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=decomposes_to&page=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11526",
"results": [
{
"id": "mp-1183010",
"created_at": "2022-09-04T14:47:18.141537Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n0.000000 0.000000 -5.111396\n-6.826357 -6.826357 -2.555698\n-6.826357 6.826357 -2.555698\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.547972 0.322015 0.193719 C\n0.063707 0.677985 0.806281 C\n0.130013 0.806281 0.322015 C\n0.258308 0.193719 0.677985 C\n0.571168 0.309753 0.060007 C\n0.940927 0.690247 0.939993 C\n0.119079 0.939993 0.309753 C\n0.368826 0.060007 0.690247 C\n0.684079 0.238969 0.913510 S\n0.836558 0.761031 0.086490 S\n0.076952 0.086490 0.238969 S\n0.402411 0.913510 0.761031 S\n0.559241 0.313635 0.313026 N\n0.185903 0.686365 0.686974 N\n0.127123 0.686974 0.313635 N\n0.127733 0.313026 0.686365 N\n0.250000 0.500000 0.500000 Cl\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ag",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-N-S",
"density": 1.4769081363039254,
"density_atomic": 0.03778548375777505,
"volume": 476.3734167171056,
"volume_molar": 15.937709832180818,
"formula_full": "Ag1 C8 S4 N4 Cl1",
"formula_reduced": "AgC8S4N4Cl",
"formula_anonymous": "ABC4D4E8",
"energy": -115.17748422,
"energy_per_atom": -6.398749123333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.10748422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9571676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.150000Z",
"spacegroup": 82
},
{
"id": "mp-1176928",
"created_at": "2022-09-04T14:47:18.202351Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.817658 0.000000 0.000000\n4.891563 8.516177 0.000000\n0.061755 0.029992 14.004328\nLi V P O\n12 6 16 58\ndirect\n0.226441 0.684893 0.060494 Li\n0.093262 0.666622 0.561064 Li\n0.665331 0.236748 0.558716 Li\n0.329413 0.338318 0.887604 Li\n0.689796 0.083814 0.065457 Li\n0.090521 0.227140 0.062454 Li\n0.233763 0.095511 0.558014 Li\n0.316608 0.907001 0.941649 Li\n0.336190 0.765059 0.437287 Li\n0.897005 0.336972 0.437533 Li\n0.775458 0.313949 0.940863 Li\n0.961291 0.986074 0.489084 Li\n0.572538 0.994727 0.253888 V\n0.439370 0.000726 0.747623 V\n0.996856 0.567973 0.752556 V\n0.999478 0.435633 0.249895 V\n0.433373 0.568409 0.248671 V\n0.564541 0.435096 0.748085 V\n0.228925 0.679204 0.841501 P\n0.087365 0.685604 0.345181 P\n0.683764 0.228330 0.340593 P\n0.336646 0.330909 0.128771 P\n0.330295 0.336055 0.628405 P\n0.679607 0.090835 0.846166 P\n0.778250 0.918270 0.660719 P\n0.092019 0.227853 0.840801 P\n0.916212 0.770443 0.161212 P\n0.227557 0.087406 0.341094 P\n0.320484 0.913825 0.158155 P\n0.665056 0.665022 0.371581 P\n0.664613 0.665339 0.870089 P\n0.315673 0.772143 0.657688 P\n0.915039 0.315147 0.656493 P\n0.768568 0.321678 0.158335 P\n0.226923 0.771752 0.569768 O\n0.256273 0.661606 0.335379 O\n0.011621 0.760633 0.076368 O\n0.083553 0.661364 0.840729 O\n0.373895 0.512016 0.823620 O\n0.329735 0.485562 0.166165 O\n0.530677 0.383828 0.332069 O\n0.755286 0.244979 0.068714 O\n0.666333 0.254852 0.840193 O\n0.185869 0.488501 0.670389 O\n0.087968 0.530896 0.333595 O\n0.486091 0.327158 0.667839 O\n0.333742 0.333297 0.020650 O\n0.329706 0.336341 0.521924 O\n0.488836 0.184771 0.166216 O\n0.115991 0.371495 0.825285 O\n0.187564 0.326516 0.167209 O\n0.657883 0.086482 0.335967 O\n0.794296 0.992043 0.760023 O\n0.789761 0.012791 0.579578 O\n0.743258 0.010715 0.938551 O\n0.511776 0.116334 0.823307 O\n0.323234 0.188744 0.669308 O\n0.749122 0.914360 0.160769 O\n0.379162 0.091921 0.330313 O\n0.081102 0.254811 0.338328 O\n0.992563 0.796610 0.256984 O\n0.017531 0.773388 0.436807 O\n0.002679 0.226269 0.567846 O\n0.916882 0.749042 0.659634 O\n0.618713 0.922012 0.666784 O\n0.255207 0.078160 0.841644 O\n0.677611 0.804430 0.327247 O\n0.477841 0.906225 0.176621 O\n0.241977 0.002900 0.068086 O\n0.220158 0.001452 0.429655 O\n0.207060 0.001397 0.248273 O\n0.337912 0.916592 0.658164 O\n0.815078 0.658387 0.824496 O\n0.907002 0.618085 0.178683 O\n0.518536 0.816973 0.827371 O\n0.663271 0.661621 0.975910 O\n0.657144 0.661461 0.478237 O\n0.508908 0.678740 0.328797 O\n0.913729 0.470575 0.668612 O\n0.809913 0.508659 0.332438 O\n0.338029 0.748515 0.156686 O\n0.212051 0.790439 0.751718 O\n0.251049 0.751472 0.930230 O\n0.472622 0.617947 0.669288 O\n0.662584 0.516467 0.827933 O\n0.621133 0.481454 0.177156 O\n0.917853 0.336481 0.157772 O\n0.999548 0.244351 0.930343 O\n0.002036 0.209524 0.750365 O\n0.749311 0.334897 0.658099 O\n0.778639 0.216552 0.429323 O\n0.791570 0.209332 0.248449 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5704490478576147,
"density_atomic": 0.07857293479155388,
"volume": 1170.886644925085,
"volume_molar": 7.664395858416306,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.59356988,
"energy_per_atom": -7.560799672608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.54756988,
"band_gap": 0.9865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.361000Z",
"spacegroup": 1
},
{
"id": "mp-1079458",
"created_at": "2022-09-04T14:47:18.218866Z",
"structure_string": "Cs2 Na1 Ce1 Cl6\n1.0\n0.000000 5.556083 5.556083\n5.556083 0.000000 5.556083\n5.556083 5.556083 0.000000\nCs Na Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.752377 0.247623 0.247623 Cl\n0.247623 0.247623 0.752377 Cl\n0.247623 0.752377 0.752377 Cl\n0.247623 0.752377 0.247623 Cl\n0.752377 0.247623 0.752377 Cl\n0.752377 0.752377 0.247623 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Cs-Na",
"density": 3.1059949968617966,
"density_atomic": 0.029151696225570584,
"volume": 343.03321229138083,
"volume_molar": 20.65794289773658,
"formula_full": "Cs2 Na1 Ce1 Cl6",
"formula_reduced": "Cs2NaCeCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.80264822,
"energy_per_atom": -4.4802648220000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.11864822,
"band_gap": 0.3601000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.482000Z",
"spacegroup": 225
},
{
"id": "mp-567912",
"created_at": "2022-09-04T14:47:26.335191Z",
"structure_string": "Sm3 Hg3 Pd3\n1.0\n3.894715 -6.745844 0.000000\n3.894715 6.745844 0.000000\n0.000000 0.000000 3.917668\nSm Hg Pd\n3 3 3\ndirect\n0.598938 0.000000 0.500000 Sm\n0.000000 0.598938 0.500000 Sm\n0.401062 0.401062 0.500000 Sm\n0.264978 0.000000 0.000000 Hg\n0.735022 0.735022 0.000000 Hg\n0.000000 0.264978 0.000000 Hg\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd-Sm",
"density": 11.067981514129762,
"density_atomic": 0.043719270588495875,
"volume": 205.85887822127177,
"volume_molar": 13.774568237157746,
"formula_full": "Sm3 Hg3 Pd3",
"formula_reduced": "SmHgPd",
"formula_anonymous": "ABC",
"energy": -36.85338028,
"energy_per_atom": -4.094820031111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.85338028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.911000Z",
"spacegroup": 189
},
{
"id": "mp-758289",
"created_at": "2022-09-04T14:47:16.874240Z",
"structure_string": "Th4 Ta18 O53\n1.0\n3.206970 -5.554634 0.000000\n3.206970 5.554634 0.000000\n0.000000 0.000000 28.112374\nTh Ta O\n4 18 53\ndirect\n0.666667 0.333333 0.993174 Th\n0.666667 0.333333 0.501459 Th\n0.000000 0.000000 0.998948 Th\n0.000000 0.000000 0.501465 Th\n0.298294 0.320339 0.114109 Ta\n0.333408 0.317324 0.387986 Ta\n0.334253 0.310772 0.251913 Ta\n0.333366 0.020874 0.748757 Ta\n0.333380 0.015747 0.613096 Ta\n0.331066 0.015174 0.885343 Ta\n0.679661 0.977955 0.114109 Ta\n0.682676 0.016083 0.387986 Ta\n0.689228 0.023481 0.251913 Ta\n0.979126 0.312492 0.748757 Ta\n0.984826 0.315892 0.885343 Ta\n0.984253 0.317632 0.613096 Ta\n0.684108 0.668934 0.885343 Ta\n0.682368 0.666620 0.613096 Ta\n0.687508 0.666634 0.748757 Ta\n0.976519 0.665747 0.251913 Ta\n0.022045 0.701706 0.114109 Ta\n0.983917 0.666592 0.387986 Ta\n0.333346 0.425401 0.749965 O\n0.334300 0.424244 0.888404 O\n0.333384 0.425526 0.611854 O\n0.342094 0.277356 0.177414 O\n0.333054 0.276711 0.319062 O\n0.355790 0.278320 0.046605 O\n0.333437 0.286017 0.458536 O\n0.333455 0.046531 0.540848 O\n0.322979 0.038210 0.960669 O\n0.333585 0.056798 0.820037 O\n0.333385 0.057393 0.680130 O\n0.353990 0.936303 0.111968 O\n0.333442 0.907280 0.387904 O\n0.333291 0.909387 0.249203 O\n0.666667 0.333333 0.248247 O\n0.666667 0.333333 0.604674 O\n0.666667 0.333333 0.898308 O\n0.666667 0.333333 0.750661 O\n0.666667 0.333333 0.393480 O\n0.574599 0.907946 0.749965 O\n0.574474 0.907858 0.611854 O\n0.575756 0.910056 0.888404 O\n0.722644 0.064739 0.177414 O\n0.723289 0.056343 0.319062 O\n0.713983 0.047420 0.458536 O\n0.721680 0.077470 0.046605 O\n0.576096 0.666709 0.249203 O\n0.573838 0.666558 0.387904 O\n0.582313 0.646010 0.111968 O\n0.953469 0.286925 0.540848 O\n0.961790 0.284770 0.960669 O\n0.942607 0.275992 0.680130 O\n0.943202 0.276787 0.820037 O\n0.063697 0.417687 0.111968 O\n0.092720 0.426162 0.387904 O\n0.090613 0.423904 0.249203 O\n0.724008 0.666615 0.680130 O\n0.723213 0.666415 0.820037 O\n0.713075 0.666545 0.540848 O\n0.715230 0.677021 0.960669 O\n0.000000 0.000000 0.604674 O\n0.000000 0.000000 0.750655 O\n0.000000 0.000000 0.896081 O\n0.000000 0.000000 0.246718 O\n0.000000 0.000000 0.104468 O\n0.000000 0.000000 0.393470 O\n0.922530 0.644210 0.046605 O\n0.952580 0.666563 0.458536 O\n0.935261 0.657906 0.177414 O\n0.943657 0.666946 0.319062 O\n0.089944 0.665700 0.888404 O\n0.092142 0.666616 0.611854 O\n0.092054 0.666654 0.749965 O\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Th",
"Ta",
"O"
],
"chemical_system": "O-Ta-Th",
"density": 8.344760821012333,
"density_atomic": 0.07488302851119258,
"volume": 1001.5620560644116,
"volume_molar": 8.042063575326532,
"formula_full": "Th4 Ta18 O53",
"formula_reduced": "Th4Ta18O53",
"formula_anonymous": "A4B18C53",
"energy": -763.8749615300001,
"energy_per_atom": -10.184999487066667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.46396153,
"band_gap": 1.9096999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.067000Z",
"spacegroup": 143
},
{
"id": "mp-1203008",
"created_at": "2022-09-04T14:47:16.937960Z",
"structure_string": "Cu4 N16 O24\n1.0\n5.514632 0.000000 0.000000\n0.000000 9.565762 0.000000\n0.000000 0.000000 11.163226\nCu N O\n4 16 24\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.730648 0.013376 0.370904 N\n0.230648 0.486624 0.629096 N\n0.269352 0.513376 0.129096 N\n0.769352 0.986624 0.870904 N\n0.269352 0.986624 0.629096 N\n0.769352 0.513376 0.370904 N\n0.730648 0.486624 0.870904 N\n0.230648 0.013376 0.129096 N\n0.747514 0.207695 0.618521 N\n0.247514 0.292305 0.381479 N\n0.252486 0.707695 0.881479 N\n0.752486 0.792305 0.118521 N\n0.252486 0.792305 0.381479 N\n0.752486 0.707695 0.618521 N\n0.747514 0.292305 0.118521 N\n0.247514 0.207695 0.881479 N\n0.731085 0.066746 0.611703 O\n0.231085 0.433254 0.388297 O\n0.268915 0.566746 0.888297 O\n0.768915 0.933254 0.111703 O\n0.268915 0.933254 0.388297 O\n0.768915 0.566746 0.611703 O\n0.731085 0.433254 0.111703 O\n0.231085 0.066746 0.888297 O\n0.888983 0.252255 0.694699 O\n0.388983 0.247745 0.305301 O\n0.111017 0.752255 0.805301 O\n0.611017 0.747745 0.194699 O\n0.111017 0.747745 0.305301 O\n0.611017 0.752255 0.694699 O\n0.888983 0.247745 0.194699 O\n0.388983 0.252255 0.805301 O\n0.625632 0.278625 0.548279 O\n0.125632 0.221375 0.451721 O\n0.374368 0.778625 0.951721 O\n0.874368 0.721375 0.048279 O\n0.374368 0.721375 0.451721 O\n0.874368 0.778625 0.548279 O\n0.625632 0.221375 0.048279 O\n0.125632 0.278625 0.951721 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cu",
"N",
"O"
],
"chemical_system": "Cu-N-O",
"density": 2.4314759250944094,
"density_atomic": 0.07471827751173611,
"volume": 588.8786715283801,
"volume_molar": 8.059796023876611,
"formula_full": "Cu4 N16 O24",
"formula_reduced": "Cu(N2O3)2",
"formula_anonymous": "AB4C6",
"energy": -257.53567038,
"energy_per_atom": -5.853083417727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.04767038,
"band_gap": 0.7502000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.497000Z",
"spacegroup": 61
},
{
"id": "mp-1042807",
"created_at": "2022-09-04T14:47:17.123633Z",
"structure_string": "Mg4 V4 As8 O28\n1.0\n8.232292 0.000000 0.000000\n0.000000 7.843742 0.000000\n0.000000 5.653363 9.227977\nMg V As O\n4 4 8 28\ndirect\n0.081046 0.723287 0.878263 Mg\n0.581046 0.276713 0.621737 Mg\n0.918954 0.276713 0.121737 Mg\n0.418954 0.723287 0.378263 Mg\n0.951639 0.181341 0.702990 V\n0.451639 0.818659 0.797010 V\n0.048361 0.818659 0.297010 V\n0.548361 0.181341 0.202990 V\n0.780659 0.543556 0.764655 As\n0.280659 0.456444 0.735345 As\n0.219341 0.456444 0.235345 As\n0.719341 0.543556 0.264655 As\n0.722162 0.968304 0.965572 As\n0.222162 0.031696 0.534428 As\n0.277838 0.031696 0.034428 As\n0.777838 0.968304 0.465572 As\n0.687202 0.234740 0.074250 O\n0.187202 0.765260 0.425750 O\n0.312798 0.765260 0.925750 O\n0.812798 0.234740 0.574250 O\n0.602036 0.645141 0.780229 O\n0.102036 0.354859 0.719771 O\n0.397964 0.354859 0.219771 O\n0.897964 0.645141 0.280229 O\n0.918595 0.521047 0.890167 O\n0.418595 0.478953 0.609833 O\n0.081405 0.478953 0.109833 O\n0.581405 0.521047 0.390167 O\n0.845939 0.699282 0.585748 O\n0.345939 0.300718 0.914252 O\n0.154061 0.300718 0.414252 O\n0.654061 0.699282 0.085748 O\n0.909944 0.999593 0.321699 O\n0.409944 0.000407 0.178301 O\n0.090056 0.000407 0.678301 O\n0.590056 0.999593 0.821699 O\n0.746717 0.324129 0.267738 O\n0.246717 0.675871 0.232262 O\n0.253283 0.675871 0.732262 O\n0.753283 0.324129 0.767738 O\n0.590530 0.935497 0.385323 O\n0.090530 0.064503 0.114677 O\n0.409470 0.064503 0.614677 O\n0.909470 0.935497 0.885323 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"As",
"O"
],
"chemical_system": "As-Mg-O-V",
"density": 3.757496546392812,
"density_atomic": 0.07384177138130331,
"volume": 595.8686956843613,
"volume_molar": 8.15546627247461,
"formula_full": "Mg4 V4 As8 O28",
"formula_reduced": "MgVAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -312.1979791,
"energy_per_atom": -7.095408615909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.1619791,
"band_gap": 2.2409000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.001415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.083000Z",
"spacegroup": 14
},
{
"id": "mp-1222714",
"created_at": "2022-09-04T14:47:17.126421Z",
"structure_string": "Lu2 Ti12 Cu9 O36\n1.0\n-3.717555 -3.717555 3.717555\n0.000000 -7.417539 -7.417539\n7.417539 -7.417539 0.000000\nLu Ti Cu O\n2 12 9 36\ndirect\n0.005863 0.000000 0.000000 Lu\n0.660804 0.333333 0.333333 Lu\n0.833333 0.166667 0.166667 Ti\n0.496717 0.505512 0.508309 Ti\n0.169950 0.827821 0.825024 Ti\n0.833333 0.666667 0.666667 Ti\n0.492405 0.000000 0.000000 Ti\n0.174262 0.333333 0.333333 Ti\n0.496717 0.508309 0.986178 Ti\n0.169950 0.825024 0.347155 Ti\n0.833333 0.166667 0.666667 Ti\n0.169950 0.347155 0.827821 Ti\n0.833333 0.666667 0.166667 Ti\n0.496717 0.986178 0.505512 Ti\n0.994025 0.497926 0.498550 Cu\n0.672642 0.835407 0.834783 Cu\n0.333333 0.166667 0.166667 Cu\n0.672642 0.329808 0.835407 Cu\n0.333333 0.666667 0.166667 Cu\n0.994025 0.003525 0.497926 Cu\n0.994025 0.498550 0.003525 Cu\n0.672642 0.834783 0.329808 Cu\n0.333333 0.166667 0.666667 Cu\n0.244163 0.441149 0.622083 O\n0.920279 0.786242 0.959781 O\n0.584046 0.119236 0.292285 O\n0.353304 0.349589 0.177195 O\n0.002856 0.683380 0.501606 O\n0.688463 0.016793 0.844005 O\n0.978204 0.316540 0.489328 O\n0.663811 0.649953 0.831727 O\n0.313362 0.983745 0.156139 O\n0.082620 0.214098 0.041049 O\n0.746388 0.547091 0.373552 O\n0.422504 0.892184 0.711250 O\n0.422504 0.396566 0.892184 O\n0.082620 0.744854 0.214098 O\n0.746388 0.079357 0.547091 O\n0.663811 0.518319 0.649953 O\n0.313362 0.860117 0.983745 O\n0.978204 0.194132 0.316540 O\n0.688463 0.139201 0.016793 O\n0.353304 0.473217 0.349589 O\n0.002856 0.815014 0.683380 O\n0.920279 0.253976 0.786242 O\n0.584046 0.588480 0.119236 O\n0.244163 0.936767 0.441149 O\n0.002856 0.501606 0.815014 O\n0.688463 0.844005 0.139201 O\n0.353304 0.177195 0.473217 O\n0.584046 0.292285 0.588480 O\n0.244163 0.622083 0.936767 O\n0.920279 0.959781 0.253976 O\n0.746388 0.373552 0.079357 O\n0.422504 0.711250 0.396566 O\n0.082620 0.041049 0.744854 O\n0.313362 0.156139 0.860117 O\n0.978204 0.489328 0.194132 O\n0.663811 0.831727 0.518319 O\n",
"nsites": 59,
"nelements": 4,
"elements": [
"Lu",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Lu-O-Ti",
"density": 5.6077520653357755,
"density_atomic": 0.09615097170092128,
"volume": 613.6183436972451,
"volume_molar": 6.2632136248523205,
"formula_full": "Lu2 Ti12 Cu9 O36",
"formula_reduced": "Lu2Ti12(CuO4)9",
"formula_anonymous": "A2B9C12D36",
"energy": -478.78526123,
"energy_per_atom": -8.115004427627118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.05326123,
"band_gap": 0.0748999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.135000Z",
"spacegroup": 147
},
{
"id": "mp-1402995",
"created_at": "2022-09-04T14:47:17.154801Z",
"structure_string": "Mg1 V4 S8\n1.0\n6.088858 -3.441702 0.000000\n6.088858 3.441702 0.000000\n4.143450 0.000000 5.634831\nMg V S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.255528 0.737118 0.255528 S\n0.737118 0.255528 0.255528 S\n0.255528 0.255528 0.737118 S\n0.255382 0.255382 0.255382 S\n0.744618 0.744618 0.744618 S\n0.262882 0.744472 0.744472 S\n0.744472 0.744472 0.262882 S\n0.744472 0.262882 0.744472 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"V",
"S"
],
"chemical_system": "Mg-S-V",
"density": 3.407253454533516,
"density_atomic": 0.055045693976723487,
"volume": 236.1674285639337,
"volume_molar": 10.940257674917333,
"formula_full": "Mg1 V4 S8",
"formula_reduced": "Mg(VS2)4",
"formula_anonymous": "AB4C8",
"energy": -86.40140688,
"energy_per_atom": -6.646262067692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.37740688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9869878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.626000Z",
"spacegroup": 166
},
{
"id": "mp-1147534",
"created_at": "2022-09-04T14:47:17.161040Z",
"structure_string": "La4 Cu3 Se1 O12\n1.0\n-3.913434 3.913434 3.913434\n3.913434 -3.913434 3.913434\n3.913434 3.913434 -3.913434\nLa Cu Se O\n4 3 1 12\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.500000 0.750000 O\n0.233299 0.233299 0.000000 O\n0.000000 0.766701 0.766701 O\n0.000000 0.233299 0.233299 O\n0.233299 0.000000 0.233299 O\n0.766701 0.766701 0.000000 O\n0.766701 0.000000 0.766701 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-La-O-Se",
"density": 7.045743518478268,
"density_atomic": 0.0834249514895879,
"volume": 239.73642948412333,
"volume_molar": 7.218632618266025,
"formula_full": "La4 Cu3 Se1 O12",
"formula_reduced": "La4Cu3SeO12",
"formula_anonymous": "AB3C4D12",
"energy": -142.96457055,
"energy_per_atom": -7.1482285275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.72057055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.704000Z",
"spacegroup": 229
},
{
"id": "mp-4246",
"created_at": "2022-09-04T14:47:16.874608Z",
"structure_string": "Li8 Tb4 F24\n1.0\n4.343937 0.000000 0.000000\n0.000000 7.925171 0.000000\n0.000000 3.081136 11.881842\nLi Tb F\n8 4 24\ndirect\n0.559257 0.375497 0.695900 Li\n0.059257 0.624503 0.804100 Li\n0.440743 0.624503 0.304100 Li\n0.940743 0.375497 0.195900 Li\n0.028088 0.051732 0.822957 Li\n0.528088 0.948268 0.677043 Li\n0.971912 0.948268 0.177043 Li\n0.471912 0.051732 0.322957 Li\n0.532269 0.249083 0.002309 Tb\n0.967731 0.249083 0.502309 Tb\n0.467731 0.750917 0.997691 Tb\n0.032269 0.750917 0.497691 Tb\n0.569230 0.467228 0.103808 F\n0.280013 0.244764 0.830316 F\n0.780013 0.755236 0.669684 F\n0.719987 0.755236 0.169684 F\n0.930770 0.467228 0.603808 F\n0.430770 0.532772 0.896192 F\n0.069230 0.532772 0.396192 F\n0.343407 0.886207 0.817472 F\n0.656593 0.113793 0.182528 F\n0.156593 0.886207 0.317472 F\n0.239842 0.973979 0.558141 F\n0.843407 0.113793 0.682528 F\n0.760158 0.026021 0.441859 F\n0.260158 0.973979 0.058141 F\n0.048681 0.296496 0.053490 F\n0.739842 0.026021 0.941859 F\n0.661978 0.391353 0.336654 F\n0.161978 0.608647 0.163346 F\n0.338022 0.608647 0.663346 F\n0.838022 0.391353 0.836654 F\n0.451319 0.296496 0.553490 F\n0.951319 0.703504 0.946510 F\n0.548681 0.703504 0.446510 F\n0.219987 0.244764 0.330316 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Tb",
"F"
],
"chemical_system": "F-Li-Tb",
"density": 4.657028813590377,
"density_atomic": 0.08800889495781339,
"volume": 409.04956274313423,
"volume_molar": 6.84265012404335,
"formula_full": "Li8 Tb4 F24",
"formula_reduced": "Li2TbF6",
"formula_anonymous": "AB2C6",
"energy": -201.69702367,
"energy_per_atom": -5.602695101944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.60902367,
"band_gap": 0.3232999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.015774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.201000Z",
"spacegroup": 14
},
{
"id": "mp-1173568",
"created_at": "2022-09-04T14:47:17.265498Z",
"structure_string": "Sm24 Mn4 S40\n1.0\n7.309975 0.000000 0.000000\n-2.368246 6.927435 0.000000\n-2.667965 -3.255703 29.871000\nSm Mn S\n24 4 40\ndirect\n0.822197 0.196421 0.025076 Sm\n0.423461 0.792887 0.224393 Sm\n0.003181 0.632350 0.125546 Sm\n0.467276 0.590261 0.075815 Sm\n0.602584 0.235502 0.325909 Sm\n0.024218 0.385048 0.431167 Sm\n0.073636 0.200658 0.272715 Sm\n0.822889 0.078812 0.150484 Sm\n0.188132 0.828013 0.524817 Sm\n0.632525 0.006970 0.623780 Sm\n0.009611 0.879055 0.374538 Sm\n0.677797 0.808304 0.473901 Sm\n0.423657 0.674014 0.349921 Sm\n0.803057 0.429266 0.724337 Sm\n0.224939 0.598489 0.826308 Sm\n0.268776 0.397123 0.670014 Sm\n0.598172 0.458361 0.570227 Sm\n0.400698 0.020492 0.924009 Sm\n0.189574 0.076043 0.779094 Sm\n0.628910 0.875664 0.753495 Sm\n0.078995 0.823069 0.648396 Sm\n0.804516 0.683402 0.973116 Sm\n0.215612 0.457943 0.948801 Sm\n0.681730 0.428512 0.852401 Sm\n0.403425 0.265278 0.173453 Mn\n0.283601 0.032490 0.050365 Mn\n0.865839 0.613956 0.249008 Mn\n0.473094 0.237613 0.456739 Mn\n0.175180 0.290427 0.105763 S\n0.669149 0.308584 0.100028 S\n0.081383 0.573962 0.029702 S\n0.762815 0.891562 0.297774 S\n0.663609 0.647805 0.176029 S\n0.267146 0.911473 0.300031 S\n0.121285 0.982537 0.196086 S\n0.661181 0.178220 0.226013 S\n0.369297 0.493899 0.495997 S\n0.843969 0.854089 0.072581 S\n0.849068 0.508192 0.498810 S\n0.264375 0.264612 0.372445 S\n0.983438 0.492660 0.322086 S\n0.387215 0.886914 0.123754 S\n0.708901 0.566324 0.396895 S\n0.448332 0.458964 0.271808 S\n0.278035 0.763119 0.426999 S\n0.072489 0.471606 0.203103 S\n0.567597 0.083910 0.523604 S\n0.848093 0.842453 0.571721 S\n0.303373 0.144667 0.600410 S\n0.059824 0.050689 0.467155 S\n0.543683 0.697935 0.901151 S\n0.890441 0.397539 0.631674 S\n0.684977 0.059877 0.400438 S\n0.193129 0.686841 0.728371 S\n0.457591 0.456777 0.771064 S\n0.901527 0.741504 0.798835 S\n0.654580 0.665655 0.672750 S\n0.475704 0.983957 0.828474 S\n0.312618 0.666612 0.600466 S\n0.788372 0.289569 0.931790 S\n0.083860 0.060510 0.981417 S\n0.509629 0.369717 0.999812 S\n0.266650 0.262133 0.869753 S\n0.958384 0.098123 0.699606 S\n0.899713 0.259205 0.798240 S\n0.459672 0.101007 0.701370 S\n0.485196 0.862182 0.001923 S\n0.056419 0.693190 0.901244 S\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"S"
],
"chemical_system": "Mn-S-Sm",
"density": 5.610689057426225,
"density_atomic": 0.04495425447459892,
"volume": 1512.6488203340778,
"volume_molar": 13.396153112499656,
"formula_full": "Sm24 Mn4 S40",
"formula_reduced": "Sm6MnS10",
"formula_anonymous": "AB6C10",
"energy": -452.49414766,
"energy_per_atom": -6.654325700882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.37414766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0436114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.198000Z",
"spacegroup": 1
}
]
}