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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=49",
"results": [
{
"id": "mp-1198405",
"created_at": "2022-09-04T14:43:17.881122Z",
"structure_string": "Na4 Cu4 P4 H32 C8 S4 O32\n1.0\n14.962926 0.000000 0.000000\n0.000000 7.872912 0.000000\n-0.208444 0.000000 7.701511\nNa Cu P H C S O\n4 4 4 32 8 4 32\ndirect\n0.966233 0.309785 0.064145 Na\n0.033767 0.809785 0.435855 Na\n0.033767 0.690215 0.935855 Na\n0.966233 0.190215 0.564145 Na\n0.476870 0.198537 0.071511 Cu\n0.523130 0.698537 0.428489 Cu\n0.523130 0.801463 0.928489 Cu\n0.476870 0.301463 0.571511 Cu\n0.604307 0.445859 0.849611 P\n0.395693 0.945859 0.650389 P\n0.395693 0.554141 0.150389 P\n0.604307 0.054141 0.349611 P\n0.377890 0.072507 0.297533 H\n0.622110 0.572507 0.202467 H\n0.622110 0.927493 0.702467 H\n0.377890 0.427493 0.797533 H\n0.383608 0.950531 0.134931 H\n0.616392 0.450531 0.365069 H\n0.616392 0.049469 0.865069 H\n0.383608 0.549469 0.634931 H\n0.723238 0.318802 0.699837 H\n0.276762 0.818802 0.800163 H\n0.276762 0.681198 0.300163 H\n0.723238 0.181198 0.199837 H\n0.755752 0.371825 0.917365 H\n0.244248 0.871825 0.582635 H\n0.244248 0.628175 0.082635 H\n0.755752 0.128175 0.417365 H\n0.729631 0.636598 0.623954 H\n0.270369 0.136598 0.876046 H\n0.270369 0.363402 0.376046 H\n0.729631 0.863402 0.123954 H\n0.770913 0.676564 0.838965 H\n0.229087 0.176564 0.661035 H\n0.229087 0.323436 0.161035 H\n0.770913 0.823436 0.338965 H\n0.862079 0.582294 0.153181 H\n0.137921 0.082294 0.346819 H\n0.137921 0.417706 0.846819 H\n0.862079 0.917706 0.653181 H\n0.843908 0.452894 0.299779 H\n0.156092 0.952894 0.200221 H\n0.156092 0.547106 0.700221 H\n0.843908 0.047106 0.799779 H\n0.721299 0.418484 0.799402 C\n0.278701 0.918484 0.700598 C\n0.278701 0.581516 0.200598 C\n0.721299 0.081516 0.299402 C\n0.765358 0.580601 0.736291 C\n0.234642 0.080601 0.763709 C\n0.234642 0.419399 0.263709 C\n0.765358 0.919399 0.236291 C\n0.877157 0.544046 0.664759 S\n0.122843 0.044046 0.835241 S\n0.122843 0.455954 0.335241 S\n0.877157 0.955954 0.164759 S\n0.371661 0.069911 0.168267 O\n0.628339 0.569911 0.331733 O\n0.628339 0.930089 0.831733 O\n0.371661 0.430089 0.668267 O\n0.596177 0.598587 0.976286 O\n0.403823 0.098587 0.523714 O\n0.403823 0.401413 0.023714 O\n0.596177 0.901413 0.476286 O\n0.578449 0.275235 0.935289 O\n0.421551 0.775235 0.564711 O\n0.421551 0.724765 0.064711 O\n0.578449 0.224765 0.435289 O\n0.551549 0.482026 0.677829 O\n0.448451 0.982026 0.822171 O\n0.448451 0.517974 0.322171 O\n0.551549 0.017974 0.177829 O\n0.931437 0.477466 0.811445 O\n0.068563 0.977466 0.688555 O\n0.068563 0.522534 0.188555 O\n0.931437 0.022534 0.311445 O\n0.869791 0.419361 0.522737 O\n0.130209 0.919361 0.977263 O\n0.130209 0.580639 0.477263 O\n0.869791 0.080639 0.022737 O\n0.910365 0.710705 0.606060 O\n0.089635 0.210705 0.893940 O\n0.089635 0.289295 0.393940 O\n0.910365 0.789295 0.106060 O\n0.844604 0.463686 0.172718 O\n0.155396 0.963686 0.327282 O\n0.155396 0.536314 0.827282 O\n0.844604 0.036314 0.672718 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Na",
"Cu",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-H-Na-O-P-S",
"density": 2.2670381647962228,
"density_atomic": 0.09699621932676694,
"volume": 907.2518559052295,
"volume_molar": 6.208634523900602,
"formula_full": "Na4 Cu4 P4 H32 C8 S4 O32",
"formula_reduced": "NaCuPH8C2SO8",
"formula_anonymous": "ABCDE2F8G8",
"energy": -512.93530771,
"energy_per_atom": -5.828810314886363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.95130771,
"band_gap": 0.8129000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0613786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.142000Z",
"spacegroup": 14
},
{
"id": "mp-1183730",
"created_at": "2022-09-04T14:43:48.475006Z",
"structure_string": "Ce1 Ho1 Zn2\n1.0\n0.000000 3.593660 3.593660\n3.593660 0.000000 3.593660\n3.593660 3.593660 0.000000\nCe Ho Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Ho",
"Zn"
],
"chemical_system": "Ce-Ho-Zn",
"density": 7.797573261373882,
"density_atomic": 0.04309422141517204,
"volume": 92.81986931527979,
"volume_molar": 13.974357958535494,
"formula_full": "Ce1 Ho1 Zn2",
"formula_reduced": "CeHoZn2",
"formula_anonymous": "ABC2",
"energy": -14.10994938,
"energy_per_atom": -3.527487345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.10994938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0135371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.170000Z",
"spacegroup": 225
},
{
"id": "mp-1040205",
"created_at": "2022-09-04T14:43:18.453475Z",
"structure_string": "K1 Mg30 B1 O32\n1.0\n8.681690 0.000000 0.000000\n0.000000 8.681690 0.000000\n0.000000 0.000000 8.373782\nK Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262285 0.000000 0.255443 Mg\n0.262285 0.000000 0.744557 Mg\n0.737715 0.000000 0.255443 Mg\n0.737715 0.000000 0.744557 Mg\n0.250944 0.500000 0.250542 Mg\n0.250944 0.500000 0.749458 Mg\n0.749056 0.500000 0.250542 Mg\n0.749056 0.500000 0.749458 Mg\n0.000000 0.262285 0.255443 Mg\n0.000000 0.262285 0.744557 Mg\n0.500000 0.250944 0.250542 Mg\n0.500000 0.250944 0.749458 Mg\n0.000000 0.737715 0.255443 Mg\n0.000000 0.737715 0.744557 Mg\n0.500000 0.749056 0.250542 Mg\n0.500000 0.749056 0.749458 Mg\n0.251343 0.251343 0.000000 Mg\n0.247596 0.247596 0.500000 Mg\n0.748657 0.251343 0.000000 Mg\n0.752404 0.247596 0.500000 Mg\n0.251343 0.748657 0.000000 Mg\n0.247596 0.752404 0.500000 Mg\n0.748657 0.748657 0.000000 Mg\n0.752404 0.752404 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.270863 0.000000 O\n0.000000 0.264360 0.500000 O\n0.500000 0.254190 0.000000 O\n0.500000 0.252097 0.500000 O\n0.000000 0.729137 0.000000 O\n0.000000 0.735640 0.500000 O\n0.500000 0.745810 0.000000 O\n0.500000 0.747903 0.500000 O\n0.246412 0.246412 0.249880 O\n0.246412 0.246412 0.750120 O\n0.753588 0.246412 0.249880 O\n0.753588 0.246412 0.750120 O\n0.246412 0.753588 0.249880 O\n0.246412 0.753588 0.750120 O\n0.753588 0.753588 0.249880 O\n0.753588 0.753588 0.750120 O\n0.000000 0.000000 0.336617 O\n0.000000 0.000000 0.663383 O\n0.500000 0.000000 0.251736 O\n0.500000 0.000000 0.748264 O\n0.000000 0.500000 0.251736 O\n0.000000 0.500000 0.748264 O\n0.500000 0.500000 0.250902 O\n0.500000 0.500000 0.749098 O\n0.270863 0.000000 0.000000 O\n0.264360 0.000000 0.500000 O\n0.729137 0.000000 0.000000 O\n0.735640 0.000000 0.500000 O\n0.254190 0.500000 0.000000 O\n0.252097 0.500000 0.500000 O\n0.745810 0.500000 0.000000 O\n0.747903 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 3.39671125465175,
"density_atomic": 0.101402759792985,
"volume": 631.1465302389876,
"volume_molar": 5.938833195757468,
"formula_full": "K1 Mg30 B1 O32",
"formula_reduced": "KMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -401.42372953,
"energy_per_atom": -6.27224577390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.43972953,
"band_gap": 4.0212,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0180153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.302000Z",
"spacegroup": 123
},
{
"id": "mp-1176457",
"created_at": "2022-09-04T14:43:18.456895Z",
"structure_string": "Mn6 O2 F10\n1.0\n5.858324 0.000000 0.000000\n1.830925 5.600231 0.000000\n2.153969 1.525087 7.100269\nMn O F\n6 2 10\ndirect\n0.339578 0.347835 0.156573 Mn\n0.660575 0.670692 0.348566 Mn\n0.338452 0.354753 0.675018 Mn\n0.637953 0.665142 0.828082 Mn\n0.000243 0.005985 0.501137 Mn\n0.021463 0.968522 0.994455 Mn\n0.557043 0.582147 0.635917 O\n0.314766 0.669931 0.999173 O\n0.367800 0.998519 0.318196 F\n0.999739 0.639424 0.678370 F\n0.114369 0.105559 0.701886 F\n0.425630 0.439644 0.367429 F\n0.757939 0.754353 0.029703 F\n0.909514 0.894912 0.292537 F\n0.233774 0.221761 0.973362 F\n0.636993 0.035776 0.667403 F\n0.973731 0.369261 0.327650 F\n0.710437 0.275784 0.004541 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9321308807799276,
"density_atomic": 0.07727132762851635,
"volume": 232.9453958204964,
"volume_molar": 7.7934997945830276,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.12583434,
"energy_per_atom": -7.395879685555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.12383434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0028916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.611000Z",
"spacegroup": 1
},
{
"id": "mp-685266",
"created_at": "2022-09-04T14:43:18.464712Z",
"structure_string": "Li6 Mg42 N30\n1.0\n8.690653 0.000000 0.000000\n-2.942920 8.197697 0.000000\n-0.030563 -0.033366 14.218802\nLi Mg N\n6 42 30\ndirect\n0.026216 0.713704 0.257926 Li\n0.137624 0.086560 0.635981 Li\n0.336599 0.888975 0.622679 Li\n0.484754 0.259710 0.251001 Li\n0.598609 0.600329 0.381096 Li\n0.845446 0.390923 0.118888 Li\n0.155148 0.610767 0.879520 Mg\n0.477076 0.208218 0.754688 Mg\n0.399203 0.907819 0.863438 Mg\n0.361117 0.404783 0.869336 Mg\n0.361935 0.402198 0.637205 Mg\n0.492525 0.732551 0.728510 Mg\n0.534319 0.771906 0.506785 Mg\n0.650656 0.086863 0.375204 Mg\n0.650671 0.114112 0.616557 Mg\n0.746464 0.017422 0.978728 Mg\n0.762502 0.002199 0.771359 Mg\n0.937433 0.415819 0.365487 Mg\n0.526074 0.255054 0.982421 Mg\n0.654280 0.652995 0.883207 Mg\n0.853796 0.860488 0.616099 Mg\n0.979156 0.241035 0.523040 Mg\n0.877614 0.911662 0.384375 Mg\n0.735617 0.498858 0.732912 Mg\n0.900185 0.919859 0.118957 Mg\n0.991492 0.229928 0.227307 Mg\n0.763109 0.504966 0.536688 Mg\n0.036141 0.271687 0.005049 Mg\n0.143268 0.612192 0.116986 Mg\n0.965151 0.725579 0.992597 Mg\n0.846501 0.377389 0.884783 Mg\n0.255282 0.515767 0.479506 Mg\n0.006702 0.776737 0.764898 Mg\n0.127092 0.095145 0.864955 Mg\n0.268836 0.492783 0.270948 Mg\n0.033523 0.755857 0.485181 Mg\n0.163234 0.159842 0.382203 Mg\n0.340783 0.341243 0.116303 Mg\n0.470342 0.750114 0.017014 Mg\n0.231340 0.001192 0.229724 Mg\n0.111529 0.602933 0.638072 Mg\n0.251249 0.987254 0.019798 Mg\n0.019569 0.284322 0.743091 Mg\n0.434619 0.203563 0.515867 Mg\n0.338949 0.883264 0.388057 Mg\n0.631273 0.578475 0.110167 Mg\n0.609952 0.107612 0.137827 Mg\n0.479237 0.786564 0.241314 Mg\n0.252044 0.254295 0.752852 N\n0.140864 0.860559 0.889768 N\n0.592044 0.343593 0.621747 N\n0.499789 0.001180 0.001719 N\n0.517871 0.988000 0.737005 N\n0.408464 0.659429 0.875441 N\n0.263703 0.234283 0.985632 N\n0.097632 0.842465 0.124736 N\n0.611178 0.392650 0.860084 N\n0.748370 0.749883 0.748878 N\n0.996353 0.497039 0.499664 N\n0.027419 0.485261 0.237280 N\n0.761728 0.729806 0.480083 N\n0.900291 0.157570 0.374042 N\n0.882955 0.108343 0.640683 N\n0.985375 0.513164 0.764018 N\n0.085099 0.834254 0.623599 N\n0.235893 0.272912 0.509902 N\n0.108214 0.898326 0.362090 N\n0.243025 0.246424 0.248046 N\n0.905084 0.155144 0.875944 N\n0.396506 0.608733 0.140081 N\n0.360814 0.635840 0.606590 N\n0.483381 0.017828 0.265450 N\n0.588820 0.340104 0.123601 N\n0.738664 0.766389 0.016937 N\n0.507878 0.007947 0.494007 N\n0.403436 0.664455 0.372030 N\n0.858611 0.133080 0.109169 N\n0.006305 0.501826 0.997186 N\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Li",
"Mg",
"N"
],
"chemical_system": "Li-Mg-N",
"density": 2.4304266091745115,
"density_atomic": 0.07699939702060568,
"volume": 1012.9949456503737,
"volume_molar": 7.821023271634744,
"formula_full": "Li6 Mg42 N30",
"formula_reduced": "LiMg7N5",
"formula_anonymous": "AB5C7",
"energy": -390.29125319,
"energy_per_atom": -5.003734015256411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.46125319,
"band_gap": 0.213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.337000Z",
"spacegroup": 1
},
{
"id": "mp-567537",
"created_at": "2022-09-04T14:43:18.494261Z",
"structure_string": "Ta4 I16\n1.0\n-7.648610 0.000000 0.000000\n2.978182 10.713609 0.000000\n-0.311011 -1.572379 -11.154849\nTa I\n4 16\ndirect\n0.887565 0.908761 0.161753 Ta\n0.112435 0.091239 0.838247 Ta\n0.812000 0.673761 0.276658 Ta\n0.188000 0.326239 0.723342 Ta\n0.775166 0.948356 0.930013 I\n0.536808 0.760131 0.169399 I\n0.106048 0.896632 0.347841 I\n0.802613 0.113555 0.276597 I\n0.197387 0.886445 0.723403 I\n0.941039 0.449400 0.668490 I\n0.588619 0.439743 0.196606 I\n0.972221 0.688871 0.039624 I\n0.893952 0.103368 0.652159 I\n0.463192 0.239869 0.830601 I\n0.224834 0.051644 0.069987 I\n0.027779 0.311129 0.960376 I\n0.336167 0.290852 0.508200 I\n0.058961 0.550600 0.331510 I\n0.663833 0.709148 0.491800 I\n0.411381 0.560257 0.803394 I\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ta",
"I"
],
"chemical_system": "I-Ta",
"density": 5.003483898755189,
"density_atomic": 0.021880033897641236,
"volume": 914.075366316324,
"volume_molar": 27.52345260602733,
"formula_full": "Ta4 I16",
"formula_reduced": "TaI4",
"formula_anonymous": "AB4",
"energy": -86.9748367,
"energy_per_atom": -4.348741835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.9108367,
"band_gap": 0.5572000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.155000Z",
"spacegroup": 2
},
{
"id": "mp-695042",
"created_at": "2022-09-04T14:43:18.493247Z",
"structure_string": "Sr18 La2 Ti20 O60\n1.0\n9.660320 0.000000 0.000000\n3.198740 10.696820 0.000000\n3.211877 1.961657 11.893293\nSr La Ti O\n18 2 20 60\ndirect\n0.549783 0.450159 0.650216 Sr\n0.149436 0.850406 0.450113 Sr\n0.850564 0.149594 0.549887 Sr\n0.750024 0.250281 0.250005 Sr\n0.550273 0.949730 0.650086 Sr\n0.350230 0.649594 0.050002 Sr\n0.450217 0.549841 0.349784 Sr\n0.150311 0.349627 0.449832 Sr\n0.950255 0.049824 0.849742 Sr\n0.049745 0.950176 0.150258 Sr\n0.849689 0.650373 0.550168 Sr\n0.649770 0.350406 0.949998 Sr\n0.349790 0.150272 0.050314 Sr\n0.449727 0.050270 0.349914 Sr\n0.249976 0.749719 0.749995 Sr\n0.050172 0.449838 0.150324 Sr\n0.949828 0.550162 0.849676 Sr\n0.650210 0.849728 0.949686 Sr\n0.750016 0.749976 0.250021 La\n0.249984 0.250024 0.749979 La\n0.800840 0.950544 0.400792 Ti\n0.499935 0.250109 0.498865 Ti\n0.199160 0.049456 0.599208 Ti\n0.101556 0.649436 0.299739 Ti\n0.800290 0.448671 0.400230 Ti\n0.699240 0.051097 0.099735 Ti\n0.398869 0.850896 0.199921 Ti\n0.500065 0.749891 0.501135 Ti\n0.199710 0.551329 0.599770 Ti\n0.300959 0.450784 0.900402 Ti\n0.100437 0.150341 0.299671 Ti\n0.999517 0.249775 0.000846 Ti\n0.899563 0.849659 0.700329 Ti\n0.600608 0.650386 0.799861 Ti\n0.699041 0.549216 0.099598 Ti\n0.399392 0.349614 0.200139 Ti\n0.300760 0.948903 0.900265 Ti\n0.000483 0.750225 0.999154 Ti\n0.898444 0.350564 0.700261 Ti\n0.601131 0.149104 0.800079 Ti\n0.348191 0.397359 0.553498 O\n0.946476 0.799120 0.348269 O\n0.347614 0.652440 0.541536 O\n0.542013 0.694565 0.652370 O\n0.858282 0.905217 0.547017 O\n0.550469 0.199679 0.150202 O\n0.053003 0.947492 0.658279 O\n0.946997 0.052508 0.341721 O\n0.350094 0.900048 0.549924 O\n0.141718 0.094783 0.452983 O\n0.457987 0.305435 0.347630 O\n0.149524 0.599697 0.950180 O\n0.652386 0.347560 0.458464 O\n0.547424 0.452951 0.142046 O\n0.949801 0.300394 0.349928 O\n0.053524 0.200880 0.651731 O\n0.345839 0.154165 0.544742 O\n0.741832 0.497976 0.252780 O\n0.535562 0.195544 0.654841 O\n0.054137 0.706213 0.148661 O\n0.858617 0.405669 0.547168 O\n0.848174 0.897413 0.053495 O\n0.749587 0.000331 0.749729 O\n0.252723 0.747363 0.258244 O\n0.147061 0.853056 0.941940 O\n0.651809 0.602641 0.446502 O\n0.553417 0.700902 0.151736 O\n0.057010 0.442989 0.660345 O\n0.942990 0.557011 0.339655 O\n0.342161 0.894688 0.052645 O\n0.141383 0.594331 0.452832 O\n0.657839 0.105312 0.947355 O\n0.464438 0.804456 0.345159 O\n0.852939 0.146944 0.058060 O\n0.747277 0.252637 0.741756 O\n0.151826 0.102587 0.946505 O\n0.250413 0.999669 0.250271 O\n0.654161 0.845835 0.455258 O\n0.550146 0.949842 0.143203 O\n0.050199 0.699606 0.650072 O\n0.945863 0.293787 0.851339 O\n0.741650 0.989307 0.252761 O\n0.258168 0.502024 0.747220 O\n0.058344 0.205375 0.146869 O\n0.452576 0.547049 0.857954 O\n0.850476 0.400303 0.049820 O\n0.750519 0.499843 0.749986 O\n0.252662 0.247326 0.258039 O\n0.149391 0.350587 0.937471 O\n0.649906 0.099952 0.450076 O\n0.341949 0.394389 0.052365 O\n0.658051 0.605611 0.947635 O\n0.449531 0.800321 0.849798 O\n0.850609 0.649413 0.062529 O\n0.747338 0.752674 0.741961 O\n0.249481 0.500157 0.250014 O\n0.941656 0.794625 0.853131 O\n0.258350 0.010693 0.747239 O\n0.449854 0.050158 0.856797 O\n0.446583 0.299098 0.848264 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Sr-Ti",
"density": 5.096876578831617,
"density_atomic": 0.08136763277567055,
"volume": 1228.9899139096087,
"volume_molar": 7.401150254183947,
"formula_full": "Sr18 La2 Ti20 O60",
"formula_reduced": "Sr9LaTi10O30",
"formula_anonymous": "AB9C10D30",
"energy": -852.57927486,
"energy_per_atom": -8.5257927486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.35927486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0214361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.412000Z",
"spacegroup": 2
},
{
"id": "mp-1227325",
"created_at": "2022-09-04T14:43:18.498195Z",
"structure_string": "Ba1 Sr1 Mg1 Te1 O6\n1.0\n0.000000 4.064456 4.064456\n4.064456 0.000000 4.064456\n4.064456 4.064456 0.000000\nBa Sr Mg Te O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n0.740155 0.740155 0.259845 O\n0.259845 0.740155 0.259845 O\n0.740155 0.259845 0.259845 O\n0.259845 0.259845 0.740155 O\n0.740155 0.259845 0.740155 O\n0.259845 0.740155 0.740155 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Ba-Mg-O-Sr-Te",
"density": 5.847008784626609,
"density_atomic": 0.07446680572070521,
"volume": 134.28802139715705,
"volume_molar": 8.087013672355717,
"formula_full": "Ba1 Sr1 Mg1 Te1 O6",
"formula_reduced": "BaSrMgTeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.89502623999999,
"energy_per_atom": -6.489502623999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.77302623999999,
"band_gap": 1.9918,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.318000Z",
"spacegroup": 216
},
{
"id": "mp-1197498",
"created_at": "2022-09-04T14:43:18.501973Z",
"structure_string": "Tb4 P8 H36 O44\n1.0\n11.507771 0.000000 0.000000\n0.000000 6.619281 0.000000\n0.000000 6.341308 11.893510\nTb P H O\n4 8 36 44\ndirect\n0.917765 0.919162 0.335287 Tb\n0.582235 0.919162 0.835287 Tb\n0.082235 0.080838 0.664713 Tb\n0.417765 0.080838 0.164713 Tb\n0.049241 0.391301 0.359357 P\n0.450759 0.391301 0.859357 P\n0.950759 0.608699 0.640643 P\n0.549241 0.608699 0.140643 P\n0.133860 0.818343 0.163835 P\n0.366140 0.818343 0.663835 P\n0.866140 0.181657 0.836165 P\n0.633860 0.181657 0.336165 P\n0.114320 0.681913 0.503381 H\n0.385680 0.681913 0.003381 H\n0.885680 0.318087 0.496619 H\n0.614320 0.318087 0.996619 H\n0.792059 0.739073 0.055603 H\n0.707941 0.739073 0.555603 H\n0.207941 0.260927 0.944397 H\n0.292059 0.260927 0.444397 H\n0.134112 0.946765 0.460606 H\n0.365888 0.946765 0.960606 H\n0.865888 0.053235 0.539394 H\n0.634112 0.053235 0.039394 H\n0.858216 0.500451 0.109392 H\n0.641784 0.500451 0.609392 H\n0.141784 0.499549 0.890608 H\n0.358216 0.499549 0.390608 H\n0.665160 0.799965 0.312642 H\n0.834840 0.799965 0.812642 H\n0.334840 0.200035 0.687358 H\n0.165160 0.200035 0.187358 H\n0.883317 0.164994 0.081390 H\n0.616683 0.164994 0.581390 H\n0.116683 0.835006 0.918610 H\n0.383317 0.835006 0.418610 H\n0.759245 0.177114 0.123782 H\n0.740755 0.177114 0.623782 H\n0.240755 0.822886 0.876218 H\n0.259245 0.822886 0.376218 H\n0.988099 0.749005 0.071175 H\n0.511901 0.749005 0.571175 H\n0.011901 0.250995 0.928825 H\n0.488099 0.250995 0.428825 H\n0.741825 0.613547 0.299435 H\n0.758175 0.613547 0.799435 H\n0.258175 0.386453 0.700565 H\n0.241825 0.386453 0.200565 H\n0.959350 0.541967 0.377305 O\n0.540650 0.541967 0.877305 O\n0.040650 0.458033 0.622695 O\n0.459350 0.458033 0.122695 O\n0.000034 0.252858 0.305952 O\n0.499966 0.252858 0.805952 O\n0.999966 0.747142 0.694048 O\n0.500034 0.747142 0.194048 O\n0.119068 0.240509 0.466236 O\n0.380932 0.240509 0.966236 O\n0.880932 0.759491 0.533764 O\n0.619068 0.759491 0.033764 O\n0.076650 0.786762 0.065424 O\n0.423350 0.786762 0.565424 O\n0.923350 0.213238 0.934576 O\n0.576650 0.213238 0.434576 O\n0.057718 0.961768 0.198182 O\n0.442282 0.961768 0.698182 O\n0.942282 0.038232 0.801818 O\n0.557718 0.038232 0.301818 O\n0.257400 0.895231 0.131205 O\n0.242600 0.895231 0.631205 O\n0.742600 0.104769 0.868795 O\n0.757400 0.104769 0.368795 O\n0.146381 0.563047 0.270896 O\n0.353619 0.563047 0.770896 O\n0.853619 0.436953 0.729104 O\n0.646381 0.436953 0.229104 O\n0.122109 0.831291 0.434340 O\n0.377891 0.831291 0.934340 O\n0.877891 0.168709 0.565660 O\n0.622109 0.168709 0.065660 O\n0.842996 0.181611 0.141626 O\n0.657004 0.181611 0.641626 O\n0.157004 0.818389 0.858374 O\n0.342996 0.818389 0.358374 O\n0.742985 0.729490 0.324823 O\n0.757015 0.729490 0.824823 O\n0.257015 0.270510 0.675177 O\n0.242985 0.270510 0.175177 O\n0.867105 0.665292 0.086115 O\n0.632895 0.665292 0.586115 O\n0.132895 0.334708 0.913885 O\n0.367105 0.334708 0.413885 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Tb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Tb",
"density": 2.9761611332228175,
"density_atomic": 0.10154902459074218,
"volume": 905.9663583256838,
"volume_molar": 5.930279275719419,
"formula_full": "Tb4 P8 H36 O44",
"formula_reduced": "TbP2H9O11",
"formula_anonymous": "AB2C9D11",
"energy": -589.7192024799999,
"energy_per_atom": -6.409991331304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.49120248,
"band_gap": 5.4055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.667000Z",
"spacegroup": 14
},
{
"id": "mp-865599",
"created_at": "2022-09-04T14:43:18.503034Z",
"structure_string": "Lu2 Ru1 Pt1\n1.0\n0.000000 3.376738 3.376738\n3.376738 0.000000 3.376738\n3.376738 3.376738 0.000000\nLu Ru Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ru",
"Pt"
],
"chemical_system": "Lu-Pt-Ru",
"density": 13.932167306225063,
"density_atomic": 0.051944300243280735,
"volume": 77.00556136604075,
"volume_molar": 11.593458246227883,
"formula_full": "Lu2 Ru1 Pt1",
"formula_reduced": "Lu2RuPt",
"formula_anonymous": "ABC2",
"energy": -28.09233977,
"energy_per_atom": -7.0230849425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.09233977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.940000Z",
"spacegroup": 225
},
{
"id": "mp-13024",
"created_at": "2022-09-04T14:43:18.506692Z",
"structure_string": "Al2 P2 O8\n1.0\n2.574610 -3.827817 0.000000\n2.574610 3.827817 0.000000\n0.000000 0.000000 6.099253\nAl P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.345159 0.654841 0.250000 P\n0.654841 0.345159 0.750000 P\n0.765187 0.234813 0.956611 O\n0.234813 0.765187 0.456611 O\n0.234813 0.765187 0.043389 O\n0.765187 0.234813 0.543389 O\n0.217300 0.284045 0.250000 O\n0.782701 0.715955 0.750000 O\n0.284045 0.217300 0.750000 O\n0.715955 0.782701 0.250000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 3.3690073979160173,
"density_atomic": 0.09981871695838734,
"volume": 120.21793472864,
"volume_molar": 6.033077706769688,
"formula_full": "Al2 P2 O8",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -94.07282308,
"energy_per_atom": -7.839401923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.57682308,
"band_gap": 4.970000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.289000Z",
"spacegroup": 63
},
{
"id": "mp-862262",
"created_at": "2022-09-04T14:43:16.026809Z",
"structure_string": "La1 Cd1 Hg2\n1.0\n0.000000 3.732614 3.732614\n3.732614 0.000000 3.732614\n3.732614 3.732614 0.000000\nLa Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-La",
"density": 10.417368484311014,
"density_atomic": 0.03845835940414428,
"volume": 104.00859688177337,
"volume_molar": 15.658860266803408,
"formula_full": "La1 Cd1 Hg2",
"formula_reduced": "LaCdHg2",
"formula_anonymous": "ABC2",
"energy": -8.29678062,
"energy_per_atom": -2.074195155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.29678062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.059000Z",
"spacegroup": 225
}
]
}