\n0.307237 0.149929 0.415417 Ba\n0.807237 0.350071 0.584583 Ba\n0.692763 0.649929 0.084583 Ba\n0.192763 0.850071 0.915417 Ba\n0.590533 0.145098 0.630496 Ba\n0.090533 0.354902 0.369504 Ba\n0.409467 0.645098 0.869504 Ba\n0.909467 0.854902 0.130496 Ba\n0.560965 0.512800 0.297744 Ba\n0.060965 0.987200 0.702256 Ba\n0.439035 0.012800 0.202256 Ba\n0.939035 0.487200 0.797744 Ba\n0.715282 0.346649 0.415435 Ba\n0.215282 0.153351 0.584565 Ba\n0.284718 0.846649 0.084565 Ba\n0.784718 0.653351 0.915435 Ba\n0.538681 0.005120 0.497982 Ba\n0.038681 0.494880 0.502018 Ba\n0.461319 0.505120 0.002018 Ba\n0.961319 0.994880 0.997982 Ba\n0.643105 0.100797 0.333290 Ba\n0.143105 0.399203 0.666710 Ba\n0.356895 0.600797 0.166710 Ba\n0.856895 0.899203 0.833290 Ba\n0.744711 0.297766 0.250063 Ba\n0.244711 0.202234 0.749937 Ba\n0.255289 0.797766 0.249937 Ba\n0.755289 0.702234 0.750063 Ba\n0.210539 0.149052 0.083190 Ba\n0.710539 0.350948 0.916810 Ba\n0.789461 0.649052 0.416810 Ba\n0.289461 0.850948 0.583190 Ba\n0.076034 0.651744 0.629625 Ba\n0.576034 0.848256 0.370375 Ba\n0.923966 0.151744 0.870375 Ba\n0.423966 0.348256 0.129625 Ba\n0.119111 0.340365 0.966165 Ba\n0.619111 0.159635 0.033835 Ba\n0.880889 0.840365 0.533835 Ba\n0.380889 0.659635 0.466165 Ba\n0.147880 0.603017 0.333204 Ba\n0.647880 0.896983 0.666796 Ba\n0.852120 0.103017 0.166796 Ba\n0.352120 0.396983 0.833204 Ba\n0.204006 0.846148 0.417926 Ba\n0.704006 0.653852 0.582074 Ba\n0.795994 0.346148 0.082073 Ba\n0.295994 0.153852 0.917926 Ba\n0.051017 0.996899 0.293739 Ba\n0.551017 0.503101 0.706261 Ba\n0.948983 0.496899 0.206261 Ba\n0.448983 0.003101 0.793739 Ba\n",
"nsites": 240,
"nelements": 3,
"elements": [
"B",
"O",
"Ba"
],
"chemical_system": "B-Ba-O",
"density": 4.720123230830723,
"density_atomic": 0.06275772727026842,
"volume": 3824.2302651660943,
"volume_molar": 9.595855398117646,
"formula_full": "Ba60 B48 O132",
"formula_reduced": "Ba5B4O11",
"formula_anonymous": "A4B5C11",
"energy": -1845.07210683,
"energy_per_atom": -7.687800445125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1754.38810683,
"band_gap": 3.7917,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.116000Z",
"spacegroup": 19
},
{
"id": "mp-29510",
"created_at": "2022-09-04T14:41:56.605142Z",
"structure_string": "Hg4 Te2 O6\n1.0\n3.814998 0.000000 0.000000\n0.000000 6.042433 0.000000\n0.000000 0.000000 11.709466\nHg Te O\n4 2 6\ndirect\n0.053876 0.186224 0.943969 Hg\n0.053876 0.813776 0.056031 Hg\n0.053876 0.186224 0.556031 Hg\n0.053876 0.813776 0.443969 Hg\n0.441476 0.532608 0.750000 Te\n0.441476 0.467392 0.250000 Te\n0.549257 0.768599 0.250000 O\n0.549257 0.231401 0.750000 O\n0.104207 0.519956 0.626288 O\n0.104207 0.519956 0.873712 O\n0.104207 0.480044 0.126288 O\n0.104207 0.480044 0.373712 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hg",
"Te",
"O"
],
"chemical_system": "Hg-O-Te",
"density": 7.096507766975495,
"density_atomic": 0.04445677942605502,
"volume": 269.9250857781906,
"volume_molar": 13.546057176761149,
"formula_full": "Hg4 Te2 O6",
"formula_reduced": "Hg2TeO3",
"formula_anonymous": "AB2C3",
"energy": -48.93241357000001,
"energy_per_atom": -4.077701130833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.81041357,
"band_gap": 2.2142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.565000Z",
"spacegroup": 28
},
{
"id": "mp-1101136",
"created_at": "2022-09-04T14:41:57.209510Z",
"structure_string": "Te6 I24\n1.0\n5.272544 0.000000 0.000000\n0.670154 6.283679 0.000000\n1.187975 0.772522 48.853332\nTe I\n6 24\ndirect\n0.215947 0.710709 0.728689 Te\n0.497006 0.624663 0.628808 Te\n0.837510 0.544625 0.543035 Te\n0.162490 0.455375 0.456965 Te\n0.502994 0.375337 0.371192 Te\n0.784053 0.289291 0.271311 Te\n0.304394 0.404932 0.774193 I\n0.628402 0.389227 0.677323 I\n0.736799 0.920371 0.739739 I\n0.106339 0.912707 0.650257 I\n0.937639 0.329245 0.594646 I\n0.245706 0.252729 0.514036 I\n0.434977 0.833108 0.569772 I\n0.754294 0.747271 0.485964 I\n0.565023 0.166892 0.430228 I\n0.893661 0.087293 0.349743 I\n0.062361 0.670755 0.405354 I\n0.263201 0.079629 0.260261 I\n0.371598 0.610773 0.322677 I\n0.573647 0.921016 0.183316 I\n0.695606 0.595068 0.225807 I\n0.957325 0.799229 0.110195 I\n0.068136 0.438676 0.139302 I\n0.281719 0.724195 0.026025 I\n0.383570 0.370434 0.056623 I\n0.718281 0.275805 0.973975 I\n0.616430 0.629566 0.943377 I\n0.931864 0.561324 0.860698 I\n0.042675 0.200771 0.889805 I\n0.426353 0.078984 0.816684 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Te",
"I"
],
"chemical_system": "I-Te",
"density": 3.910161257536515,
"density_atomic": 0.018535011558019298,
"volume": 1618.558472763417,
"volume_molar": 32.49062317090641,
"formula_full": "Te6 I24",
"formula_reduced": "TeI4",
"formula_anonymous": "AB4",
"energy": -63.20469346,
"energy_per_atom": -2.1068231153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.10869346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.040977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.495000Z",
"spacegroup": 2
},
{
"id": "mp-27907",
"created_at": "2022-09-04T14:41:57.222440Z",
"structure_string": "Sb12 Pb8 S26\n1.0\n3.958408 0.000000 0.000000\n-1.951825 16.910447 0.000000\n-1.969162 -0.576692 17.873647\nSb Pb S\n12 8 26\ndirect\n0.622938 0.754876 0.504344 Sb\n0.795609 0.908729 0.702586 Sb\n0.249679 0.432582 0.053032 Sb\n0.336510 0.362149 0.293542 Sb\n0.248990 0.151031 0.349184 Sb\n0.851139 0.824017 0.893948 Sb\n0.674357 0.668133 0.699372 Sb\n0.157587 0.213590 0.108134 Sb\n0.054843 0.798727 0.305428 Sb\n0.410679 0.282886 0.527736 Sb\n0.081987 0.291750 0.875218 Sb\n0.622945 0.022398 0.187599 Sb\n0.438991 0.779184 0.097026 Pb\n0.239982 0.968426 0.505669 Pb\n0.256775 0.608985 0.897338 Pb\n0.421286 0.121671 0.715251 Pb\n0.072748 0.456133 0.684195 Pb\n0.891163 0.559199 0.215057 Pb\n0.514804 0.074439 0.945107 Pb\n0.976734 0.493812 0.453645 Pb\n0.158353 0.014244 0.290267 S\n0.698675 0.170649 0.217068 S\n0.940237 0.256817 0.617310 S\n0.714875 0.456181 0.963357 S\n0.018536 0.870008 0.167961 S\n0.113271 0.602529 0.616076 S\n0.773299 0.112312 0.433412 S\n0.549933 0.314112 0.786432 S\n0.490390 0.711844 0.260057 S\n0.382945 0.975427 0.785255 S\n0.795382 0.394984 0.189796 S\n0.870311 0.335557 0.400010 S\n0.230406 0.843792 0.601617 S\n0.622694 0.233822 0.009023 S\n0.274579 0.734509 0.800105 S\n0.496735 0.426972 0.561006 S\n0.433026 0.887778 0.975285 S\n0.061362 0.694222 0.422917 S\n0.842298 0.707532 0.972902 S\n0.829573 0.029023 0.626234 S\n0.339556 0.569427 0.101148 S\n0.074925 0.068560 0.077110 S\n0.421244 0.502910 0.333753 S\n0.665139 0.548972 0.776160 S\n0.652806 0.872636 0.425914 S\n0.997704 0.145965 0.844917 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.485576388611861,
"density_atomic": 0.038447580235223204,
"volume": 1196.4342025836454,
"volume_molar": 15.663250387037104,
"formula_full": "Sb12 Pb8 S26",
"formula_reduced": "Sb6Pb4S13",
"formula_anonymous": "A4B6C13",
"energy": -215.14911676000003,
"energy_per_atom": -4.677154712173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.07111676,
"band_gap": 0.9411999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.414000Z",
"spacegroup": 1
},
{
"id": "mp-1097525",
"created_at": "2022-09-04T14:41:57.225470Z",
"structure_string": "Li1 Cu1 Au2\n1.0\n-4.901158 5.260645 7.437928\n4.901158 -5.260645 7.437928\n4.901158 5.260645 -7.437928\nLi Cu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.252391 0.252391 Au\n0.000000 0.747609 0.747609 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Li",
"density": 1.005334254587625,
"density_atomic": 0.0052144718961937685,
"volume": 767.0958976535562,
"volume_molar": 115.48898680220674,
"formula_full": "Li1 Cu1 Au2",
"formula_reduced": "LiCuAu2",
"formula_anonymous": "ABC2",
"energy": -8.63597277,
"energy_per_atom": -2.1589931925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.63597277,
"band_gap": 1.1599999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.991000Z",
"spacegroup": 71
},
{
"id": "mp-761119",
"created_at": "2022-09-04T14:41:57.233118Z",
"structure_string": "Li4 Nb3 Fe2 Ni3 O16\n1.0\n3.028814 5.191479 0.000000\n-3.028814 5.191479 0.000000\n0.000000 0.165883 9.794407\nLi Nb Fe Ni O\n4 3 2 3 16\ndirect\n0.334327 0.334327 0.883702 Li\n0.021634 0.021634 0.986705 Li\n0.007878 0.007878 0.504696 Li\n0.668023 0.668023 0.402114 Li\n0.661108 0.164269 0.215102 Nb\n0.164269 0.661108 0.215102 Nb\n0.824888 0.824888 0.717677 Nb\n0.323532 0.323532 0.511816 Fe\n0.648191 0.648191 0.977981 Fe\n0.173507 0.173507 0.212569 Ni\n0.832396 0.341407 0.712742 Ni\n0.341407 0.832396 0.712742 Ni\n0.664350 0.147887 0.596525 O\n0.488286 0.488286 0.328029 O\n0.343119 0.343119 0.096613 O\n0.997767 0.997767 0.317088 O\n0.004379 0.004379 0.802038 O\n0.147887 0.664350 0.596525 O\n0.489061 0.039026 0.341480 O\n0.039026 0.489061 0.341480 O\n0.841034 0.841034 0.102869 O\n0.161979 0.161979 0.606532 O\n0.967735 0.527926 0.847292 O\n0.527926 0.967735 0.847292 O\n0.664482 0.664482 0.603981 O\n0.827720 0.327601 0.098448 O\n0.520712 0.520712 0.829860 O\n0.327601 0.827720 0.098448 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Nb-Ni-O",
"density": 4.583747566113925,
"density_atomic": 0.09090466760832307,
"volume": 308.0149868722073,
"volume_molar": 6.6246771683356585,
"formula_full": "Li4 Nb3 Fe2 Ni3 O16",
"formula_reduced": "Li4Nb3Fe2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -211.72124045,
"energy_per_atom": -7.561472873214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.59424045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.999062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.704000Z",
"spacegroup": 8
},
{
"id": "mp-759569",
"created_at": "2022-09-04T14:41:57.233059Z",
"structure_string": "Li4 Fe4 Co6 O20\n1.0\n2.912583 0.000000 0.000000\n0.000000 5.205895 0.000000\n0.000000 1.933361 23.755300\nLi Fe Co O\n4 4 6 20\ndirect\n0.500000 0.599426 0.702573 Li\n0.000000 0.600970 0.198899 Li\n0.500000 0.197235 0.898936 Li\n0.000000 0.197843 0.401435 Li\n0.000000 0.887183 0.301103 Fe\n0.000000 0.510909 0.503809 Fe\n0.000000 0.301657 0.095477 Fe\n0.500000 0.101358 0.198627 Fe\n0.500000 0.902695 0.798819 Co\n0.000000 0.705741 0.897946 Co\n0.500000 0.508264 0.996672 Co\n0.500000 0.697959 0.402449 Co\n0.500000 0.292950 0.603339 Co\n0.000000 0.095430 0.701222 Co\n0.500000 0.994052 0.656981 O\n0.500000 0.807275 0.945059 O\n0.000000 0.787350 0.746945 O\n0.000000 0.979602 0.152506 O\n0.000000 0.819543 0.445558 O\n0.500000 0.601195 0.849371 O\n0.500000 0.775625 0.249796 O\n0.500000 0.589489 0.556405 O\n0.000000 0.392592 0.948848 O\n0.000000 0.577643 0.359438 O\n0.000000 0.399244 0.652248 O\n0.000000 0.617968 0.038237 O\n0.500000 0.392912 0.450983 O\n0.500000 0.201941 0.746049 O\n0.500000 0.423512 0.146231 O\n0.000000 0.185797 0.561341 O\n0.000000 0.019730 0.850145 O\n0.000000 0.220388 0.244756 O\n0.500000 0.212118 0.044016 O\n0.500000 0.002862 0.354077 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.263147510355816,
"density_atomic": 0.0943940636816499,
"volume": 360.1921421104107,
"volume_molar": 6.379787589514168,
"formula_full": "Li4 Fe4 Co6 O20",
"formula_reduced": "Li2Fe2Co3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -228.08805384,
"energy_per_atom": -6.708472171764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.49605384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.671000Z",
"spacegroup": 6
},
{
"id": "mp-1202234",
"created_at": "2022-09-04T14:41:57.234219Z",
"structure_string": "U8 Re4 B24\n1.0\n3.639819 0.000000 0.000000\n0.000000 9.267659 0.000000\n0.000000 0.000000 11.352409\nU Re B\n8 4 24\ndirect\n0.000000 0.335512 0.407722 U\n0.000000 0.664488 0.592278 U\n0.000000 0.835512 0.092278 U\n0.000000 0.164488 0.907722 U\n0.000000 0.955909 0.395210 U\n0.000000 0.044091 0.604790 U\n0.000000 0.455909 0.104790 U\n0.000000 0.544091 0.895210 U\n0.000000 0.643068 0.320059 Re\n0.000000 0.356932 0.679941 Re\n0.000000 0.143068 0.179941 Re\n0.000000 0.856932 0.820059 Re\n0.500000 0.549333 0.432986 B\n0.500000 0.450667 0.567014 B\n0.500000 0.049333 0.067014 B\n0.500000 0.950667 0.932986 B\n0.500000 0.742136 0.423453 B\n0.500000 0.257864 0.576547 B\n0.500000 0.242136 0.076547 B\n0.500000 0.757864 0.923453 B\n0.500000 0.802355 0.272361 B\n0.500000 0.197645 0.727639 B\n0.500000 0.302355 0.227639 B\n0.500000 0.697645 0.772361 B\n0.500000 0.643258 0.187794 B\n0.500000 0.356742 0.812206 B\n0.500000 0.143258 0.312206 B\n0.500000 0.856742 0.687794 B\n0.500000 0.983958 0.218571 B\n0.500000 0.016042 0.781429 B\n0.500000 0.483958 0.281429 B\n0.500000 0.516042 0.718571 B\n0.500000 0.642989 0.039128 B\n0.500000 0.357011 0.960872 B\n0.500000 0.142989 0.460872 B\n0.500000 0.857011 0.539128 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Re",
"B"
],
"chemical_system": "B-Re-U",
"density": 12.611994683585078,
"density_atomic": 0.09400796207159985,
"volume": 382.9462867472981,
"volume_molar": 6.405990117532086,
"formula_full": "U8 Re4 B24",
"formula_reduced": "U2ReB6",
"formula_anonymous": "AB2C6",
"energy": -320.80661381,
"energy_per_atom": -8.911294828055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.80661381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1275005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.753000Z",
"spacegroup": 55
},
{
"id": "mp-10632",
"created_at": "2022-09-04T14:41:57.235060Z",
"structure_string": "Tl1 S1\n1.0\n3.595635 0.000000 0.000000\n0.000000 3.595635 0.000000\n0.000000 0.000000 3.595635\nTl S\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tl",
"S"
],
"chemical_system": "S-Tl",
"density": 8.446144276410754,
"density_atomic": 0.043023248405162036,
"volume": 46.486494491662675,
"volume_molar": 13.997410663387864,
"formula_full": "Tl1 S1",
"formula_reduced": "TlS",
"formula_anonymous": "AB",
"energy": -6.8960415,
"energy_per_atom": -3.44802075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.3930415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.125000Z",
"spacegroup": 221
},
{
"id": "mp-1445845",
"created_at": "2022-09-04T14:41:57.219491Z",
"structure_string": "Zr54 B6 W24\n1.0\n6.125708 -10.610037 0.000000\n6.125708 10.610037 0.000000\n0.000000 0.000000 15.004318\nZr B W\n54 6 24\ndirect\n0.721231 0.036645 0.481678 Zr\n0.387898 0.369978 0.815011 Zr\n0.054564 0.703312 0.148344 Zr\n0.851656 0.906220 0.351253 Zr\n0.518322 0.239554 0.684586 Zr\n0.184989 0.572887 0.017920 Zr\n0.982080 0.167070 0.612102 Zr\n0.648747 0.500403 0.945436 Zr\n0.315414 0.833736 0.278769 Zr\n0.278769 0.963355 0.518322 Zr\n0.945436 0.296688 0.851656 Zr\n0.612102 0.630022 0.184989 Zr\n0.148344 0.093780 0.648747 Zr\n0.815011 0.427113 0.982080 Zr\n0.481678 0.760446 0.315414 Zr\n0.017920 0.832930 0.387898 Zr\n0.684586 0.166264 0.721231 Zr\n0.351253 0.499597 0.054564 Zr\n0.148747 0.703312 0.648344 Zr\n0.815414 0.036645 0.981678 Zr\n0.482080 0.369978 0.315011 Zr\n0.018322 0.833736 0.778769 Zr\n0.684989 0.167070 0.112102 Zr\n0.351656 0.500403 0.445436 Zr\n0.887898 0.572887 0.517920 Zr\n0.554564 0.906220 0.851253 Zr\n0.221231 0.239554 0.184586 Zr\n0.851253 0.296688 0.351656 Zr\n0.517920 0.630022 0.684989 Zr\n0.184586 0.963355 0.018322 Zr\n0.981678 0.166264 0.221231 Zr\n0.648344 0.499597 0.554564 Zr\n0.315011 0.832930 0.887898 Zr\n0.112102 0.427113 0.482080 Zr\n0.778769 0.760446 0.815414 Zr\n0.445436 0.093780 0.148747 Zr\n0.121176 0.166667 0.416667 Zr\n0.787842 0.500000 0.750000 Zr\n0.454509 0.833333 0.083333 Zr\n0.250000 0.037842 0.287842 Zr\n0.916667 0.371176 0.621176 Zr\n0.583333 0.704509 0.954509 Zr\n0.378824 0.295491 0.545491 Zr\n0.045491 0.628824 0.878824 Zr\n0.712158 0.962158 0.212158 Zr\n0.878824 0.833333 0.583333 Zr\n0.545491 0.166667 0.916667 Zr\n0.212158 0.500000 0.250000 Zr\n0.750000 0.962158 0.712158 Zr\n0.416667 0.295491 0.045491 Zr\n0.083333 0.628824 0.378824 Zr\n0.621176 0.704509 0.454509 Zr\n0.287842 0.037842 0.787842 Zr\n0.954509 0.371176 0.121176 Zr\n0.916667 0.166667 0.416667 B\n0.583333 0.500000 0.750000 B\n0.250000 0.833333 0.083333 B\n0.083333 0.833333 0.583333 B\n0.750000 0.166667 0.916667 B\n0.416667 0.500000 0.250000 B\n0.473920 0.166667 0.416667 W\n0.140587 0.500000 0.750000 W\n0.807254 0.833333 0.083333 W\n0.250000 0.390587 0.640587 W\n0.916667 0.723920 0.973920 W\n0.583333 0.057254 0.307254 W\n0.026080 0.942746 0.192746 W\n0.692746 0.276080 0.526080 W\n0.359413 0.609413 0.859413 W\n0.526080 0.833333 0.583333 W\n0.192746 0.166667 0.916667 W\n0.859413 0.500000 0.250000 W\n0.750000 0.609413 0.359413 W\n0.416667 0.942746 0.692746 W\n0.083333 0.276080 0.026080 W\n0.973920 0.057254 0.807254 W\n0.640587 0.390587 0.140587 W\n0.307254 0.723920 0.473920 W\n0.833333 0.666667 0.166667 W\n0.500000 0.000000 0.500000 W\n0.166667 0.333333 0.833333 W\n0.000000 0.000000 0.000000 W\n0.666667 0.333333 0.333333 W\n0.333333 0.666667 0.666667 W\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Zr",
"B",
"W"
],
"chemical_system": "B-W-Zr",
"density": 8.005744455652925,
"density_atomic": 0.043068509389159945,
"volume": 1950.3809440208356,
"volume_molar": 13.98270069108947,
"formula_full": "Zr54 B6 W24",
"formula_reduced": "Zr9BW4",
"formula_anonymous": "AB4C9",
"energy": -757.0584637399999,
"energy_per_atom": -9.012600758809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -757.0584637399999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.577000Z",
"spacegroup": 63
},
{
"id": "mp-777588",
"created_at": "2022-09-04T14:41:57.244506Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.877384 -4.347107 0.000000\n2.877384 4.347107 0.000000\n0.000000 0.000000 6.569637\nLi Fe F\n4 2 8\ndirect\n0.845279 0.154721 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.154721 0.845279 0.750000 Li\n0.830012 0.169988 0.750000 Fe\n0.169988 0.830012 0.250000 Fe\n0.248891 0.238277 0.750000 F\n0.238277 0.248891 0.250000 F\n0.729145 0.270855 0.013269 F\n0.729145 0.270855 0.486731 F\n0.270855 0.729145 0.986731 F\n0.270855 0.729145 0.513269 F\n0.761723 0.751109 0.750000 F\n0.751109 0.761723 0.250000 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.944628819932347,
"density_atomic": 0.08518409464168405,
"volume": 164.34993010008736,
"volume_molar": 7.069560092563479,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -79.30371579,
"energy_per_atom": -5.664551127857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.09571579,
"band_gap": 3.478,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.435000Z",
"spacegroup": 63
}
]
}