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=nelements&page=12144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12142",
"results": [
{
"id": "mp-1197081",
"created_at": "2022-09-04T14:39:05.305463Z",
"structure_string": "Na2 Mn4 Si6 B2 H4 O22\n1.0\n6.921192 0.000000 0.000000\n-1.679858 7.448413 0.000000\n-1.925109 -2.085713 8.562837\nNa Mn Si B H O\n2 4 6 2 4 22\ndirect\n0.112555 0.351331 0.185158 Na\n0.887445 0.648669 0.814842 Na\n0.870702 0.124535 0.390338 Mn\n0.129298 0.875465 0.609662 Mn\n0.381001 0.130478 0.401567 Mn\n0.618999 0.869522 0.598433 Mn\n0.268900 0.471577 0.617053 Si\n0.731100 0.528423 0.382947 Si\n0.538439 0.256790 0.783851 Si\n0.461561 0.743210 0.216149 Si\n0.982592 0.258947 0.772649 Si\n0.017408 0.741053 0.227351 Si\n0.278131 0.127050 0.966805 B\n0.721869 0.872950 0.033195 B\n0.702818 0.137264 0.083573 H\n0.297182 0.862736 0.916427 H\n0.452650 0.237871 0.182656 H\n0.547350 0.762129 0.817344 H\n0.559633 0.922101 0.364195 O\n0.440367 0.077899 0.635805 O\n0.187263 0.314524 0.452438 O\n0.812737 0.685476 0.547562 O\n0.477497 0.214164 0.940392 O\n0.522503 0.785836 0.059608 O\n0.913888 0.077767 0.627848 O\n0.086112 0.922233 0.372152 O\n0.126285 0.227832 0.926455 O\n0.873715 0.772168 0.073545 O\n0.673447 0.314633 0.395727 O\n0.326553 0.685367 0.604273 O\n0.092098 0.444148 0.718021 O\n0.907902 0.555852 0.281979 O\n0.791288 0.321031 0.828728 O\n0.208712 0.678969 0.171272 O\n0.475472 0.437803 0.730796 O\n0.524528 0.562197 0.269204 O\n0.803352 0.071593 0.124525 O\n0.196648 0.928407 0.875475 O\n0.321573 0.141815 0.139556 O\n0.678427 0.858185 0.860444 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-Na-O-Si",
"density": 3.05408725468643,
"density_atomic": 0.09061449361427418,
"volume": 441.4304864988943,
"volume_molar": 6.645891313629053,
"formula_full": "Na2 Mn4 Si6 B2 H4 O22",
"formula_reduced": "NaMn2Si3BH2O11",
"formula_anonymous": "ABC2D2E3F11",
"energy": -312.09582247,
"energy_per_atom": -7.802395561749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.30982247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0006068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.867000Z",
"spacegroup": 2
},
{
"id": "mp-1224270",
"created_at": "2022-09-04T14:39:07.952774Z",
"structure_string": "K1 Na1 Ca3 Mg10 Si16 O48\n1.0\n10.159076 0.000000 0.000000\n-4.382621 9.581107 0.000000\n-2.794082 -2.705499 9.821764\nK Na Ca Mg Si O\n1 1 3 10 16 48\ndirect\n0.510416 0.003045 0.743540 K\n0.721865 0.442017 0.608568 Na\n0.716626 0.436425 0.110729 Ca\n0.278553 0.563786 0.892488 Ca\n0.284856 0.563179 0.388718 Ca\n0.817220 0.637401 0.413594 Mg\n0.819377 0.636095 0.904914 Mg\n0.178887 0.360644 0.589706 Mg\n0.179934 0.357384 0.089432 Mg\n0.900108 0.799811 0.700363 Mg\n0.899626 0.799069 0.201039 Mg\n0.099166 0.198487 0.799195 Mg\n0.100444 0.199823 0.301735 Mg\n0.003102 0.998563 0.004986 Mg\n0.998507 0.999822 0.501453 Mg\n0.192585 0.832958 0.949522 Si\n0.187255 0.830579 0.444794 Si\n0.357021 0.169444 0.528893 Si\n0.359478 0.167402 0.033794 Si\n0.807991 0.168161 0.551226 Si\n0.812621 0.168816 0.054715 Si\n0.643103 0.830685 0.970459 Si\n0.640638 0.832692 0.466829 Si\n0.117780 0.660029 0.656136 Si\n0.114858 0.654970 0.153966 Si\n0.460268 0.344750 0.328353 Si\n0.457805 0.341100 0.826247 Si\n0.884136 0.342292 0.842515 Si\n0.883429 0.343581 0.345456 Si\n0.539621 0.655905 0.173436 Si\n0.542196 0.658881 0.673234 Si\n0.952027 0.658152 0.610637 O\n0.944944 0.649073 0.110119 O\n0.295699 0.350704 0.785873 O\n0.294067 0.348910 0.284169 O\n0.054543 0.347822 0.889342 O\n0.055180 0.352263 0.389733 O\n0.706228 0.657371 0.718501 O\n0.703126 0.649386 0.213934 O\n0.023437 0.823836 0.910493 O\n0.018688 0.821014 0.407732 O\n0.197127 0.178975 0.497387 O\n0.198591 0.175365 0.997825 O\n0.978463 0.178763 0.590572 O\n0.980890 0.177245 0.092896 O\n0.801907 0.820487 0.003718 O\n0.799607 0.822487 0.501013 O\n0.323434 0.999599 0.514730 O\n0.329957 0.000126 0.019891 O\n0.670812 0.999981 0.481973 O\n0.675396 0.999828 0.983746 O\n0.126908 0.512882 0.666031 O\n0.122544 0.507202 0.163464 O\n0.609378 0.495963 0.407132 O\n0.613536 0.488343 0.909383 O\n0.884225 0.492625 0.839845 O\n0.876938 0.491771 0.335061 O\n0.384696 0.508062 0.088804 O\n0.386126 0.511260 0.590565 O\n0.226033 0.768363 0.817089 O\n0.218955 0.761152 0.315098 O\n0.452524 0.233893 0.430489 O\n0.456022 0.232743 0.932786 O\n0.776551 0.227494 0.686464 O\n0.780374 0.238117 0.183613 O\n0.541594 0.762430 0.065459 O\n0.542059 0.767785 0.566962 O\n0.211192 0.731655 0.054300 O\n0.217809 0.740265 0.558575 O\n0.470296 0.255134 0.689500 O\n0.479199 0.269165 0.188181 O\n0.788747 0.264323 0.443044 O\n0.786523 0.259894 0.941297 O\n0.523681 0.739885 0.811393 O\n0.519864 0.732201 0.311327 O\n0.065531 0.999342 0.223005 O\n0.065237 0.999697 0.719164 O\n0.935109 0.999564 0.774910 O\n0.934756 0.999606 0.276744 O\n",
"nsites": 79,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8533230171617983,
"density_atomic": 0.08263569748740396,
"volume": 956.0033061019647,
"volume_molar": 7.287577818191644,
"formula_full": "K1 Na1 Ca3 Mg10 Si16 O48",
"formula_reduced": "KNaCa3Mg10(SiO3)16",
"formula_anonymous": "ABC3D10E16F48",
"energy": -587.57561203,
"energy_per_atom": -7.437665975063291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.25561203,
"band_gap": 3.3256,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.955000Z",
"spacegroup": 1
},
{
"id": "mp-759502",
"created_at": "2022-09-04T14:39:06.815519Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.198991 0.000000 0.000000\n-1.966875 7.097018 0.000000\n-1.724824 -2.875271 9.630246\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.351937 0.128903 0.279266 Li\n0.648063 0.871097 0.720734 Li\n0.744578 0.743201 0.248848 V\n0.255422 0.256799 0.751152 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.613764 0.286047 0.063029 P\n0.888858 0.207513 0.437384 P\n0.111142 0.792487 0.562616 P\n0.386236 0.713953 0.936971 P\n0.148754 0.794992 0.142304 H\n0.329991 0.682738 0.345508 H\n0.670009 0.317262 0.654492 H\n0.851246 0.205008 0.857696 H\n0.790669 0.157429 0.088018 O\n0.344771 0.219164 0.108408 O\n0.439468 0.715962 0.093434 O\n0.777369 0.502432 0.152984 O\n0.709536 0.998939 0.342052 O\n0.034842 0.881296 0.162520 O\n0.163832 0.269306 0.396920 O\n0.481010 0.625189 0.343777 O\n0.711997 0.339547 0.411728 O\n0.063052 0.789359 0.406143 O\n0.936948 0.210641 0.593857 O\n0.288003 0.660453 0.588272 O\n0.518990 0.374811 0.656223 O\n0.836168 0.730694 0.603080 O\n0.965158 0.118704 0.837480 O\n0.290464 0.001061 0.657948 O\n0.222631 0.497568 0.847016 O\n0.560532 0.284038 0.906566 O\n0.655229 0.780836 0.891592 O\n0.209331 0.842571 0.911982 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.120181897984214,
"density_atomic": 0.09568559539800041,
"volume": 355.3303907299564,
"volume_molar": 6.29367538023999,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.14288188,
"energy_per_atom": -7.563025937647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.00488188,
"band_gap": 1.3166,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0053931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.402000Z",
"spacegroup": 2
},
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P-Sn",
"density": 3.551133726382656,
"density_atomic": 0.0851947638899879,
"volume": 469.5124227546666,
"volume_molar": 7.068674745993072,
"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -289.96267352,
"energy_per_atom": -7.249066838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.33967352,
"band_gap": 3.0536,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.745413025244621,
"density_atomic": 0.07360269897860554,
"volume": 285.31562417438215,
"volume_molar": 8.181956427644705,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6507494,
"energy_per_atom": -7.55479759047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.8947494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.031079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.881000Z",
"spacegroup": 1
},
{
"id": "mp-1183028",
"created_at": "2022-09-04T14:39:05.744648Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.208915 0.000000 0.000000\n0.000000 10.365120 0.000000\n0.000000 4.088538 11.290604\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.797009 0.307509 0.207239 Ag\n0.702991 0.307509 0.707239 Ag\n0.202991 0.692491 0.792761 Ag\n0.297009 0.692491 0.292761 Ag\n0.091895 0.271623 0.053054 P\n0.408105 0.271623 0.553054 P\n0.908105 0.728377 0.946946 P\n0.591895 0.728377 0.446946 P\n0.018738 0.305780 0.792087 P\n0.481262 0.305780 0.292087 P\n0.981262 0.694220 0.207913 P\n0.518738 0.694220 0.707913 P\n0.271943 0.383237 0.128089 H\n0.228057 0.383237 0.628089 H\n0.728057 0.616763 0.871911 H\n0.771943 0.616763 0.371911 H\n0.109850 0.469387 0.094062 H\n0.390150 0.469387 0.594062 H\n0.890150 0.530613 0.905938 H\n0.609850 0.530613 0.405938 H\n0.019352 0.513885 0.649708 H\n0.480648 0.513885 0.149708 H\n0.980648 0.486115 0.350292 H\n0.519352 0.486115 0.850292 H\n0.733543 0.698184 0.609741 H\n0.766457 0.698184 0.109741 H\n0.266457 0.301816 0.390259 H\n0.233543 0.301816 0.890259 H\n0.022227 0.143834 0.704003 H\n0.477773 0.143834 0.204003 H\n0.977773 0.856166 0.295997 H\n0.522227 0.856166 0.795997 H\n0.066406 0.071680 0.850818 H\n0.433594 0.071680 0.350818 H\n0.933594 0.928320 0.149182 H\n0.566406 0.928320 0.649182 H\n0.174173 0.050306 0.081846 H\n0.325827 0.050306 0.581846 H\n0.825827 0.949694 0.918154 H\n0.674173 0.949694 0.418154 H\n0.213709 0.103987 0.201899 H\n0.286291 0.103987 0.701899 H\n0.786291 0.896013 0.798101 H\n0.713709 0.896013 0.298101 H\n0.811354 0.221324 0.979671 S\n0.688646 0.221324 0.479671 S\n0.188646 0.778676 0.020329 S\n0.311354 0.778676 0.520329 S\n0.914960 0.283388 0.061174 N\n0.585040 0.283388 0.561174 N\n0.085040 0.716612 0.938826 N\n0.414960 0.716612 0.438826 N\n0.851724 0.311830 0.843709 N\n0.648276 0.311830 0.343709 N\n0.148276 0.688170 0.156291 N\n0.351724 0.688170 0.656291 N\n0.125650 0.305984 0.908816 N\n0.374350 0.305984 0.408816 N\n0.874350 0.694016 0.091184 N\n0.625650 0.694016 0.591184 N\n0.158293 0.375649 0.114182 N\n0.341707 0.375649 0.614182 N\n0.841707 0.624351 0.885818 N\n0.658293 0.624351 0.385818 N\n0.052989 0.415124 0.668628 N\n0.447011 0.415124 0.168628 N\n0.947011 0.584876 0.331372 N\n0.552989 0.584876 0.831372 N\n0.066537 0.158035 0.776747 N\n0.433463 0.158035 0.276747 N\n0.933463 0.841965 0.223253 N\n0.566537 0.841965 0.723253 N\n0.174984 0.126685 0.118087 N\n0.325016 0.126685 0.618087 N\n0.825016 0.873315 0.881913 N\n0.674984 0.873315 0.381913 N\n0.848934 0.075867 0.005231 O\n0.651066 0.075867 0.505231 O\n0.151066 0.924133 0.994769 O\n0.348934 0.924133 0.494769 O\n0.662142 0.248091 0.002335 O\n0.837858 0.248091 0.502335 O\n0.337858 0.751909 0.997665 O\n0.162142 0.751909 0.497665 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.0954397903702793,
"density_atomic": 0.07794339378978432,
"volume": 1077.705189827255,
"volume_molar": 7.726300417764583,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -498.29355382,
"energy_per_atom": -5.932066116904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68955382,
"band_gap": 3.4266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.097000Z",
"spacegroup": 14
},
{
"id": "mp-770929",
"created_at": "2022-09-04T14:39:05.308928Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.815864 0.334648 0.105590\n0.256113 6.752439 -0.052669\n0.045958 -0.039498 5.160699\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.084387 0.210119 0.743455 Na\n0.245226 0.517555 0.247964 Na\n0.751350 0.491527 0.754237 Na\n0.295037 0.054786 0.215627 Li\n0.714387 0.951251 0.778341 Li\n0.906801 0.805992 0.262388 Li\n0.359482 0.758230 0.778547 Mn\n0.650091 0.235345 0.223205 Mn\n0.422100 0.244582 0.712740 P\n0.584951 0.750799 0.289135 P\n0.035901 0.762292 0.737739 C\n0.954415 0.237147 0.260519 C\n0.100969 0.236718 0.281508 O\n0.062576 0.752802 0.983436 O\n0.148542 0.766550 0.569783 O\n0.326966 0.078233 0.823239 O\n0.338012 0.444790 0.800006 O\n0.428754 0.230098 0.409395 O\n0.419432 0.780946 0.187662 O\n0.587706 0.221335 0.811053 O\n0.575858 0.768607 0.591863 O\n0.662651 0.547940 0.204399 O\n0.688597 0.910549 0.180758 O\n0.866562 0.236597 0.466690 O\n0.891290 0.235047 0.035695 O\n0.897956 0.770162 0.650615 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.759115231605815,
"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.783342,
"energy_per_atom": -7.26089776923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.829342,
"band_gap": 3.4453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0015223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.969000Z",
"spacegroup": 1
},
{
"id": "mp-1209137",
"created_at": "2022-09-04T14:39:06.742415Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n7.242460 0.440909 0.590565\n3.718260 7.283104 0.620542\n-0.178653 -0.132329 8.038492\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.874490 0.360992 0.227328 H\n0.125510 0.639008 0.772672 H\n0.224415 0.573903 0.358999 H\n0.775585 0.426097 0.641001 H\n0.659403 0.038119 0.625189 H\n0.340597 0.961881 0.374811 H\n0.219878 0.027830 0.948351 H\n0.780122 0.972170 0.051649 H\n0.307779 0.503747 0.565314 H\n0.692221 0.496253 0.434686 H\n0.419857 0.852146 0.174671 H\n0.580143 0.147854 0.825329 H\n0.984891 0.247624 0.974499 H\n0.015109 0.752376 0.025501 H\n0.158080 0.117463 0.185112 C\n0.841920 0.882537 0.814888 C\n0.005804 0.735538 0.540646 C\n0.994196 0.264462 0.459354 C\n0.182914 0.112689 0.589278 S\n0.817086 0.887311 0.410722 S\n0.670851 0.032703 0.753249 N\n0.329149 0.967297 0.246751 N\n0.192831 0.590226 0.484396 N\n0.807169 0.409774 0.515604 N\n0.010346 0.259097 0.286341 N\n0.989654 0.740903 0.713659 N\n0.123587 0.139102 0.022789 N\n0.876413 0.860898 0.977211 N\n0.265227 0.562666 0.112640 F\n0.734773 0.437334 0.887360 F\n0.593696 0.266767 0.050295 F\n0.406304 0.733233 0.949705 F\n0.610489 0.523857 0.177254 F\n0.389511 0.476143 0.822746 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.5337664998549554,
"density_atomic": 0.08498109010754148,
"volume": 411.8563312815634,
"volume_molar": 7.086447999642189,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -212.02793351,
"energy_per_atom": -6.057940957428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.36193351000003,
"band_gap": 3.2855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.986000Z",
"spacegroup": 2
},
{
"id": "mp-1208085",
"created_at": "2022-09-04T14:48:31.214812Z",
"structure_string": "V2 Co4 P4 H6 N2 O18\n1.0\n6.238173 0.000000 0.000000\n0.000000 7.736010 0.000000\n0.000000 0.000000 9.849621\nV Co P H N O\n2 4 4 6 2 18\ndirect\n0.000000 0.204881 0.438443 V\n0.000000 0.795119 0.938443 V\n0.243888 0.501150 0.172594 Co\n0.756112 0.498850 0.672594 Co\n0.243888 0.498850 0.672594 Co\n0.756112 0.501150 0.172594 Co\n0.500000 0.329911 0.427096 P\n0.500000 0.670089 0.927096 P\n0.000000 0.169838 0.118475 P\n0.000000 0.830162 0.618475 P\n0.060223 0.705604 0.338752 H\n0.939777 0.294396 0.838752 H\n0.060223 0.294396 0.838752 H\n0.939777 0.705604 0.338752 H\n0.000000 0.389668 0.325518 H\n0.000000 0.610332 0.825519 H\n0.500000 0.990173 0.169373 N\n0.500000 0.009827 0.669373 N\n0.300528 0.214992 0.415219 O\n0.699472 0.785008 0.915219 O\n0.300528 0.785008 0.915219 O\n0.699472 0.214992 0.415219 O\n0.000000 0.089702 0.263117 O\n0.000000 0.910298 0.763117 O\n0.204033 0.277574 0.093775 O\n0.795967 0.722426 0.593775 O\n0.204033 0.722426 0.593775 O\n0.795967 0.277574 0.093775 O\n0.000000 0.013627 0.018497 O\n0.000000 0.986373 0.518497 O\n0.500000 0.590435 0.071051 O\n0.500000 0.409565 0.571051 O\n0.500000 0.469292 0.313211 O\n0.500000 0.530708 0.813211 O\n0.000000 0.647036 0.079238 O\n0.000000 0.352964 0.579238 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"V",
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P-V",
"density": 2.7373352501797794,
"density_atomic": 0.0757370776906964,
"volume": 475.32861179329956,
"volume_molar": 7.95137724298513,
"formula_full": "V2 Co4 P4 H6 N2 O18",
"formula_reduced": "VCo2P2H3NO9",
"formula_anonymous": "ABC2D2E3F9",
"energy": -243.69870089,
"energy_per_atom": -6.769408358055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.30670089,
"band_gap": 1.5049,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.262000Z",
"spacegroup": 26
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
"energy_per_atom": -6.994723407692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.4656172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5099329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
},
{
"id": "mp-1181798",
"created_at": "2022-09-04T14:39:06.326677Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n11.071314 0.427966 0.000000\n-2.371897 10.087969 0.000000\n0.000000 0.000000 6.419980\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.365692 0.347786 0.664756 K\n0.634308 0.152214 0.164756 K\n0.634308 0.652214 0.335244 K\n0.365692 0.847786 0.835244 K\n0.099689 0.720368 0.433014 Na\n0.900311 0.779632 0.933014 Na\n0.900311 0.279632 0.566986 Na\n0.099689 0.220368 0.066986 Na\n0.151750 0.519844 0.940075 Ti\n0.848250 0.980156 0.440075 Ti\n0.848250 0.480156 0.059925 Ti\n0.151750 0.019844 0.559925 Ti\n0.356245 0.948184 0.361756 H\n0.643755 0.551816 0.861756 H\n0.643755 0.051816 0.638244 H\n0.356245 0.448184 0.138244 H\n0.005167 0.492500 0.444092 H\n0.994833 0.007500 0.944092 H\n0.994833 0.507500 0.555908 H\n0.005167 0.992500 0.055908 H\n0.446114 0.925688 0.255405 O\n0.553886 0.574312 0.755405 O\n0.553886 0.074312 0.744595 O\n0.446114 0.425688 0.244595 O\n0.274400 0.452006 0.027494 O\n0.725600 0.047994 0.527494 O\n0.725600 0.547994 0.972506 O\n0.274400 0.952006 0.472506 O\n0.479037 0.828033 0.365564 O\n0.520963 0.671967 0.865564 O\n0.520963 0.171967 0.634436 O\n0.479037 0.328033 0.134436 O\n0.026820 0.423567 0.138579 F\n0.973180 0.076433 0.638579 F\n0.973180 0.576433 0.861421 F\n0.026820 0.923567 0.361421 F\n0.214085 0.620382 0.705135 F\n0.785915 0.879618 0.205135 F\n0.785915 0.379618 0.294865 F\n0.214085 0.120382 0.794865 F\n0.176171 0.670341 0.115196 F\n0.823829 0.829659 0.615196 F\n0.823829 0.329659 0.884804 F\n0.176171 0.170341 0.384804 F\n0.092280 0.368754 0.766380 F\n0.907720 0.131246 0.266380 F\n0.907720 0.631246 0.233620 F\n0.092280 0.868754 0.733620 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Na-O-Ti",
"density": 2.166140543088752,
"density_atomic": 0.0663399757450304,
"volume": 723.5456368642965,
"volume_molar": 9.077695148917996,
"formula_full": "K4 Na4 Ti4 H8 O12 F16",
"formula_reduced": "KNaTiH2O3F4",
"formula_anonymous": "ABCD2E3F4",
"energy": -266.60628452000003,
"energy_per_atom": -5.554297594166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.28228452,
"band_gap": 0.6515,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.433000Z",
"spacegroup": 14
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
}
]
}