HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12122",
"results": [
{
"id": "mp-1233851",
"created_at": "2022-09-04T14:41:22.830687Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.129983\n7.842672 0.292703 0.000000\n0.374097 9.518120 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.744015 0.418773 Mg\n0.250000 0.595577 0.266295 Cd\n0.250000 0.150401 0.188103 Cd\n0.750000 0.371271 0.682363 Cd\n0.750000 0.962165 0.840941 Cd\n0.493796 0.518811 0.960829 Cu\n0.016337 0.009537 0.530271 Cu\n0.006204 0.518811 0.960829 Cu\n0.483663 0.009537 0.530271 Cu\n0.250000 0.611009 0.626053 As\n0.250000 0.142116 0.861252 As\n0.750000 0.338856 0.336664 As\n0.750000 0.857314 0.143246 As\n0.250000 0.771246 0.009177 H\n0.250000 0.260400 0.449022 H\n0.750000 0.279664 0.987553 H\n0.750000 0.749415 0.658823 H\n0.518292 0.360492 0.234306 O\n0.964436 0.812817 0.262222 O\n0.015580 0.575827 0.725001 O\n0.478498 0.132128 0.751886 O\n0.484420 0.575827 0.725001 O\n0.021502 0.132128 0.751886 O\n0.981708 0.360492 0.234306 O\n0.535564 0.812817 0.262222 O\n0.250000 0.484781 0.485416 O\n0.250000 0.981348 0.995804 O\n0.750000 0.498295 0.454686 O\n0.750000 0.062755 0.070855 O\n0.250000 0.824481 0.558319 O\n0.250000 0.319853 0.959071 O\n0.750000 0.156366 0.458758 O\n0.750000 0.730869 0.998912 O\n0.250000 0.644257 0.031550 O\n0.250000 0.138360 0.426785 O\n0.750000 0.386852 0.926055 O\n0.750000 0.860182 0.600779 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Cd",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-Cu-H-Mg-O",
"density": 4.912891242404912,
"density_atomic": 0.08097757255313166,
"volume": 456.916635476116,
"volume_molar": 7.436800795737244,
"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
"formula_reduced": "MgCd4Cu4As4(HO5)4",
"formula_anonymous": "AB4C4D4E4F20",
"energy": -206.78518545,
"energy_per_atom": -5.588788795945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.04518545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.544000Z",
"spacegroup": 6
},
{
"id": "mp-1028059",
"created_at": "2022-09-04T14:41:22.839820Z",
"structure_string": "Mg14 Mn1 Mo1\n1.0\n6.281850 0.000000 -0.000000\n-3.140925 5.440241 0.000000\n-0.000000 0.000000 9.886257\nMg Mn Mo\n14 1 1\ndirect\n0.168203 0.834101 0.125000 Mg\n0.168527 0.834263 0.625000 Mg\n0.665899 0.331797 0.125000 Mg\n0.665737 0.331473 0.625000 Mg\n0.665899 0.834101 0.125000 Mg\n0.665737 0.834263 0.625000 Mg\n0.325768 0.174232 0.378800 Mg\n0.325768 0.174232 0.871200 Mg\n0.325768 0.651537 0.378800 Mg\n0.325768 0.651537 0.871200 Mg\n0.848463 0.174232 0.378800 Mg\n0.848463 0.174232 0.871200 Mg\n0.833333 0.666667 0.375595 Mg\n0.833333 0.666667 0.874405 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 2.413925819410974,
"density_atomic": 0.047356804032364315,
"volume": 337.8606374928801,
"volume_molar": 12.716526976534107,
"formula_full": "Mg14 Mn1 Mo1",
"formula_reduced": "Mg14MnMo",
"formula_anonymous": "ABC14",
"energy": -39.88090197,
"energy_per_atom": -2.492556373125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.88090197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5291602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.728000Z",
"spacegroup": 187
},
{
"id": "mp-1174533",
"created_at": "2022-09-04T14:41:22.839810Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.134361 0.000000 0.000000\n-1.673587 5.649013 0.000000\n-0.858298 -1.834228 7.428740\nLi Mn Co O\n7 2 3 12\ndirect\n0.994737 0.919620 0.656864 Li\n0.000505 0.413332 0.664570 Li\n0.005263 0.080380 0.343136 Li\n0.999495 0.586668 0.335430 Li\n0.994937 0.249735 0.999230 Li\n0.005063 0.750265 0.000770 Li\n0.500000 0.000000 0.500000 Li\n0.503709 0.835936 0.830715 Mn\n0.496291 0.164064 0.169285 Mn\n0.496882 0.327439 0.822001 Co\n0.500000 0.500000 0.500000 Co\n0.503118 0.672561 0.177999 Co\n0.731981 0.633980 0.755473 O\n0.732189 0.108028 0.759103 O\n0.736043 0.777705 0.402172 O\n0.721957 0.297407 0.404830 O\n0.719353 0.961580 0.078466 O\n0.716982 0.435198 0.077733 O\n0.263957 0.222295 0.597828 O\n0.278043 0.702593 0.595170 O\n0.268019 0.366020 0.244527 O\n0.267811 0.891972 0.240897 O\n0.283018 0.564802 0.922267 O\n0.280647 0.038420 0.921534 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.063460681766365,
"density_atomic": 0.11138766704370408,
"volume": 215.46371009443405,
"volume_molar": 5.406469961918813,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.68002284,
"energy_per_atom": -6.570000951666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.18602284,
"band_gap": 0.6627999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.552000Z",
"spacegroup": 2
},
{
"id": "mp-1220178",
"created_at": "2022-09-04T14:41:22.842022Z",
"structure_string": "Nd1 Cu4 Pd1\n1.0\n4.561964 -2.516030 0.000000\n4.561964 2.516030 0.000000\n3.174315 0.000000 4.131059\nNd Cu Pd\n1 4 1\ndirect\n0.999386 0.999386 0.999386 Nd\n0.628030 0.129707 0.628030 Cu\n0.129707 0.628030 0.628030 Cu\n0.628030 0.628030 0.129707 Cu\n0.239508 0.239508 0.239508 Cu\n0.625338 0.625338 0.625338 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Pd"
],
"chemical_system": "Cu-Nd-Pd",
"density": 8.839932622238628,
"density_atomic": 0.06326917742650304,
"volume": 94.83290670200242,
"volume_molar": 9.518285213990099,
"formula_full": "Nd1 Cu4 Pd1",
"formula_reduced": "NdCu4Pd",
"formula_anonymous": "ABC4",
"energy": -27.96424638,
"energy_per_atom": -4.6607077299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.96424638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.809000Z",
"spacegroup": 160
},
{
"id": "mp-754941",
"created_at": "2022-09-04T14:41:22.843380Z",
"structure_string": "Eu1 Cr1 O3\n1.0\n3.879619 0.000000 0.000000\n0.000000 3.879619 0.000000\n0.000000 0.000000 3.879619\nEu Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Cr",
"O"
],
"chemical_system": "Cr-Eu-O",
"density": 7.164906612742856,
"density_atomic": 0.085625431210449,
"volume": 58.39386651041873,
"volume_molar": 7.033121672927832,
"formula_full": "Eu1 Cr1 O3",
"formula_reduced": "EuCrO3",
"formula_anonymous": "ABC3",
"energy": -48.37543913,
"energy_per_atom": -9.675087825999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.31543913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9966662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.802000Z",
"spacegroup": 221
},
{
"id": "mp-15999",
"created_at": "2022-09-04T14:41:22.845421Z",
"structure_string": "Li6 Au2 S4\n1.0\n-2.904117 3.179982 5.663840\n2.904117 -3.179982 5.663840\n2.904117 3.179982 -5.663840\nLi Au S\n6 2 4\ndirect\n0.023631 0.773631 0.250000 Li\n0.476369 0.226369 0.250000 Li\n0.976369 0.226369 0.750000 Li\n0.523631 0.773631 0.750000 Li\n0.250000 0.500000 0.750000 Li\n0.750000 0.500000 0.250000 Li\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.358471 0.153238 0.794767 S\n0.141529 0.436295 0.294767 S\n0.858471 0.563705 0.705233 S\n0.641529 0.846762 0.205233 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Au",
"S"
],
"chemical_system": "Au-Li-S",
"density": 4.4750158460680165,
"density_atomic": 0.05735502952098754,
"volume": 209.2231509637515,
"volume_molar": 10.499760544620342,
"formula_full": "Li6 Au2 S4",
"formula_reduced": "Li3AuS2",
"formula_anonymous": "AB2C3",
"energy": -49.02902676,
"energy_per_atom": -4.08575223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.01702676,
"band_gap": 2.0985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.343000Z",
"spacegroup": 72
},
{
"id": "mp-1276679",
"created_at": "2022-09-04T14:41:22.851124Z",
"structure_string": "Sr8 Zr4 V4 O24\n1.0\n-0.000468 5.713372 -0.000002\n11.407395 -0.001020 -0.000061\n0.000035 0.000001 -8.164526\nSr Zr V O\n8 4 4 24\ndirect\n0.000910 0.250521 0.749183 Sr\n0.499588 0.499440 0.249268 Sr\n0.998617 0.750523 0.749958 Sr\n0.500324 0.999697 0.249168 Sr\n0.000898 0.250531 0.250835 Sr\n0.499572 0.499439 0.750727 Sr\n0.998647 0.750491 0.250036 Sr\n0.500335 0.999686 0.750830 Sr\n0.501237 0.250441 0.000002 Zr\n0.997874 0.499978 0.500002 Zr\n0.498602 0.750372 0.999998 Zr\n0.002104 0.999236 0.499988 Zr\n0.997368 0.500560 0.000036 V\n0.496970 0.749326 0.499987 V\n0.002500 0.000633 0.999997 V\n0.502943 0.249445 0.499993 V\n0.510142 0.250075 0.744130 O\n0.989967 0.500089 0.244117 O\n0.490087 0.749935 0.744123 O\n0.010259 0.999881 0.244120 O\n0.509910 0.249863 0.255873 O\n0.989761 0.499881 0.755874 O\n0.489881 0.749739 0.255875 O\n0.010039 0.999676 0.755868 O\n0.776949 0.376026 0.000166 O\n0.231760 0.636830 0.500145 O\n0.744418 0.882279 0.000148 O\n0.279529 0.128479 0.500144 O\n0.261159 0.116407 0.999839 O\n0.723209 0.373612 0.499848 O\n0.220265 0.622043 0.999858 O\n0.762839 0.864363 0.499852 O\n0.779419 0.121877 0.999942 O\n0.243827 0.368125 0.499962 O\n0.738549 0.616256 0.999958 O\n0.283861 0.876826 0.499952 O\n0.256345 0.382656 0.000050 O\n0.713789 0.625331 0.500047 O\n0.223882 0.876294 0.000057 O\n0.761670 0.133139 0.500046 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"V",
"O"
],
"chemical_system": "O-Sr-V-Zr",
"density": 5.160260210698549,
"density_atomic": 0.07517094952343727,
"volume": 532.1204568199388,
"volume_molar": 8.011260730612932,
"formula_full": "Sr8 Zr4 V4 O24",
"formula_reduced": "Sr2ZrVO6",
"formula_anonymous": "ABC2D6",
"energy": -333.72219726000003,
"energy_per_atom": -8.343054931500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.43419726,
"band_gap": 1.1540999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0024147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.826000Z",
"spacegroup": 62
},
{
"id": "mp-1180167",
"created_at": "2022-09-04T14:41:22.911045Z",
"structure_string": "Na4 B4 H16\n1.0\n5.106727 0.000000 0.000000\n0.000000 6.163337 0.000000\n0.000000 0.000000 8.671840\nNa B H\n4 4 16\ndirect\n0.250000 0.243396 0.651430 Na\n0.250000 0.256604 0.151430 Na\n0.750000 0.756604 0.348570 Na\n0.750000 0.743396 0.848570 Na\n0.250000 0.881301 0.797803 B\n0.250000 0.618699 0.297803 B\n0.750000 0.118699 0.202197 B\n0.750000 0.381301 0.702197 B\n0.250000 0.703334 0.860374 H\n0.250000 0.796666 0.360374 H\n0.750000 0.296666 0.139626 H\n0.750000 0.203334 0.639626 H\n0.750000 0.356418 0.843593 H\n0.750000 0.143582 0.343593 H\n0.250000 0.643582 0.156407 H\n0.250000 0.856418 0.656407 H\n0.059526 0.510460 0.337609 H\n0.440474 0.989540 0.837609 H\n0.559526 0.489540 0.662391 H\n0.940474 0.010460 0.162391 H\n0.940474 0.489540 0.662391 H\n0.559526 0.010460 0.162391 H\n0.440474 0.510460 0.337609 H\n0.059526 0.989540 0.837609 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 0.9206714013911134,
"density_atomic": 0.08793088192066723,
"volume": 272.94165002977246,
"volume_molar": 6.848720982274783,
"formula_full": "Na4 B4 H16",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy": -95.72531808,
"energy_per_atom": -3.98855492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.86131808,
"band_gap": 5.640499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.571000Z",
"spacegroup": 62
},
{
"id": "mp-1100917",
"created_at": "2022-09-04T14:41:22.855396Z",
"structure_string": "V1 Cu6 Ag1 Mo5 O24\n1.0\n8.310247 0.138839 -2.882099\n-1.857721 7.402651 -2.022241\n-0.927078 -0.380125 8.239059\nV Cu Ag Mo O\n1 6 1 5 24\ndirect\n0.165058 0.777993 0.461040 V\n0.134826 0.311375 0.142569 Cu\n0.204834 0.114410 0.849704 Cu\n0.524653 0.879825 0.807816 Cu\n0.566901 0.040635 0.176142 Cu\n0.819844 0.913275 0.267489 Cu\n0.856576 0.708857 0.782937 Cu\n0.003828 0.430629 0.589470 Ag\n0.221707 0.914858 0.176018 Mo\n0.516245 0.663920 0.317130 Mo\n0.473671 0.385674 0.669030 Mo\n0.807366 0.159880 0.702803 Mo\n0.757159 0.412131 0.111435 Mo\n0.006110 0.572714 0.386659 O\n0.081069 0.711781 0.962037 O\n0.266225 0.918814 0.699445 O\n0.323550 0.785475 0.377000 O\n0.378349 0.607116 0.636696 O\n0.321694 0.515842 0.743490 O\n0.968255 0.979462 0.855143 O\n0.025994 0.042551 0.060179 O\n0.352226 0.455235 0.214665 O\n0.339433 0.195034 0.451594 O\n0.327444 0.067461 0.089752 O\n0.439167 0.819777 0.171292 O\n0.528934 0.300640 0.884033 O\n0.651650 0.034158 0.743094 O\n0.645076 0.681469 0.560968 O\n0.716869 0.616951 0.913671 O\n0.676453 0.784725 0.991564 O\n0.055153 0.895848 0.313457 O\n0.671509 0.605272 0.229815 O\n0.733877 0.245358 0.226769 O\n0.694950 0.337175 0.643857 O\n0.761700 0.991519 0.472524 O\n0.900526 0.345581 0.011876 O\n0.046032 0.261962 0.775688 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"V",
"Cu",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Cu-Mo-O-V",
"density": 4.845868244908151,
"density_atomic": 0.07691797982744253,
"volume": 481.03187425106125,
"volume_molar": 7.829301775098677,
"formula_full": "V1 Cu6 Ag1 Mo5 O24",
"formula_reduced": "VCu6AgMo5O24",
"formula_anonymous": "ABC5D6E24",
"energy": -245.82478242,
"energy_per_atom": -6.643913038378378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.25078242,
"band_gap": 0.0788000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.179000Z",
"spacegroup": 1
},
{
"id": "mp-709946",
"created_at": "2022-09-04T14:41:22.864904Z",
"structure_string": "Cs4 Au4 S8 O32\n1.0\n9.307005 0.000000 0.000000\n0.000000 9.246856 0.000000\n0.000000 3.851500 9.822549\nCs Au S O\n4 4 8 32\ndirect\n0.861669 0.382452 0.758356 Cs\n0.364099 0.113999 0.245302 Cs\n0.145282 0.615084 0.242628 Cs\n0.642328 0.886620 0.751995 Cs\n0.647279 0.628773 0.288348 Au\n0.850378 0.131413 0.289609 Au\n0.142311 0.861664 0.713382 Au\n0.355743 0.361384 0.714238 Au\n0.254407 0.535773 0.900979 S\n0.523901 0.303261 0.475967 S\n0.239430 0.041869 0.897729 S\n0.744344 0.460727 0.102594 S\n0.028912 0.200955 0.523113 S\n0.975564 0.806900 0.475114 S\n0.754532 0.955157 0.101330 S\n0.470027 0.697418 0.530004 S\n0.290688 0.957961 0.803748 O\n0.503580 0.742902 0.375388 O\n0.648769 0.434800 0.450838 O\n0.496117 0.256472 0.631171 O\n0.006767 0.750621 0.633709 O\n0.771457 0.566549 0.961023 O\n0.791377 0.540928 0.202150 O\n0.598630 0.393112 0.139140 O\n0.096589 0.329878 0.542414 O\n0.141384 0.069215 0.542525 O\n0.706168 0.032983 0.198669 O\n0.594186 0.163538 0.467015 O\n0.266401 0.932062 0.037313 O\n0.350590 0.565653 0.548688 O\n0.101574 0.105856 0.860508 O\n0.099406 0.870053 0.385802 O\n0.896802 0.897476 0.137640 O\n0.207723 0.461853 0.795892 O\n0.638109 0.831187 0.124490 O\n0.995432 0.243232 0.368843 O\n0.400555 0.367982 0.390572 O\n0.591224 0.628201 0.612824 O\n0.852265 0.928899 0.459033 O\n0.361002 0.169341 0.875139 O\n0.404152 0.829660 0.534525 O\n0.237461 0.433756 0.038176 O\n0.396152 0.609549 0.862865 O\n0.729044 0.063190 0.962440 O\n0.906773 0.662156 0.462887 O\n0.859153 0.337101 0.116293 O\n0.145145 0.670610 0.879693 O\n0.905570 0.132218 0.607148 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Au",
"S",
"O"
],
"chemical_system": "Au-Cs-O-S",
"density": 4.101559668542778,
"density_atomic": 0.05678230154279982,
"volume": 845.3338222618515,
"volume_molar": 10.605665139270192,
"formula_full": "Cs4 Au4 S8 O32",
"formula_reduced": "CsAu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -287.66944994,
"energy_per_atom": -5.993113540416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.68544994,
"band_gap": 1.3503,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.980000Z",
"spacegroup": 1
},
{
"id": "mp-1104374",
"created_at": "2022-09-04T14:41:22.872554Z",
"structure_string": "Dy1 Co6 Ge6\n1.0\n5.088365 0.000000 0.000000\n-2.544183 4.406654 0.000000\n0.000000 0.000000 7.877054\nDy Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.749406 Co\n0.500000 0.000000 0.749406 Co\n0.000000 0.500000 0.749406 Co\n0.500000 0.500000 0.250594 Co\n0.500000 0.000000 0.250594 Co\n0.000000 0.500000 0.250594 Co\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.655167 Ge\n0.000000 0.000000 0.344833 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Ge"
],
"chemical_system": "Co-Dy-Ge",
"density": 8.949674974728769,
"density_atomic": 0.07360245845803247,
"volume": 176.62453499990758,
"volume_molar": 8.181983164915307,
"formula_full": "Dy1 Co6 Ge6",
"formula_reduced": "Dy(CoGe)6",
"formula_anonymous": "AB6C6",
"energy": -79.50493751,
"energy_per_atom": -6.115764423846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.50493751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0428997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.508000Z",
"spacegroup": 191
},
{
"id": "mp-758200",
"created_at": "2022-09-04T14:41:22.874998Z",
"structure_string": "Li8 Ni8 P8 O32\n1.0\n10.553720 0.000000 0.000000\n0.000000 5.619760 0.000000\n0.000000 0.308252 9.951261\nLi Ni P O\n8 8 8 32\ndirect\n0.858397 0.871881 0.887065 Li\n0.641603 0.871881 0.387065 Li\n0.336693 0.611273 0.641621 Li\n0.163307 0.611273 0.141621 Li\n0.836693 0.388727 0.858379 Li\n0.663307 0.388727 0.358379 Li\n0.358397 0.128119 0.612935 Li\n0.141603 0.128119 0.112935 Li\n0.092725 0.880051 0.731521 Ni\n0.407275 0.880051 0.231521 Ni\n0.623327 0.653824 0.985736 Ni\n0.876673 0.653824 0.485736 Ni\n0.123327 0.346176 0.514264 Ni\n0.376673 0.346176 0.014264 Ni\n0.592725 0.119949 0.768479 Ni\n0.907275 0.119949 0.268479 Ni\n0.354266 0.875080 0.909313 P\n0.145734 0.875080 0.409313 P\n0.608475 0.623260 0.661301 P\n0.891525 0.623260 0.161301 P\n0.108475 0.376740 0.838699 P\n0.391525 0.376740 0.338699 P\n0.854266 0.124920 0.590687 P\n0.645734 0.124920 0.090687 P\n0.213951 0.917497 0.544797 O\n0.933833 0.895386 0.624143 O\n0.286049 0.917497 0.044797 O\n0.566167 0.895386 0.124143 O\n0.266686 0.835005 0.790050 O\n0.526851 0.855824 0.650263 O\n0.233314 0.835005 0.290050 O\n0.973149 0.855824 0.150263 O\n0.441281 0.652753 0.924098 O\n0.692665 0.626566 0.791824 O\n0.058719 0.652753 0.424098 O\n0.692459 0.610535 0.532485 O\n0.016709 0.594300 0.833237 O\n0.807335 0.626566 0.291824 O\n0.807541 0.610535 0.032485 O\n0.483291 0.594300 0.333237 O\n0.516709 0.405700 0.666763 O\n0.192459 0.389465 0.967515 O\n0.192665 0.373434 0.708176 O\n0.983291 0.405700 0.166763 O\n0.307541 0.389465 0.467515 O\n0.941281 0.347247 0.575902 O\n0.307335 0.373434 0.208176 O\n0.558719 0.347247 0.075902 O\n0.026851 0.144176 0.849737 O\n0.766686 0.164995 0.709950 O\n0.473149 0.144176 0.349737 O\n0.733314 0.164995 0.209950 O\n0.433833 0.104614 0.875857 O\n0.713951 0.082503 0.955203 O\n0.066167 0.104614 0.375857 O\n0.786049 0.082503 0.455203 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.6149205210550925,
"density_atomic": 0.0948825992623514,
"volume": 590.2030555166327,
"volume_molar": 6.3469390666129595,
"formula_full": "Li8 Ni8 P8 O32",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -392.27396565,
"energy_per_atom": -7.00489224375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.96196565,
"band_gap": 3.2237,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0002545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.263000Z",
"spacegroup": 14
}
]
}