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&page=1746",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1744",
"results": [
{
"id": "mp-1044919",
"created_at": "2022-09-04T14:41:05.841669Z",
"structure_string": "Ca6 Ti12 O24\n1.0\n3.090994 -5.353759 0.000000\n3.090994 5.353759 0.000000\n0.000000 0.000000 15.825934\nCa Ti O\n6 12 24\ndirect\n0.333333 0.666667 0.959044 Ca\n0.000000 0.000000 0.627155 Ca\n0.666667 0.333333 0.662348 Ca\n0.666667 0.333333 0.294348 Ca\n0.000000 0.000000 0.999316 Ca\n0.000000 0.000000 0.375959 Ca\n0.344927 0.172464 0.834953 Ti\n0.827536 0.172464 0.834953 Ti\n0.011054 0.505527 0.498136 Ti\n0.827536 0.655073 0.834953 Ti\n0.494473 0.505527 0.498136 Ti\n0.333333 0.666667 0.330661 Ti\n0.333333 0.666667 0.713604 Ti\n0.663327 0.831663 0.170566 Ti\n0.494473 0.988946 0.498136 Ti\n0.168337 0.831663 0.170566 Ti\n0.168337 0.336673 0.170566 Ti\n0.666667 0.333333 0.049478 Ti\n0.699392 0.849696 0.899880 O\n0.000000 0.000000 0.767442 O\n0.150304 0.849696 0.899880 O\n0.150304 0.300608 0.899880 O\n0.359899 0.179950 0.560935 O\n0.498753 0.997506 0.755518 O\n0.666667 0.333333 0.431706 O\n0.498753 0.501247 0.755518 O\n0.666667 0.333333 0.925599 O\n0.820050 0.179950 0.560935 O\n0.820050 0.640101 0.560935 O\n0.002494 0.501247 0.755518 O\n0.045330 0.522665 0.246170 O\n0.192727 0.385454 0.417920 O\n0.192727 0.807273 0.417920 O\n0.333333 0.666667 0.102819 O\n0.333333 0.666667 0.586727 O\n0.477335 0.522665 0.246170 O\n0.477335 0.954670 0.246170 O\n0.614546 0.807273 0.417920 O\n0.830642 0.661283 0.095132 O\n0.830642 0.169358 0.095132 O\n0.000000 0.000000 0.235551 O\n0.338717 0.169358 0.095132 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.800671837620706,
"density_atomic": 0.08018496887857539,
"volume": 523.7889418352319,
"volume_molar": 7.510311276817188,
"formula_full": "Ca6 Ti12 O24",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy": -361.83106544,
"energy_per_atom": -8.615025367619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.34306544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6155538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.842000Z",
"spacegroup": 156
},
{
"id": "mp-1272324",
"created_at": "2022-09-04T14:47:09.416663Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.826353 -0.021960 0.042715\n0.102262 -4.872604 9.378965\n0.043914 -9.656656 0.047263\nTa Cr O\n8 4 24\ndirect\n0.505862 0.166165 0.170482 Ta\n0.499501 0.170982 0.667065 Ta\n0.997692 0.668100 0.161943 Ta\n0.003367 0.667411 0.666043 Ta\n0.494147 0.833813 0.829572 Ta\n0.500532 0.828975 0.332868 Ta\n0.996523 0.332661 0.333894 Ta\n0.002470 0.331973 0.838095 Ta\n0.499906 0.499937 0.000107 Cr\n0.000157 0.000020 0.500054 Cr\n0.499822 0.499807 0.500183 Cr\n0.999388 0.000192 0.999793 Cr\n0.311969 0.997860 0.342898 O\n0.313747 0.001766 0.844282 O\n0.194565 0.502250 0.846160 O\n0.174640 0.499050 0.337350 O\n0.805547 0.497729 0.153810 O\n0.825508 0.500939 0.662648 O\n0.686025 0.998228 0.155640 O\n0.688288 0.002114 0.657197 O\n0.290829 0.309236 0.205244 O\n0.306833 0.327582 0.692443 O\n0.203637 0.825808 0.684488 O\n0.192981 0.820411 0.186856 O\n0.776387 0.810495 0.987120 O\n0.789683 0.811489 0.481002 O\n0.796585 0.174145 0.315513 O\n0.806810 0.179754 0.812992 O\n0.223655 0.189472 0.012933 O\n0.210447 0.188553 0.518894 O\n0.713388 0.321861 0.992610 O\n0.705162 0.322123 0.490720 O\n0.286728 0.678068 0.007472 O\n0.294811 0.677936 0.509220 O\n0.709280 0.690764 0.794780 O\n0.693129 0.672329 0.307628 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.768387137049854,
"density_atomic": 0.08257512881408398,
"volume": 435.96662235978073,
"volume_molar": 7.29292324031212,
"formula_full": "Ta8 Cr4 O24",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -361.83046735,
"energy_per_atom": -10.050846315277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.34646735,
"band_gap": 1.0468000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.106000Z",
"spacegroup": 2
},
{
"id": "mp-1220969",
"created_at": "2022-09-04T14:43:39.913468Z",
"structure_string": "Na1 Si68\n1.0\n17.269051 -5.206478 0.000000\n17.269051 5.206478 0.000000\n15.699340 0.000000 8.880216\nNa Si\n1 68\ndirect\n0.062505 0.062505 0.062505 Na\n0.252734 0.252734 0.876696 Si\n0.752682 0.752682 0.376699 Si\n0.449229 0.680212 0.055864 Si\n0.949671 0.179624 0.555958 Si\n0.680212 0.449229 0.055864 Si\n0.179624 0.949671 0.555958 Si\n0.367948 0.367948 0.761451 Si\n0.867782 0.867782 0.261688 Si\n0.055864 0.449229 0.680212 Si\n0.555958 0.949671 0.179624 Si\n0.876696 0.252734 0.252734 Si\n0.376699 0.752682 0.752682 Si\n0.761451 0.367948 0.367948 Si\n0.261688 0.867782 0.867782 Si\n0.055864 0.680212 0.449229 Si\n0.555958 0.179624 0.949671 Si\n0.449229 0.055864 0.680212 Si\n0.949671 0.555958 0.179624 Si\n0.367948 0.761451 0.367948 Si\n0.867782 0.261688 0.867782 Si\n0.252734 0.876696 0.252734 Si\n0.752682 0.376699 0.752682 Si\n0.680212 0.055864 0.449229 Si\n0.179624 0.555958 0.949671 Si\n0.247030 0.247030 0.623793 Si\n0.747296 0.747296 0.123203 Si\n0.050366 0.820432 0.443825 Si\n0.550336 0.320254 0.944136 Si\n0.820432 0.050366 0.443825 Si\n0.320254 0.550336 0.944136 Si\n0.132182 0.132182 0.738526 Si\n0.632225 0.632225 0.238348 Si\n0.443825 0.050366 0.820432 Si\n0.944136 0.550336 0.320254 Si\n0.623793 0.247030 0.247030 Si\n0.123203 0.747296 0.747296 Si\n0.738526 0.132182 0.132182 Si\n0.238348 0.632225 0.632225 Si\n0.443825 0.820432 0.050366 Si\n0.944136 0.320254 0.550336 Si\n0.050366 0.443825 0.820432 Si\n0.550336 0.944136 0.320254 Si\n0.132182 0.738526 0.132182 Si\n0.632225 0.238348 0.632225 Si\n0.247030 0.623793 0.247030 Si\n0.747296 0.123203 0.747296 Si\n0.820432 0.443825 0.050366 Si\n0.320254 0.944136 0.550336 Si\n0.687469 0.687469 0.687469 Si\n0.187519 0.187519 0.187519 Si\n0.812508 0.812508 0.812508 Si\n0.312512 0.312512 0.312512 Si\n0.141348 0.141348 0.141348 Si\n0.641410 0.641410 0.641410 Si\n0.456758 0.825948 0.825948 Si\n0.957056 0.325762 0.325762 Si\n0.825948 0.456758 0.825948 Si\n0.325762 0.957056 0.325762 Si\n0.825948 0.825948 0.456758 Si\n0.325762 0.325762 0.957056 Si\n0.358525 0.358525 0.358525 Si\n0.858609 0.858609 0.858609 Si\n0.042905 0.674342 0.674342 Si\n0.542740 0.174277 0.174277 Si\n0.674342 0.042905 0.674342 Si\n0.174277 0.542740 0.174277 Si\n0.674342 0.674342 0.042905 Si\n0.174277 0.174277 0.542740 Si\n",
"nsites": 69,
"nelements": 2,
"elements": [
"Na",
"Si"
],
"chemical_system": "Na-Si",
"density": 2.0098832293264213,
"density_atomic": 0.04320987956026457,
"volume": 1596.85703135937,
"volume_molar": 13.936953357162118,
"formula_full": "Na1 Si68",
"formula_reduced": "NaSi68",
"formula_anonymous": "AB68",
"energy": -361.82079926,
"energy_per_atom": -5.24377969942029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.64879926,
"band_gap": 0.0430999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.0627077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.862000Z",
"spacegroup": 160
},
{
"id": "mp-1208038",
"created_at": "2022-09-04T14:48:31.565399Z",
"structure_string": "U2 Hg2 Mo8 O32\n1.0\n0.000000 6.726883 0.000000\n6.874269 0.000000 -4.895408\n-6.852250 0.000000 -9.426736\nU Hg Mo O\n2 2 8 32\ndirect\n0.697467 0.750000 0.750000 U\n0.302533 0.250000 0.250000 U\n0.694230 0.250000 0.750000 Hg\n0.305770 0.750000 0.250000 Hg\n0.168653 0.203424 0.903783 Mo\n0.831347 0.796576 0.096217 Mo\n0.168653 0.296576 0.596217 Mo\n0.831347 0.703424 0.403783 Mo\n0.166300 0.796087 0.593429 Mo\n0.833700 0.203913 0.406571 Mo\n0.166300 0.703913 0.906571 Mo\n0.833700 0.296087 0.093429 Mo\n0.150386 0.252772 0.067276 O\n0.849614 0.747228 0.932724 O\n0.150386 0.247228 0.432724 O\n0.849614 0.752772 0.567276 O\n0.059079 0.750000 0.750000 O\n0.940921 0.250000 0.250000 O\n0.066379 0.250000 0.750000 O\n0.933621 0.750000 0.250000 O\n0.156589 0.001831 0.597247 O\n0.843411 0.998169 0.402753 O\n0.156589 0.498169 0.902753 O\n0.843411 0.501831 0.097247 O\n0.145943 0.750868 0.437184 O\n0.854057 0.249132 0.562816 O\n0.145943 0.749132 0.062816 O\n0.854057 0.250868 0.937184 O\n0.422025 0.757204 0.629245 O\n0.577975 0.242796 0.370755 O\n0.422025 0.742796 0.870755 O\n0.577975 0.257204 0.129245 O\n0.420681 0.239649 0.876543 O\n0.579319 0.760351 0.123457 O\n0.420681 0.260351 0.623457 O\n0.579319 0.739649 0.376543 O\n0.700747 0.967329 0.753215 O\n0.299253 0.032671 0.246785 O\n0.700747 0.532671 0.746785 O\n0.299253 0.467329 0.253215 O\n0.153060 0.997478 0.903145 O\n0.846940 0.002522 0.096855 O\n0.153060 0.502522 0.596855 O\n0.846940 0.497478 0.403145 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"U",
"Hg",
"Mo",
"O"
],
"chemical_system": "Hg-Mo-O-U",
"density": 5.41344744246036,
"density_atomic": 0.06650893423012338,
"volume": 661.565254492853,
"volume_molar": 9.05463428291178,
"formula_full": "U2 Hg2 Mo8 O32",
"formula_reduced": "UHg(MoO4)4",
"formula_anonymous": "ABC4D16",
"energy": -361.80930669,
"energy_per_atom": -8.222938788409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.20930669,
"band_gap": 2.0624,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.355000Z",
"spacegroup": 13
},
{
"id": "mp-31961",
"created_at": "2022-09-04T14:41:23.481279Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n9.038982 0.000000 0.000000\n0.000000 5.344164 0.000000\n0.000000 4.920932 12.454406\nLi Mn P O\n2 4 10 30\ndirect\n0.013360 0.084432 0.970699 Li\n0.986640 0.084432 0.470699 Li\n0.307689 0.954234 0.427304 Mn\n0.688740 0.041974 0.575422 Mn\n0.692311 0.954234 0.927304 Mn\n0.311260 0.041974 0.075422 Mn\n0.191234 0.336927 0.579014 P\n0.808766 0.336927 0.079014 P\n0.812691 0.663627 0.419571 P\n0.481607 0.541335 0.854096 P\n0.482960 0.455850 0.646902 P\n0.518393 0.541335 0.354096 P\n0.187309 0.663627 0.919571 P\n0.023368 0.004245 0.249486 P\n0.976632 0.004245 0.749486 P\n0.517040 0.455850 0.146902 P\n0.508422 0.733915 0.059522 O\n0.164514 0.365338 0.974465 O\n0.900304 0.089949 0.831843 O\n0.888507 0.923242 0.671782 O\n0.173338 0.155778 0.516555 O\n0.489692 0.264971 0.942427 O\n0.619027 0.281847 0.671428 O\n0.416321 0.496226 0.750786 O\n0.171022 0.633575 0.522855 O\n0.828553 0.843362 0.482810 O\n0.510308 0.264971 0.442427 O\n0.826662 0.155778 0.016555 O\n0.383397 0.718202 0.329049 O\n0.090462 0.244330 0.685516 O\n0.828978 0.633575 0.022855 O\n0.351677 0.723539 0.871641 O\n0.380973 0.281847 0.171428 O\n0.088035 0.756509 0.812413 O\n0.835486 0.365338 0.474465 O\n0.354772 0.271191 0.628816 O\n0.583679 0.496226 0.250786 O\n0.911965 0.756509 0.312413 O\n0.616603 0.718202 0.829049 O\n0.111493 0.923242 0.171782 O\n0.099696 0.089949 0.331843 O\n0.491578 0.733915 0.559522 O\n0.171447 0.843362 0.982810 O\n0.648323 0.723539 0.371641 O\n0.909538 0.244330 0.185516 O\n0.645228 0.271191 0.128816 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8245715872418162,
"density_atomic": 0.07646021481363292,
"volume": 601.6200727675455,
"volume_molar": 7.876175570103483,
"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -361.78039166,
"energy_per_atom": -7.864791123043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.49839166,
"band_gap": 4.0046,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.995043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.069000Z",
"spacegroup": 7
},
{
"id": "mp-756890",
"created_at": "2022-09-04T14:48:22.488830Z",
"structure_string": "Li2 V4 P10 O30\n1.0\n8.899186 0.000000 0.000000\n0.000000 5.361532 0.000000\n0.000000 4.834761 12.733886\nLi V P O\n2 4 10 30\ndirect\n0.993725 0.112402 0.456641 Li\n0.006275 0.112402 0.956641 Li\n0.304830 0.067376 0.057879 V\n0.304583 0.926853 0.445486 V\n0.695170 0.067376 0.557879 V\n0.695417 0.926853 0.945486 V\n0.815277 0.319952 0.086593 P\n0.511406 0.461087 0.143477 P\n0.037566 0.003036 0.250697 P\n0.512938 0.537188 0.357633 P\n0.819718 0.675087 0.413814 P\n0.184723 0.319952 0.586593 P\n0.488594 0.461087 0.643477 P\n0.962434 0.003036 0.750697 P\n0.487062 0.537188 0.857633 P\n0.180282 0.675087 0.913814 P\n0.827530 0.118098 0.033390 O\n0.842819 0.607563 0.023038 O\n0.515242 0.738448 0.059370 O\n0.649807 0.277057 0.136782 O\n0.126326 0.922138 0.174160 O\n0.373526 0.296420 0.152479 O\n0.919998 0.240105 0.189545 O\n0.553092 0.498672 0.250564 O\n0.924097 0.755503 0.311198 O\n0.377620 0.708432 0.347859 O\n0.111407 0.088679 0.333557 O\n0.654146 0.715041 0.364972 O\n0.515704 0.260427 0.441977 O\n0.848811 0.383195 0.473932 O\n0.829503 0.871844 0.469356 O\n0.172470 0.118098 0.533390 O\n0.157181 0.607563 0.523038 O\n0.484758 0.738448 0.559370 O\n0.350193 0.277057 0.636782 O\n0.873674 0.922138 0.674160 O\n0.626474 0.296420 0.652479 O\n0.080002 0.240105 0.689545 O\n0.446908 0.498672 0.750564 O\n0.075903 0.755503 0.811198 O\n0.622380 0.708432 0.847859 O\n0.888593 0.088679 0.833557 O\n0.345854 0.715041 0.864972 O\n0.484296 0.260427 0.941977 O\n0.151189 0.383195 0.973932 O\n0.170497 0.871844 0.969356 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.753194800609782,
"density_atomic": 0.0757107743046467,
"volume": 607.5753473990924,
"volume_molar": 7.954139705093987,
"formula_full": "Li2 V4 P10 O30",
"formula_reduced": "LiV2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -361.7755217,
"energy_per_atom": -7.864685254347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.3655217,
"band_gap": 2.76,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9970584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.906000Z",
"spacegroup": 7
},
{
"id": "mp-1202346",
"created_at": "2022-09-04T14:46:32.606944Z",
"structure_string": "Mg2 H32 I4 O32\n1.0\n5.586958 0.000000 0.000000\n0.000000 10.811921 0.000000\n0.000000 4.801926 11.157099\nMg H I O\n2 32 4 32\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.599804 0.640908 0.388996 H\n0.099804 0.359092 0.111004 H\n0.400196 0.359092 0.611004 H\n0.900196 0.640908 0.888996 H\n0.356183 0.481814 0.331234 H\n0.856183 0.518186 0.168766 H\n0.643817 0.518186 0.668766 H\n0.143817 0.481814 0.831234 H\n0.173395 0.753409 0.111716 H\n0.673395 0.246591 0.388284 H\n0.826605 0.246591 0.888284 H\n0.326605 0.753409 0.611716 H\n0.266779 0.810081 0.976309 H\n0.766779 0.189919 0.523691 H\n0.733221 0.189919 0.023691 H\n0.233221 0.810081 0.476309 H\n0.773146 0.789259 0.157545 H\n0.273146 0.210741 0.342455 H\n0.226854 0.210741 0.842455 H\n0.726854 0.789259 0.657545 H\n0.554759 0.874098 0.082357 H\n0.054759 0.125902 0.417643 H\n0.445241 0.125902 0.917643 H\n0.945241 0.874098 0.582357 H\n0.170171 0.109356 0.157504 H\n0.670171 0.890644 0.342496 H\n0.829829 0.890644 0.842496 H\n0.329829 0.109356 0.657504 H\n0.148803 0.949070 0.229142 H\n0.648803 0.050930 0.270858 H\n0.851197 0.050930 0.770858 H\n0.351197 0.949070 0.729142 H\n0.038483 0.623520 0.377327 I\n0.538483 0.376480 0.122673 I\n0.961517 0.376480 0.622673 I\n0.461517 0.623520 0.877327 I\n0.959106 0.643659 0.224373 O\n0.459106 0.356341 0.275627 O\n0.040894 0.356341 0.775627 O\n0.540894 0.643659 0.724373 O\n0.733142 0.696456 0.400713 O\n0.233142 0.303544 0.099287 O\n0.266858 0.303544 0.599287 O\n0.766858 0.696456 0.900713 O\n0.180998 0.782524 0.354976 O\n0.680998 0.217476 0.145024 O\n0.819002 0.217476 0.645024 O\n0.319002 0.782524 0.854976 O\n0.355024 0.550971 0.366852 O\n0.855024 0.449029 0.133148 O\n0.644976 0.449029 0.633148 O\n0.144976 0.550971 0.866852 O\n0.096749 0.561743 0.555973 O\n0.596749 0.438257 0.944027 O\n0.903251 0.438257 0.444027 O\n0.403251 0.561743 0.055973 O\n0.235799 0.835508 0.046313 O\n0.735799 0.164492 0.453687 O\n0.764201 0.164492 0.953687 O\n0.264201 0.835508 0.546313 O\n0.721035 0.881787 0.106446 O\n0.221035 0.118213 0.393554 O\n0.278965 0.118213 0.893554 O\n0.778965 0.881787 0.606446 O\n0.125745 0.024545 0.151195 O\n0.625745 0.975455 0.348805 O\n0.874255 0.975455 0.848805 O\n0.374255 0.024545 0.651195 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Mg",
"H",
"I",
"O"
],
"chemical_system": "H-I-Mg-O",
"density": 2.7114081112225406,
"density_atomic": 0.10386482243580375,
"volume": 673.9529164772341,
"volume_molar": 5.798056183769181,
"formula_full": "Mg2 H32 I4 O32",
"formula_reduced": "MgH16(IO8)2",
"formula_anonymous": "AB2C16D16",
"energy": -361.76545442,
"energy_per_atom": -5.1680779202857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.78145442,
"band_gap": 2.2356,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.262000Z",
"spacegroup": 14
},
{
"id": "mp-1182523",
"created_at": "2022-09-04T14:39:41.077289Z",
"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n9.554165 0.074404 0.000000\n-0.983863 7.294536 0.000000\n0.000000 0.000000 9.990470\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.802993 0.052573 0.345470 H\n0.697007 0.947427 0.845470 H\n0.612946 0.816511 0.029089 H\n0.647920 0.478514 0.131950 H\n0.852080 0.521486 0.631950 H\n0.352080 0.521486 0.868050 H\n0.147920 0.478514 0.368050 H\n0.075158 0.799881 0.259795 H\n0.424842 0.200119 0.759795 H\n0.924842 0.200119 0.740205 H\n0.197007 0.947427 0.654530 H\n0.302993 0.052573 0.154530 H\n0.358279 0.375583 0.495763 H\n0.141721 0.624417 0.995763 H\n0.641721 0.624417 0.504237 H\n0.858279 0.375583 0.004237 H\n0.604371 0.342077 0.447412 H\n0.513715 0.248808 0.325440 H\n0.395629 0.657923 0.552588 H\n0.104371 0.342077 0.052588 H\n0.986285 0.751192 0.825440 H\n0.887054 0.183489 0.529089 H\n0.013715 0.248808 0.174560 H\n0.486285 0.751192 0.674560 H\n0.112946 0.816511 0.470911 H\n0.387054 0.183489 0.970911 H\n0.575158 0.799881 0.240205 H\n0.895629 0.657923 0.947412 H\n0.246772 0.967264 0.233473 C\n0.253228 0.032736 0.733473 C\n0.753228 0.032736 0.766527 C\n0.835969 0.573656 0.531097 C\n0.335969 0.573656 0.968903 C\n0.164031 0.426344 0.468903 C\n0.664031 0.426344 0.031097 C\n0.746772 0.967264 0.266527 C\n0.547724 0.740878 0.961849 N\n0.928663 0.688935 0.469488 N\n0.571337 0.311065 0.969488 N\n0.952276 0.259122 0.461849 N\n0.428663 0.688935 0.030512 N\n0.047724 0.740878 0.538151 N\n0.452276 0.259122 0.038151 N\n0.071337 0.311065 0.530512 N\n0.020501 0.249648 0.076784 O\n0.979499 0.750352 0.923216 O\n0.479499 0.750352 0.576784 O\n0.520501 0.249648 0.423216 O\n0.701795 0.531257 0.476600 O\n0.714491 0.034911 0.649855 O\n0.298205 0.468743 0.523400 O\n0.201795 0.531257 0.023400 O\n0.785509 0.965089 0.149855 O\n0.127985 0.868778 0.186975 O\n0.214491 0.034911 0.850145 O\n0.285509 0.965089 0.350145 O\n0.627985 0.868778 0.313025 O\n0.872015 0.131222 0.813025 O\n0.372015 0.131222 0.686975 O\n0.798205 0.468743 0.976600 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.475770532229451,
"density_atomic": 0.08895276079427208,
"volume": 696.999165021895,
"volume_molar": 6.770043679619872,
"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
"formula_anonymous": "AB4C4D8E14",
"energy": -361.75860588,
"energy_per_atom": -5.834816223870968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.87860588,
"band_gap": 0.7148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 14
},
{
"id": "mp-1661499",
"created_at": "2022-09-04T14:39:06.723135Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.093937 5.361230 -0.000210\n-9.341986 -5.395938 -0.002895\n3.126311 5.379447 10.438607\nLi Co Sb O\n8 6 10 32\ndirect\n0.552833 0.785242 0.894526 Li\n0.047163 0.295720 0.905767 Li\n0.506698 0.491372 0.987021 Li\n0.009382 0.016009 0.981328 Li\n0.748554 0.246516 0.502952 Li\n0.246733 0.753670 0.506412 Li\n0.303937 0.375663 0.392243 Li\n0.828365 0.848503 0.342902 Li\n0.892971 0.282931 0.213853 Co\n0.397315 0.771997 0.204835 Co\n0.388016 0.437968 0.716229 Co\n0.882718 0.941759 0.727042 Co\n0.895737 0.437980 0.716038 Co\n0.390517 0.941703 0.726968 Co\n0.739447 0.579119 0.520718 Sb\n0.238089 0.078875 0.523913 Sb\n0.139675 0.686248 0.720834 Sb\n0.633917 0.192966 0.732463 Sb\n0.014361 0.640474 0.971259 Sb\n0.507293 0.153408 0.985973 Sb\n0.141265 0.520538 0.213297 Sb\n0.643227 0.025885 0.205043 Sb\n0.646161 0.520818 0.213205 Sb\n0.151785 0.025903 0.204845 Sb\n0.845347 0.650443 0.310193 O\n0.346945 0.154945 0.305924 O\n0.947739 0.394224 0.104770 O\n0.452261 0.899096 0.095432 O\n0.342217 0.646980 0.316535 O\n0.845594 0.157004 0.309263 O\n0.094502 0.894654 0.812079 O\n0.593715 0.397610 0.812732 O\n0.452585 0.377624 0.095034 O\n0.953791 0.923952 0.092093 O\n0.698640 0.450926 0.601888 O\n0.193847 0.959515 0.611359 O\n0.194271 0.478843 0.612656 O\n0.681682 0.988145 0.636775 O\n0.076530 0.437407 0.843963 O\n0.568885 0.952341 0.862288 O\n0.958272 0.715523 0.613566 O\n0.457008 0.209621 0.616811 O\n0.427771 0.715488 0.613125 O\n0.926721 0.209391 0.616842 O\n0.083061 0.419265 0.314796 O\n0.591411 0.916807 0.299212 O\n0.602139 0.419480 0.314618 O\n0.108331 0.916264 0.298350 O\n0.302684 0.664053 0.838696 O\n0.784792 0.179351 0.864366 O\n0.858992 0.664307 0.838830 O\n0.351383 0.179024 0.864517 O\n0.704685 0.131982 0.093197 O\n0.227920 0.609745 0.101376 O\n0.202083 0.132241 0.093301 O\n0.670790 0.610326 0.101438 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.095332510149663,
"density_atomic": 0.08034520663991573,
"volume": 696.9924198586731,
"volume_molar": 7.4953329661463375,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.75243145,
"energy_per_atom": -6.459864847321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.94043145,
"band_gap": 0.8189000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0033533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 8
},
{
"id": "mp-754669",
"created_at": "2022-09-04T14:44:20.020892Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-2.729870 0.000062 -6.745634\n0.000005 8.517085 -0.000078\n7.474235 0.000068 -6.734018\nLi V P O\n8 4 8 28\ndirect\n0.086450 0.849382 0.262724 Li\n0.586434 0.849392 0.762733 Li\n0.913548 0.349376 0.737276 Li\n0.413571 0.349397 0.237259 Li\n0.315038 0.164266 0.588719 Li\n0.815034 0.164262 0.088697 Li\n0.684971 0.664274 0.411284 Li\n0.184962 0.664261 0.911302 Li\n0.535188 0.497449 0.743278 V\n0.464823 0.997466 0.256715 V\n0.035148 0.497433 0.243332 V\n0.964852 0.997439 0.756671 V\n0.044780 0.182719 0.433739 P\n0.544775 0.182719 0.933736 P\n0.955217 0.682728 0.566264 P\n0.455226 0.682719 0.066263 P\n0.352486 0.790932 0.561346 P\n0.852487 0.790933 0.061350 P\n0.647519 0.290936 0.438648 P\n0.147500 0.290931 0.938650 P\n0.027204 0.315412 0.094940 O\n0.527213 0.315413 0.594938 O\n0.972789 0.815413 0.905060 O\n0.472785 0.815412 0.405059 O\n0.980051 0.699262 0.129092 O\n0.480080 0.699271 0.629092 O\n0.019908 0.199279 0.870905 O\n0.519926 0.199271 0.370905 O\n0.148030 0.036103 0.355958 O\n0.648024 0.036105 0.855953 O\n0.851975 0.536109 0.644032 O\n0.351977 0.536111 0.144041 O\n0.136789 0.334664 0.360671 O\n0.636788 0.334674 0.860617 O\n0.863223 0.834673 0.639360 O\n0.363219 0.834684 0.139371 O\n0.968937 0.684513 0.409187 O\n0.468939 0.684511 0.909187 O\n0.031068 0.184499 0.590818 O\n0.531064 0.184510 0.090815 O\n0.728754 0.442104 0.357635 O\n0.228764 0.442103 0.857643 O\n0.271246 0.942103 0.642360 O\n0.771245 0.942106 0.142363 O\n0.825309 0.171021 0.427706 O\n0.325289 0.171012 0.927708 O\n0.174699 0.671013 0.572300 O\n0.674703 0.671009 0.072301 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7064157666887243,
"density_atomic": 0.0819129714991654,
"volume": 585.9877760690083,
"volume_molar": 7.351876814847766,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.73787997,
"energy_per_atom": -7.536205832708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.70187997,
"band_gap": 2.7579,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.994000Z",
"spacegroup": 4
},
{
"id": "mp-697692",
"created_at": "2022-09-04T14:42:03.266698Z",
"structure_string": "Li4 Cr4 P8 O32\n1.0\n9.023584 0.000000 0.000000\n0.000000 4.709478 0.000000\n0.000000 1.170730 13.970590\nLi Cr P O\n4 4 8 32\ndirect\n0.156102 0.542684 0.372442 Li\n0.656102 0.457316 0.127558 Li\n0.343898 0.542684 0.872442 Li\n0.843898 0.457316 0.627558 Li\n0.932851 0.358642 0.849125 Cr\n0.567149 0.358642 0.349125 Cr\n0.067149 0.641358 0.150875 Cr\n0.432851 0.641358 0.650875 Cr\n0.401122 0.844797 0.236788 P\n0.901122 0.155203 0.263212 P\n0.775634 0.856776 0.431482 P\n0.598878 0.155203 0.763212 P\n0.224366 0.143224 0.568518 P\n0.098878 0.844797 0.736788 P\n0.275634 0.143224 0.068518 P\n0.724366 0.856776 0.931482 P\n0.260452 0.764872 0.757438 O\n0.915244 0.991425 0.368033 O\n0.829512 0.113878 0.941234 O\n0.061299 0.477724 0.912615 O\n0.084756 0.008575 0.631967 O\n0.709892 0.646765 0.364501 O\n0.170488 0.886122 0.058766 O\n0.041255 0.038039 0.810534 O\n0.541255 0.961961 0.689466 O\n0.938701 0.522276 0.087385 O\n0.790108 0.646765 0.864501 O\n0.584756 0.991425 0.868033 O\n0.670488 0.113878 0.441234 O\n0.329512 0.886122 0.558766 O\n0.209892 0.353235 0.135499 O\n0.504927 0.582808 0.229565 O\n0.495073 0.417192 0.770435 O\n0.004927 0.417192 0.270435 O\n0.239548 0.764872 0.257438 O\n0.415244 0.008575 0.131967 O\n0.995073 0.582808 0.729565 O\n0.290108 0.353235 0.635499 O\n0.561299 0.522276 0.587385 O\n0.836568 0.737915 0.524707 O\n0.438701 0.477724 0.412615 O\n0.958745 0.961961 0.189466 O\n0.663432 0.737915 0.024707 O\n0.739548 0.235128 0.242562 O\n0.336568 0.262085 0.975293 O\n0.760452 0.235128 0.742562 O\n0.458745 0.038039 0.310534 O\n0.163432 0.262085 0.475293 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.784403649790658,
"density_atomic": 0.08084899988112387,
"volume": 593.6993663567475,
"volume_molar": 7.4486274027565464,
"formula_full": "Li4 Cr4 P8 O32",
"formula_reduced": "LiCr(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -361.72947493,
"energy_per_atom": -7.536030727708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.74947493,
"band_gap": 1.2457,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9556722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.859000Z",
"spacegroup": 14
},
{
"id": "mp-561754",
"created_at": "2022-09-04T14:39:26.055555Z",
"structure_string": "K4 Ga4 Co4 C16 Cl12 O16\n1.0\n9.245978 0.000000 0.000000\n0.000000 11.823271 0.000000\n0.000000 3.634994 11.649942\nK Ga Co C Cl O\n4 4 4 16 12 16\ndirect\n0.686081 0.917634 0.871267 K\n0.313919 0.082366 0.128733 K\n0.813919 0.417634 0.871267 K\n0.186081 0.582366 0.128733 K\n0.943835 0.255304 0.206259 Ga\n0.556165 0.755304 0.206259 Ga\n0.056165 0.744696 0.793741 Ga\n0.443835 0.244696 0.793741 Ga\n0.314149 0.363820 0.627887 Co\n0.685851 0.636180 0.372113 Co\n0.814149 0.136180 0.372113 Co\n0.185851 0.863820 0.627887 Co\n0.611891 0.744323 0.428926 C\n0.843745 0.672461 0.287187 C\n0.582133 0.523586 0.342244 C\n0.656255 0.172461 0.287187 C\n0.082133 0.976414 0.657756 C\n0.917867 0.023586 0.342244 C\n0.111891 0.755677 0.571074 C\n0.763257 0.552829 0.503294 C\n0.417867 0.476414 0.657756 C\n0.888109 0.244323 0.428926 C\n0.263257 0.947171 0.496706 C\n0.236743 0.447171 0.496706 C\n0.156255 0.327539 0.712813 C\n0.736743 0.052829 0.503294 C\n0.388109 0.255677 0.571074 C\n0.343745 0.827539 0.712813 C\n0.542449 0.681013 0.057011 Cl\n0.143180 0.560515 0.870066 Cl\n0.179266 0.286057 0.238765 Cl\n0.356820 0.060515 0.870066 Cl\n0.320734 0.786057 0.238765 Cl\n0.957551 0.181013 0.057011 Cl\n0.457551 0.318987 0.942989 Cl\n0.820734 0.713943 0.761235 Cl\n0.856820 0.439485 0.129934 Cl\n0.679266 0.213943 0.761235 Cl\n0.643180 0.939485 0.129934 Cl\n0.042449 0.818987 0.942989 Cl\n0.931808 0.312757 0.471999 O\n0.048680 0.309938 0.764115 O\n0.568192 0.812757 0.471999 O\n0.068192 0.687243 0.528001 O\n0.451320 0.809938 0.764115 O\n0.517891 0.446452 0.324463 O\n0.482109 0.553548 0.675537 O\n0.951320 0.690062 0.235885 O\n0.310527 0.999637 0.408328 O\n0.017891 0.053548 0.675537 O\n0.431808 0.187243 0.528001 O\n0.548680 0.190062 0.235885 O\n0.189473 0.499637 0.408328 O\n0.982109 0.946452 0.324463 O\n0.810527 0.500363 0.591672 O\n0.689473 0.000363 0.591672 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"K",
"Ga",
"Co",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-Ga-K-O",
"density": 2.0139804269405603,
"density_atomic": 0.04397175139812382,
"volume": 1273.5449059777363,
"volume_molar": 13.695476228533739,
"formula_full": "K4 Ga4 Co4 C16 Cl12 O16",
"formula_reduced": "KGaCoC4Cl3O4",
"formula_anonymous": "ABCD3E4F4",
"energy": -361.72563512,
"energy_per_atom": -6.459386341428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.81363512,
"band_gap": 3.4993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.623000Z",
"spacegroup": 14
}
]
}