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=-band_gap&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10226",
"results": [
{
"id": "mp-1311",
"created_at": "2022-09-04T14:41:36.257235Z",
"structure_string": "Cr10 S12\n1.0\n2.972426 -5.148392 0.000000\n2.972426 5.148392 0.000000\n0.000000 0.000000 11.460755\nCr S\n10 12\ndirect\n0.666667 0.333333 0.495726 Cr\n0.666667 0.333333 0.004274 Cr\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.504274 Cr\n0.333333 0.666667 0.995726 Cr\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.339302 0.007249 0.876340 S\n0.007249 0.667947 0.123660 S\n0.667947 0.007249 0.623660 S\n0.339302 0.332053 0.623660 S\n0.332053 0.992751 0.376340 S\n0.992751 0.332053 0.876340 S\n0.332053 0.339302 0.123660 S\n0.007249 0.339302 0.376340 S\n0.660698 0.667947 0.376340 S\n0.660698 0.992751 0.123660 S\n0.992751 0.660698 0.623660 S\n0.667947 0.660698 0.876340 S\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 4.282994203017067,
"density_atomic": 0.06271866395160793,
"volume": 350.7727782111976,
"volume_molar": 9.60183202347315,
"formula_full": "Cr10 S12",
"formula_reduced": "Cr5S6",
"formula_anonymous": "A5B6",
"energy": -165.28784101,
"energy_per_atom": -7.513083682272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.25184101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.5320315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.978000Z",
"spacegroup": 163
},
{
"id": "mp-1076866",
"created_at": "2022-09-04T14:41:31.091272Z",
"structure_string": "La28 Sm4 Co24 Ag8 O80\n1.0\n-0.013073 -0.004850 10.787673\n11.439087 -0.004577 -0.012392\n-5.719516 16.275081 -5.394134\nLa Sm Co Ag O\n28 4 24 8 80\ndirect\n0.306000 0.064422 0.112829 La\n0.310441 0.061847 0.613181 La\n0.310744 0.561785 0.613279 La\n0.806948 0.062457 0.611124 La\n0.809001 0.564930 0.111658 La\n0.811529 0.564555 0.613402 La\n0.197986 0.434019 0.386789 La\n0.195250 0.435249 0.887661 La\n0.196105 0.935416 0.385267 La\n0.195813 0.936407 0.887606 La\n0.699573 0.435382 0.388366 La\n0.698143 0.934594 0.385781 La\n0.695656 0.936947 0.887817 La\n0.061910 0.299210 0.114300 La\n0.059336 0.297387 0.611991 La\n0.058359 0.798335 0.612858 La\n0.559960 0.297628 0.112929 La\n0.561105 0.301308 0.615887 La\n0.559548 0.798649 0.113053 La\n0.558367 0.798350 0.612128 La\n0.448092 0.203235 0.389055 La\n0.448203 0.199958 0.886922 La\n0.444422 0.701490 0.383265 La\n0.447609 0.697216 0.886725 La\n0.946354 0.201397 0.384990 La\n0.943757 0.200978 0.888266 La\n0.945583 0.702797 0.387142 La\n0.946979 0.700457 0.886581 La\n0.306275 0.568814 0.109788 Sm\n0.808589 0.068375 0.111575 Sm\n0.695768 0.436160 0.891396 Sm\n0.060938 0.794447 0.109603 Sm\n0.007423 0.000826 0.002927 Co\n0.007691 0.000635 0.501198 Co\n0.008511 0.501188 0.003892 Co\n0.005049 0.498068 0.494844 Co\n0.509698 0.001897 0.005175 Co\n0.503516 0.997296 0.494144 Co\n0.509170 0.501720 0.004431 Co\n0.506540 0.500165 0.497862 Co\n0.256492 0.250945 0.999533 Co\n0.255370 0.247012 0.496564 Co\n0.259868 0.753877 0.005561 Co\n0.254546 0.747282 0.495708 Co\n0.760092 0.253360 0.006144 Co\n0.754672 0.247124 0.496331 Co\n0.760899 0.752957 0.003360 Co\n0.755579 0.749389 0.498333 Co\n0.106513 0.094558 0.247380 Co\n0.108570 0.099584 0.750171 Co\n0.103738 0.597173 0.248275 Co\n0.604023 0.096189 0.249692 Co\n0.607500 0.596904 0.248377 Co\n0.359599 0.903780 0.248417 Co\n0.862418 0.404290 0.249475 Co\n0.867491 0.900445 0.750508 Co\n0.127524 0.617140 0.750274 Ag\n0.621609 0.121573 0.750413 Ag\n0.624801 0.615388 0.751211 Ag\n0.370573 0.385519 0.249394 Ag\n0.377597 0.378042 0.750887 Ag\n0.368316 0.880223 0.750710 Ag\n0.872819 0.383185 0.750370 Ag\n0.870439 0.885507 0.248543 Ag\n0.123286 0.119437 0.482252 O\n0.118926 0.116327 0.982909 O\n0.120397 0.616842 0.475767 O\n0.123155 0.623338 0.993112 O\n0.621271 0.114926 0.476440 O\n0.625133 0.120686 0.991678 O\n0.623925 0.622093 0.481521 O\n0.624025 0.615642 0.986518 O\n0.143829 0.390839 0.023957 O\n0.135314 0.373577 0.507902 O\n0.137022 0.884194 0.020646 O\n0.139920 0.877841 0.517179 O\n0.641116 0.386548 0.022159 O\n0.639378 0.376554 0.515073 O\n0.646355 0.892769 0.028013 O\n0.635678 0.874696 0.510192 O\n0.367675 0.114232 0.477250 O\n0.373370 0.111299 0.982460 O\n0.367732 0.614873 0.474979 O\n0.375622 0.615882 0.992861 O\n0.869935 0.115001 0.479393 O\n0.873740 0.113886 0.990804 O\n0.870144 0.619125 0.482224 O\n0.871158 0.606428 0.981243 O\n0.389796 0.391654 0.020020 O\n0.384846 0.379184 0.512252 O\n0.394107 0.891373 0.024266 O\n0.382803 0.879751 0.509013 O\n0.894304 0.389481 0.022710 O\n0.883029 0.380476 0.509571 O\n0.895471 0.892969 0.025093 O\n0.885645 0.881534 0.515933 O\n0.091237 0.109632 0.139190 O\n0.079551 0.100833 0.634866 O\n0.093694 0.612349 0.141037 O\n0.077284 0.596398 0.619753 O\n0.596214 0.111403 0.143171 O\n0.578310 0.096461 0.620019 O\n0.589989 0.607561 0.138981 O\n0.573637 0.596303 0.619405 O\n0.458406 0.401970 0.376289 O\n0.463562 0.402732 0.879842 O\n0.442504 0.897085 0.360679 O\n0.463598 0.896736 0.878654 O\n0.942275 0.397435 0.362116 O\n0.960409 0.397254 0.878973 O\n0.957073 0.900377 0.375964 O\n0.950000 0.896367 0.865056 O\n0.332779 0.270960 0.123643 O\n0.327477 0.272520 0.621571 O\n0.330475 0.783291 0.136922 O\n0.335280 0.770312 0.622311 O\n0.834955 0.282896 0.138436 O\n0.827192 0.269543 0.621346 O\n0.843202 0.771799 0.123205 O\n0.837776 0.782190 0.636450 O\n0.196396 0.213877 0.358553 O\n0.196201 0.217411 0.865023 O\n0.194920 0.720135 0.356889 O\n0.206641 0.727066 0.880814 O\n0.695121 0.217627 0.359295 O\n0.708800 0.229738 0.880523 O\n0.699209 0.717114 0.359183 O\n0.705958 0.730965 0.882683 O\n0.414892 0.073270 0.250102 O\n0.389080 0.092269 0.750334 O\n0.418571 0.592723 0.244020 O\n0.393482 0.592518 0.750060 O\n0.918799 0.092907 0.245767 O\n0.916826 0.074248 0.749995 O\n0.915277 0.573344 0.249484 O\n0.889900 0.595783 0.750016 O\n0.140648 0.428754 0.250586 O\n0.142110 0.401594 0.749981 O\n0.166823 0.924906 0.243409 O\n0.136793 0.927948 0.750499 O\n0.673035 0.431143 0.250605 O\n0.644025 0.405514 0.755867 O\n0.640902 0.926883 0.249701 O\n0.679615 0.906957 0.750023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.656194476719021,
"density_atomic": 0.07172106185909921,
"volume": 2007.7784163722724,
"volume_molar": 8.39661405436369,
"formula_full": "La28 Sm4 Co24 Ag8 O80",
"formula_reduced": "La7SmCo6(AgO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1113.97054767,
"energy_per_atom": -7.735906581041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.6985476700002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.0197677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.249000Z",
"spacegroup": 1
},
{
"id": "mp-1202912",
"created_at": "2022-09-04T14:41:31.025784Z",
"structure_string": "Ni4 S4 O40\n1.0\n4.628749 3.321928 -0.801583\n4.628749 -3.321928 -0.801583\n0.502780 0.000000 -23.141259\nNi S O\n4 4 40\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.043420 0.956580 0.250000 Ni\n0.956580 0.043420 0.750000 Ni\n0.422774 0.320469 0.377012 S\n0.679531 0.577226 0.122988 S\n0.577226 0.679531 0.622988 S\n0.320469 0.422774 0.877012 S\n0.155354 0.366431 0.369327 O\n0.633569 0.844646 0.130673 O\n0.844646 0.633569 0.630673 O\n0.366431 0.155354 0.869327 O\n0.541523 0.442875 0.325409 O\n0.557125 0.458477 0.174591 O\n0.458477 0.557125 0.674591 O\n0.442875 0.541523 0.825409 O\n0.424876 0.424001 0.432218 O\n0.575999 0.575124 0.067782 O\n0.575124 0.575999 0.567782 O\n0.424001 0.424876 0.932218 O\n0.553611 0.049240 0.382927 O\n0.950760 0.446389 0.117073 O\n0.446389 0.950760 0.617073 O\n0.049240 0.553611 0.882927 O\n0.890606 0.310367 0.460721 O\n0.689633 0.109394 0.039279 O\n0.109394 0.689633 0.539279 O\n0.310367 0.890606 0.960721 O\n0.136153 0.872752 0.429878 O\n0.127248 0.863847 0.070122 O\n0.863847 0.127248 0.570122 O\n0.872752 0.136153 0.929878 O\n0.801134 0.851213 0.475021 O\n0.148787 0.198866 0.024979 O\n0.198866 0.148787 0.524979 O\n0.851213 0.801134 0.975021 O\n0.752493 0.001233 0.221190 O\n0.998767 0.247507 0.278810 O\n0.247507 0.998767 0.778810 O\n0.001233 0.752493 0.721190 O\n0.068713 0.660668 0.224975 O\n0.339332 0.931287 0.275025 O\n0.931287 0.339332 0.775025 O\n0.660668 0.068713 0.724975 O\n0.922254 0.783671 0.312821 O\n0.216329 0.077746 0.187179 O\n0.077746 0.216329 0.687179 O\n0.783671 0.922254 0.812821 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 2.349202608449206,
"density_atomic": 0.06770293940985257,
"volume": 708.979557141868,
"volume_molar": 8.894947268897484,
"formula_full": "Ni4 S4 O40",
"formula_reduced": "NiSO10",
"formula_anonymous": "ABC10",
"energy": -239.36039081,
"energy_per_atom": -4.986674808541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.71639081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0197201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.011000Z",
"spacegroup": 15
},
{
"id": "mp-1100365",
"created_at": "2022-09-04T14:41:31.033762Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 0.000000 4.781983\n7.854605 0.000000 0.000000\n0.000000 14.032504 0.000000\nCa Sn S\n4 4 12\ndirect\n0.441086 0.823206 0.500000 Ca\n0.558914 0.323206 0.500000 Ca\n0.255077 0.218184 0.000000 Ca\n0.744923 0.718184 0.000000 Ca\n0.056470 0.559984 0.712763 Sn\n0.056470 0.559984 0.287237 Sn\n0.943530 0.059984 0.287237 Sn\n0.943530 0.059984 0.712763 Sn\n0.059491 0.501870 0.500000 S\n0.940509 0.001870 0.500000 S\n0.245876 0.558826 0.000000 S\n0.754124 0.058826 0.000000 S\n0.445405 0.079647 0.651486 S\n0.445405 0.079647 0.348514 S\n0.554595 0.579647 0.348514 S\n0.554595 0.579647 0.651486 S\n0.036566 0.814277 0.821174 S\n0.036566 0.814277 0.178826 S\n0.963434 0.314277 0.178826 S\n0.963434 0.314277 0.821174 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2133110170767902,
"density_atomic": 0.0379456890404115,
"volume": 527.0690954827661,
"volume_molar": 15.870421416215489,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -96.26360483,
"energy_per_atom": -4.8131802415000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.22760483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.777000Z",
"spacegroup": 26
},
{
"id": "mp-1044534",
"created_at": "2022-09-04T14:41:30.978586Z",
"structure_string": "W6 O14\n1.0\n3.857970 0.000000 0.000000\n0.000000 6.360577 0.000000\n0.000000 0.000000 11.642264\nW O\n6 14\ndirect\n0.509540 0.000000 0.772758 W\n0.490460 0.500000 0.727242 W\n0.490460 0.500000 0.272758 W\n0.509540 0.000000 0.227242 W\n0.486555 0.000000 0.500000 W\n0.513445 0.500000 0.000000 W\n0.505973 0.708050 0.863622 O\n0.494027 0.208050 0.636378 O\n0.494027 0.791950 0.363622 O\n0.505973 0.291950 0.136378 O\n0.494027 0.791950 0.636378 O\n0.505973 0.291950 0.863622 O\n0.505973 0.708050 0.136378 O\n0.494027 0.208050 0.363622 O\n0.990001 0.000000 0.500000 O\n0.009999 0.500000 0.000000 O\n0.006553 0.000000 0.212369 O\n0.993447 0.500000 0.287631 O\n0.993447 0.500000 0.712369 O\n0.006553 0.000000 0.787631 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.713252672435556,
"density_atomic": 0.07000631081717318,
"volume": 285.68852959887465,
"volume_molar": 8.602282693809247,
"formula_full": "W6 O14",
"formula_reduced": "W3O7",
"formula_anonymous": "A3B7",
"energy": -187.00981049,
"energy_per_atom": -9.3504905245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.76381049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.435000Z",
"spacegroup": 59
},
{
"id": "mp-1226967",
"created_at": "2022-09-04T14:41:30.995109Z",
"structure_string": "Cd2 Sn1 Ge1 As4\n1.0\n-3.074554 3.074554 5.910977\n3.074554 -3.074554 5.910977\n3.074554 3.074554 -5.910977\nCd Sn Ge As\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Sn\n0.750000 0.250000 0.500000 Ge\n0.106543 0.135621 0.503215 As\n0.632406 0.603329 0.496785 As\n0.396671 0.893457 0.029077 As\n0.864379 0.367594 0.970923 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Sn",
"Ge",
"As"
],
"chemical_system": "As-Cd-Ge-Sn",
"density": 5.318543451345686,
"density_atomic": 0.035793690275337665,
"volume": 223.5030794103984,
"volume_molar": 16.824587556285962,
"formula_full": "Cd2 Sn1 Ge1 As4",
"formula_reduced": "Cd2SnGeAs4",
"formula_anonymous": "ABC2D4",
"energy": -29.98334522,
"energy_per_atom": -3.7479181525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.98334522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.040000Z",
"spacegroup": 82
},
{
"id": "mp-1181939",
"created_at": "2022-09-04T14:41:36.294121Z",
"structure_string": "Co8 Br8 O8\n1.0\n5.818007 0.000000 0.000000\n-0.003354 6.399702 0.000000\n-0.157806 -0.022389 12.650921\nCo Br O\n8 8 8\ndirect\n0.210827 0.631523 0.996004 Co\n0.723676 0.380671 0.504546 Co\n0.789462 0.867863 0.498926 Co\n0.288214 0.131131 0.004143 Co\n0.789117 0.368773 0.003875 Co\n0.290783 0.631803 0.493747 Co\n0.214956 0.132343 0.501038 Co\n0.711720 0.869028 0.995566 Co\n0.930859 0.582999 0.359578 Br\n0.433984 0.411201 0.142232 Br\n0.064660 0.909461 0.858263 Br\n0.560099 0.084787 0.642394 Br\n0.058377 0.412669 0.639064 Br\n0.565505 0.588860 0.857747 Br\n0.934878 0.090535 0.141857 Br\n0.429680 0.907965 0.356579 Br\n0.889419 0.642182 0.048843 O\n0.400807 0.357111 0.453173 O\n0.114008 0.859000 0.545855 O\n0.609864 0.141571 0.951335 O\n0.110409 0.357953 0.951153 O\n0.607702 0.642489 0.549445 O\n0.880982 0.139577 0.455932 O\n0.390014 0.858501 0.048700 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O",
"density": 4.366732232094547,
"density_atomic": 0.050951280939735326,
"volume": 471.0382066426743,
"volume_molar": 11.819409932250633,
"formula_full": "Co8 Br8 O8",
"formula_reduced": "CoBrO",
"formula_anonymous": "ABC",
"energy": -129.82604364,
"energy_per_atom": -5.409418485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.95404363999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.828000Z",
"spacegroup": 1
},
{
"id": "mp-1187001",
"created_at": "2022-09-04T14:41:36.831609Z",
"structure_string": "Sm2 Tl1 In1\n1.0\n0.000000 3.854245 3.854245\n3.854245 0.000000 3.854245\n3.854245 3.854245 0.000000\nSm Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"In"
],
"chemical_system": "In-Sm-Tl",
"density": 8.989544930148355,
"density_atomic": 0.034931082352812275,
"volume": 114.51119549056753,
"volume_molar": 17.240063446001873,
"formula_full": "Sm2 Tl1 In1",
"formula_reduced": "Sm2TlIn",
"formula_anonymous": "ABC2",
"energy": -16.27288739,
"energy_per_atom": -4.0682218475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.27288739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.549000Z",
"spacegroup": 225
},
{
"id": "mp-1200942",
"created_at": "2022-09-04T14:41:30.757548Z",
"structure_string": "Er6 B24 Rh24\n1.0\n-7.537462 0.000000 0.000000\n0.000000 0.000000 -7.530163\n3.768731 -11.198939 0.000000\nEr B Rh\n6 24 24\ndirect\n0.916829 0.250000 0.833657 Er\n0.416829 0.750000 0.833657 Er\n0.083171 0.750000 0.166343 Er\n0.583171 0.250000 0.166343 Er\n0.250000 0.250000 0.500000 Er\n0.750000 0.750000 0.500000 Er\n0.225311 0.076743 0.720676 B\n0.995365 0.576743 0.720676 B\n0.504635 0.576743 0.279324 B\n0.274689 0.076743 0.279324 B\n0.774689 0.923257 0.279324 B\n0.004635 0.423257 0.279324 B\n0.495365 0.423257 0.720676 B\n0.725311 0.923257 0.720676 B\n0.300643 0.391326 0.942106 B\n0.141462 0.891326 0.942106 B\n0.358538 0.891326 0.057894 B\n0.199357 0.391326 0.057894 B\n0.699357 0.608674 0.057894 B\n0.858538 0.108674 0.057894 B\n0.641462 0.108674 0.942106 B\n0.800643 0.608674 0.942106 B\n0.838106 0.087964 0.390760 B\n0.052654 0.587964 0.390760 B\n0.447346 0.587964 0.609240 B\n0.661894 0.087964 0.609240 B\n0.161894 0.912036 0.609240 B\n0.947346 0.412036 0.609240 B\n0.552654 0.412036 0.390760 B\n0.338106 0.912036 0.390760 B\n0.343867 0.096722 0.917821 Rh\n0.073954 0.596722 0.917821 Rh\n0.426046 0.596722 0.082179 Rh\n0.156133 0.096722 0.082179 Rh\n0.656133 0.903278 0.082179 Rh\n0.926046 0.403278 0.082179 Rh\n0.573954 0.403278 0.917821 Rh\n0.843867 0.903278 0.917821 Rh\n0.221329 0.362949 0.749914 Rh\n0.028585 0.862949 0.749914 Rh\n0.471415 0.862949 0.250086 Rh\n0.278671 0.362949 0.250086 Rh\n0.778671 0.637051 0.250086 Rh\n0.971415 0.137051 0.250086 Rh\n0.528585 0.137051 0.749914 Rh\n0.721329 0.637051 0.749914 Rh\n0.943296 0.122976 0.583819 Rh\n0.140523 0.622976 0.583819 Rh\n0.359477 0.622976 0.416181 Rh\n0.556704 0.122976 0.416181 Rh\n0.056704 0.877024 0.416181 Rh\n0.859477 0.377024 0.416181 Rh\n0.640523 0.377024 0.583819 Rh\n0.443296 0.877024 0.583819 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Er",
"B",
"Rh"
],
"chemical_system": "B-Er-Rh",
"density": 9.751504145053579,
"density_atomic": 0.0849546916506766,
"volume": 635.6329350477954,
"volume_molar": 7.088650012129188,
"formula_full": "Er6 B24 Rh24",
"formula_reduced": "Er(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -395.87963255,
"energy_per_atom": -7.331104306481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.87963255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.183000Z",
"spacegroup": 68
},
{
"id": "mp-8577",
"created_at": "2022-09-04T14:41:30.751676Z",
"structure_string": "Sc3 Ga1 C1\n1.0\n4.483205 0.000000 0.000000\n0.000000 4.483205 0.000000\n0.000000 0.000000 4.483205\nSc Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"C"
],
"chemical_system": "C-Ga-Sc",
"density": 3.991578136121836,
"density_atomic": 0.0554886565908342,
"volume": 90.10850698493783,
"volume_molar": 10.852922254734775,
"formula_full": "Sc3 Ga1 C1",
"formula_reduced": "Sc3GaC",
"formula_anonymous": "ABC3",
"energy": -34.61397896,
"energy_per_atom": -6.922795792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.61397896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.66e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.467000Z",
"spacegroup": 221
},
{
"id": "mp-505499",
"created_at": "2022-09-04T14:41:30.746266Z",
"structure_string": "Ta8 B2 Te16\n1.0\n3.622548 0.000000 0.000000\n0.000000 11.615347 0.000000\n0.000000 0.000000 16.914394\nTa B Te\n8 2 16\ndirect\n0.500000 0.072865 0.070873 Ta\n0.500000 0.927134 0.929127 Ta\n0.500000 0.572866 0.429127 Ta\n0.500000 0.427134 0.570873 Ta\n0.000000 0.342850 0.424830 Ta\n0.000000 0.657150 0.575170 Ta\n0.000000 0.842850 0.075170 Ta\n0.000000 0.157150 0.924830 Ta\n0.000000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.300037 0.005672 Te\n0.500000 0.699963 0.994328 Te\n0.500000 0.800037 0.494328 Te\n0.500000 0.199963 0.505672 Te\n0.500000 0.411363 0.308250 Te\n0.500000 0.588637 0.691750 Te\n0.500000 0.911363 0.191750 Te\n0.500000 0.088637 0.808250 Te\n0.000000 0.127841 0.328830 Te\n0.000000 0.872159 0.671170 Te\n0.000000 0.627841 0.171170 Te\n0.000000 0.372159 0.828830 Te\n0.000000 0.202780 0.170835 Te\n0.000000 0.797220 0.829165 Te\n0.000000 0.702780 0.329165 Te\n0.000000 0.297220 0.670835 Te\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"B",
"Te"
],
"chemical_system": "B-Ta-Te",
"density": 8.191303747081738,
"density_atomic": 0.036531757654566545,
"volume": 711.7095280727601,
"volume_molar": 16.484672916489743,
"formula_full": "Ta8 B2 Te16",
"formula_reduced": "Ta4BTe8",
"formula_anonymous": "AB4C8",
"energy": -176.02141029,
"energy_per_atom": -6.770054241923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.26941029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.576000Z",
"spacegroup": 55
},
{
"id": "mp-1025119",
"created_at": "2022-09-04T14:41:30.898338Z",
"structure_string": "La2 Sc2 Si2\n1.0\n-2.368747 2.368747 7.220272\n2.368747 -2.368747 7.220272\n2.368747 2.368747 -7.220272\nLa Sc Si\n2 2 2\ndirect\n0.142935 0.142935 0.000000 La\n0.857065 0.857065 0.000000 La\n0.397425 0.397425 0.000000 Sc\n0.602575 0.602575 0.000000 Sc\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Sc",
"Si"
],
"chemical_system": "La-Sc-Si",
"density": 4.3436539707884645,
"density_atomic": 0.03702545003779873,
"volume": 162.05069739529674,
"volume_molar": 16.264868499510705,
"formula_full": "La2 Sc2 Si2",
"formula_reduced": "LaScSi",
"formula_anonymous": "ABC",
"energy": -34.91717309,
"energy_per_atom": -5.819528848333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.05917309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.289000Z",
"spacegroup": 139
}
]
}