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=total_magnetization&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=109",
"results": [
{
"id": "mp-1518052",
"created_at": "2022-09-04T14:41:27.280179Z",
"structure_string": "Ba4 Sr4 Ce4 Sn4 O24\n1.0\n8.561609 0.000000 0.000000\n0.000000 8.573004 0.000000\n0.000000 0.000000 8.574933\nBa Sr Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749965 0.747357 0.749520 Ce\n0.250035 0.252643 0.749520 Ce\n0.250035 0.747357 0.250480 Ce\n0.749965 0.252643 0.250480 Ce\n0.250246 0.252544 0.250474 Sn\n0.749754 0.747456 0.250474 Sn\n0.749754 0.252544 0.749526 Sn\n0.250246 0.747456 0.749526 Sn\n0.007287 0.228596 0.274571 O\n0.992713 0.771404 0.274571 O\n0.992713 0.228596 0.725429 O\n0.007287 0.771404 0.725429 O\n0.272033 0.008494 0.226553 O\n0.272033 0.991506 0.773447 O\n0.727967 0.991506 0.226553 O\n0.727967 0.008494 0.773447 O\n0.218998 0.282814 0.008194 O\n0.781002 0.282814 0.991806 O\n0.218998 0.717186 0.991806 O\n0.781002 0.717186 0.008194 O\n0.491448 0.286071 0.217198 O\n0.508552 0.713929 0.217198 O\n0.508552 0.286071 0.782802 O\n0.491448 0.713929 0.782802 O\n0.217581 0.492483 0.286142 O\n0.217581 0.507517 0.713858 O\n0.782419 0.507517 0.286142 O\n0.782419 0.492483 0.713858 O\n0.286030 0.220874 0.491788 O\n0.713970 0.220874 0.508212 O\n0.286030 0.779126 0.508212 O\n0.713970 0.779126 0.491788 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Sn",
"O"
],
"chemical_system": "Ba-Ce-O-Sn-Sr",
"density": 6.118503694667112,
"density_atomic": 0.06355369997553988,
"volume": 629.3890051310141,
"volume_molar": 9.475672954238323,
"formula_full": "Ba4 Sr4 Ce4 Sn4 O24",
"formula_reduced": "BaSrCeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -297.40756549,
"energy_per_atom": -7.435189137250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.91956549,
"band_gap": 2.1779999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.722000Z",
"spacegroup": 16
},
{
"id": "mp-1035646",
"created_at": "2022-09-04T14:41:20.526942Z",
"structure_string": "K1 Mg14 Sb1 O16\n1.0\n8.728760 0.000000 0.000000\n0.000000 8.825059 0.000000\n0.000000 0.000000 4.453127\nK Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.235983 0.500000 Mg\n-0.000000 0.764017 0.500000 Mg\n0.500000 0.247042 0.500000 Mg\n0.500000 0.752958 0.500000 Mg\n0.253220 0.000000 0.500000 Mg\n0.261443 0.500000 0.500000 Mg\n0.746780 0.000000 0.500000 Mg\n0.738557 0.500000 0.500000 Mg\n0.258689 0.242261 -0.000000 Mg\n0.258689 0.757739 -0.000000 Mg\n0.741311 0.242261 0.000000 Mg\n0.741311 0.757739 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.276087 0.000000 0.000000 O\n0.265403 0.500000 0.000000 O\n0.723913 0.000000 -0.000000 O\n0.734597 0.500000 -0.000000 O\n0.249708 0.251529 0.500000 O\n0.249708 0.748471 0.500000 O\n0.750292 0.251529 0.500000 O\n0.750292 0.748471 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.259689 0.000000 O\n-0.000000 0.740311 -0.000000 O\n0.500000 0.254285 0.000000 O\n0.500000 0.745715 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Sb",
"O"
],
"chemical_system": "K-Mg-O-Sb",
"density": 3.665032407344262,
"density_atomic": 0.09328562532502738,
"volume": 343.03248639332213,
"volume_molar": 6.455593494729283,
"formula_full": "K1 Mg14 Sb1 O16",
"formula_reduced": "KMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -193.16498152,
"energy_per_atom": -6.0364056725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.17298152,
"band_gap": 5.1607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.063000Z",
"spacegroup": 47
},
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8540393926690422,
"density_atomic": 0.06613942684829534,
"volume": 559.4242611879185,
"volume_molar": 9.105220663331488,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -212.52753012,
"energy_per_atom": -5.743987300540541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.73953012,
"band_gap": 4.273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.318000Z",
"spacegroup": 1
},
{
"id": "mp-759813",
"created_at": "2022-09-04T14:41:13.672381Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n1.462476 0.856895 4.850532\n-2.920937 5.194417 -0.036553\n-6.173440 -6.853961 4.933557\nLi Ti V O\n8 4 4 16\ndirect\n0.999987 0.500002 0.500004 Li\n0.500007 0.749999 0.999997 Li\n0.999987 0.000002 0.500004 Li\n0.500012 0.249998 0.999996 Li\n0.500014 0.250008 0.499996 Li\n0.999990 0.500012 0.000006 Li\n0.500013 0.750006 0.499996 Li\n0.999991 0.000012 0.000006 Li\n0.249985 0.624972 0.250011 Ti\n0.750026 0.874959 0.749983 Ti\n0.249984 0.124967 0.250011 Ti\n0.750025 0.374953 0.749983 Ti\n0.749981 0.375008 0.249993 V\n0.250021 0.625012 0.750000 V\n0.749980 0.875008 0.249993 V\n0.250022 0.125012 0.750001 V\n0.895171 0.684019 0.368009 O\n0.395247 0.934019 0.868014 O\n0.895170 0.184011 0.368009 O\n0.395247 0.434014 0.868014 O\n0.604763 0.065999 0.131989 O\n0.104825 0.315996 0.631986 O\n0.604763 0.566004 0.131989 O\n0.104825 0.816005 0.631987 O\n0.364843 0.432249 0.364533 O\n0.864838 0.682251 0.864536 O\n0.364825 0.932251 0.364537 O\n0.864822 0.182251 0.864537 O\n0.135166 0.317749 0.135472 O\n0.635161 0.567749 0.635472 O\n0.135183 0.817748 0.135470 O\n0.635179 0.067746 0.635467 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8821285635272407,
"density_atomic": 0.10585308084044974,
"volume": 302.3057972987387,
"volume_molar": 5.689150199678226,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.38095769,
"energy_per_atom": -7.8244049278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.58895769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.718000Z",
"spacegroup": 10
},
{
"id": "mp-1518644",
"created_at": "2022-09-04T14:41:56.734672Z",
"structure_string": "K1 Sr1 Hf1 Bi1 O6\n1.0\n0.000000 -4.183853 -4.183853\n4.183853 0.000000 -4.183853\n4.183853 -4.183853 0.000000\nK Sr Hf Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747133 0.252867 0.252867 O\n0.252867 0.747133 0.747133 O\n0.747133 0.252867 0.747133 O\n0.252867 0.747133 0.252867 O\n0.747133 0.747133 0.252867 O\n0.252867 0.252867 0.747133 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Hf",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-K-O-Sr",
"density": 6.917536332073094,
"density_atomic": 0.0682717056161393,
"volume": 146.473563385474,
"volume_molar": 8.820844163261066,
"formula_full": "K1 Sr1 Hf1 Bi1 O6",
"formula_reduced": "KSrHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.80525618,
"energy_per_atom": -7.280525618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.68325618,
"band_gap": 1.1399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.962000Z",
"spacegroup": 216
},
{
"id": "mp-1234206",
"created_at": "2022-09-04T14:42:54.666400Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n11.346427 0.179431 0.000000\n0.218943 12.571439 0.000000\n0.000000 0.000000 3.493442\nBa Mg Tl O\n4 1 8 16\ndirect\n0.225339 0.309633 0.750000 Ba\n0.252775 0.853487 0.250000 Ba\n0.752566 0.147201 0.750000 Ba\n0.765502 0.655611 0.250000 Ba\n0.304967 0.546036 0.750000 Mg\n0.041900 0.590018 0.750000 Tl\n0.059763 0.096263 0.750000 Tl\n0.473685 0.647001 0.250000 Tl\n0.415504 0.095282 0.250000 Tl\n0.591624 0.906423 0.750000 Tl\n0.581488 0.385334 0.750000 Tl\n0.933329 0.883759 0.250000 Tl\n0.912642 0.375858 0.250000 Tl\n0.021932 0.703714 0.250000 O\n0.076856 0.915243 0.750000 O\n0.104763 0.473104 0.250000 O\n0.188705 0.146229 0.250000 O\n0.331697 0.697606 0.750000 O\n0.389319 0.967490 0.750000 O\n0.354391 0.490600 0.250000 O\n0.431148 0.204750 0.750000 O\n0.572959 0.797507 0.250000 O\n0.592149 0.597516 0.750000 O\n0.617734 0.027926 0.250000 O\n0.736699 0.307371 0.250000 O\n0.812885 0.834083 0.750000 O\n0.870447 0.510311 0.750000 O\n0.921687 0.064788 0.250000 O\n0.990547 0.275065 0.750000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Tl",
"O"
],
"chemical_system": "Ba-Mg-O-Tl",
"density": 8.215420831961021,
"density_atomic": 0.05821299873209317,
"volume": 498.17052259175455,
"volume_molar": 10.345010377690711,
"formula_full": "Ba4 Mg1 Tl8 O16",
"formula_reduced": "Ba4MgTl8O16",
"formula_anonymous": "AB4C8D16",
"energy": -155.22180379,
"energy_per_atom": -5.35247599275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.22980379,
"band_gap": 0.0449999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.828000Z",
"spacegroup": 6
},
{
"id": "mp-1113981",
"created_at": "2022-09-04T14:42:51.546021Z",
"structure_string": "Rb2 Li1 Er1 Cl6\n1.0\n0.000000 5.221679 5.221679\n5.221679 0.000000 5.221679\n5.221679 5.221679 0.000000\nRb Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.749783 0.250217 0.250217 Cl\n0.250217 0.250217 0.749783 Cl\n0.250217 0.749783 0.749783 Cl\n0.250217 0.749783 0.250217 Cl\n0.749783 0.250217 0.749783 Cl\n0.749783 0.749783 0.250217 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-Li-Rb",
"density": 3.253185523303568,
"density_atomic": 0.03511878590816413,
"volume": 284.7478846834304,
"volume_molar": 17.14791842675866,
"formula_full": "Rb2 Li1 Er1 Cl6",
"formula_reduced": "Rb2LiErCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.19107751,
"energy_per_atom": -4.419107751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50707751,
"band_gap": 5.211499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.132000Z",
"spacegroup": 225
},
{
"id": "mp-560101",
"created_at": "2022-09-04T14:43:15.186158Z",
"structure_string": "Cr24 P16 O64\n1.0\n8.631711 0.000000 0.000000\n0.000000 10.541040 0.000000\n0.000000 0.000000 14.466163\nCr P O\n24 16 64\ndirect\n0.967167 0.494933 0.459830 Cr\n0.203569 0.419670 0.089546 Cr\n0.154358 0.733914 0.762356 Cr\n0.845642 0.233914 0.737644 Cr\n0.703569 0.080330 0.910454 Cr\n0.796431 0.919670 0.410454 Cr\n0.654358 0.766086 0.237644 Cr\n0.605428 0.418194 0.611116 Cr\n0.691458 0.166902 0.143903 Cr\n0.843284 0.656566 0.868921 Cr\n0.308542 0.666902 0.356097 Cr\n0.345642 0.266086 0.262356 Cr\n0.343284 0.843434 0.131079 Cr\n0.105428 0.081806 0.388884 Cr\n0.394572 0.918194 0.888884 Cr\n0.191458 0.333098 0.856097 Cr\n0.296431 0.580330 0.589546 Cr\n0.808542 0.833098 0.643903 Cr\n0.894572 0.581806 0.111116 Cr\n0.532833 0.505067 0.959830 Cr\n0.656716 0.343434 0.368921 Cr\n0.032833 0.994933 0.040170 Cr\n0.467167 0.005067 0.540170 Cr\n0.156716 0.156566 0.631079 Cr\n0.148653 0.824073 0.535976 P\n0.531679 0.501224 0.188631 P\n0.851347 0.324073 0.964024 P\n0.968321 0.498776 0.688631 P\n0.799505 0.156692 0.528938 P\n0.468321 0.001224 0.311369 P\n0.964077 0.327859 0.260780 P\n0.351347 0.175927 0.035976 P\n0.299505 0.343308 0.471062 P\n0.031679 0.998776 0.811369 P\n0.700495 0.843308 0.028938 P\n0.464077 0.172141 0.739220 P\n0.648653 0.675927 0.464024 P\n0.200495 0.656692 0.971062 P\n0.535923 0.672141 0.760780 P\n0.035923 0.827859 0.239220 P\n0.549677 0.976529 0.406008 O\n0.577481 0.809039 0.103782 O\n0.477838 0.636887 0.453130 O\n0.807513 0.947971 0.066101 O\n0.932674 0.909966 0.752211 O\n0.215659 0.759319 0.626675 O\n0.743096 0.553749 0.484835 O\n0.243096 0.946251 0.515165 O\n0.117225 0.907419 0.159414 O\n0.256904 0.053749 0.015165 O\n0.882886 0.101202 0.441622 O\n0.067326 0.409966 0.747789 O\n0.994526 0.919547 0.321076 O\n0.309100 0.063074 0.323830 O\n0.387003 0.734824 0.798405 O\n0.054212 0.131319 0.762900 O\n0.612997 0.234824 0.701595 O\n0.348589 0.276322 0.763388 O\n0.211621 0.219511 0.497891 O\n0.522162 0.136887 0.046870 O\n0.382775 0.092581 0.659414 O\n0.005474 0.419547 0.178924 O\n0.022162 0.363113 0.953130 O\n0.945788 0.631319 0.737100 O\n0.809100 0.436926 0.676170 O\n0.715659 0.740681 0.373325 O\n0.190900 0.936926 0.823830 O\n0.432674 0.590034 0.247789 O\n0.756904 0.446251 0.984835 O\n0.450323 0.476529 0.093992 O\n0.692487 0.052029 0.566101 O\n0.165732 0.720977 0.461302 O\n0.334268 0.279023 0.961302 O\n0.049677 0.523471 0.593992 O\n0.651411 0.776322 0.736612 O\n0.788379 0.719511 0.002109 O\n0.711621 0.280489 0.502109 O\n0.112997 0.265176 0.298405 O\n0.567326 0.090034 0.252211 O\n0.284341 0.240681 0.126675 O\n0.117114 0.601202 0.058378 O\n0.617225 0.592581 0.840586 O\n0.505474 0.080453 0.821076 O\n0.690900 0.563074 0.176170 O\n0.848589 0.223678 0.236612 O\n0.834268 0.220977 0.038698 O\n0.882775 0.407419 0.340586 O\n0.617114 0.898798 0.941622 O\n0.192487 0.447971 0.433899 O\n0.665732 0.779023 0.538698 O\n0.887003 0.765176 0.201595 O\n0.977838 0.863113 0.546870 O\n0.494526 0.580453 0.678924 O\n0.784341 0.259319 0.873325 O\n0.382886 0.398798 0.558378 O\n0.151411 0.723678 0.263388 O\n0.554212 0.368681 0.237100 O\n0.445788 0.868681 0.262900 O\n0.950323 0.023471 0.906008 O\n0.288379 0.780489 0.997891 O\n0.422519 0.309039 0.396218 O\n0.307513 0.552029 0.933899 O\n0.077481 0.690961 0.896218 O\n0.922519 0.190961 0.603782 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.491362074750974,
"density_atomic": 0.07901319664582772,
"volume": 1316.2358240759988,
"volume_molar": 7.621689813404099,
"formula_full": "Cr24 P16 O64",
"formula_reduced": "Cr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -880.49504831,
"energy_per_atom": -8.466298541442308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.55104831,
"band_gap": 2.3522,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.491000Z",
"spacegroup": 19
},
{
"id": "mp-1197821",
"created_at": "2022-09-04T14:41:48.918212Z",
"structure_string": "Al2 H28 Se2 N2 O28\n1.0\n6.217915 0.000000 0.000000\n-0.897166 7.781441 0.000000\n-2.619128 -0.410968 12.163543\nAl H Se N O\n2 28 2 2 28\ndirect\n0.412401 0.750107 0.782948 Al\n0.587599 0.249893 0.217052 Al\n0.643686 0.806327 0.979327 H\n0.356314 0.193673 0.020673 H\n0.408151 0.448969 0.868519 H\n0.591849 0.551031 0.131481 H\n0.643982 0.990684 0.921461 H\n0.356018 0.009316 0.078539 H\n0.691386 0.748447 0.653433 H\n0.308614 0.251553 0.346567 H\n0.167623 0.733942 0.927717 H\n0.832377 0.266058 0.072283 H\n0.223344 0.674196 0.577724 H\n0.776656 0.325804 0.422276 H\n0.319688 0.003615 0.651793 H\n0.680312 0.996385 0.348207 H\n0.779700 0.900129 0.749648 H\n0.220300 0.099871 0.250352 H\n0.187317 0.008767 0.749922 H\n0.812683 0.991233 0.250078 H\n0.197561 0.848181 0.429173 H\n0.802439 0.151819 0.570827 H\n0.283131 0.503705 0.644146 H\n0.716869 0.496295 0.355854 H\n0.048061 0.602422 0.823057 H\n0.951939 0.397578 0.176943 H\n0.190289 0.654417 0.393104 H\n0.809711 0.345583 0.606896 H\n0.635606 0.484872 0.821484 H\n0.364394 0.515128 0.178516 H\n0.963743 0.246486 0.855160 Se\n0.036257 0.753514 0.144840 Se\n0.694532 0.753812 0.459801 N\n0.305468 0.246188 0.540199 N\n0.253677 0.626492 0.654188 O\n0.746323 0.373508 0.345812 O\n0.511630 0.538821 0.842794 O\n0.488370 0.461179 0.157206 O\n0.311125 0.957451 0.726342 O\n0.688875 0.042549 0.273658 O\n0.673784 0.793156 0.727342 O\n0.326216 0.206844 0.272658 O\n0.562819 0.871851 0.917324 O\n0.437181 0.128149 0.082676 O\n0.161665 0.703735 0.848621 O\n0.838335 0.296265 0.151379 O\n0.951063 0.081455 0.766325 O\n0.048937 0.918545 0.233675 O\n0.227724 0.303864 0.919488 O\n0.772276 0.696136 0.080512 O\n0.868796 0.417605 0.787598 O\n0.131204 0.582395 0.212402 O\n0.804735 0.184897 0.944603 O\n0.195265 0.815103 0.055397 O\n0.701696 0.915920 0.472691 O\n0.298304 0.084080 0.527309 O\n0.662932 0.689441 0.363726 O\n0.337068 0.310559 0.636274 O\n0.717629 0.658803 0.542164 O\n0.282371 0.341197 0.457836 O\n0.181229 0.730565 0.454115 O\n0.818771 0.269435 0.545885 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Al",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Al-H-N-O-Se",
"density": 2.0205010379394857,
"density_atomic": 0.10534811882870153,
"volume": 588.5249844927315,
"volume_molar": 5.7164198345033,
"formula_full": "Al2 H28 Se2 N2 O28",
"formula_reduced": "AlH14SeNO14",
"formula_anonymous": "ABCD14E14",
"energy": -350.63463497,
"energy_per_atom": -5.655397338225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.39863497,
"band_gap": 3.5761000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.394000Z",
"spacegroup": 2
},
{
"id": "mp-755625",
"created_at": "2022-09-04T14:44:05.889613Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n2.047471 4.740426 0.000000\n0.000000 0.000000 6.265060\n5.163677 0.014299 0.000000\nLi V Ni O\n2 2 2 8\ndirect\n0.335514 0.750000 0.335514 Li\n0.664486 0.250000 0.664486 Li\n0.352744 0.250000 0.352744 V\n0.647256 0.750000 0.647256 V\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.237138 0.028193 0.237138 O\n0.237138 0.471807 0.237138 O\n0.762862 0.971807 0.762862 O\n0.762862 0.528193 0.762862 O\n0.728006 0.250000 0.234565 O\n0.765435 0.750000 0.271995 O\n0.234565 0.250000 0.728006 O\n0.271995 0.750000 0.765435 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 3.915175016663957,
"density_atomic": 0.09139998139801,
"volume": 153.17289769497495,
"volume_molar": 6.5887767895444185,
"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
"formula_anonymous": "ABCD4",
"energy": -102.58377195,
"energy_per_atom": -7.327412282142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60577195,
"band_gap": 0.4916,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.726000Z",
"spacegroup": 63
},
{
"id": "mp-559721",
"created_at": "2022-09-04T14:42:12.730355Z",
"structure_string": "K4 B4 C4 F24\n1.0\n16.589579 0.000000 0.000000\n0.000000 4.914129 0.000000\n0.000000 1.337186 6.297772\nK B C F\n4 4 4 24\ndirect\n0.655163 0.180500 0.279920 K\n0.155163 0.819500 0.220080 K\n0.344837 0.819500 0.720080 K\n0.844837 0.180500 0.779920 K\n0.338916 0.285631 0.152467 B\n0.661084 0.714369 0.847533 B\n0.161084 0.285631 0.652467 B\n0.838916 0.714369 0.347533 B\n0.582273 0.614068 0.726551 C\n0.417727 0.385932 0.273449 C\n0.917727 0.614068 0.226551 C\n0.082273 0.385932 0.773449 C\n0.400102 0.413791 0.480149 F\n0.599898 0.586209 0.519851 F\n0.281692 0.506047 0.109682 F\n0.099898 0.413791 0.980149 F\n0.481222 0.199031 0.296955 F\n0.551014 0.363241 0.826896 F\n0.948986 0.363241 0.326896 F\n0.718308 0.493953 0.890318 F\n0.196107 0.047753 0.785270 F\n0.363552 0.224229 0.956289 F\n0.863552 0.775771 0.543711 F\n0.448986 0.636759 0.173104 F\n0.803893 0.952247 0.214730 F\n0.018778 0.199031 0.796955 F\n0.636448 0.775771 0.043711 F\n0.900102 0.586209 0.019851 F\n0.136448 0.224229 0.456289 F\n0.781692 0.493953 0.390318 F\n0.696107 0.952247 0.714730 F\n0.303893 0.047753 0.285270 F\n0.518778 0.800969 0.703045 F\n0.051014 0.636759 0.673104 F\n0.218308 0.506047 0.609682 F\n0.981222 0.800969 0.203045 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"B",
"C",
"F"
],
"chemical_system": "B-C-F-K",
"density": 2.27578798815223,
"density_atomic": 0.07011866667404044,
"volume": 513.4153529666022,
"volume_molar": 8.588498677527673,
"formula_full": "K4 B4 C4 F24",
"formula_reduced": "KBCF6",
"formula_anonymous": "ABCD6",
"energy": -207.91577609,
"energy_per_atom": -5.7754382247222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.82777609,
"band_gap": 6.828900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.721000Z",
"spacegroup": 14
},
{
"id": "mp-1520661",
"created_at": "2022-09-04T14:46:17.208216Z",
"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.428313743647475,
"density_atomic": 0.0654364442386733,
"volume": 611.2801584099489,
"volume_molar": 9.203037894349524,
"formula_full": "Sr4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.72924886,
"energy_per_atom": -6.9682312215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.24124886,
"band_gap": 2.0115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.205000Z",
"spacegroup": 16
}
]
}